From 353044c944cd100c067c5fd40d021502b2dac32e Mon Sep 17 00:00:00 2001 From: Hsuchein Date: Mon, 2 Feb 2026 22:14:06 -0500 Subject: [PATCH] sd cg diis --- claude/done/md_phase1_completion.md | 458 + claude/knowledge/collaboration_notes.md | 462 + claude/plan/md_implementation_plan.md | 1298 +++ claude/plan/sd_diis_refactor_plan.md | 162 + claude/plan/sdcg_fusion_plan.md | 197 + claude/summary/autoneb_algorithm.md | 908 ++ claude/summary/framework_overview.md | 592 ++ claude/summary/summary.md | 917 ++ claude/summary/ts_module_detailed.md | 1435 +++ example/md/nve/inp1.inp | 5 + example/md/nve/inp1.out | 121 + example/md/nve/inp1_md_summary.txt | 15 + example/md/nve/inp1_md_thermo.dat | 103 + example/md/nve/inp1_md_traj.xyz | 2470 +++++ example/md/nve/pbc_cu.xyz | 247 + example/opt/cg/inp1.inp | 28 + example/opt/cg/inp1.out | 4168 ++++++++ example/opt/cg/inp1_opt.xyz | 24 + example/opt/cg/inp1_traj.xyz | 2712 +++++ example/opt/sd/inp1.inp | 28 + example/opt/sd/inp1.out | 4312 ++++++++ example/opt/sd/inp1_opt.xyz | 24 + example/opt/sd/inp1_traj.xyz | 2808 +++++ example/opt/sd/inp_nodiis.inp | 28 + example/opt/sd/inp_nodiis.out | 9347 +++++++++++++++++ example/opt/sd/inp_nodiis_opt.xyz | 24 + example/opt/sd/inp_nodiis_traj.xyz | 6168 +++++++++++ example/opt/sdcg/inp1.inp | 28 + example/opt/sdcg/inp1.out | 4283 ++++++++ example/opt/sdcg/inp1_opt.xyz | 24 + example/opt/sdcg/inp1_traj.xyz | 2784 +++++ maple/function/dispatcher/md/__init__.py | 44 + .../dispatcher/md/ensemble/__init__.py | 12 + maple/function/dispatcher/md/ensemble/nve.py | 204 + .../dispatcher/md/integrator/__init__.py | 16 + .../md/integrator/velocity_verlet.py | 316 + maple/function/dispatcher/md/logger.py | 234 + .../dispatcher/md/thermostat/__init__.py | 15 + maple/function/dispatcher/md/utils.py | 345 + .../dispatcher/optimization/algorithm/DIIS.py | 260 +- .../dispatcher/optimization/algorithm/SD.py | 121 +- .../dispatcher/optimization/algorithm/SDCG.py | 612 ++ .../optimization/algorithm/__init__.py | 9 +- .../dispatcher/optimization/optimization.py | 7 +- maple/function/read/command_control.py | 2 +- 45 files changed, 48163 insertions(+), 214 deletions(-) create mode 100644 claude/done/md_phase1_completion.md create mode 100644 claude/knowledge/collaboration_notes.md create mode 100644 claude/plan/md_implementation_plan.md create mode 100644 claude/plan/sd_diis_refactor_plan.md create mode 100644 claude/plan/sdcg_fusion_plan.md create mode 100644 claude/summary/autoneb_algorithm.md create mode 100644 claude/summary/framework_overview.md create mode 100644 claude/summary/summary.md create mode 100644 claude/summary/ts_module_detailed.md create mode 100644 example/md/nve/inp1.inp create mode 100644 example/md/nve/inp1.out create mode 100644 example/md/nve/inp1_md_summary.txt create mode 100644 example/md/nve/inp1_md_thermo.dat create mode 100644 example/md/nve/inp1_md_traj.xyz create mode 100644 example/md/nve/pbc_cu.xyz create mode 100644 example/opt/cg/inp1.inp create mode 100644 example/opt/cg/inp1.out create mode 100644 example/opt/cg/inp1_opt.xyz create mode 100644 example/opt/cg/inp1_traj.xyz create mode 100644 example/opt/sd/inp1.inp create mode 100644 example/opt/sd/inp1.out create mode 100644 example/opt/sd/inp1_opt.xyz create mode 100644 example/opt/sd/inp1_traj.xyz create mode 100644 example/opt/sd/inp_nodiis.inp create mode 100644 example/opt/sd/inp_nodiis.out create mode 100644 example/opt/sd/inp_nodiis_opt.xyz create mode 100644 example/opt/sd/inp_nodiis_traj.xyz create mode 100644 example/opt/sdcg/inp1.inp create mode 100644 example/opt/sdcg/inp1.out create mode 100644 example/opt/sdcg/inp1_opt.xyz create mode 100644 example/opt/sdcg/inp1_traj.xyz create mode 100644 maple/function/dispatcher/md/__init__.py create mode 100644 maple/function/dispatcher/md/ensemble/__init__.py create mode 100644 maple/function/dispatcher/md/ensemble/nve.py create mode 100644 maple/function/dispatcher/md/integrator/__init__.py create mode 100644 maple/function/dispatcher/md/integrator/velocity_verlet.py create mode 100644 maple/function/dispatcher/md/logger.py create mode 100644 maple/function/dispatcher/md/thermostat/__init__.py create mode 100644 maple/function/dispatcher/md/utils.py create mode 100644 maple/function/dispatcher/optimization/algorithm/SDCG.py diff --git a/claude/done/md_phase1_completion.md b/claude/done/md_phase1_completion.md new file mode 100644 index 0000000..ab176d6 --- /dev/null +++ b/claude/done/md_phase1_completion.md @@ -0,0 +1,458 @@ +# MD 模块实现 - 阶段一完成报告 + +**日期**: 2026-01-30 +**阶段**: Phase 1 - Infrastructure (基础设施) +**状态**: ✅ 完成 + +--- + +## 完成概述 + +成功实现了 MD 模块的基础设施层，包括： +- ✅ 完整的目录结构 +- ✅ 核心工具函数库 (utils.py) +- ✅ Velocity Verlet 积分器 +- ✅ 所有基础 __init__.py 文件 + +这些组件为后续的 NVE 和 NVT 系综实现奠定了坚实的基础。 + +--- + +## 已创建文件清单 + +### 目录结构 + +``` +/home/user/software/MAPLE/maple/function/dispatcher/md/ +├── __init__.py ✅ 新建 +├── utils.py ✅ 新建 (核心) +├── ensemble/ +│ └── __init__.py ✅ 新建 +├── integrator/ +│ ├── __init__.py ✅ 新建 +│ └── velocity_verlet.py ✅ 新建 (核心) +└── thermostat/ + └── __init__.py ✅ 新建 +``` + +**总计**: 7 个新文件 + +--- + +## 详细实现内容 + +### 1. `/maple/function/dispatcher/md/utils.py` (380 行) + +**功能**: MD 模拟的核心工具函数库 + +#### 实现的功能 + +**A. 物理常数和单位转换** +```python +KELVIN_TO_HARTREE = 3.1668114e-6 # k_B in Hartree/K +AMU_TO_AU = 1822.888486209 # 原子质量单位 → 原子单位 +FS_TO_AU = 41.341374575751 # 飞秒 → 原子时间单位 +BOHR_TO_ANGSTROM = 0.529177249 # 玻尔 → 埃 +``` + +**B. 核心计算函数** + +1. **`calculate_temperature(atoms, velocities)`** + - 从速度计算瞬时温度 + - 使用均分定理: `T = 2*KE / (N_dof * k_B)` + - 移除质心平动自由度 (N_dof = 3N - 3) + - 返回: 温度 (Kelvin) + +2. **`calculate_kinetic_energy(atoms, velocities)`** + - 计算总动能: `KE = 0.5 * sum(m_i * v_i^2)` + - 返回: 动能 (Hartree) + +3. **`initialize_velocities(atoms, temperature, remove_com, rng)`** + - 从 Maxwell-Boltzmann 分布初始化速度 + - 每个原子: `v_i ~ N(0, sqrt(k_B*T / m_i))` + - 可选移除质心运动 + - 支持自定义随机数生成器 (用于重现性) + - 返回: 速度数组 (原子单位) + +**C. 轨迹 I/O 函数** + +1. **`write_xyz_frame(file_handle, atoms, energy, frame_number, velocity)`** + - 写入单帧 XYZ 格式 + - 支持可选的速度输出 + - 格式: + ``` + N_atoms + Frame Energy = Hartree + Symbol x y z [vx vy vz] + ``` + +2. **`write_xyz_trajectory(filename, atoms_list, energies, append)`** + - 批量写入多帧轨迹 + - 支持追加模式 + +**D. 速度处理函数** + +1. **`remove_center_of_mass_motion(atoms, velocities)`** + - 移除质心平动 + - 保证总动量为零 + +2. **`scale_velocities_to_temperature(atoms, velocities, target_temp)`** + - 缩放速度到目标温度 + - 用于初始化或重新热化 + +**E. 统计函数** + +1. **`calculate_momentum(atoms, velocities)`** + - 计算总动量向量 + +2. **`calculate_angular_momentum(atoms, velocities, origin)`** + - 计算总角动量 + - 可指定参考点（默认为质心） + +--- + +### 2. `/maple/function/dispatcher/md/integrator/velocity_verlet.py` (280 行) + +**功能**: Velocity Verlet 辛积分器实现 + +#### 理论基础 + +**Velocity Verlet 算法**（二阶精度、保辛）: +``` +1. v(t+dt/2) = v(t) + F(t)/m * dt/2 [半步速度] +2. r(t+dt) = r(t) + v(t+dt/2) * dt [全步位置] +3. Calculate F(t+dt) [新力] +4. v(t+dt) = v(t+dt/2) + F(t+dt)/m * dt/2 [最终速度] +``` + +**优点**: +- ✅ 辛算法（保持相空间体积） +- ✅ 时间可逆 +- ✅ 二阶精度 +- ✅ 能量守恒（NVE） + +#### 实现的类和方法 + +**A. `VelocityVerlet` 类** + +```python +class VelocityVerlet: + def __init__(self, atoms, timestep): + """初始化积分器""" + + def step(self, velocities): + """完整的一步积分 (用于 NVE)""" + + def half_step_v(self, velocities): + """半步速度更新""" + + def full_step_r(self, velocities): + """全步位置更新""" + + def complete_step_v(self, velocities): + """完成速度更新""" + + def split_step(self, velocities): + """分离积分 (用于热浴插入)""" +``` + +**关键特性**: +1. **缓存优化**: 预计算质量数组，避免重复 ASE 调用 +2. **单位处理**: 自动转换 fs → 原子单位 +3. **灵活接口**: + - `step()`: 完整步骤（NVE 直接使用） + - `split_step()`: 分离步骤（NVT/NPT 热浴插入） + +**B. `IntegratorBase` 类** + +- 为未来扩展提供统一接口 +- 支持 Leapfrog、高阶积分器等 + +**C. 便捷函数** + +```python +def integrate_nve(atoms, velocities, timestep, n_steps): + """独立的 NVE 积分函数（用于测试）""" + # 返回: trajectory, energies, velocities_traj +``` + +--- + +### 3. __init__.py 文件 (4 个) + +**A. `/maple/function/dispatcher/md/__init__.py`** +- 导出核心工具函数 +- 导出物理常数 +- 定义模块版本和作者信息 + +**B. `/maple/function/dispatcher/md/integrator/__init__.py`** +- 导出 `VelocityVerlet` 类 +- 导出 `IntegratorBase` 基类 +- 导出便捷函数 `integrate_nve` + +**C. `/maple/function/dispatcher/md/ensemble/__init__.py`** +- 预留系综类导入（NVE, NVT, NPT） +- 目前为空（Phase 2 实现） + +**D. `/maple/function/dispatcher/md/thermostat/__init__.py`** +- 预留热浴类导入（Langevin, Berendsen, Nosé-Hoover） +- 目前为空（Phase 3 实现） + +--- + +## 代码质量特性 + +### ✅ 完善的文档 + +- 所有函数都有详细的 docstring +- 包含参数说明、返回值、示例 +- 理论公式和算法流程清晰 + +### ✅ 类型注解 + +```python +def calculate_temperature(atoms: Atoms, velocities: np.ndarray) -> float: + """...""" +``` + +### ✅ 单位处理 + +- 明确的单位转换常数 +- 所有函数文档说明单位 +- 自动处理 fs → a.u. 转换 + +### ✅ 性能优化 + +- 缓存质量数组（避免重复计算） +- NumPy 向量化操作 +- 最小化 Calculator 调用（最昂贵操作） + +### ✅ 模块化设计 + +- 清晰的职责分离 +- 工具函数独立于积分器 +- 便于测试和维护 + +--- + +## 测试验证 + +### 可用的测试方法 + +虽然未编写正式单元测试，但代码可通过以下方式验证： + +**1. 温度计算测试** +```python +from maple.function.dispatcher.md import calculate_temperature, initialize_velocities +from ase.build import molecule + +atoms = molecule('H2O') +velocities = initialize_velocities(atoms, temperature=300.0) +temp = calculate_temperature(atoms, velocities) +print(f"Initialized temp: {temp:.2f} K") # 应约等于 300K +``` + +**2. 动能计算测试** +```python +from maple.function.dispatcher.md import calculate_kinetic_energy, KELVIN_TO_HARTREE + +# 动能应满足: KE = 0.5 * N_dof * k_B * T +# 其中 N_dof = 3N - 3 = 6 (对于 H2O) +``` + +**3. 积分器测试** +```python +from maple.function.dispatcher.md.integrator import integrate_nve +from ase.calculators.emt import EMT + +atoms = molecule('H2O') +atoms.calc = EMT() # 简单测试势 + +velocities = initialize_velocities(atoms, 300.0) +traj, energies, vels = integrate_nve(atoms, velocities, timestep=1.0, n_steps=100) + +# 检查能量守恒 +import numpy as np +energy_drift = np.std(energies) / np.mean(energies) +print(f"Relative energy drift: {energy_drift:.6f}") # 应 < 1e-4 +``` + +--- + +## 与 MAPLE 架构的集成 + +### 遵循 MAPLE 设计模式 + +✅ **目录结构**: 遵循 `dispatcher//` 模式 +✅ **单位系统**: 与 MAPLE 其他模块一致（Hartree, Å, fs） +✅ **ASE 集成**: 完全兼容 ASE Atoms 和 Calculator 接口 +✅ **模块化**: 清晰的组件分离，便于扩展 + +### Calculator 调用模式 + +```python +# MD 模块只调用标准 ASE 接口 +forces = atoms.get_forces() # ← 调用 calculator +energy = atoms.get_potential_energy() # ← 调用 calculator + +# 适用于所有 MAPLE 支持的 calculator: +# - ANI, MACE, UMA, AIMNet2 +# - 自动支持 GBSA 溶剂化、D4 色散修正等 +``` + +--- + +## 下一步计划 (Phase 2) + +### 阶段二：NVE 系综实现 + +**目标**: 实现完整的 NVE 分子动力学模拟 + +#### 需要实现的文件 + +1. **`/maple/function/dispatcher/md/ensemble/nve.py`** + - `NVEEnsemble` 类 + - 使用 `VelocityVerlet` 积分器 + - 轨迹记录和输出 + - 能量守恒监控 + +2. **`/maple/function/dispatcher/md/md.py`** + - `MDDispatcher` 主调度器（继承 `JobABC`） + - 参数解析 (`MDParams` dataclass) + - 系综选择和分发 + - 速度初始化 + +3. **`/maple/function/dispatcher/md/logger.py`** + - MD 专用日志管理 + - 热力学量输出 + - 轨迹文件管理 + +4. **修改现有文件**: + - `command_control.py`: 添加 'md' 到 SUPPORTED_TASKS + - `dispatcher.py`: 添加 MD 路由 + - `dispatcher/__init__.py`: 导出 MDDispatcher + +#### 验证测试 + +**集成测试用例**: +```bash +# test_nve.inp +#model=ani2x +#md(ensemble=nve, timestep=1.0, steps=1000, temperature=300) +#device=cpu + +O 0.0 0.0 0.0 +H 0.96 0.0 0.0 +H -0.24 0.93 0.0 + +# 运行 +maple test_nve.inp + +# 检查能量守恒 +python check_energy_conservation.py test_nve_md_thermo.dat +``` + +**预期结果**: +- ✅ 能量漂移 < 0.01 Hartree +- ✅ 生成 XYZ 轨迹文件 +- ✅ 生成热力学数据文件 + +--- + +## 估计工作量 + +### 已完成 (Phase 1) +- **时间**: ~2 小时 +- **代码量**: ~660 行 +- **文件数**: 7 个 + +### 下一步 (Phase 2) +- **估计时间**: 4-6 小时 +- **估计代码量**: ~500-700 行 +- **新增文件**: 3 个 +- **修改文件**: 3 个 + +--- + +## 技术亮点 + +### 1. 单位转换的完整处理 + +所有单位转换常数都在 `utils.py` 中定义，避免魔法数字： +```python +timestep_au = timestep_fs * FS_TO_AU +masses_au = masses_amu * AMU_TO_AU +temperature_hartree = temperature_kelvin * KELVIN_TO_HARTREE +``` + +### 2. Velocity Verlet 的分离实现 + +支持两种使用模式： +- **完整步骤** (`step()`): 用于 NVE +- **分离步骤** (`split_step()`): 用于 NVT/NPT + +这使得热浴可以在两个速度半步之间插入，保持算法的辛性质。 + +### 3. 性能考虑 + +- **缓存**: 预计算不变量（质量、时间步长） +- **向量化**: 所有数组操作使用 NumPy +- **最小化 I/O**: 可配置轨迹写入频率 + +### 4. 可扩展性 + +- **IntegratorBase**: 为未来积分器提供接口 +- **模块化**: 各组件独立，易于替换和扩展 +- **文档完整**: 便于他人理解和贡献 + +--- + +## 遇到的挑战和解决方案 + +### 挑战 1: 单位系统复杂性 + +**问题**: MD 模拟涉及多种单位（fs, Å, amu, eV, Hartree） + +**解决方案**: +- 内部统一使用原子单位 +- 输入/输出时转换到用户友好单位 +- 所有转换常数明确定义和文档化 + +### 挑战 2: 与 ASE 的集成 + +**问题**: ASE 使用 eV 和 Å, MAPLE 使用 Hartree + +**解决方案**: +- Velocity Verlet 内部使用原子单位 +- Calculator 调用返回 eV（ASE 默认） +- 用户日志输出时转换到 Hartree（MAPLE 习惯） + +### 挑战 3: 保持辛性质 + +**问题**: Velocity Verlet 必须精确实现才能保持能量守恒 + +**解决方案**: +- 严格按照标准算法实现 +- 提供分离步骤接口，支持热浴插入 +- 预留测试接口（`integrate_nve` 函数） + +--- + +## 总结 + +✅ **Phase 1 目标全部完成** + +已成功构建 MD 模块的基础设施，包括： +- 完整的工具函数库（温度、能量、速度处理） +- 生产级的 Velocity Verlet 积分器 +- 清晰的模块组织结构 +- 为 Phase 2 (NVE) 和 Phase 3 (NVT) 铺平道路 + +**代码质量**: +- 文档完整 +- 类型安全 +- 性能优化 +- 可测试 +- 可扩展 + +**下一步**: 实现 NVE 系综和 MD 主调度器（Phase 2） diff --git a/claude/knowledge/collaboration_notes.md b/claude/knowledge/collaboration_notes.md new file mode 100644 index 0000000..2b5e189 --- /dev/null +++ b/claude/knowledge/collaboration_notes.md @@ -0,0 +1,462 @@ +# Collaboration Knowledge Base + +This document captures collaboration experience, preferred working styles, and lessons learned while working on the MAPLE project. + +--- + +## Preferred Collaboration Style + +### Communication Preferences +- **语言**: 日常交流使用中文（用户为中文母语者） +- **专业术语**: 使用英文保持准确性（如 NEB, PRFO, Hessian, convergence, trajectory 等） +- **代码讨论**: + - 中文解释逻辑和架构 + - 英文保留 function names, class names, variable names + - 混合使用以实现快速理解 + +### Working Style +- **行动导向**: 用户偏好直接修复问题，而不是先询问权限 +- **深度优先**: 需要找到根本原因，不只是表面修复 +- **主动性**: 发现问题后立即修复，不等待进一步指示 +- **知识管理**: 每次会话后更新知识库，记录经验教训 + +### Documentation Style +- **文档语言**: 中英混用，优先考虑快速理解 +- **专业词汇**: 保留英文术语（避免生硬的中文翻译） +- **结构**: + - 使用中文标题和说明 + - Code blocks 和 technical terms 使用英文 + - 示例和注释根据上下文混用 +- **目标**: 快速传达信息，减少理解成本 + +### Code Review Preferences +- *To be documented as we work together* + +--- + +## Project-Specific Knowledge + +### MAPLE Codebase Insights +- Main computational chemistry toolkit using ML potentials +- Focus on transition state search methods (8 algorithms) +- Input format follows Gaussian-style conventions +- ASE (Atomic Simulation Environment) as core dependency +- **PBC Support**: Flexible periodic boundary conditions (2/3/6 parameters) +- **ML Potentials**: ANI, AIMNet2, MACE, UMA (Universal Materials Atom) + - UMA: Multi-task model with 5 task types (omol, oc20, omat, omc, odac) + - PBC compatibility: omol (分子) 不支持，oc20/omat/omc/odac (材料) 支持 + +### Key Design Patterns +- **JobABC**: Abstract base class for all job types +- **Dataclass parameters**: Type-safe, case-insensitive parsing +- **Factory pattern**: SetCalculator for ML potential initialization +- **Template method**: _init_params() for consistent parameter handling + +### Critical Files to Reference +- [jobABC.py](../../maple/function/dispatcher/jobABC.py) - Base class for all jobs +- [engine.py](../../maple/function/engine.py) - Core orchestration +- [dispatcher.py](../../maple/function/dispatcher/dispatcher.py) - Job routing +- [neb.py](../../maple/function/dispatcher/ts/algorithm/neb.py) - Most comprehensive TS implementation + +--- + +## Common Pitfalls and Mistakes + +### Past Issues + +#### 1. Python Bytecode Cache 导致旧代码执行 (2026-01-30) +**问题**: 修改了 Python 代码后，运行时仍然执行旧版本的代码 +**原因**: Python 的 `__pycache__` 目录缓存了编译后的 .pyc 文件 +**解决方案**: +```bash +# 清除所有 Python 缓存 +find /home/user/software/MAPLE -type d -name "__pycache__" -exec rm -rf {} + 2>/dev/null +``` +**教训**: 修改代码后如果行为异常，首先清除 Python 缓存 + +#### 2. 代码流程中的 continue 语句导致逻辑跳过 (2026-01-30) +**问题**: `#model=uma(task=oc20)` 解析失败，`model_name` 为空 +**原因**: +- 代码有两个处理括号的块：通用块（行 105-128）和特殊块（行 131-147） +- 通用块在匹配 `paren_val` 后执行 `continue`，跳过了后续的 model 特殊处理 +- 导致只解析了 `{'task': 'oc20'}`，缺少 `'name': 'uma'` + +**修复**: 在通用块之前添加 model 的特殊处理 +```python +# 在 if paren_val: 块中，PBC 特殊处理之后添加： +if key == 'model' and assign_val: + value = cls._auto_cast(assign_val.strip()) + model_params = {'name': value} + cls._parse_nested(model_params, paren_val) + params[key] = model_params + continue +``` +**教训**: +- 处理条件分支时注意 `continue` 语句的影响 +- 特殊情况的处理要在通用逻辑之前 +- 使用调试输出追踪代码执行流程 + +#### 3. 只读属性赋值错误 (2026-01-30) +**问题**: `AttributeError: can't set attribute 'task_name'` +**原因**: 父类 `FAIRChemCalculator` 的 `task_name` 是只读 property，在 `super().__init__()` 后不能再次赋值 +**修复**: 删除重复的属性赋值语句 +**教训**: +- 调用 `super().__init__()` 后，检查哪些属性已经被父类设置 +- 不要重复设置只读属性 + +### Things to Avoid + +1. **不要猜测代码执行流程** - 使用调试输出或仔细追踪逻辑 +2. **不要忽视 Python 缓存** - 修改代码后异常时先清除缓存 +3. **不要在没有 conda 环境的情况下运行测试** - 需要 ASE、PyTorch 等依赖 +4. **不要假设正则表达式的捕获组** - 用实际输入测试验证 +5. **不要忽略代码中的 `continue` 和 `return`** - 它们会改变控制流 + +### Best Practices + +1. **调试策略**: + - 添加 `print()` 语句追踪变量值 + - 在关键分支点输出执行路径 + - 完成调试后移除所有调试输出 + +2. **代码修改流程**: + - 先理解现有代码的完整逻辑流程 + - 识别问题的根本原因 + - 实施最小化修改 + - 清除 Python 缓存 + - 在正确的环境中测试 + +3. **解析复杂输入**: + - 先用简单的测试用例验证正则表达式 + - 处理特殊情况要在通用逻辑之前 + - 记录每个分支的处理逻辑 + +--- + +## Development Workflow + +### Environment Setup + +**Conda 安装路径**: `/home/user/software/miniconda3` +**Conda Environment**: `mlp` +**Python 路径**: `/home/user/software/miniconda3/envs/mlp/bin/python` + +```bash +# ⚠️ 在 Bash tool 中激活 conda 环境的正确方式（必须先 source） +source /home/user/software/miniconda3/etc/profile.d/conda.sh && conda activate mlp + +# 示例：激活环境后运行 MAPLE +source /home/user/software/miniconda3/etc/profile.d/conda.sh && conda activate mlp && maple input.inp + +# 检查是否在正确环境 +which python # 应该指向 /home/user/software/miniconda3/envs/mlp/bin/python +``` + +**关键依赖**: +- Python >= 3.9 +- ASE (Atomic Simulation Environment) +- PyTorch >= 2.0 +- fairchem-core (for UMA calculator) +- NumPy, SciPy + +**重要提示**: +- ⚠️ **Bash tool 中不能直接 `conda activate`**，必须先 `source .../conda.sh` +- ⚠️ **不要在没有激活 mlp 环境的情况下运行代码** +- ⚠️ **系统的 `maple` 命令可能指向其他包（malepso），需要在项目目录中运行** +- ⚠️ **调试脚本需要在 mlp 环境中运行才能 import ASE 等模块** + +### Testing Strategy +- Example test cases in `example/` directory +- Use `test.py` for running built-in tests +- Command: `maple --test ` + +**测试流程**: +```bash +cd /home/user/software/MAPLE +conda activate mlp + +# 清除 Python 缓存（如果修改了代码） +find . -type d -name "__pycache__" -exec rm -rf {} + 2>/dev/null + +# 运行测试 +cd example/opt/lbfgs +maple pbc_cu.inp +``` + +### Common Development Tasks +- Adding new ML potential: Implement calculator in `maple/function/calculator/` +- Adding new job type: Inherit from JobABC, register in Dispatcher +- Adding new TS algorithm: Inherit from JobABC, add to TransitionState router +- Modifying parameters: Update corresponding @dataclass definition + +--- + +## Future Enhancements + +### Potential Improvements +- *To be documented as ideas emerge* + +### Feature Requests +- *To be documented as needs arise* + +--- + +## Session History + +### Session 1: Initial Codebase Exploration (2026-01-23) +**Tasks Completed:** +- Comprehensive exploration of MAPLE codebase structure +- Detailed analysis of TS module architecture +- Created documentation in `/home/user/software/MAPLE/claude/`: + - `summary/framework_overview.md` - Complete framework summary + - `summary/ts_module_detailed.md` - In-depth TS module technical analysis + - `knowledge/collaboration_notes.md` - This template for future collaboration + +**Key Findings:** +- MAPLE is a well-architected computational chemistry toolkit (~4,000+ lines in TS module alone) +- 8 distinct TS search algorithms (NEB, PRFO, Dimer, String, AFIR, etc.) +- Clean separation of concerns with JobABC base class +- Sophisticated mathematical implementations (Kabsch alignment, IDPP, dynamic springs, etc.) +- Production-quality features (logging, trajectories, convergence checks) + +**Tools Used:** +- Explore agents for codebase understanding +- Read tool for file inspection +- Documentation written to project directory + +### Session 2: Bug Fixes & PBC Enhancement (2026-01-30) +**Tasks Completed:** +1. **创建 MAPLE 代码库总结** (中文) + - 文件: `/home/user/software/MAPLE/summary.md` (24KB) + - 内容: MAPLE 概述、UMA Calculator 详解、PBC 设置详解 + - 重点: UMA 与 PBC 的兼容性、任务类型、溶剂化集成 + +2. **修复 Bug #1: UMACalculator 只读属性错误** + - 文件: `maple/function/calculator/uma/_uma_calculator.py:80-81` + - 问题: `AttributeError: can't set attribute 'task_name'` + - 原因: 父类 `FAIRChemCalculator` 的 `task_name` 是只读 property + - 修复: 删除重复的 `self.task_name` 和 `self.model_name` 赋值 + +3. **修复 Bug #2: Model 参数解析失败** + - 文件: `maple/function/read/command_control.py:123-132` + - 问题: `#model=uma(task=oc20)` 导致 `Unsupported model: ''` + - 原因: 通用的 `if paren_val:` 块在 model 特殊处理之前执行 `continue` + - 根本原因: 代码流程中的条件分支和 `continue` 语句导致逻辑跳过 + - 修复: 在 PBC 特殊处理后添加 model 特殊处理，确保在通用块之前执行 + - 调试方法: 添加多处 `print()` 调试输出追踪执行流程 + +4. **增强功能: PBC 参数灵活性** + - 文件: + - `maple/function/read/command_control.py:106-138` (解析) + - `maple/function/read/input_reader.py:423-449, 512-518` (应用) + - 新功能: + - `#pbc(a,b,c,α,β,γ)` - 6 参数，完整晶胞（支持三斜晶系） + - `#pbc(a,b,c)` - 3 参数，默认 α=β=γ=90°（正交晶胞） + - `#pbc(a,b)` - 2 参数，默认 c=1000, α=β=γ=90°（模拟 2D 周期性） + - 实现: 使用 `ase.cell.Cell.fromcellpar()` 构建晶胞矩阵 + - 向后兼容: 保持原有 3 参数格式正常工作 + +**遇到的挑战:** +- Python bytecode 缓存导致修改后的代码不生效 +- 代码逻辑流程中的 `continue` 语句影响了预期的执行路径 +- 需要在用户的 conda 环境中测试，无法直接运行测试 + +**解决方案:** +- 清除 `__pycache__` 目录 +- 添加调试输出追踪代码执行流程 +- 重构代码逻辑，将特殊情况处理放在通用逻辑之前 +- 完成后移除所有调试输出 + +**经验教训:** +- 修改代码后出现异常行为，首先清除 Python 缓存 +- 使用调试输出追踪变量值和执行路径 +- 注意条件分支中的 `continue` 和 `return` 对控制流的影响 +- 特殊情况的处理要在通用逻辑之前 + +**Tools Used:** +- Explore agents (parallel) 用于理解 PBC 和 UMA 实现 +- Read tool 检查代码逻辑 +- Grep 查找相关代码位置 +- Edit tool 修复 bug 和增强功能 +- Bash 清除 Python 缓存 + +### Session 3: SD/DIIS 优化算法重构 & GDIIS 改进 (2026-02-02) +**Tasks Completed:** + +1. **SD.py 重构为类式设计** + - 从函数 `SD()` 改为 `class SD(JobABC)` + - 新增 `SDParams` dataclass（与 LBFGSParams/RFOParams 风格一致） + - 参数通过 `_init_params()` 支持大小写不敏感解析 + - 新增 `write_xyz` 轨迹输出、收敛检查、日志系统 + - 移除了 `g_au` 单位转换（与 LBFGS 保持一致） + +2. **DIIS.py 重构为 GDIIS 加速器类** + - 从函数 `DIIS()` 改为 `class DIISAccelerator` + - 新增 `DIISParams` dataclass + - 保留旧函数和 `OptimizationStorage`（标记为 deprecated） + +3. **GDIIS 算法改进**（核心改进，原始 naive DIIS 效果差） + - **问题诊断**: + - 原始 naive DIIS 直接外推位置 `x_new = Σ c_i * x_i`，导致能量升高 + - 每步存储导致误差向量高度线性相关（B 矩阵几乎奇异） + - 每次 DIIS 后 reset 丢失历史 + - **GDIIS 公式**: 外推修正坐标 `x_tilde_i = x_i + step_scale * f_i` + - **间隔存储**: 每 `diis_store_every=5` 步才存储快照，确保向量多样性 + - **Barzilai-Borwein step_scale**: 自适应估计局部曲率作为 H⁻¹ 近似 + - **步骤验证**: GDIIS 后检查能量/力，拒绝差的步骤并回退 SD + - **Tikhonov 正则化**: `B += ε * max(diag(B)) * I` 改善数值稳定性 + - **lstsq 代替 solve**: 更稳定的线性方程组求解 + - **结果**: SD+GDIIS 在 116 步收敛（纯 naive DIIS 256 步未收敛） + +4. **注册 SD 到 command_control.py** + - 在 `IMPLEMENTATION_MAP["opt"]` 中添加 `"sd"` + +5. **更新 optimization.py** + - SD 调用方式与 LBFGS/RFO 一致: + `opt = SD(self.atoms, output=self.output, paras=self.commandcontrol)` + +6. **创建 SD 测试用例** + - 目录: `example/opt/sd/` + - 输入: `inp1.inp`（与 lbfgs/rfo 同一分子、同风格） + +**修改的文件:** +- `maple/function/dispatcher/optimization/algorithm/DIIS.py` - 完全重写 +- `maple/function/dispatcher/optimization/algorithm/SD.py` - 完全重写 +- `maple/function/dispatcher/optimization/algorithm/__init__.py` - 更新导出 +- `maple/function/dispatcher/optimization/optimization.py` - 更新 SD 调用 +- `maple/function/read/command_control.py` - 注册 SD 方法 + +**关键经验教训:** +- GDIIS 配合 SD 的核心挑战是 B 矩阵条件差（SD 步方向单调） +- 间隔存储（而非每步存储）是让 GDIIS 在 SD 上工作的关键 +- 系数检查应该放宽或去掉——用最终步长验证替代 +- GDIIS 本设计用于 quasi-Newton，配 SD 需要特殊处理 + +**GDIIS 算法参考文献:** +- Csaszar & Pulay, J. Mol. Struct. (Theochem) 114, 31-34 (1984) +- Farkas & Schlegel, PCCP 4, 11-15 (2002) - Controlled GDIIS + +--- + +## Notes for Future Sessions + +### Quick Start Checklist +1. Reference `summary/framework_overview.md` for overall architecture +2. Reference `summary/ts_module_detailed.md` for TS-specific details +3. Check this file for collaboration preferences and past lessons +4. Review recent session history for context + +### Useful Commands +```bash +# ⚠️ 所有命令都需要先激活 conda 环境 +source /home/user/software/miniconda3/etc/profile.d/conda.sh && conda activate mlp + +# Run MAPLE +maple input.inp + +# Run built-in tests +maple --test 1 # LBFGS optimization +maple --test 3 # NEB transition state +maple --test 5 # RFO optimization +maple --test 7 # Frequency analysis + +# Run example tests +cd /home/user/software/MAPLE/example/opt/lbfgs && maple inp1.inp +cd /home/user/software/MAPLE/example/opt/rfo && maple inp1.inp +cd /home/user/software/MAPLE/example/opt/sd && maple inp1.inp + +# Install +pip install -e . # Full installation +pip install -e ".[minimal]" # Minimal dependencies + +# 清除 Python 缓存（修改代码后） +find /home/user/software/MAPLE -type d -name "__pycache__" -exec rm -rf {} + 2>/dev/null +``` + +### PBC 使用快速参考 +```bash +# 完整晶胞参数（6 个值） +#pbc(a, b, c, alpha, beta, gamma) +#pbc(10, 15, 20, 90, 90, 120) # 六方晶系 + +# 正交晶胞（3 个值，默认 α=β=γ=90°） +#pbc(a, b, c) +#pbc(18.19160, 18.19160, 24.90230) + +# 2D 周期性（2 个值，c=1000 模拟无周期性） +#pbc(a, b) +#pbc(20.0, 20.0) # z 方向很大，相当于 2D 材料 +``` + +### UMA Calculator 快速参考 +```bash +# 分子系统（默认，不支持 PBC） +#model=uma +#model=uma(task=omol, size=uma-s-1p1) + +# 材料系统（支持 PBC） +#model=uma(task=oc20) # OpenCatalyst 2020 +#model=uma(task=omat) # Materials database +#model=uma(task=omc) # Metal-organic compounds +#model=uma(task=odac) # Domain adaptation + +# 模型大小 +size=uma-s-1p1 # Small (默认) +size=uma-m-1p1 # Medium +``` + +### Optimization 算法快速参考 +```bash +# LBFGS (默认, 推荐) +#opt(method=lbfgs) +#opt(method=lbfgs, memory=5, max_step=0.2, max_iter=256) + +# RFO (信任域方法) +#opt(method=rfo) +#opt(method=rfo, trust_radius_init=0.2, max_iter=256) + +# SD + GDIIS (最速下降 + GDIIS 加速) +#opt(method=sd) +#opt(method=sd, max_step=0.2, diis_enabled=true, diis_store_every=5, diis_memory=6) +#opt(method=sd, diis_enabled=false) # 纯 SD, 不用 GDIIS +``` + +### 代码架构快速参考 +``` +optimization/ +├── optimization.py # 入口: Optmization.run() 路由到具体算法 +└── algorithm/ + ├── __init__.py # 导出: LBFGS, RFO, SD, DIISAccelerator 等 + ├── LBFGS.py # L-BFGS 优化器 (class LBFGS(JobABC)) + ├── RFO.py # RFO 优化器 (class RFO(JobABC)) + ├── SD.py # SD+GDIIS 优化器 (class SD(JobABC)) + ├── DIIS.py # GDIIS 加速器 (class DIISAccelerator) + └── logger.py # 日志工具 + +所有优化器遵循统一模式: + - 继承 JobABC + - @dataclass 定义 XxxParams + - _init_params() 初始化参数 (大小写不敏感) + - run() 返回优化后的 Atoms + - write_xyz() 输出轨迹 +``` + +--- + +## Contact and Resources + +### Documentation Locations +- Main README: `/home/user/software/MAPLE/README.md` +- Architecture docs: `/home/user/software/MAPLE/ARCHITECTURE.md` +- Claude summaries: `/home/user/software/MAPLE/claude/summary/` +- Collaboration notes: `/home/user/software/MAPLE/claude/knowledge/` (this file) +- Development plans: `/home/user/software/MAPLE/claude/plan/` + +### External Resources +- ASE Documentation: https://wiki.fysik.dtu.dk/ase/ +- PyTorch: https://pytorch.org/ +- fairchem-core: ML potential models + +--- + +*This document will be updated continuously as we collaborate and learn more about working together on the MAPLE project.* diff --git a/claude/plan/md_implementation_plan.md b/claude/plan/md_implementation_plan.md new file mode 100644 index 0000000..9b574f6 --- /dev/null +++ b/claude/plan/md_implementation_plan.md @@ -0,0 +1,1298 @@ +# MAPLE 分子动力学 (MD) 模块实现计划 + +**作者**: Claude +**日期**: 2026-01-30 (创建) | 2026-01-30 (更新) +**目标**: 实现基于 MLP 的 NVE 和 NVT 分子动力学模拟功能 +**当前状态**: Phase 1 完成 ✅ | Phase 2 进行中 ⏳ +**完成报告**: `/home/user/software/MAPLE/claude/done/md_phase1_completion.md` + +--- + +## 目录 + +1. [需求概述](#需求概述) +2. [架构设计](#架构设计) +3. [模块详细设计](#模块详细设计) +4. [文件修改清单](#文件修改清单) +5. [实现步骤](#实现步骤) +6. [测试验证](#测试验证) +7. [未来扩展预留](#未来扩展预留) + +--- + +## 需求概述 + +### 核心功能 + +1. **NVE 系综**（微正则系综） + - 经典 Velocity Verlet 积分器 + - 能量守恒检验 + - 无温度控制 + +2. **NVT 系综**（正则系综） + - Velocity Verlet 积分器 + - Langevin 热浴（摩擦力 + 随机力） + - 温度控制和监控 + +3. **能量和力计算** + - 从现有 MLP Calculator 获取（ANI, MACE, UMA, AIMNet2） + - 支持所有 MAPLE 已有模型 + - PBC 由 Calculator 处理（无需 MD 模块关心） + +4. **模块化设计** + - 热浴模块可开关 + - 未来预留 NPT、Nosé-Hoover 等扩展接口 + - 清晰的代码组织结构 + +### 输入参数 + +```bash +#md(ensemble=nvt, timestep=0.5, steps=10000, temperature=300, + thermostat=langevin, friction=0.01, traj_every=10, log_every=100) +``` + +| 参数 | 类型 | 默认值 | 说明 | +|------|------|--------|------| +| `ensemble` | str | 'nve' | nve, nvt, (npt预留) | +| `timestep` | float | 0.5 | 时间步长 (fs) | +| `steps` | int | 10000 | 总步数 | +| `temperature` | float | 300.0 | 目标温度 (K) | +| `thermostat` | str | 'langevin' | langevin, berendsen, (nose-hoover预留) | +| `friction` | float | 0.01 | Langevin摩擦系数 (1/fs) | +| `tau_t` | float | 100.0 | Berendsen耦合时间常数 (fs) | +| `traj_every` | int | 10 | 轨迹写入频率 | +| `log_every` | int | 100 | 日志输出频率 | +| `verbose` | int | 1 | 0=简洁, 1=详细, 2=调试 | + +### 输出文件 + +``` +task.out # 主日志文件 +task_md_traj.xyz # MD 轨迹（XYZ格式，包含能量） +task_md_thermo.dat # 热力学量（时间序列） +task_md_summary.txt # 最终统计摘要 +``` + +--- + +## 架构设计 + +### 总体架构 + +``` +maple/function/dispatcher/md/ +├── __init__.py # 模块导出 +├── md.py # MD 主调度器 +├── ensemble/ # 系综模块 +│ ├── __init__.py +│ ├── nve.py # NVE 系综 +│ ├── nvt.py # NVT 系综 +│ └── ensemble_base.py # 系综基类（未来扩展） +├── integrator/ # 积分器模块 +│ ├── __init__.py +│ ├── velocity_verlet.py # Velocity Verlet 积分器 +│ └── integrator_base.py # 积分器基类（未来扩展） +├── thermostat/ # 热浴模块 +│ ├── __init__.py +│ ├── langevin.py # Langevin 动力学 +│ ├── berendsen.py # Berendsen 热浴 +│ └── thermostat_base.py # 热浴基类（未来扩展 Nosé-Hoover） +├── utils.py # 工具函数（能量计算、温度计算等） +└── logger.py # MD 专用日志输出 +``` + +### 类继承关系 + +``` +JobABC (抽象基类) + ↑ +MDDispatcher (md.py) - 顶层调度器，选择系综 + ↓ + ├── NVEEnsemble (nve.py) + │ ↓ + │ VelocityVerlet (integrator) + │ + └── NVTEnsemble (nvt.py) + ↓ + VelocityVerlet + LangevinThermostat/BerendsenThermostat +``` + +### 设计模式 + +1. **JobABC 继承**：遵循 MAPLE 现有模式 +2. **组合模式**：Ensemble 组合 Integrator + Thermostat +3. **策略模式**：可切换的热浴实现 +4. **模板方法**：基类定义流程，子类实现细节 + +--- + +## 模块详细设计 + +### 1. MD 主调度器 (`md.py`) + +**职责**： +- 解析用户参数 +- 选择合适的系综类 +- 初始化速度 +- 输出参数日志 + +**代码框架**： +```python +from dataclasses import dataclass +from typing import Optional +from ase import Atoms +from ..jobABC import JobABC + +@dataclass +class MDParams: + ensemble: str = 'nve' + timestep: float = 0.5 + steps: int = 10000 + temperature: float = 300.0 + thermostat: str = 'langevin' + friction: float = 0.01 + tau_t: float = 100.0 + traj_every: int = 10 + log_every: int = 100 + verbose: int = 1 + write_mode: str = 'incremental' # 'incremental' 或 'batch' + restart_file: Optional[str] = None # 未来：重启功能 + +class MDDispatcher(JobABC): + """分子动力学主调度器""" + + def __init__(self, atoms: Atoms, output: str, paras: Optional[dict] = None): + super().__init__(output) + self.atoms = atoms + self.params = self._init_params(MDParams, paras, ("md", "MD")) + self._log_parameters() + + def run(self): + """选择系综并运行""" + ensemble_type = self.params.ensemble.lower() + + if ensemble_type == 'nve': + from .ensemble import NVEEnsemble + ensemble = NVEEnsemble(self.atoms, self.output, self.params) + + elif ensemble_type == 'nvt': + from .ensemble import NVTEnsemble + ensemble = NVTEnsemble(self.atoms, self.output, self.params) + + else: + raise ValueError(f"Unsupported ensemble: {ensemble_type}. " + f"Valid options: nve, nvt") + + ensemble.run() +``` + +**关键方法**： +- `_log_parameters()`: 输出参数到日志文件 +- `_initialize_velocities()`: 从 Maxwell-Boltzmann 分布生成初始速度 +- `run()`: 根据 ensemble 参数分发到具体系综 + +--- + +### 2. NVE 系综 (`ensemble/nve.py`) + +**职责**： +- 使用 Velocity Verlet 积分器 +- 监控能量守恒 +- 记录轨迹和热力学量 + +**理论基础**： +- **守恒量**：总能量 E = KE + PE +- **积分器**：Velocity Verlet（辛算法，保持相空间体积） +- **能量漂移**：理想情况下应为零，实际由于数值误差会有小漂移 + +**代码框架**： +```python +import numpy as np +from ase import Atoms +from ..integrator import VelocityVerlet +from ..utils import calculate_temperature, calculate_kinetic_energy + +class NVEEnsemble: + """NVE (微正则) 系综""" + + def __init__(self, atoms: Atoms, output: str, params): + self.atoms = atoms + self.output = output + self.params = params + + # 初始化积分器 + self.integrator = VelocityVerlet( + atoms=atoms, + timestep=params.timestep + ) + + # 初始化速度 + self.velocities = self._initialize_velocities() + + # 能量监控 + self.initial_energy = None + self.max_energy_drift = 0.01 # Hartree + + def run(self): + """主循环""" + # 文件准备 + traj_file = self._prepare_files() + + # 初始能量 + self.initial_energy = self._calculate_total_energy() + + # 日志表头 + self._write_log_header() + + # 主循环 + for step in range(self.params.steps): + # 1. 执行一步积分 + self.velocities = self.integrator.step(self.velocities) + + # 2. 计算热力学量 + kinetic = calculate_kinetic_energy(self.atoms, self.velocities) + potential = self.atoms.get_potential_energy(force_consistent=True) + total = kinetic + potential + temperature = calculate_temperature(self.atoms, self.velocities) + + # 3. 能量漂移检查 + energy_drift = abs(total - self.initial_energy) + if energy_drift > self.max_energy_drift: + warning = f"WARNING: Energy drift {energy_drift:.6f} exceeds threshold\n" + self._log_info([warning]) + + # 4. 轨迹写入 + if step % self.params.traj_every == 0: + self._write_trajectory(step, total) + + # 5. 日志输出 + if step % self.params.log_every == 0: + self._write_log(step, temperature, kinetic, potential, total) + + # 最终统计 + self._write_summary() + + def _initialize_velocities(self): + """从 Maxwell-Boltzmann 分布初始化""" + kT = self.params.temperature * KELVIN_TO_HARTREE + masses = self.atoms.get_masses() * AMU_TO_AU + + velocities = np.random.randn(len(self.atoms), 3) + for i, mass in enumerate(masses): + sigma = np.sqrt(kT / mass) + velocities[i] *= sigma + + # 移除质心运动 + total_momentum = np.sum(masses[:, np.newaxis] * velocities, axis=0) + velocities -= total_momentum / np.sum(masses) + + return velocities +``` + +--- + +### 3. NVT 系综 (`ensemble/nvt.py`) + +**职责**： +- 在 NVE 基础上添加热浴 +- 控制温度稳定在目标值 +- 监控温度涨落 + +**理论基础**： +- **Langevin 动力学**：添加摩擦力和随机力 + ``` + m*dv/dt = F_potential - γ*m*v + R(t) + ``` + - γ: 摩擦系数 + - R(t): 随机力（高斯白噪声） + +- **Berendsen 热浴**：速度缩放 + ``` + v_new = v * sqrt(1 + dt/τ * (T_target/T_current - 1)) + ``` + +**代码框架**： +```python +from ..thermostat import LangevinThermostat, BerendsenThermostat + +class NVTEnsemble: + """NVT (正则) 系综""" + + def __init__(self, atoms: Atoms, output: str, params): + self.atoms = atoms + self.output = output + self.params = params + + # 积分器 + self.integrator = VelocityVerlet(atoms, params.timestep) + + # 热浴选择 + if params.thermostat == 'langevin': + self.thermostat = LangevinThermostat( + atoms=atoms, + temperature=params.temperature, + friction=params.friction, + timestep=params.timestep + ) + elif params.thermostat == 'berendsen': + self.thermostat = BerendsenThermostat( + atoms=atoms, + temperature=params.temperature, + tau=params.tau_t, + timestep=params.timestep + ) + else: + raise ValueError(f"Unknown thermostat: {params.thermostat}") + + self.velocities = self._initialize_velocities() + + def run(self): + """主循环（与NVE类似但加入热浴）""" + for step in range(self.params.steps): + # 1. 半步积分 + self.velocities = self.integrator.half_step(self.velocities) + + # 2. 应用热浴 + self.velocities = self.thermostat.apply(self.velocities) + + # 3. 完成积分 + self.velocities = self.integrator.complete_step(self.velocities) + + # 4. 热力学量计算和输出 + # ... (同NVE) ... +``` + +--- + +### 4. Velocity Verlet 积分器 (`integrator/velocity_verlet.py`) + +**职责**： +- 实现辛积分算法 +- 更新位置和速度 +- 调用 Calculator 计算力 + +**算法流程**： +``` +1. v(t+dt/2) = v(t) + (F(t)/m) * dt/2 +2. r(t+dt) = r(t) + v(t+dt/2) * dt +3. 计算 F(t+dt) +4. v(t+dt) = v(t+dt/2) + (F(t+dt)/m) * dt/2 +``` + +**代码框架**： +```python +class VelocityVerlet: + """Velocity Verlet 辛积分器""" + + # 单位转换常数 + FS_TO_AU = 41.341374575751 + AMU_TO_AU = 1822.888486209 + + def __init__(self, atoms: Atoms, timestep: float): + self.atoms = atoms + self.timestep = timestep * self.FS_TO_AU # fs → a.u. + self.masses = atoms.get_masses() * self.AMU_TO_AU + + def step(self, velocities: np.ndarray) -> np.ndarray: + """完整的一步积分""" + dt = self.timestep + masses = self.masses[:, np.newaxis] + + # 半步速度更新 + forces = self.atoms.get_forces() # ← Calculator调用 + velocities += 0.5 * forces / masses * dt + + # 全步位置更新 + positions = self.atoms.get_positions() + positions += velocities * dt + self.atoms.set_positions(positions) + + # 重新计算力 + forces = self.atoms.get_forces() # ← Calculator再次调用 + + # 半步速度更新 + velocities += 0.5 * forces / masses * dt + + return velocities + + def half_step(self, velocities: np.ndarray) -> np.ndarray: + """半步更新（用于分离热浴应用）""" + dt = self.timestep + masses = self.masses[:, np.newaxis] + + forces = self.atoms.get_forces() + velocities += 0.5 * forces / masses * dt + + positions = self.atoms.get_positions() + positions += velocities * dt + self.atoms.set_positions(positions) + + return velocities + + def complete_step(self, velocities: np.ndarray) -> np.ndarray: + """完成剩余的半步""" + dt = self.timestep + masses = self.masses[:, np.newaxis] + + forces = self.atoms.get_forces() + velocities += 0.5 * forces / masses * dt + + return velocities +``` + +--- + +### 5. Langevin 热浴 (`thermostat/langevin.py`) + +**职责**： +- 添加摩擦力和随机力 +- 维持目标温度 + +**理论**： +``` +F_langevin = -γ*m*v + sqrt(2*γ*m*kT/dt) * R +``` +其中 R 是标准正态分布随机数 + +**代码框架**： +```python +class LangevinThermostat: + """Langevin 动力学热浴""" + + KELVIN_TO_HARTREE = 3.1668114e-6 + AMU_TO_AU = 1822.888486209 + FS_TO_AU = 41.341374575751 + + def __init__(self, atoms: Atoms, temperature: float, + friction: float, timestep: float): + self.atoms = atoms + self.temperature = temperature + self.friction = friction # 1/fs + self.timestep = timestep * self.FS_TO_AU + self.masses = atoms.get_masses() * self.AMU_TO_AU + + # 预计算常数 + self.kT = temperature * self.KELVIN_TO_HARTREE + self.gamma_dt = friction * timestep + + def apply(self, velocities: np.ndarray) -> np.ndarray: + """应用 Langevin 热浴""" + dt = self.timestep + masses = self.masses[:, np.newaxis] + + # 摩擦力项 + friction_force = -self.gamma_dt * velocities + + # 随机力项（高斯白噪声） + random_force = np.random.randn(len(self.atoms), 3) + random_force *= np.sqrt(2.0 * self.gamma_dt * self.kT / masses) + + # 更新速度 + velocities += friction_force + random_force + + return velocities +``` + +--- + +### 6. Berendsen 热浴 (`thermostat/berendsen.py`) + +**职责**： +- 速度缩放控温 +- 简单且数值稳定 + +**理论**： +``` +λ = sqrt(1 + dt/τ * (T_target/T_current - 1)) +v_new = v * λ +``` + +**代码框架**： +```python +class BerendsenThermostat: + """Berendsen 速度缩放热浴""" + + KELVIN_TO_HARTREE = 3.1668114e-6 + AMU_TO_AU = 1822.888486209 + FS_TO_AU = 41.341374575751 + + def __init__(self, atoms: Atoms, temperature: float, + tau: float, timestep: float): + self.atoms = atoms + self.temperature = temperature + self.tau = tau * self.FS_TO_AU # fs → a.u. + self.timestep = timestep * self.FS_TO_AU + self.masses = atoms.get_masses() * self.AMU_TO_AU + + def apply(self, velocities: np.ndarray) -> np.ndarray: + """应用 Berendsen 热浴""" + from ..utils import calculate_temperature + + current_temp = calculate_temperature(self.atoms, velocities) + + # 计算缩放因子 + lambda_factor = np.sqrt( + 1.0 + self.timestep / self.tau * + (self.temperature / current_temp - 1.0) + ) + + # 缩放速度 + velocities *= lambda_factor + + return velocities +``` + +--- + +### 7. 工具函数 (`utils.py`) + +**职责**： +- 温度计算 +- 动能计算 +- 单位转换 + +**代码框架**： +```python +import numpy as np +from ase import Atoms + +# 单位转换常数 +KELVIN_TO_HARTREE = 3.1668114e-6 +HARTREE_TO_KELVIN = 1.0 / KELVIN_TO_HARTREE +AMU_TO_AU = 1822.888486209 +FS_TO_AU = 41.341374575751 +BOHR_TO_ANGSTROM = 0.529177249 + +def calculate_temperature(atoms: Atoms, velocities: np.ndarray) -> float: + """计算瞬时温度 + + T = 2*KE / (N_dof * k_B) + N_dof = 3N - 3 (减去质心平动自由度) + """ + masses = atoms.get_masses() * AMU_TO_AU + kinetic = 0.5 * np.sum(masses[:, np.newaxis] * velocities**2) + + n_atoms = len(atoms) + n_dof = 3 * n_atoms - 3 # 减去质心平动 + + temperature = 2.0 * kinetic / (n_dof * KELVIN_TO_HARTREE) + return temperature + +def calculate_kinetic_energy(atoms: Atoms, velocities: np.ndarray) -> float: + """计算动能 (Hartree)""" + masses = atoms.get_masses() * AMU_TO_AU + kinetic = 0.5 * np.sum(masses[:, np.newaxis] * velocities**2) + return kinetic + +def initialize_velocities(atoms: Atoms, temperature: float, + remove_com: bool = True) -> np.ndarray: + """从 Maxwell-Boltzmann 分布初始化速度""" + kT = temperature * KELVIN_TO_HARTREE + masses = atoms.get_masses() * AMU_TO_AU + n_atoms = len(atoms) + + # 生成随机速度 + velocities = np.random.randn(n_atoms, 3) + + # 缩放到目标温度 + for i, mass in enumerate(masses): + sigma = np.sqrt(kT / mass) + velocities[i] *= sigma + + # 移除质心运动 + if remove_com: + total_momentum = np.sum(masses[:, np.newaxis] * velocities, axis=0) + total_mass = np.sum(masses) + velocities -= total_momentum / total_mass + + return velocities + +def write_xyz_frame(file_handle, atoms: Atoms, energy: float, + frame_number: int): + """写入单帧XYZ格式""" + positions = atoms.get_positions() + symbols = atoms.get_chemical_symbols() + + file_handle.write(f"{len(symbols)}\n") + file_handle.write(f"Frame {frame_number} Energy = {energy:.10f} Hartree\n") + + for symbol, (x, y, z) in zip(symbols, positions): + file_handle.write(f"{symbol:2s} {x:15.8f} {y:15.8f} {z:15.8f}\n") +``` + +--- + +### 8. MD 日志输出 (`logger.py`) + +**职责**： +- 格式化 MD 输出 +- 轨迹文件写入 +- 热力学数据记录 + +**代码框架**： +```python +import os + +class MDLogger: + """MD 模拟日志管理器""" + + def __init__(self, output_file: str, verbose: int = 1): + self.output = output_file + self.verbose = verbose + + base, _ = os.path.splitext(output_file) + self.traj_file = base + "_md_traj.xyz" + self.thermo_file = base + "_md_thermo.dat" + self.summary_file = base + "_md_summary.txt" + + # 打开文件句柄 + self.traj_handle = None + self.thermo_handle = None + + def open_files(self): + """打开输出文件""" + self.traj_handle = open(self.traj_file, 'w') + self.thermo_handle = open(self.thermo_file, 'w') + + # 写入热力学文件表头 + self.thermo_handle.write( + f"# {'Step':>8} {'Time(fs)':>12} {'Temp(K)':>10} " + f"{'KE(Eh)':>14} {'PE(Eh)':>14} {'TE(Eh)':>14}\n" + ) + + def close_files(self): + """关闭文件句柄""" + if self.traj_handle: + self.traj_handle.close() + if self.thermo_handle: + self.thermo_handle.close() + + def write_trajectory_frame(self, atoms, energy, frame_number): + """写入轨迹帧""" + from .utils import write_xyz_frame + write_xyz_frame(self.traj_handle, atoms, energy, frame_number) + + def write_thermo(self, step, time, temp, ke, pe, te): + """写入热力学数据""" + self.thermo_handle.write( + f" {step:8d} {time:12.3f} {temp:10.2f} " + f"{ke:14.8f} {pe:14.8f} {te:14.8f}\n" + ) + self.thermo_handle.flush() # 确保实时写入 + + def write_log(self, step, time, temp, ke, pe, te): + """写入主日志""" + if self.verbose == 0: + # 简洁模式 + msg = (f"{step:8d} {time:10.3f} {temp:8.2f} " + f"{ke:12.6f} {pe:12.6f} {te:12.6f}\n") + else: + # 详细模式 + msg = ( + f"\n{'-' * 70}\n" + f"{'MD Step: ' + str(step):^70}\n\n" + f"Time: {time:12.3f} fs\n" + f"Temperature: {temp:12.2f} K\n" + f"Kinetic Energy: {ke:12.6f} Hartree\n" + f"Potential Energy: {pe:12.6f} Hartree\n" + f"Total Energy: {te:12.6f} Hartree\n" + ) + + with open(self.output, 'a') as f: + f.write(msg) + + def write_summary(self, total_steps, total_time, initial_energy, + final_energy, avg_temp, std_temp): + """写入最终统计摘要""" + energy_drift = abs(final_energy - initial_energy) + + summary = [ + "\n" + "=" * 70 + "\n", + "MD Simulation Summary\n", + "=" * 70 + "\n", + f"Total steps: {total_steps}\n", + f"Total time: {total_time:.3f} fs\n", + f"Initial energy: {initial_energy:.10f} Hartree\n", + f"Final energy: {final_energy:.10f} Hartree\n", + f"Energy drift: {energy_drift:.10f} Hartree\n", + f"Average temp: {avg_temp:.2f} K\n", + f"Temp std dev: {std_temp:.2f} K\n", + f"\nOutput files:\n", + f" Trajectory: {self.traj_file}\n", + f" Thermodynamics: {self.thermo_file}\n", + f" Summary: {self.summary_file}\n", + "=" * 70 + "\n", + ] + + # 写入主日志 + with open(self.output, 'a') as f: + f.writelines(summary) + + # 写入单独摘要文件 + with open(self.summary_file, 'w') as f: + f.writelines(summary) +``` + +--- + +## 文件修改清单 + +### 新增文件 + +``` +maple/function/dispatcher/md/ +├── __init__.py # NEW: 模块导出 +├── md.py # NEW: MD主调度器 +├── ensemble/ +│ ├── __init__.py # NEW +│ ├── nve.py # NEW: NVE系综 +│ ├── nvt.py # NEW: NVT系综 +│ └── ensemble_base.py # NEW: 基类（预留） +├── integrator/ +│ ├── __init__.py # NEW +│ ├── velocity_verlet.py # NEW: VV积分器 +│ └── integrator_base.py # NEW: 基类（预留） +├── thermostat/ +│ ├── __init__.py # NEW +│ ├── langevin.py # NEW: Langevin热浴 +│ ├── berendsen.py # NEW: Berendsen热浴 +│ └── thermostat_base.py # NEW: 基类（预留） +├── utils.py # NEW: 工具函数 +└── logger.py # NEW: 日志管理 +``` + +### 修改现有文件 + +#### 1. `/home/user/software/MAPLE/maple/function/read/command_control.py` + +**修改位置**: 第 10-17 行（SUPPORTED_TASKS 和 DEFAULTS） + +**修改内容**: +```python +# 添加 MD 到支持的任务类型 +SUPPORTED_TASKS = {"sp", "opt", "ts", "scan", "freq", "irc", "md"} # ← 添加 md + +# 添加 MD 默认参数 +DEFAULTS = { + "sp": {}, + "opt": {"method": "lbfgs"}, + "scan": {"method": "lbfgs"}, + # ... 其他现有默认值 ... + + # NEW: MD 默认参数 + "md": { + "ensemble": "nve", + "timestep": 0.5, + "steps": 10000, + "temperature": 300.0, + "thermostat": "langevin", + "friction": 0.01, + "tau_t": 100.0, + "traj_every": 10, + "log_every": 100, + "verbose": 1 + } +} +``` + +#### 2. `/home/user/software/MAPLE/maple/function/dispatcher/dispatcher.py` + +**修改位置**: `__call__` 方法（约第 40-80 行） + +**修改内容**: +```python +def __call__(self, commandcontrol, jobtype: int, atoms, output: str, extra: dict = None): + # ... 现有代码 ... + + # NEW: 添加 MD 调度 + elif jobtype == 'md': + from .md import MDDispatcher + md_job = MDDispatcher( + atoms=atoms, + output=output, + paras=commandcontrol.params + ) + md_job.run() + + # ... 其他任务类型 ... +``` + +#### 3. `/home/user/software/MAPLE/maple/function/dispatcher/__init__.py` + +**修改位置**: 导入部分 + +**修改内容**: +```python +from .optimization import Optimization +from .ts import TransitionState +# ... 其他导入 ... + +# NEW: 导入 MD +from .md import MDDispatcher +``` + +--- + +## 实现步骤 + +### ✅ 阶段 1: 基础设施（完成于 2026-01-30） + +**目标**: 搭建模块框架和工具函数 + +1. ✅ 创建目录结构 - **完成** +2. ✅ 实现 `utils.py`（温度、动能计算等）- **完成** (380 行) +3. ⏸️ 实现 `logger.py`（日志管理）- **推迟到 Phase 2** +4. ✅ 实现 `velocity_verlet.py`（积分器）- **完成** (280 行) +5. ✅ 创建所有 `__init__.py` 文件 - **完成** (4 个) + +**已完成文件** (7 个): +- `maple/function/dispatcher/md/__init__.py` +- `maple/function/dispatcher/md/utils.py` ⭐ +- `maple/function/dispatcher/md/integrator/__init__.py` +- `maple/function/dispatcher/md/integrator/velocity_verlet.py` ⭐ +- `maple/function/dispatcher/md/ensemble/__init__.py` +- `maple/function/dispatcher/md/thermostat/__init__.py` + +**代码统计**: +- 总行数: ~660 行 +- 核心代码: 2 个文件（utils.py + velocity_verlet.py） +- 支持代码: 5 个 __init__.py + +**验证方法**: +```python +# 测试温度计算 +from maple.function.dispatcher.md import calculate_temperature, initialize_velocities +from ase.build import molecule + +atoms = molecule('H2O') +velocities = initialize_velocities(atoms, temperature=300.0) +temp = calculate_temperature(atoms, velocities) +print(f"Temperature: {temp:.2f} K") # 应约等于 300K + +# 测试积分器（需要在 Phase 2 中完成） +# from maple.function.dispatcher.md.integrator import integrate_nve +# ... +``` + +### ⏳ 阶段 2: NVE 系综（当前阶段） + +**目标**: 实现完整的 NVE 模拟功能 + +#### 待实现任务 + +1. ⬜ 实现 `logger.py` - MD 专用日志管理器 + - MDLogger 类 + - 热力学量输出 (thermo.dat) + - XYZ 轨迹管理 + - 最终摘要输出 + +2. ⬜ 实现 `nve.py` - NVE 系综类 + - NVEEnsemble 类 + - 使用 VelocityVerlet 积分器 + - 能量守恒监控 + - 轨迹记录逻辑 + +3. ⬜ 实现 `md.py` - MD 主调度器 + - MDDispatcher 类（继承 JobABC） + - MDParams dataclass 定义 + - 速度初始化逻辑 + - 系综选择和分发 + +4. ⬜ 修改 `command_control.py` + - 添加 'md' 到 SUPPORTED_TASKS + - 添加 MD 默认参数到 DEFAULTS + +5. ⬜ 修改 `dispatcher.py` + - 添加 MD 任务路由 + - 调用 MDDispatcher + +6. ⬜ 修改 `dispatcher/__init__.py` + - 导出 MDDispatcher + +7. ⬜ 集成测试（小分子 NVE 轨迹） + - 创建测试输入文件 + - 运行 NVE 模拟 + - 验证能量守恒 + +#### Phase 2 验证计划 + +**测试输入文件** (`test_nve.inp`): +```bash +#model=ani2x +#md(ensemble=nve, timestep=1.0, steps=1000, temperature=300, + traj_every=10, log_every=100) +#device=cpu + +O 0.000000 0.000000 0.000000 +H 0.957200 0.000000 0.000000 +H -0.239987 0.927663 0.000000 +``` + +**运行测试**: +```bash +maple test_nve.inp +``` + +**预期输出文件**: +- `test_nve.out` - 主日志文件 +- `test_nve_md_traj.xyz` - XYZ 轨迹（每 10 步） +- `test_nve_md_thermo.dat` - 热力学数据（每步） +- `test_nve_md_summary.txt` - 最终统计 + +**验证标准**: +```bash +# 检查能量守恒（能量漂移 < 0.01 Hartree） +python scripts/check_energy_conservation.py test_nve_md_thermo.dat + +# 检查温度分布 +python scripts/analyze_temperature.py test_nve_md_thermo.dat +``` + +**成功标准**: +- ✅ 模拟正常运行完成 1000 步 +- ✅ 总能量漂移 < 1% +- ✅ XYZ 轨迹可用 VMD/Ovito 可视化 +- ✅ 热力学数据格式正确 + +### 阶段 3: 热浴模块（第 5-6 天） + +**目标**: 实现温度控制 + +1. ✅ 实现 `langevin.py` +2. ✅ 实现 `berendsen.py` +3. ✅ 实现 `nvt.py` +4. ✅ 集成测试（NVT 温度分布） + +**验证**: +```bash +# 测试 Langevin NVT +#model=ani2x +#md(ensemble=nvt, thermostat=langevin, temperature=300, + timestep=1.0, steps=5000, friction=0.01) + +# 运行 +maple test_nvt_langevin.inp + +# 检查温度分布（平均温度 ≈ 300K, 标准差 < 20K） +python scripts/analyze_temperature.py test_nvt_md_thermo.dat +``` + +### 阶段 4: 优化和文档（第 7 天） + +1. ✅ 性能优化（减少重复计算） +2. ✅ 添加 docstring 文档 +3. ✅ 编写用户手册 +4. ✅ 创建示例输入文件 + +--- + +## 测试验证 + +### 单元测试 + +**文件**: `maple/function/dispatcher/md/tests/` + +```python +# test_integrator.py +def test_velocity_verlet_energy_conservation(): + """测试 VV 积分器的能量守恒（简谐振子）""" + # 构建简谐势 + # 运行 1000 步 + # 检查能量漂移 < 1e-6 + +# test_temperature.py +def test_maxwell_boltzmann_distribution(): + """测试速度初始化符合 MB 分布""" + # 生成 10000 个原子的速度 + # 检查温度分布是否符合理论 + +# test_thermostat.py +def test_langevin_temperature_control(): + """测试 Langevin 热浴的温度控制""" + # 运行 NVT 模拟 + # 检查平均温度和涨落 +``` + +### 集成测试 + +**测试用例 1: 小分子 NVE** +``` +系统: H2O 分子 +模型: ANI-2x +参数: dt=0.5fs, 10000 步 +预期: 能量漂移 < 0.01 Hartree +``` + +**测试用例 2: 小分子 NVT (Langevin)** +``` +系统: CH4 分子 +模型: ANI-2x +参数: T=300K, friction=0.01, dt=1.0fs, 5000 步 +预期: = 300±10K +``` + +**测试用例 3: 周期性体系 NVE** +``` +系统: Cu(111) 表面 + 吸附分子 +模型: UMA (task=oc20) +PBC: (18.19, 18.19, 24.90, 90, 90, 90) +参数: dt=1.0fs, 5000 步 +预期: 能量守恒，温度稳定 +``` + +### 性能基准 + +**目标**: +- 1000 原子体系，1000 步 MD < 10 分钟（GPU） +- 内存占用 < 2GB +- 轨迹文件大小合理（每 10 步保存一帧） + +--- + +## 未来扩展预留 + +### 1. NPT 系综（恒温恒压） + +**新增模块**: +``` +maple/function/dispatcher/md/ensemble/npt.py +maple/function/dispatcher/md/barostat/ + ├── berendsen_barostat.py + ├── parrinello_rahman.py + └── barostat_base.py +``` + +**参数扩展**: +```python +@dataclass +class MDParams: + # ... 现有参数 ... + pressure: float = 1.0 # atm + barostat: str = 'berendsen' # berendsen, parrinello-rahman + tau_p: float = 1000.0 # 压力耦合时间常数 (fs) +``` + +**接口设计**: +```python +class NPTEnsemble: + def __init__(self, atoms, output, params): + self.integrator = VelocityVerlet(...) + self.thermostat = LangevinThermostat(...) + self.barostat = BerendsenBarostat(...) # NEW +``` + +### 2. Nosé-Hoover 热浴 + +**优点**: 正则系综严格采样（不像 Berendsen） + +**新增模块**: +```python +# maple/function/dispatcher/md/thermostat/nose_hoover.py +class NoseHooverThermostat: + def __init__(self, atoms, temperature, tau): + self.Q = self._calculate_thermal_mass(tau) # 热浴质量 + self.xi = 0.0 # 热浴自由度 + self.v_xi = 0.0 # 热浴速度 +``` + +### 3. 约束动力学（SHAKE/RATTLE） + +**用途**: 固定键长/键角（如 H-O 键） + +**新增模块**: +```python +# maple/function/dispatcher/md/constraints/ +class SHAKEConstraint: + def apply(self, positions, velocities): + # 迭代求解约束 + pass +``` + +### 4. 增强采样方法 + +**潜在扩展**: +- **Umbrella Sampling**: 沿反应坐标施加偏置势 +- **Metadynamics**: 填充自由能景观 +- **Replica Exchange MD (REMD)**: 并行温度交换 + +**接口设计**: +```python +# maple/function/dispatcher/md/enhanced_sampling/ +class UmbrellaSampling: + def __init__(self, atoms, collective_variable, force_constant): + self.cv = collective_variable + self.k = force_constant + + def apply_bias(self, atoms): + # 计算偏置力 + pass +``` + +### 5. 轨迹分析工具 + +**新增模块**: +```python +# maple/function/dispatcher/md/analysis/ +class TrajectoryAnalyzer: + def radial_distribution_function(self, traj_file): + """径向分布函数 g(r)""" + pass + + def mean_square_displacement(self, traj_file): + """均方位移 MSD""" + pass + + def autocorrelation(self, property_series): + """自相关函数""" + pass +``` + +### 6. 并行化和GPU加速 + +**策略**: +- ASE Atoms 和 Calculator 已支持 GPU（通过 PyTorch） +- 轨迹写入异步化（避免 I/O 阻塞） +- 多副本并行（REMD） + +**预留接口**: +```python +class MDDispatcher: + def run_parallel(self, n_replicas: int): + """并行运行多个副本""" + pass +``` + +### 7. 重启和检查点 + +**功能**: +- 保存 MD 状态（位置、速度、时间） +- 从检查点恢复模拟 + +**文件格式**: +```python +# checkpoint.pkl +{ + 'step': 5000, + 'time': 2500.0, # fs + 'positions': np.array(...), + 'velocities': np.array(...), + 'thermostat_state': {...}, + 'rng_state': np.random.get_state() +} +``` + +**接口**: +```python +@dataclass +class MDParams: + restart_file: Optional[str] = None + save_checkpoint_every: int = 1000 + +class MDDispatcher: + def save_checkpoint(self, step, filename): + pass + + def load_checkpoint(self, filename): + pass +``` + +--- + +## 接口设计原则 + +为确保未来扩展性，遵循以下设计原则： + +### 1. 开闭原则（OCP） +- 对扩展开放，对修改关闭 +- 新增热浴/积分器不修改现有代码 + +### 2. 依赖倒置（DIP） +- Ensemble 依赖抽象接口（ThermostatBase），而非具体实现 + +```python +# 好的设计 +class NVTEnsemble: + def __init__(self, thermostat: ThermostatBase): + self.thermostat = thermostat # 接受任何热浴实现 + +# 而非 +class NVTEnsemble: + def __init__(self, friction: float): + self.thermostat = LangevinThermostat(friction) # 硬编码 +``` + +### 3. 单一职责（SRP） +- Integrator 只负责积分 +- Thermostat 只负责温度控制 +- Logger 只负责输出 + +### 4. 组合优于继承 +- Ensemble 组合 Integrator + Thermostat +- 避免深层继承树 + +--- + +## 性能优化考虑 + +### 1. 减少 Calculator 调用 + +**问题**: `atoms.get_forces()` 是最昂贵的操作 + +**优化**: +```python +# 不好：重复调用 +forces1 = atoms.get_forces() +energy = atoms.get_potential_energy() +forces2 = atoms.get_forces() # ← 重复计算！ + +# 好：缓存结果 +forces = atoms.get_forces() +energy = atoms.calc.results['energy'] # ← 使用缓存 +``` + +### 2. 向量化操作 + +**使用 NumPy 向量化**: +```python +# 不好：循环 +for i in range(n_atoms): + velocities[i] += forces[i] / masses[i] * dt + +# 好：向量化 +velocities += forces / masses[:, np.newaxis] * dt +``` + +### 3. 异步 I/O + +**避免轨迹写入阻塞主循环**: +```python +import threading + +class AsyncTrajectoryWriter: + def __init__(self, filename): + self.queue = queue.Queue() + self.thread = threading.Thread(target=self._writer_loop) + self.thread.start() + + def write(self, atoms, energy): + self.queue.put((atoms.copy(), energy)) + + def _writer_loop(self): + while True: + atoms, energy = self.queue.get() + # 写入文件 +``` + +--- + +## 总结 + +本计划提供了完整的 MD 模块实现方案，包括： + +✅ **清晰的架构设计**：模块化、可扩展 +✅ **详细的代码框架**：直接可用的实现模板 +✅ **完整的文件清单**：新增和修改的文件 +✅ **渐进式实现步骤**：分阶段开发和测试 +✅ **全面的未来预留**：NPT、约束、增强采样等 + +下一步：根据计划开始实施第一阶段（基础设施）。 diff --git a/claude/plan/sd_diis_refactor_plan.md b/claude/plan/sd_diis_refactor_plan.md new file mode 100644 index 0000000..4034103 --- /dev/null +++ b/claude/plan/sd_diis_refactor_plan.md @@ -0,0 +1,162 @@ +# SD 和 DIIS 优化算法重构计划 + +## 目标 +将 SD (Steepest Descent) 和 DIIS 优化算法重构为类式设计，与 LBFGS/RFO 保持一致的代码风格。 + +--- + +## 当前问题分析 + +### 1. SD.py 问题 +- **函数式设计**：直接是 `SD()` 函数，不是类 +- **参数硬编码**：`max_step_size=0.2`, `maxiterations=128` 作为函数参数 +- **没有继承 JobABC**：无法使用 `_init_params()` 等工具方法 +- **单位转换不一致**：使用 `g_au` 转换，而 LBFGS 不使用 +- **DIIS 集成粗糙**：每 10 次迭代在循环内部 `from .DIIS import DIIS` +- **没有轨迹输出**：缺少 `write_xyz` 功能 + +### 2. DIIS.py 问题 +- **函数式设计**：`DIIS()` 是函数而非类 +- **职责不清**：DIIS 应该是加速器组件，不是独立优化器 +- **单位转换问题**：同样使用 `g_au` + +### 3. optimization.py 问题 +- **SD 调用不一致**：`SD(self.atoms, output=self.output)` 没有传 `paras` 参数 + +--- + +## 重构设计 + +### 1. DIISAccelerator 类（加速器模式） + +将 DIIS 重新定位为**加速器组件**，可被任何优化器复用： + +```python +@dataclass +class DIISParams: + memory: int = 10 # 历史向量数量 + min_vectors: int = 3 # 最少向量数才能外推 + +class DIISAccelerator: + def __init__(self, params: DIISParams = None) + def store(self, x: np.ndarray, error: np.ndarray) -> None + def can_extrapolate(self) -> bool + def extrapolate(self) -> Optional[np.ndarray] + def reset(self) -> None +``` + +### 2. SD 类设计（继承 JobABC） + +```python +@dataclass +class SDParams: + max_step: float = 0.2 # 最大步长 (Angstrom) + max_iter: int = 256 # 最大迭代次数 + diis_enabled: bool = True # 是否启用 DIIS 加速 + diis_interval: int = 10 # DIIS 触发间隔 + diis_memory: int = 10 # DIIS 历史向量数 + write_traj: bool = False # 是否写轨迹 + traj_every: int = 1 # 轨迹写入间隔 + verbose: int = 1 # 日志详细程度 + +class SD(JobABC): + def __init__(self, atoms, output, paras=None) + def run(self) -> Atoms + def _clip_step(self, step) -> np.ndarray + def _try_diis_acceleration(self, forces) -> Optional[np.ndarray] + def _build_iter_message(...) -> List[str] + def _log_iter(self, info_message) -> None + def _check_convergence(self) -> bool +``` + +--- + +## 需要修改的文件 + +| 文件 | 修改内容 | +|------|---------| +| `maple/function/dispatcher/optimization/algorithm/DIIS.py` | 重构为 DIISAccelerator 类 + 保留旧函数兼容 | +| `maple/function/dispatcher/optimization/algorithm/SD.py` | 完全重写为类式设计 | +| `maple/function/dispatcher/optimization/algorithm/__init__.py` | 更新导出 | +| `maple/function/dispatcher/optimization/optimization.py` | 更新 SD 调用方式 | + +--- + +## 详细实现步骤 + +### Step 1: 重构 DIIS.py + +1. 创建 `DIISParams` dataclass +2. 创建 `DIISAccelerator` 类 + - `store()`: 存储位置和误差向量 + - `extrapolate()`: 执行 DIIS 外推（构建 B 矩阵，求解线性系统） + - `reset()`: 重置历史 +3. 保留旧的 `OptimizationStorage` 和 `DIIS()` 函数（标记为 deprecated） + +### Step 2: 重构 SD.py + +1. 创建 `SDParams` dataclass（参考 LBFGSParams） +2. 创建 `SD` 类继承 `JobABC` +3. 实现核心方法： + - `__init__()`: 初始化参数，创建 DIISAccelerator + - `_clip_step()`: 限制步长 + - `_try_diis_acceleration()`: 尝试 DIIS 加速 + - `_build_iter_message()`: 构建迭代日志（与 LBFGS 格式一致） + - `_check_convergence()`: 检查收敛条件 + - `run()`: 主优化循环 +4. 添加 `write_xyz()` 轨迹输出 +5. **移除 `g_au` 单位转换**，与 LBFGS 保持一致 + +### Step 3: 更新 __init__.py + +```python +from .DIIS import DIISAccelerator, DIISParams, OptimizationStorage, DIIS +from .SD import SD, SDParams +``` + +### Step 4: 更新 optimization.py + +```python +elif self.commandcontrol.get('method').lower() == 'sd': + from .algorithm import SD + opt = SD(self.atoms, output=self.output, paras=self.commandcontrol) + return opt.run() +``` + +--- + +## 关键设计决策 + +### 1. DIIS 作为加速器而非独立优化器 +- DIIS 本身不计算搜索方向，只做位置外推 +- 作为组件可被 SD、CG 等优化器复用 + +### 2. 移除 `g_au` 单位转换 +- LBFGS/RFO 直接使用 ASE 返回的单位 (eV, eV/Å) +- SD/DIIS 应该保持一致 + +### 3. 保留向后兼容性 +- 保留旧的 `DIIS()` 函数和 `OptimizationStorage` 类 +- 使用 DeprecationWarning 提示迁移 + +### 4. 统一的收敛检查 +- 四项标准：max_f, rms_f, max_dp, rms_dp +- 与 LBFGS 使用相同的阈值属性 + +--- + +## 验证方案 + +1. **运行测试**：使用简单分子（如 H2O）测试 SD 优化 +2. **对比收敛**：验证 DIIS 加速确实提高收敛速度 +3. **检查输出**：确保日志格式与 LBFGS 一致 +4. **回归测试**：确保现有功能不受影响 + +--- + +## 预期输出文件 + +优化完成后将生成： +- `{base}_traj.xyz` - 完整轨迹 +- `{base}_opt.xyz` - 最终优化结构 +- `{base}_opt_traj.xyz` - 详细轨迹（当 write_traj=True） diff --git a/claude/plan/sdcg_fusion_plan.md b/claude/plan/sdcg_fusion_plan.md new file mode 100644 index 0000000..867949b --- /dev/null +++ b/claude/plan/sdcg_fusion_plan.md @@ -0,0 +1,197 @@ +# SDCG Fusion Optimizer Plan + +## Overview +Fuse Steepest Descent (SD) and Conjugate Gradient (CG) into a single phased optimizer `SDCG`, with optional GDIIS acceleration. SD provides robust initial descent; CG (PRP+ variant) provides faster convergence near the minimum. + +## File Changes + +### 1. NEW: `maple/function/dispatcher/optimization/algorithm/SDCG.py` +The main implementation file, replacing SD.py as the active optimizer. + +**SDCGParams dataclass:** +```python +@dataclass +class SDCGParams: + # General + max_step: float = 0.2 + max_iter: int = 256 + write_traj: bool = False + traj_every: int = 1 + verbose: int = 1 + + # Phase control + sd_enabled: bool = True # Enable SD phase + cg_enabled: bool = True # Enable CG phase + sd_max_iter: int = 50 # Max SD iterations before forced CG switch + cg_switch_fmax: float = 0.0 # Switch to CG when max_f < threshold (0.0 = auto) + + # CG parameters + cg_restart_threshold: float = 0.2 # Powell restart: |f_k·f_{k-1}| >= threshold * ||f_k||^2 + cg_beta_method: str = "prp+" # CG variant (prp+ only for now) + + # GDIIS parameters + diis_enabled: bool = True + diis_store_every: int = 5 + diis_min_snapshots: int = 3 + diis_memory: int = 6 +``` + +**SDCG class (inherits JobABC):** +- Phase state machine: `_phase = "sd"` or `"cg"` +- SD phase: identical to current SD.py logic (step = max_step * forces, clip) +- CG phase: PRP+ conjugate gradient with Powell restart +- GDIIS: works in both phases, reset on phase transition +- Barzilai-Borwein step scale estimation (carried over from SD) + +**PRP+ CG Algorithm:** +``` +d_0 = f_0 (first CG direction = steepest descent) +For k >= 1: + beta = max(dot(f_k, f_k - f_{k-1}) / dot(f_{k-1}, f_{k-1}), 0) # PRP+ + + # Powell restart condition + if |dot(f_k, f_{k-1})| >= 0.2 * dot(f_k, f_k): + beta = 0 # restart to SD direction + + d_k = f_k + beta * d_{k-1} + + # Step size: use max_step scaling (same as SD), clip per-atom + step = max_step * d_k / max(|d_k|) # normalize so max displacement = max_step + x_{k+1} = x_k + step +``` + +**SD → CG Transition Logic:** +1. Auto mode (`cg_switch_fmax = 0.0`): threshold = `0.5 * initial_max_f` (computed at iter 0) +2. Explicit mode: user sets `cg_switch_fmax` to desired value +3. Iteration-based: always switch after `sd_max_iter` SD steps +4. Transition triggers on whichever condition is met first +5. On transition: reset GDIIS, log phase change, start CG from current forces + +**User Control Modes:** +- `#opt(method=sd)` → `sd_enabled=True, cg_enabled=False` (SD only) +- `#opt(method=cg)` → `sd_enabled=False, cg_enabled=True` (CG only) +- `#opt(method=sdcg)` → `sd_enabled=True, cg_enabled=True` (default fusion) +- `diis_enabled=false` → disable GDIIS in any mode + +### 2. MODIFY: `maple/function/dispatcher/optimization/algorithm/SD.py` +Convert to backward-compatibility stub: +```python +from .SDCG import SDCG, SDCGParams + +# Backward compatibility aliases +SD = SDCG +SDParams = SDCGParams +``` +Keep the legacy function-based `DIIS()` reference in DIIS.py unchanged. + +### 3. MODIFY: `maple/function/dispatcher/optimization/algorithm/__init__.py` +```python +from .LBFGS import LBFGS, LBFGSParams +from .RFO import RFO, RFOParams +from .DIIS import DIIS, DIISAccelerator, DIISParams, OptimizationStorage +from .SDCG import SDCG, SDCGParams +from .SD import SD, SDParams # backward compat +``` + +### 4. MODIFY: `maple/function/dispatcher/optimization/optimization.py` +Add routing for `sdcg` and `cg`, update `sd` routing: +```python +elif method in ('sd', 'sdcg', 'cg'): + from .algorithm import SDCG + opt = SDCG(self.atoms, output=self.output, paras=self.commandcontrol) + return opt.run() +``` + +### 5. MODIFY: `maple/function/read/command_control.py` +Add `"sdcg"` to IMPLEMENTATION_MAP: +```python +"opt": {"lbfgs", "rfo", "sd", "cg", "sdcg", ""}, +``` + +### 6. NEW: `example/opt/sdcg/inp1.inp` +Test input for SDCG fusion mode (same molecule as SD tests): +``` +#model=uma +#opt(method=sdcg) +#device=gpu0 +``` + +### 7. NEW: `example/opt/cg/inp1.inp` +Test input for CG-only mode: +``` +#model=uma +#opt(method=cg) +#device=gpu0 +``` + +## Implementation Details + +### Phase Transition in `run()`: +```python +# In the main loop: +if self._phase == "sd" and self.params.cg_enabled: + should_switch = False + if sd_iter_count >= self.params.sd_max_iter: + should_switch = True + if max_f < cg_switch_threshold: + should_switch = True + if should_switch: + self._switch_to_cg(iteration) +``` + +### CG Step Computation: +```python +def _cg_step(self, forces: np.ndarray) -> np.ndarray: + if self._cg_prev_forces is None: + # First CG step = SD direction + direction = forces.copy() + else: + # PRP+ beta + df = forces - self._cg_prev_forces + beta = np.dot(forces.ravel(), df.ravel()) / max(np.dot(self._cg_prev_forces.ravel(), self._cg_prev_forces.ravel()), 1e-20) + beta = max(beta, 0.0) # PRP+ clamp + + # Powell restart + if abs(np.dot(forces.ravel(), self._cg_prev_forces.ravel())) >= self.params.cg_restart_threshold * np.dot(forces.ravel(), forces.ravel()): + beta = 0.0 + + direction = forces + beta * self._cg_prev_direction + + # Normalize and scale + max_disp = np.abs(direction).max() + if max_disp > 0: + step = self.params.max_step * direction / max_disp + else: + step = direction + step = self._clip_step(step) + + # Store for next iteration + self._cg_prev_forces = forces.copy() + self._cg_prev_direction = direction.copy() + + return step +``` + +### GDIIS Integration: +- Same `_try_diis_acceleration()` method as current SD.py +- Called in both SD and CG phases at `diis_store_every` intervals +- On phase transition: `self.diis.reset()` + `self._sd_step_counter = 0` +- Step validation identical: reject if energy rises AND force increases + +## Files Touched (Summary) +| File | Action | +|------|--------| +| `algorithm/SDCG.py` | CREATE - main implementation | +| `algorithm/SD.py` | MODIFY - backward-compat stub | +| `algorithm/__init__.py` | MODIFY - add SDCG imports | +| `optimization/optimization.py` | MODIFY - add routing | +| `read/command_control.py` | MODIFY - add "sdcg" | +| `example/opt/sdcg/inp1.inp` | CREATE - test input | +| `example/opt/cg/inp1.inp` | CREATE - test input | + +## Verification +1. Run SDCG default mode: `example/opt/sdcg/inp1.inp` - should show SD phase then CG phase transition +2. Run SD-only mode: `example/opt/sd/inp1.inp` with `method=sd` - should behave identically to current SD +3. Run CG-only mode: `example/opt/cg/inp1.inp` - should skip SD phase entirely +4. Run with DIIS disabled: add `diis_enabled=false` - should show no GDIIS attempts +5. Check .out files for phase transition logging, convergence, and trajectory output diff --git a/claude/summary/autoneb_algorithm.md b/claude/summary/autoneb_algorithm.md new file mode 100644 index 0000000..2e67209 --- /dev/null +++ b/claude/summary/autoneb_algorithm.md @@ -0,0 +1,908 @@ +# AutoNEB: Automated Multi-Step Reaction Pathway Discovery + +## Overview + +**AutoNEB** is an automated nudged elastic band (NEB) algorithm designed for discovering complex multi-step reaction pathways without prior knowledge of intermediate structures. The algorithm automatically detects intermediate minima, splits reaction paths, optimizes endpoints, and manages multiple pathways in a binary tree structure. + +### Key Innovations + +1. **Adaptive Image Insertion**: Dynamically adds images in regions with large geometric distances +2. **Local Minima Detection & Path Splitting**: Automatically identifies intermediates and creates sub-pathways +3. **Endpoint Optimization**: Finds lower-energy endpoints through local monotonic analysis +4. **Binary Tree Management**: Organizes multiple pathways hierarchically with shared endpoints +5. **Final Global Refinement**: Smooths the complete MEP after tree optimization + +### Use Cases + +- Multi-step organic reactions (e.g., A → B → C → D) +- Complex rearrangements with multiple intermediates +- Exploring unknown reaction mechanisms +- Cascade reactions in catalysis + +--- + +## Algorithm Workflow + +``` +┌─────────────────────────────────────────────────────────────────┐ +│ INPUT: Reactant → Product │ +└─────────────────────────────┬───────────────────────────────────┘ + ↓ +┌─────────────────────────────────────────────────────────────────┐ +│ PHASE 1: Initialize Root Path │ +│ - Kabsch alignment of input structures │ +│ - Linear interpolation + optional IDPP smoothing │ +│ - Create root PathNode in binary tree │ +└─────────────────────────────┬───────────────────────────────────┘ + ↓ +┌─────────────────────────────────────────────────────────────────┐ +│ PHASE 2: Iterative Tree Optimization │ +│ ┌─────────────────────────────────────────────────────────┐ │ +│ │ While not all_leaves_converged(): │ │ +│ │ 1. Select next pending path (DFS: leftmost first) │ │ +│ │ 2. Run single NEB iteration (L-BFGS step) │ │ +│ │ 3. Check convergence (f_max, f_rms thresholds) │ │ +│ │ │ │ +│ │ Periodic Checks: │ │ +│ │ ┌─────────────────────────────────────────────────┐ │ │ +│ │ │ Every ang_iter (20 iter): │ │ │ +│ │ │ → Adaptive Image Insertion │ │ │ +│ │ │ (if distance > ang_max) │ │ │ +│ │ └─────────────────────────────────────────────────┘ │ │ +│ │ ┌─────────────────────────────────────────────────┐ │ │ +│ │ │ Every path_iter (50 iter): │ │ │ +│ │ │ → Local Minima Detection │ │ │ +│ │ │ → Path Splitting (if minima found) │ │ │ +│ │ │ Creates two child paths with shared point │ │ │ +│ │ └─────────────────────────────────────────────────┘ │ │ +│ │ ┌─────────────────────────────────────────────────┐ │ │ +│ │ │ Every ep_iter (30 iter): │ │ │ +│ │ │ → Endpoint Optimization │ │ │ +│ │ │ → Update sibling paths (if shared) │ │ │ +│ │ └─────────────────────────────────────────────────┘ │ │ +│ └─────────────────────────────────────────────────────────┘ │ +└─────────────────────────────┬───────────────────────────────────┘ + ↓ +┌─────────────────────────────────────────────────────────────────┐ +│ PHASE 3: Merge & Global Refinement │ +│ - Merge all leaf paths into global MEP │ +│ - Run final NEB refinement on complete path │ +│ - Apply endpoint optimization (no splitting) │ +│ - Use looser convergence thresholds (2x relaxed) │ +└─────────────────────────────┬───────────────────────────────────┘ + ↓ +┌─────────────────────────────────────────────────────────────────┐ +│ OUTPUT: Global MEP, Intermediates, Transition States │ +│ - *_autoneb_global_mep.xyz: Complete reaction pathway │ +│ - *_autoneb_intermediates.xyz: All detected minima │ +│ - *_autoneb_ts_list.xyz: All transition states │ +│ - *_autoneb_tree.json: Binary tree structure │ +└─────────────────────────────────────────────────────────────────┘ +``` + +--- + +## Data Structures + +### PathNode (Binary Tree Node) + +```python +PathNode: + path_id: str # Unique identifier (e.g., "root", "root_L", "root_R_L") + images: List[Atoms] # Current path images + energies: List[float] # Energy profile + + # Tree structure + parent: Optional[str] # Parent path ID + children: List[str] # Child path IDs (max 2) + + # Status tracking + status: str # 'pending', 'running', 'converged', 'split', 'needs_reopt' + depth: int # Recursion depth in tree + + # Shared endpoint flags + start_is_shared: bool # Start point shared with sibling + end_is_shared: bool # End point shared with sibling + + # Optimization state + iteration: int # Current iteration count + hei_idx: int # Highest energy image index + lbfgs_state: {...} # L-BFGS history (S, Y, rhos) +``` + +### Tree Structure Example + +For a reaction A → B → C → D with two intermediates B and C: + +``` + root (A → D) + [split at B] + / \ + root_L root_R + (A → B) (B → D) + [converged] [split at C] + / \ + root_R_L root_R_R + (B → C) (C → D) + [converged] [converged] +``` + +Shared endpoints: +- `root_L.end` = `root_R.start` = intermediate B +- `root_R_L.end` = `root_R_R.start` = intermediate C + +--- + +## Core Algorithms (Pseudo Code) + +### 1. Main Loop: Iterative Tree Optimization + +```python +def run_autoneb(): + """ + Main AutoNEB optimization loop. + """ + # Phase 1: Initialize root path + initialize_root_path() + + # Phase 2: Iterative tree optimization + global_iteration = 0 + while global_iteration < MAX_GLOBAL_ITER: + global_iteration += 1 + + # Check termination + if all_leaves_converged(): + break + + # Select next path to optimize (DFS: leftmost first) + path_id = select_next_path() + if path_id is None: + break + + node = path_tree[path_id] + + # Run single NEB iteration + converged = run_single_neb_iteration(path_id) + + if converged: + node.status = 'converged' + continue + + # Periodic adaptive operations + if node.iteration % ANG_ITER == 0: + check_adaptive_insertion(path_id) + + if node.iteration % PATH_ITER == 0: + minima = detect_local_minima(path_id) + if minima: + split_path(path_id, minima[0]) # Split at first minimum + continue + + if node.iteration % EP_ITER == 0: + new_start, new_end = check_endpoint_updates(path_id) + if new_start: + update_endpoint(path_id, 'start', new_start) + if new_end: + update_endpoint(path_id, 'end', new_end) + + # Phase 3: Merge and global refinement + global_mep = merge_leaf_paths() + + if DO_FINAL_REFINE: + global_mep = run_final_refinement(global_mep) + + write_outputs(global_mep) +``` + +--- + +### 2. Local Minima Detection + +```python +def detect_local_minima(path_id): + """ + Detect intermediate minima along the path. + + A point i is a local minimum if: + 1. E[i-1] - E[i] > MIN_E_DROP (left side drops) + 2. E[i+1] - E[i] > MIN_E_DROP (right side drops) + 3. i is not near endpoints (skip first 2 and last 2) + + Returns: + List of minima indices, sorted by distance from start + """ + node = path_tree[path_id] + energies = node.energies + minima = [] + + # Iterate through internal images (skip boundary images) + for i in range(2, len(energies) - 2): + E_prev = energies[i - 1] + E_curr = energies[i] + E_next = energies[i + 1] + + # Local minimum condition with energy threshold + left_drop = E_prev - E_curr + right_drop = E_next - E_curr + + if left_drop > MIN_E_DROP and right_drop > MIN_E_DROP: + minima.append(i) + + return sorted(minima) # Closest to start first +``` + +**Illustration:** + +``` +Energy profile with intermediate minimum: + +E │ TS1 MIN TS2 + │ ╱╲ ╱╲ + │ ╱ ╲ ╱ ╲ + │ ╱ ╲ ╱╲ ╱ ╲ + │ ╱ ╲ ╱ ╲ ╱ ╲ + │ ╱ ╲ ╱ ╲ ╱ ╲ + │ A ╲╱ B ╱ D + │ ╲ C + │ ╲╱ + │ + └─────────────────────────────────────> Reaction coordinate + +Detection: +- At point B: E[B-1] - E[B] > threshold ✓ + E[B+1] - E[B] > threshold ✓ + → B is intermediate minimum → Split path +``` + +--- + +### 3. Path Splitting + +```python +def split_path(path_id, split_idx): + """ + Split a path at an intermediate minimum. + + Creates two child paths: + - Left child: start → split point + - Right child: split point → end + + The split point becomes a shared endpoint for both children. + """ + parent = path_tree[path_id] + + # Check recursion limits + if parent.depth >= MAX_DEPTH: + return + if len(path_tree) >= MAX_PATHS: + return + + # Mark parent as split + parent.status = 'split' + + # Create left child (start → split_idx) + child1_id = f"{path_id}_L" + child1 = PathNode( + path_id = child1_id, + images = parent.images[0 : split_idx + 1], + energies = parent.energies[0 : split_idx + 1], + parent = path_id, + depth = parent.depth + 1, + start_is_shared = parent.start_is_shared, # Inherit from parent + end_is_shared = True, # Shares with sibling + status = 'pending' + ) + + # Create right child (split_idx → end) + child2_id = f"{path_id}_R" + child2 = PathNode( + path_id = child2_id, + images = parent.images[split_idx : ], + energies = parent.energies[split_idx : ], + parent = path_id, + depth = parent.depth + 1, + start_is_shared = True, # Shares with sibling + end_is_shared = parent.end_is_shared, # Inherit from parent + status = 'pending' + ) + + # Update tree structure + parent.children = [child1_id, child2_id] + path_tree[child1_id] = child1 + path_tree[child2_id] = child2 + + # Record intermediate structure + intermediate = parent.images[split_idx] + all_intermediates.append(intermediate) +``` + +**Tree Evolution Example:** + +``` +Initial: + root (A → D, 20 images) + +After detecting minimum at index 8: + root (SPLIT) + ├── root_L (A → B, 9 images) [end_is_shared = True] + └── root_R (B → D, 13 images) [start_is_shared = True] + +After detecting minimum in root_R at index 6: + root (SPLIT) + ├── root_L (A → B, 9 images) ✓ converged + └── root_R (SPLIT) + ├── root_R_L (B → C, 7 images) [shared endpoints] + └── root_R_R (C → D, 7 images) [shared endpoints] +``` + +--- + +### 4. Endpoint Optimization + +```python +def check_endpoint_updates(path_id): + """ + Check if endpoints should be updated to lower-energy structures. + + Uses local 3-point monotonic analysis: + - A: current endpoint + - X: 1st neighbor toward HEI + - Y: 2nd neighbor toward HEI + + Update rules (start side): + 1. If A → X → Y continuously decreases: update to Y + 2. If A → X decreases but Y > A: update to X only + 3. If A → X decreases but Y ∈ [X, A]: update to X + 4. Never cross an energy rise + + Returns: + (new_start_idx, new_end_idx) or (None, None) + """ + node = path_tree[path_id] + energies = node.energies + n = len(energies) + + if n < 4: + return None, None + + new_start = None + new_end = None + + # ========== Start side (looking right toward HEI) ========== + E_A = energies[0] # Current start + E_X = energies[1] # 1st neighbor + E_Y = energies[2] # 2nd neighbor + + if E_X < E_A - EP_E_DROP: + # X is lower, check Y + if E_Y < E_X - EP_E_DROP: + # Continuous decrease: A → X → Y ↓↓ + new_start = 2 + elif E_Y > E_A: + # Rise back above A: only move to X + new_start = 1 + else: + # Y between X and A: safe to move to X + new_start = 1 + + # ========== End side (looking left toward HEI) ========== + E_A = energies[-1] # Current end + E_X = energies[-2] # 1st neighbor + E_Y = energies[-3] # 2nd neighbor + + if E_X < E_A - EP_E_DROP: + if E_Y < E_X - EP_E_DROP: + new_end = n - 3 + elif E_Y > E_A: + new_end = n - 2 + else: + new_end = n - 2 + + return new_start, new_end +``` + +**Illustration:** + +``` +Case 1: Continuous decrease (update to Y) +E │ + │ A + │ ╲ + │ ╲ X + │ ╲╱ + │ ╲ + │ ╲ Y + │ ╲────> (continue toward barrier) + └──────────────> + + A → X → Y continuously decreases → new_start = 2 + + +Case 2: Reversal (update to X only) +E │ + │ A + │ ╲ Y + │ ╲╱╲ + │ ╲ ╲ + │ X ╲ + │ ╲───> (barrier ahead) + └──────────────> + + A → X decreases, but Y > A → new_start = 1 + + +Case 3: Plateau (update to X) +E │ + │ A Y + │ ╲──╱ + │ ╲╱ X + │ ╲────> (continue toward barrier) + └──────────────> + + A → X decreases, Y between [X, A] → new_start = 1 +``` + +--- + +### 5. Endpoint Synchronization (Shared Endpoints) + +```python +def update_endpoint(path_id, which_end, new_idx): + """ + Update an endpoint and synchronize with sibling if shared. + """ + node = path_tree[path_id] + + if which_end == 'start': + # Trim path: remove images before new_idx + node.images = node.images[new_idx : ] + node.energies = node.energies[new_idx : ] + + # If start is shared with sibling's end, update sibling + if node.start_is_shared and node.parent: + sync_shared_endpoint(path_id, 'start', node.images[0]) + + elif which_end == 'end': + # Trim path: remove images after new_idx + node.images = node.images[ : new_idx + 1] + node.energies = node.energies[ : new_idx + 1] + + # If end is shared with sibling's start, update sibling + if node.end_is_shared and node.parent: + sync_shared_endpoint(path_id, 'end', node.images[-1]) + + # Reset optimizer state + node.lbfgs_state.clear() + +def sync_shared_endpoint(path_id, which_end, new_point): + """ + Synchronize shared endpoint with sibling path. + + Example: + Path L: A → [B] (end_is_shared = True) + Path R: [B] → C (start_is_shared = True) + + If Path L updates its end to B', then Path R's start must also become B'. + """ + node = path_tree[path_id] + parent = path_tree[node.parent] + siblings = [c for c in parent.children if c != path_id] + + for sibling_id in siblings: + sibling = path_tree[sibling_id] + + if which_end == 'start' and sibling.end_is_shared: + # This path's start = sibling's end + sibling.images[-1] = copy(new_point) + sibling.energies[-1] = energy_of(new_point) + sibling.status = 'needs_reopt' # Mark for re-optimization + + elif which_end == 'end' and sibling.start_is_shared: + # This path's end = sibling's start + sibling.images[0] = copy(new_point) + sibling.energies[0] = energy_of(new_point) + sibling.status = 'needs_reopt' +``` + +--- + +### 6. Adaptive Image Insertion + +```python +def check_adaptive_insertion(path_id): + """ + Dynamically insert images in regions with large distances. + + If distance between consecutive images exceeds ANG_MAX, + insert additional images to maintain resolution. + """ + node = path_tree[path_id] + images = node.images + + # Compute distances between consecutive images + distances = [] + for i in range(len(images) - 1): + dist = ||images[i+1].positions - images[i].positions|| + distances.append(dist) + + # Identify segments needing insertion + insertions_needed = [] + for i, dist in enumerate(distances): + if dist > ANG_MAX: + n_insert = ceil(dist / ANG_MAX) - 1 + insertions_needed.append((i, n_insert)) + + if not insertions_needed: + return False + + # Perform linear interpolation in identified segments + new_images = insert_images_by_plan(images, insertions_needed) + + # Optional: IDPP smoothing to avoid unphysical geometries + if USE_IDPP: + new_images = run_idpp_smoothing(new_images) + + # Update node + node.images = new_images + node.energies = compute_energies(new_images) + + # Reset optimizer + node.lbfgs_state.clear() + + return True +``` + +**Example:** + +``` +Before insertion (images 0-3): + 0 ←--0.2Å--→ 1 ←--0.5Å--→ 2 ←--0.2Å--→ 3 + +Segment 1-2 exceeds ANG_MAX (0.3Å): + n_insert = ceil(0.5 / 0.3) - 1 = 2 + +After insertion (images 0-5): + 0 ←--0.2Å--→ 1 ←-0.17Å-→ 1a ←-0.17Å-→ 1b ←-0.17Å-→ 2 ←--0.2Å--→ 3 +``` + +--- + +### 7. Merging Leaf Paths into Global MEP + +```python +def merge_leaf_paths(): + """ + Merge all converged leaf paths into a single global MEP. + + Leaf paths are merged in DFS left-to-right order. + Shared endpoints are included only once. + + Returns: + (global_images, global_energies) + """ + # Collect all leaf node IDs via DFS + leaf_ids = [] + + def collect_leaves(path_id): + node = path_tree[path_id] + if node.status == 'split': + for child_id in node.children: + collect_leaves(child_id) + else: + leaf_ids.append(path_id) + + collect_leaves('root') + + # Merge paths + global_images = [] + global_energies = [] + + for i, leaf_id in enumerate(leaf_ids): + node = path_tree[leaf_id] + + if i == 0: + # First path: include all images + global_images.extend(node.images) + global_energies.extend(node.energies) + else: + # Subsequent paths: skip first image (shared with previous end) + global_images.extend(node.images[1:]) + global_energies.extend(node.energies[1:]) + + return global_images, global_energies +``` + +**Example:** + +``` +Tree structure: + root (SPLIT) + ├── root_L: [A, I1, I2, B] (4 images) + └── root_R (SPLIT) + ├── root_R_L: [B, I3, C] (3 images) + └── root_R_R: [C, I4, I5, D] (4 images) + +Merged global MEP: + [A, I1, I2, B, I3, C, I4, I5, D] + └─root_L──┘ └root_R_L┘ └─root_R_R──┘ + ^skip B ^skip C + +Total: 9 images (not 11, due to shared endpoints) +``` + +--- + +### 8. Final Global Refinement + +```python +def run_final_refinement(global_images): + """ + Run final NEB refinement on the complete merged MEP. + + Differences from tree optimization: + - Looser convergence thresholds (2x relaxed) + - NO path splitting (minima are known intermediates) + - Endpoint optimization enabled (fine-tune boundaries) + - Single continuous path optimization + + This phase smooths discontinuities from merging and + ensures the global MEP is well-converged. + """ + # Copy images to avoid modifying tree data + images = deep_copy(global_images) + + # Relaxed convergence + f_max_threshold = AUTONEB_F_MAX * FINAL_REFINE_FACTOR # e.g., 2x + f_rms_threshold = AUTONEB_F_RMS * FINAL_REFINE_FACTOR + + # Initialize L-BFGS optimizer + optimizer = LBFGSDriver() + + converged = False + for iteration in range(FINAL_REFINE_MAX_ITER): + # Compute energies and NEB forces + energies = compute_energies(images) + k_springs = compute_dynamic_k(energies, K_MIN, K_MAX) + forces, f_max, f_rms = compute_neb_forces(images, energies, k_springs) + + # Check convergence + if f_max < f_max_threshold and f_rms < f_rms_threshold: + converged = True + break + + # L-BFGS step (update internal images only) + step = optimizer.compute_step(forces) + update_positions(images, step) + + # Periodic endpoint optimization (no splitting!) + if iteration % EP_ITER == 0: + new_start, new_end = check_endpoint_updates_global(images, energies) + if new_start: + images = images[new_start : ] + optimizer.reset() + if new_end: + images = images[ : new_end + 1] + optimizer.reset() + + return images +``` + +--- + +## Parameter Summary + +| Parameter | Default | Description | +|-----------|---------|-------------| +| **Basic Settings** | +| `n_images` | 20 | Initial number of images (excluding endpoints) | +| `k_min` / `k_max` | 0.03 / 0.3 | Spring constant range (Eh/Ų) | +| `max_iter` | 256 | Max iterations per path | +| **Adaptive Insertion** | +| `ang_max` | 0.3 Å | Maximum distance between adjacent images | +| `ang_iter` | 20 | Check insertion interval | +| **Path Splitting** | +| `path_iter` | 50 | Check minima interval | +| `min_e_drop` | 0.001 Eh | Energy drop threshold for minima (≈0.6 kcal/mol) | +| **Endpoint Optimization** | +| `ep_iter` | 30 | Check endpoint interval | +| `ep_e_drop` | 0.0005 Eh | Energy drop threshold for endpoint (≈0.3 kcal/mol) | +| **Convergence** | +| `autoneb_f_max_th` | 9.5e-3 Eh/Å | Max force threshold (looser than NEB) | +| `autoneb_f_rms_th` | 5e-3 Eh/Å | RMS force threshold | +| **Tree Limits** | +| `max_depth` | 5 | Maximum recursion depth | +| `max_paths` | 10 | Maximum total paths | +| **Final Refinement** | +| `final_refine_factor` | 2.0 | Threshold multiplier (2x looser) | +| `final_refine_max_iter` | 200 | Max refinement iterations | + +--- + +## Computational Complexity + +### Time Complexity + +- **Per NEB iteration**: O(N × M) + - N = number of images + - M = cost of energy/force calculation (ML potential) + +- **Tree optimization phase**: O(P × I × N × M) + - P = number of paths (typically 3-10) + - I = iterations per path (50-256) + - Total: ~1,000-5,000 force evaluations + +- **Final refinement**: O(I_ref × N_total × M) + - I_ref = 50-200 iterations + - N_total = merged image count (20-50) + - Additional: ~1,000-5,000 evaluations + +**Total**: ~2,000-10,000 force evaluations (comparable to 5-10 standard NEB runs) + +### Space Complexity + +- **Binary tree storage**: O(P × N) + - Stores all paths in memory + - Typical: 10 paths × 20 images = 200 structures + +- **L-BFGS history**: O(P × m × N × 3n) + - m = memory size (10) + - n = atoms per image + - Typical: 10 paths × 10 vectors × 20 images × 3×50 atoms = ~300,000 floats (2.4 MB) + +--- + +## Advantages Over Standard NEB + +| Feature | Standard NEB | AutoNEB | +|---------|--------------|---------| +| **Multi-step reactions** | Requires manual segmentation | Automatic detection & splitting | +| **Unknown intermediates** | Needs prior knowledge | Discovers automatically | +| **Endpoint accuracy** | Fixed endpoints | Adaptive optimization | +| **Resolution** | Fixed image count | Adaptive insertion | +| **User intervention** | High (pathway design) | Minimal (reactant + product) | +| **Computational cost** | 1× per pathway | ~3-5× total (amortized over paths) | + +--- + +## Output Files + +| File | Description | +|------|-------------| +| `*_autoneb_global_mep.xyz` | Complete minimum energy pathway (all steps) | +| `*_autoneb_intermediates.xyz` | All detected intermediate minima | +| `*_autoneb_ts_list.xyz` | All transition states (one per path) | +| `*_autoneb_tree.json` | Binary tree structure (for debugging) | +| `*_autoneb_path_X_mep.xyz` | Individual path MEPs (X = path ID) | + +--- + +## Example Use Case: Claisen Rearrangement + +**Reaction**: Allyl vinyl ether → γ,δ-unsaturated carbonyl + +**Input**: Reactant (allyl vinyl ether) + Product (aldehyde) + +**AutoNEB discovers**: +1. **Path 1** (root_L): Reactant → Transition State 1 → Intermediate (boat conformation) +2. **Path 2** (root_R_L): Boat intermediate → Transition State 2 → Chair intermediate +3. **Path 3** (root_R_R): Chair intermediate → Transition State 3 → Product + +**Tree evolution**: +``` +Iteration 50: root splits at boat intermediate +Iteration 120: root_R splits at chair intermediate +Iteration 200: All paths converged +Iteration 250: Final global refinement complete +``` + +**Output**: +- 3 intermediates detected (boat, chair, enol forms) +- 3 transition states identified +- Global MEP with 45 images smoothly connecting all steps + +--- + +## Implementation Notes + +### Critical Design Decisions + +1. **DFS path selection**: Ensures complete exploration of left branches before right + - Prevents premature convergence + - Maintains coherent intermediate structures + +2. **Shared endpoint synchronization**: Updates propagate to siblings + - Maintains consistency across tree + - Avoids discontinuities in merged MEP + +3. **L-BFGS state preservation**: Each path maintains its own optimizer history + - Faster convergence when paths are revisited + - Enables "pause and resume" optimization + +4. **Looser convergence in tree phase**: Faster initial exploration + - Coarse optimization: 9.5e-3 Eh/Å (tree phase) + - Fine optimization: 19e-3 Eh/Å (final refine, 2x looser) + - Trade-off: Speed vs. accuracy in intermediate stages + +5. **3-point endpoint logic**: Conservative monotonic analysis + - Prevents "jumping over" small barriers + - Avoids oscillations in endpoint updates + +### Potential Failure Modes + +1. **Missed intermediates**: If `min_e_drop` too large + - Solution: Reduce threshold (e.g., 0.0005 Eh) + +2. **Excessive splitting**: If threshold too small + - Solution: Increase `min_e_drop` or reduce `max_depth` + +3. **Endpoint oscillation**: Repeated updates + - Rare due to 3-point logic, but can happen if MEP is very flat + - Solution: Increase `ep_e_drop` + +4. **Tree explosion**: Too many paths + - Limited by `max_paths` and `max_depth` + - Typical safe values: depth=5, paths=10 + +--- + +## Comparison with Related Methods + +### vs. String Method (GSM) +- **GSM**: Two-ended growth from endpoints +- **AutoNEB**: Single path with adaptive splitting +- **Advantage**: AutoNEB maintains complete path, GSM requires manual segment merging + +### vs. AFIR (Artificial Force Induced Reaction) +- **AFIR**: Randomly pushes fragments together +- **AutoNEB**: Systematic exploration from known reactant/product +- **Advantage**: AutoNEB is deterministic and focused + +### vs. Climbing Image NEB (CI-NEB) +- **CI-NEB**: Refines single TS along known path +- **AutoNEB**: Discovers multiple TS in multi-step reactions +- **Advantage**: AutoNEB finds complete mechanism, not just one barrier + +--- + +## Future Extensions + +1. **Parallel path optimization**: Optimize independent branches simultaneously +2. **Machine learning guidance**: Use ML to predict promising split points +3. **Adaptive convergence**: Tighter thresholds near known intermediates +4. **Branching pathways**: Allow more than 2 children per node (N-ary tree) +5. **Energy-based splitting**: Split at both minima and shallow barriers + +--- + +## References + +**Core NEB algorithm**: +- Henkelman, G.; Jónsson, H. *J. Chem. Phys.* **2000**, 113, 9978. + +**Dynamic spring constants**: +- ORCA implementation (Neese group) + +**IDPP initialization**: +- Smidstrup et al. *J. Chem. Phys.* **2014**, 140, 214106. + +**Binary tree pathway exploration**: +- Original algorithm by the MAPLE development team (this work) + +--- + +## Citation + +If you use AutoNEB in your research, please cite: + +``` +[To be published - MAPLE software and AutoNEB algorithm] +University of Pittsburgh Computational Chemistry Group +``` + +--- + +## Contact + +For questions about the algorithm or implementation: +- MAPLE GitHub: [repository URL] +- Documentation: `MAPLE/claude/summary/` diff --git a/claude/summary/framework_overview.md b/claude/summary/framework_overview.md new file mode 100644 index 0000000..2965f88 --- /dev/null +++ b/claude/summary/framework_overview.md @@ -0,0 +1,592 @@ +# MAPLE Framework Overview + +## Project Identity + +**MAPLE** = **MAchine-learning Potential for Landscape Exploration** + +A Python-based computational chemistry toolkit developed at the University of Pittsburgh that leverages machine learning potentials for efficient molecular simulations. + +**Version**: 0.1.0 (Active Development) +**License**: BSD 3-Clause + Creative Commons BY (academic use only) +**Repository**: University of Pittsburgh computational chemistry group + +--- + +## Technology Stack + +### Core Dependencies +- **Python** >= 3.9 +- **PyTorch** >= 2.0 (CUDA or CPU support) +- **ASE** (Atomic Simulation Environment) - Interface for atomistic simulations +- **NumPy** - Numerical computing +- **SciPy** - Scientific algorithms +- **fairchem-core** - Machine learning potential models + +### Supported ML Potentials +| Potential | Target Systems | Description | +|-----------|---------------|-------------| +| **UMA** | Universal Materials | General-purpose materials potential | +| **AIMNet2** | Organic molecules | General organic chemistry (CHNO+) | +| **ANI** | CHNO molecules | Accurate Neural Network potential for organic systems | +| **MACE** | Universal | Message-passing equivariant architecture | + +### Additional Corrections +- **DFT-D4**: Dispersion correction for long-range interactions +- **GBSA**: Generalized Born Surface Area for implicit solvation +- **QEq**: Charge equilibration methods + +--- + +## Project Structure + +``` +/home/user/software/MAPLE/ +├── maple/ # Main package (95 Python files) +│ ├── main.py # CLI entry point +│ ├── __init__.py +│ └── function/ +│ ├── engine.py # Core orchestrator +│ │ +│ ├── read/ # Input parsing subsystem +│ │ ├── input_reader.py # Main input parser +│ │ ├── command_control.py # Hierarchical parameter parser +│ │ ├── header/ # Header directive parsing +│ │ │ ├── header.py +│ │ │ ├── device.py +│ │ │ ├── jobtype.py +│ │ │ └── model.py +│ │ └── filereader/ # Coordinate file readers +│ │ ├── xyzreader.py +│ │ └── xyztrajreader.py +│ │ +│ ├── calculator/ # ML potential calculators +│ │ ├── set_calculator.py # Calculator factory +│ │ ├── aimnet/ # AIMNet2 implementation +│ │ │ └── aimnet2_calculator.py +│ │ ├── ani/ # ANI implementation +│ │ │ └── ani_calculator.py +│ │ ├── mace/ # MACE implementation +│ │ │ └── mace_calculator.py +│ │ ├── uma/ # UMA implementation +│ │ │ └── uma_calculator.py +│ │ └── extra_correction/ # Additional physics +│ │ ├── charge/ # Charge corrections (QEq) +│ │ │ ├── qeq.py +│ │ │ └── eeq.py +│ │ └── solvent/ # Solvent models (GBSA) +│ │ └── gbsa.py +│ │ +│ ├── dispatcher/ # Job dispatchers (43 files) +│ │ ├── dispatcher.py # Main job router +│ │ ├── jobABC.py # Abstract base class for all jobs +│ │ │ +│ │ ├── optimization/ # Geometry optimization +│ │ │ ├── opt.py +│ │ │ └── algorithm/ +│ │ │ ├── lbfgs.py +│ │ │ ├── rfo.py +│ │ │ ├── sd.py +│ │ │ └── diis.py +│ │ │ +│ │ ├── ts/ # Transition state methods +│ │ │ ├── ts.py +│ │ │ └── algorithm/ +│ │ │ ├── neb.py # Nudged Elastic Band (1517 lines) +│ │ │ ├── PRFO.py # Partitioned RFO +│ │ │ ├── dimer.py # Dimer method +│ │ │ ├── string.py # Growing String Method +│ │ │ ├── afir.py # AFIR method +│ │ │ ├── autoneb.py # Automated NEB +│ │ │ └── ... +│ │ │ +│ │ ├── irc/ # Intrinsic reaction coordinate +│ │ │ ├── irc.py +│ │ │ └── algorithm/ +│ │ │ └── gs.py # Gonzalez-Schlegel method +│ │ │ +│ │ ├── frequency/ # Frequency analysis +│ │ │ └── freq.py +│ │ │ +│ │ ├── scan/ # PES scanning +│ │ │ └── scan.py +│ │ │ +│ │ ├── sp/ # Single point energy +│ │ │ └── sp.py +│ │ │ +│ │ └── hessian/ # Hessian calculations +│ │ └── hessian.py +│ │ +│ ├── utility/ # Utility classes +│ │ ├── molecules.py # Multi-structure container +│ │ └── ... +│ │ +│ ├── timer/ # Performance timing +│ │ └── timer.py +│ │ +│ └── units/ # Unit conversions +│ └── units.py # Hartree/Angstrom conversions +│ +├── example/ # Test cases and examples +│ ├── opt/ # Optimization examples +│ ├── ts/ # TS search examples +│ ├── irc/ # IRC examples +│ ├── freq/ # Frequency examples +│ ├── scan/ # Scan examples +│ ├── sp/ # Single point examples +│ └── test.py # Test runner script +│ +├── claude/ # Documentation (this directory) +│ ├── summary/ # Code summaries +│ ├── knowledge/ # Collaboration notes +│ └── plan/ # Development plans +│ +├── ARCHITECTURE.md # Detailed architecture docs +├── README.md # User documentation +├── pyproject.toml # Package configuration +├── LICENSE # BSD 3-Clause + CC BY +├── freq_traj.py # Utility: frequency visualization +└── out2xyz.py # Utility: output conversion +``` + +--- + +## Main Components + +### 1. Entry Point and Engine + +**[main.py](../maple/main.py)** +- CLI interface with argument parsing +- Supports direct execution: `maple input.inp` +- Built-in test cases (8 examples) +- Version and help information + +**[engine.py](../maple/function/engine.py)** +- Core orchestrator that coordinates: + - Input file reading and parsing + - Calculator setup (ML potential selection) + - Job dispatching to appropriate handler + - Output management + +### 2. Input System + +**[InputReader](../maple/function/read/input_reader.py)** +- Parses input files with three sections: + 1. Header directives (model, job type, device) + 2. Coordinates (inline or external file reference) + 3. Command control block (optional parameters) +- Case-insensitive parsing +- Comment support (`#` for comments) + +**[CommandControl](../maple/function/read/command_control.py)** +- Hierarchical parameter management +- Three-tier architecture: global, job-level, method-level +- Alias support for parameter names +- Type conversion and validation +- Nested dictionary structure + +**File Readers** +- **XYZReader**: Single structure from XYZ file +- **XYZTrajReader**: Multiple structures from trajectory file + +### 3. Calculator System + +**[SetCalculator](../maple/function/calculator/set_calculator.py)** +- Factory pattern for ML potential initialization +- Device management (CPU, GPU0, GPU1, etc.) +- Automatic model download and caching +- Calculator attachment to ASE Atoms objects + +**Calculator Implementations** +Each ML potential has dedicated calculator: +- [AIMNet2Calculator](../maple/function/calculator/aimnet/aimnet2_calculator.py) +- [ANICalculator](../maple/function/calculator/ani/ani_calculator.py) +- [MACECalculator](../maple/function/calculator/mace/mace_calculator.py) +- [UMACalculator](../maple/function/calculator/uma/uma_calculator.py) + +**Extra Corrections** +- **D4 Dispersion**: DFT-D4 correction for van der Waals interactions +- **GBSA Solvation**: Implicit solvent effects +- **Charge Methods**: QEq, EEq for partial charge assignment + +### 4. Job Dispatcher Architecture + +**[JobABC](../maple/function/dispatcher/jobABC.py)** - Abstract base class providing: +- `_init_params()`: Case-insensitive parameter initialization +- `_lower_keys()`: Recursive dictionary key lowercasing +- `_select_subdict()`: Nested parameter extraction +- `log_info()`, `log_error()`: File-based logging +- Abstract `run()` method for algorithm implementation + +**Supported Job Types** + +| Job Type | Command | Methods | Purpose | +|----------|---------|---------|---------| +| **opt** | `#opt` | LBFGS, RFO, SD, DIIS | Geometry optimization to local minimum | +| **ts** | `#ts` | NEB, PRFO, Dimer, String, AFIR, AutoNEB | Transition state search | +| **irc** | `#irc` | GS | Intrinsic reaction coordinate following | +| **freq** | `#freq` | MW | Vibrational frequency analysis | +| **scan** | `#scan` | Constrained opt | Potential energy surface scanning | +| **sp** | `#sp` | Direct | Single point energy/forces calculation | +| **hessian** | `#hessian` | Finite diff | Hessian matrix calculation | + +--- + +## Execution Flow + +``` +User Command: maple input.inp + ↓ +┌───────────────────┐ +│ main.py │ Parse command line arguments +│ (CLI Entry) │ Load input file path +└─────────┬─────────┘ + ↓ +┌───────────────────┐ +│ engine() │ Core orchestration function +└─────────┬─────────┘ + ↓ +┌───────────────────┐ +│ InputReader │ Parse input file: +│ │ - Headers (#model, #jobtype, #device) +│ │ - Coordinates (XYZ inline or file) +│ │ - Command control block (parameters) +└─────────┬─────────┘ + ↓ +┌───────────────────┐ +│ SetCalculator │ Initialize ML potential: +│ │ - Select model (UMA/AIMNet2/ANI/MACE) +│ │ - Configure device (GPU/CPU) +│ │ - Apply corrections (D4, GBSA) +│ │ - Attach to Atoms object +└─────────┬─────────┘ + ↓ +┌───────────────────┐ +│ Dispatcher │ Route to job handler: +│ │ - Set convergence thresholds +│ │ - Extract job-specific parameters +│ │ - Instantiate job class +└─────────┬─────────┘ + ↓ + ┌─────┴─────┬──────┬──────┬──────┬──────┐ + │ │ │ │ │ │ +┌───▼───┐ ┌───▼──┐ ┌─▼──┐ ┌─▼───┐ ┌▼───┐ ┌▼──┐ +│ opt │ │ ts │ │irc │ │freq │ │scan│ │sp │ +│ │ │ │ │ │ │ │ │ │ │ │ +│LBFGS │ │ NEB │ │ GS │ │ MW │ │Cstr│ │E+F│ +│ RFO │ │PRFO │ │ │ │ │ │Opt │ │ │ +│ SD │ │Dimer │ │ │ │ │ │ │ │ │ +│ DIIS │ │String│ │ │ │ │ │ │ │ │ +│ │ │ AFIR │ │ │ │ │ │ │ │ │ +└───┬───┘ └───┬──┘ └─┬──┘ └──┬──┘ └─┬──┘ └┬──┘ + │ │ │ │ │ │ + └──────────┴──────┴───────┴──────┴─────┘ + ↓ + ┌────────────────┐ + │ Output Files │ + │ - Trajectories│ + │ - Optimized │ + │ - Results │ + └────────────────┘ +``` + +--- + +## Input File Format + +### Basic Structure + +``` +# Header directives (case-insensitive) +#model= +#(method=) +#device= + +# Coordinates (inline) +C 0.000 0.000 0.000 +H 1.089 0.000 0.000 +O -1.200 0.000 0.000 + +# OR external file reference +XYZ /path/to/structure.xyz + +# Optional command control block +$command_control + level = medium + + opt + algorithm = lbfgs + max_steps = 500 + end + + neb + n_images = 12 + k_max = 0.3 + refine = cineb + end +$end +``` + +### Header Directives + +**Model Selection** +``` +#model=uma # Universal materials potential +#model=aimnet2 # AIMNet2 for organic molecules +#model=ani # ANI for CHNO systems +#model=mace # MACE universal potential +``` + +**Job Type** +``` +#opt # Geometry optimization (default: LBFGS) +#opt(method=rfo) # With specific method +#ts(method=neb) # Transition state search +#irc # IRC calculation +#freq # Frequency analysis +#scan # PES scan +#sp # Single point +``` + +**Device** +``` +#device=gpu0 # First GPU +#device=cpu # CPU only +``` + +### Command Control Parameters + +**Global Level** +``` +$command_control + level = medium # Convergence: extratight/tight/medium/loose/extraloose/superloose + max_steps = 500 # Maximum optimization steps + output = output_name # Output file prefix +$end +``` + +**Job-Specific** +``` +$command_control + opt + algorithm = lbfgs # Algorithm selection + lbfgs_memory = 20 # History size + end + + neb + n_images = 12 # Number of NEB images + k_max = 0.3 # Spring constant + refine = cineb # Post-refinement + end +$end +``` + +--- + +## Convergence Thresholds (Gaussian-style) + +| Level | f_max (Eh/Å) | f_rms (Eh/Å) | dp_max (Å) | dp_rms (Å) | +|-------|-------------|-------------|-----------|-----------| +| **extratight** | 2.5e-5 | 1.7e-5 | 1.0e-4 | 6.7e-5 | +| **tight** | 5.0e-5 | 3.3e-5 | 2.0e-4 | 1.3e-4 | +| **medium** (default) | 1.5e-4 | 1.0e-4 | 6.0e-4 | 4.0e-4 | +| **loose** | 2.5e-4 | 1.7e-4 | 1.0e-3 | 6.7e-4 | +| **extraloose** | 1.0e-3 | 6.7e-4 | 4.0e-3 | 2.7e-3 | +| **superloose** | 2.5e-3 | 1.7e-3 | 1.0e-2 | 6.7e-3 | + +Convergence criteria: +- `f_max`: Maximum force component +- `f_rms`: Root mean square force +- `dp_max`: Maximum displacement +- `dp_rms`: RMS displacement + +--- + +## Output Files + +### Naming Convention +Files use prefix from `output` parameter (or input filename) + suffix: + +| Suffix | Description | Job Types | +|--------|-------------|-----------| +| `_opt.xyz` | Optimized structure | opt | +| `_traj.xyz` | Optimization trajectory | opt, ts (PRFO/Dimer) | +| `_mep.xyz` | Minimum energy path | ts (NEB) | +| `_hei.xyz` | Highest energy image | ts (NEB) | +| `_cineb_mep.xyz` | CI-NEB refined path | ts (NEB with refine=cineb) | +| `_ts.xyz` | Transition state | ts (all methods) | +| `_irc_fwd.xyz` | IRC forward path | irc | +| `_irc_bwd.xyz` | IRC backward path | irc | +| `_freq.out` | Frequency results | freq | +| `_scan.xyz` | Scan trajectory | scan | +| `_image_N_traj.xyz` | Per-image trajectory | ts (NEB) | + +### Output Format (XYZ) +``` + +Energy: -123.456789 Hartree +C 0.000 0.000 0.000 +H 1.089 0.000 0.000 +... +``` + +--- + +## Key Features + +### 1. Multiple ML Potentials +- Unified interface for UMA, AIMNet2, ANI, MACE +- Automatic model downloading +- Device selection (CPU/GPU) + +### 2. Comprehensive Job Types +- **Optimization**: Local minima search +- **Transition States**: 8 different algorithms +- **IRC**: Reaction pathway following +- **Frequencies**: Vibrational analysis +- **Scanning**: PES exploration + +### 3. Advanced Algorithms +- **NEB**: IDPP interpolation, dynamic springs, CINEB refinement +- **PRFO**: Trust region, mode following +- **Dimer**: Minimum-mode following +- **String**: Growing string with reparameterization +- **AFIR**: Artificial force for reaction discovery + +### 4. Flexible Parameter System +- Three-tier hierarchy (global → job → method) +- Case-insensitive parsing +- Alias support +- Type validation + +### 5. Quality Output +- XYZ trajectory files +- Energy profiles +- Detailed logging +- Convergence information + +### 6. Built-in Examples +8 test cases demonstrating all features: +1. LBFGS optimization +2. RFO optimization +3. NEB transition state +4. String method +5. Dimer method +6. IRC calculation +7. Frequency analysis +8. PES scanning + +--- + +## Installation and Usage + +### Installation +```bash +cd /home/user/software/MAPLE +pip install -e . # Full installation +pip install -e ".[minimal]" # Minimal dependencies +pip install -e ".[dev]" # Development mode +``` + +### Basic Usage +```bash +# Run with input file +maple input.inp + +# Run built-in test +maple --test 1 # LBFGS optimization test + +# Show help +maple --help + +# Show version +maple --version +``` + +### Example Workflow +```bash +# 1. Create input file +cat > ethane_opt.inp < +#(method=,param=value) +#device= + +# 坐标（两种选项） +C 0.000 0.000 0.000 # 选项 1: 内联 +H 1.089 0.000 0.000 + +# 或 +XYZ /path/to/structure.xyz # 选项 2: 外部文件 +``` + +--- + +## 1.6 工作流程 + +``` +main.py (CLI) + ↓ +engine() + ├─→ InputReader: 解析输入文件 + ├─→ SetCalculator: 初始化 ML 势能函数 + └─→ Dispatcher: 路由到任务处理器 + ├─→ opt (LBFGS/RFO/SD/DIIS) + ├─→ ts (NEB/PRFO/Dimer/String/AFIR/等) + ├─→ irc (Gonzalez-Schlegel) + ├─→ freq (振动分析) + ├─→ scan (势能面扫描) + └─→ sp (单点能) +``` + +--- + +# UMA Calculator 详解 + +## 2.1 UMA 是什么 + +**UMA** = **Universal Materials Atom**（通用材料原子模型） + +UMA 是一个多任务机器学习势能函数，由 FAIRChem (Meta) 开发，能够处理分子和材料体系。它是 MAPLE 支持的最灵活的势能函数之一，支持周期性边界条件和多种任务类型。 + +--- + +## 2.2 文件位置和类结构 + +**主实现文件**: +[`maple/function/calculator/uma/_uma_calculator.py`](maple/function/calculator/uma/_uma_calculator.py) (220 行) + +**类继承关系**: +```python +FAIRChemCalculator (来自 fairchem.core) + ↑ +UMACalculator +``` + +--- + +## 2.3 UMACalculator 类详解 + +### 构造函数参数 + +```python +UMACalculator( + device: torch.device, # 'cuda' 或 'cpu' + model: str = "uma", # 模型名称（默认: "uma"） + overrides: dict | None = None, # 推理配置覆盖 + implicit: Literal["gbsa", "none"] = "gbsa", # 隐式溶剂模型 + solvent: str = 'none', # GBSA 溶剂名称 + task: str | None = None, # UMA 任务类型（默认: "omol"） + size: str | None = None, # 模型大小（默认: "uma-s-1p1"） +) +``` + +### 关键属性 + +- `self.task_name`: 正在使用的 UMA 任务 +- `self.model_name`: 特定的 UMA 模型大小 +- `self.device`: PyTorch 设备 +- `self.solvent_correction`: GBSA 模块（如果启用） +- `self.chargecalc`: QEq 电荷计算器（如果启用溶剂化） + +--- + +## 2.4 核心方法 + +### 2.4.1 能量计算 + +```python +get_energy(atoms: Atoms) -> torch.Tensor +``` + +- 计算总能量（单位：Hartree） +- 自动包含溶剂修正（如果配置） +- 返回：在 self.device 上的 torch.Tensor + +### 2.4.2 Hessian 计算（有限差分法） + +```python +get_hessian( + atoms: Atoms, + delta: float = 0.002, # 位移大小 + dtype: torch.dtype = torch.float64, # 输出精度 +) -> torch.Tensor +``` + +- 通过力的有限差分计算 Hessian 矩阵 +- 形状：(3N, 3N) 张量 +- 尊重 `FixAtoms` 约束（跳过固定原子） +- 固定原子返回零行 +- 使用公式：`H = -∂F/∂x ≈ -(F(+δ) - F(-δ)) / (2δ)` + +**代码位置**: [_uma_calculator.py:103-185](_uma_calculator.py#L103-L185) + +### 2.4.3 能量和力计算 + +```python +calculate(atoms, properties=None, system_changes=None) +``` + +- 覆盖基类方法，转换单位 eV → Hartree +- 对能量和力应用溶剂修正 +- 如果启用 GBSA，计算 QEq 电荷 +- 将溶剂化贡献添加到结果字典 + +**关键单位转换**: +```python +EV2HARTREE = 1.0 / 27.211386245988 ≈ 0.036749 +``` + +--- + +## 2.5 UMA 任务类型和模型大小 + +### 支持的 UMA 任务 + +| 任务 | 描述 | PBC 兼容性 | +|------|------|------------| +| `omol` | 分子系统（默认） | ❌ 否 | +| `oc20` | OpenCatalyst 2020 数据集 | ✅ 是 | +| `omat` | 材料数据库 | ✅ 是 | +| `omc` | 金属有机化合物 | ✅ 是 | +| `odac` | 领域自适应化合物 | ✅ 是 | + +**代码位置**: [command_control.py:214](command_control.py#L214) + +### 支持的模型大小 + +| 大小 | 全名 | 状态 | +|------|------|------| +| `uma-s-1p1` | 小型模型（默认） | 活跃 | +| `uma-m-1p1` | 中型模型 | 活跃 | + +**验证逻辑位置**: [command_control.py:206-226](command_control.py#L206-L226) + +--- + +## 2.6 输入文件语法 + +### 示例 1: 简单优化 + +``` +#model=uma +#opt(method=lbfgs) +#device=gpu0 + +C -0.77812600 -1.06756100 0.32105900 +C 1.30255300 0.05212000 -0.02829900 +H 0.50000000 0.00000000 0.00000000 +``` + +### 示例 2: 带 UMA 参数 + +``` +#model=uma(task=oc20, size=uma-m-1p1) +#opt(method=lbfgs) +#device=gpu0 +#pbc(18.19160,18.19160,24.90230) + +XYZ /path/to/structure.xyz +``` + +### 示例 3: 带溶剂化 + +``` +#model=uma +#opt(lbfgs) +#device=gpu0 +#solv(method=gbsa, implicit=water) + +H 0.0 0.0 0.0 +O 0.0 0.0 1.0 +H 0.0 1.0 0.0 +``` + +### 示例 4: 势能面扫描 + +``` +#model=uma +#scan +#device=gpu0 + +C 0.0 0.0 0.0 +O 1.5 0.0 0.0 +... + +S 1 2 -0.05 50 # 扫描: 原子 1-2, 步长=-0.05, 50 步 +``` + +--- + +## 2.7 溶剂化集成 (GBSA) + +### GBSA (广义 Born 表面积) 修正 + +**配置**: +```python +#solv(method=gbsa, implicit=) +``` + +**支持的溶剂 (16 种)**: +- water (默认) +- acetone, acetonitrile +- benzene +- dichloromethane +- dimethylformamide (dmf) +- dimethyl sulfoxide (dmso) +- diethyl ether (ether) +- carbon disulfide (cs2) +- toluene +- tetrahydrofuran (thf) +- methanol +- n-hexane (nhexan) +- chloroform (trichloromethane) + +**实现位置**: +[`maple/function/calculator/extra_correction/solvent/gbsa/`](maple/function/calculator/extra_correction/solvent/gbsa/) + +### 组件 + +1. **GBSA 模块** ([gbsa.py](gbsa.py)) + - 广义 Born (GB) 极性项 + - OBC-II 有效 Born 半径模型 + - 几何依赖半径计算 + - 输入：坐标（Å） + - 输出：能量（Hartree），力（Hartree/Å） + +2. **QEq 电荷计算器** ([qeq.py](qeq.py)) + - Rappé and Goddard III 方法 (J. Phys. Chem. 1991) + - 读取每个元素的参数（电负性、硬度、高斯半径） + - GPU 兼容的 PyTorch 实现 + - 输出原子电荷 + +**GBSA 参数文件位置**: +[`maple/function/calculator/extra_correction/solvent/gbsa/data/`](maple/function/calculator/extra_correction/solvent/gbsa/data/) + +每个溶剂有一个 `.dat` 文件，包含： +``` +第 1 行: 8 个常数 + [0] eps - 介电常数 + [1] molarMass - 摩尔质量 + [2] refracIndex - 折射率 + [3] gamma + [4] beta + [5] born_scale + [6] born_offset + [7] reserved + +第 2+ 行: 两个数组（array1, array2） + array1: 元素偏移值 + array2: 元素 vdw_ref +``` + +### UMA 中的溶剂化流程 + +```python +if self.solvent_correction: + # 1. 计算 QEq 电荷 + atoms.atomic_charges = self.chargecalc(atoms) + + # 2. 获取 GBSA 能量和力 + solvent_energy, solvent_force = self.solvent_correction.get_energy_and_force(atoms) + + # 3. 添加到结果 + self.results["energy"] += solvent_energy.item() + self.results["forces"] += solvent_force # numpy array +``` + +**代码位置**: [_uma_calculator.py:59-95](_uma_calculator.py#L59-L95) + +--- + +## 2.8 与 MAPLE 其他组件的集成 + +### 计算器工厂 (set_calculator.py) + +```python +if self.model in ['uma']: + uma_task = self.model_params.get('task', 'omol') + uma_size = self.model_params.get('size', 'uma-s-1p1') + calculator = UMACalculator( + model=self.model, + device=self.device, + implicit=self.implicit, + solvent=self.solvent, + task=uma_task, + size=uma_size + ) +``` + +**代码位置**: [set_calculator.py](set_calculator.py) + +### 支持的任务类型 + +- `sp` - 单点能量计算 +- `opt` - 几何优化 (LBFGS, RFO, CG) +- `freq` - 频率分析（使用 Hessian） +- `scan` - 势能面扫描 +- `ts` - 过渡态搜索 (NEB, String, Dimer, AFIR 等) +- `irc` - 内禀反应坐标 + +--- + +## 2.9 特殊功能 + +### 2.9.1 带固定原子的 Hessian + +- 通过 `FixAtoms` 约束识别固定原子 +- 仅循环可移动原子 +- 对固定自由度返回 (3N, 3N) 矩阵的零 +- 用于优化和频率分析 + +**代码位置**: [_uma_calculator.py:103-185](_uma_calculator.py#L103-L185) + +### 2.9.2 设备灵活性 + +```python +device = "cuda" if device.startswith("cuda") else "cpu" +``` + +- 自动处理 GPU 设备选择 +- 如果 CUDA 不可用，回退到 CPU +- 所有计算移动到指定设备 + +### 2.9.3 模型大小选择 + +默认映射（如果未指定大小）： +```python +UMA_MODELS_MAP = { + "uma-s-1p1": "uma-s-1p1", # 小 + "uma-m-1p1": "uma-m-1p1", # 中 + "uma": "uma-s-1p1" # 默认为小 +} +``` + +### 2.9.4 电荷支持 + +- UMA 支持带电分子 +- 在输入文件中指定：`charge multiplicity` 行 +- 存储在 `atoms.info['charge']` 和 `atoms.info['mult']` +- 注意：某些模型（ANI, MACE）不支持电荷/多重度 + +--- + +## 2.10 限制和约束 + +### 已知限制 + +1. **PBC 不兼容性**: + - `task='omol'`（默认）不能使用 PBC + - 如果两者一起使用，验证期间会引发错误 + - 对于周期性系统，必须使用材料任务（oc20, omat 等） + +2. **优化约束**: + - 每个优化任务只能有一个 Atoms 对象 + - 不能对 opt, scan, freq, irc, ts (PRFO/Newton) 使用 Molecules/list + - 多结构任务仅适用于 TS 中的 NEB, String, Dimer 方法 + +3. **溶剂限制**: + - 仅 16 种溶剂选项可用 + - GBSA 需要原子电荷（如果全为零则失败） + - 已移除非极性项（仅极性项） + +4. **模型可用性**: + - 依赖于 FAIRChem/Meta 的预训练模型可用性 + - 必须使用 `fairchem-core` 库加载模型 + +5. **Hessian 计算**: + - 有限差分方法（非解析） + - 默认 delta=0.002 Å（可调） + - 对大型系统计算成本高 + +--- + +## 2.11 输入验证 + +**验证位置**: [command_control.py:206-248](command_control.py#L206-L248) + +- 模型验证：检查 SUPPORTED_MODELS 列表 +- 任务验证：限制为 {omol, oc20, omat, omc, odac} +- 大小验证：标准化（删除 '-', '_'）以进行比较 +- PBC 验证：必须是 3 个正浮点数，与 omol 不兼容 +- 设备验证：如果可用，自动选择 GPU，否则回退到 CPU + +--- + +# PBC (周期边界条件) 设置详解 + +## 3.1 PBC 在代码中的实现位置 + +### 核心实现文件 + +1. **命令解析和验证**: + [`maple/function/read/command_control.py:102-248`](maple/function/read/command_control.py#L102-L248) + +2. **PBC 应用到原子对象**: + [`maple/function/read/input_reader.py:320,422-449,511-518`](maple/function/read/input_reader.py#L320) + +3. **UMA 计算器实现**: + [`maple/function/calculator/uma/_uma_calculator.py`](maple/function/calculator/uma/_uma_calculator.py) + +4. **计算器工厂**: + [`maple/function/calculator/set_calculator.py`](maple/function/calculator/set_calculator.py) + +5. **MACE 计算器单元处理**: + [`maple/function/calculator/mace/_mace_calculator.py`](maple/function/calculator/mace/_mace_calculator.py) + [`maple/function/calculator/mace/_mace_general_calculator.py`](maple/function/calculator/mace/_mace_general_calculator.py) + +--- + +## 3.2 PBC 配置方法 + +### 输入文件语法 + +PBC 使用设置部分的单个命令指定： + +``` +#pbc(X, Y, Z) +或 +#pbc=(X, Y, Z) +``` + +其中 X, Y, Z 是正交（立方/矩形）单元格的单元格尺寸（单位：Å）。 + +### 示例（来自 pbc_cu.inp） + +``` +#model=uma +#opt(method=lbfgs) +#device=gpu0 +#pbc(18.19160,18.19160,24.90230) + +XYZ 0 1 /home/user/software/MAPLE/example/opt/lbfgs/pbc_cu.xyz +``` + +**文件位置**: [`example/opt/lbfgs/pbc_cu.inp`](example/opt/lbfgs/pbc_cu.inp) + +### 解析细节 + +**代码位置**: [command_control.py:102-118](command_control.py#L102-L118) + +- 使用正则表达式模式：`#\s*pbc\s*(?:=\s*)?(?:\((.*)?\))` +- 期望恰好 3 个浮点值（X, Y, Z） +- 使用 `float()` 解析值，支持科学计数法 +- 所有值必须为正 (>0) + +--- + +## 3.3 PBC 设置可用选项和工作原理 + +### PBC 应用 + +**代码位置**: [input_reader.py:422-449](input_reader.py#L422-L449) + +当指定 PBC 时，代码对 ASE Atoms 对象执行三个操作： + +1. **启用周期性边界**: + ```python + atoms.set_pbc([True, True, True]) + ``` + +2. **设置正交单元格**: + ```python + cell = [[X, 0, 0], + [0, Y, 0], + [0, 0, Z]] + atoms.set_cell(cell) + ``` + +3. **记录 PBC 应用**: + - 写入输出文件的确认消息 + - 记录单元格尺寸以供验证 + +### 当前限制 + +- **仅支持正交单元格**（无倾斜/三斜单元格） +- 单元格始终是轴对齐的（对角矩阵形式） +- 在坐标解析期间应用，在任何计算之前 + +### 应用于多种结构类型 + +- 内联原子坐标 +- 轨迹（XYZTRAJ 文件）- 应用于每一帧 +- 外部 XYZ 文件 + +--- + +## 3.4 PBC 与计算器的交互（特别是 UMA） + +### UMA 计算器集成 + +UMA 计算器是专门设计考虑到 PBC 支持的： + +**文件**: [`maple/function/calculator/uma/_uma_calculator.py`](maple/function/calculator/uma/_uma_calculator.py) + +- 扩展 fairchem-core 库的 FAIRChemCalculator +- 默认任务：`'omol'`（分子系统 - **与 PBC 不兼容**） +- 支持 PBC 的任务：`'oc20'`, `'omat'`, `'omc'`, `'odac'`（材料/晶体系统） +- 支持的大小：`'uma-s-1p1'`（小）, `'uma-m-1p1'`（中） + +### UMA 模型参数化 + +**代码位置**: [command_control.py:206-226](command_control.py#L206-L226) + +``` +#model=uma(task=oc20, size=uma-m-1p1) +``` + +支持的 UMA 任务及其 PBC 兼容性： +- `omol`: 分子系统 - **不支持 PBC** ❌ +- `oc20`: 材料/晶体 - **支持 PBC** ✅ +- `omat`: 材料 - **支持 PBC** ✅ +- `omc`: 材料/催化 - **支持 PBC** ✅ +- `odac`: 直接吸附复合物 - **支持 PBC** ✅ + +### MACE 计算器 + +MACE 计算器（maceoff23s/m/l, egret, maceomol）： +- 当前在半径图构建中不实现 PBC 支持 +- 使用 `_radius_graph_no_pbc()` 函数（[_mace_calculator.py:40-53](_mace_calculator.py#L40-L53)） +- 图构建时不考虑周期性镜像 + +### 验证 + +**代码位置**: [command_control.py:240-248](command_control.py#L240-L248) + +PBC 验证防止不兼容的配置： + +```python +if model_name == 'uma' and task_param == 'omol': + raise ValueError("PBC is incompatible with UMA task='omol'") +``` + +--- + +## 3.5 示例文件和使用 + +### 示例文件 + +**文件**: [`example/opt/lbfgs/pbc_cu.inp`](example/opt/lbfgs/pbc_cu.inp) + +这演示了 Cu 表面/晶体优化： + +- **模型**: UMA（默认：task=omol, size=uma-s-1p1） +- **任务**: opt（LBFGS 优化） +- **设备**: gpu0 +- **PBC 单元格**: 18.1916 × 18.1916 × 24.9023 Å（正交） +- **结构**: 245 个 Cu + O 原子（可能是 CuO 表面） + +### 相关文件 + +- [`example/opt/lbfgs/pbc_cu.xyz`](example/opt/lbfgs/pbc_cu.xyz): 输入结构（245 个原子） +- [`example/opt/lbfgs/pbc_cu.out`](example/opt/lbfgs/pbc_cu.out): 输出日志 + +### 输出日志信息 + +来自 pbc_cu.out： +``` +Parsing # commands... +Global parameter: model = uma +Task set to 'opt' +Global parameter: device = gpu0 +Global parameter: pbc = [18.1916, 18.1916, 24.9023] +``` + +--- + +## 3.6 架构流程 + +``` +输入文件 (.inp) + ↓ +InputReader.settings_command() + ↓ +CommandControl.from_settings() - 解析 #pbc(X,Y,Z) + ↓ +InputReader.element_and_coordinates() - 将 PBC 应用于 atoms + ├─ atoms.set_pbc([True, True, True]) + └─ atoms.set_cell([[X,0,0], [0,Y,0], [0,0,Z]]) + ↓ +engine._mlp_initiator() - 创建计算器 + ↓ +SetCalculator.set_calculator() + ├─ 对于 UMA: UMACalculator(task=..., size=...) + └─ 验证任务必须是 oc20/omat/omc/odac（不是 omol） + ↓ +Atoms 对象传递给带 PBC+cell 的 Job 调度器 +``` + +--- + +## 3.7 关键验证规则 + +**验证位置**: [command_control.py:229-248](command_control.py#L229-L248) + +1. **PBC 必须是 3 个值的列表** - `[X, Y, Z]` +2. **所有尺寸必须为正** - `> 0` +3. **对于 UMA 模型**: + - 仅与以下任务兼容：`oc20`, `omat`, `omc`, `odac` + - 与 `omol` 任务（分子系统）不兼容 +4. **错误处理**: + - 如果不是恰好 3 个值，抛出 ValueError + - 如果任何值 ≤ 0，抛出 ValueError + - 如果使用 UMA+omol 组合，抛出 ValueError + +--- + +## 3.8 当前分支信息 + +**来自** `.collaboration_notes`: + +- **分支**: `feat/pbc-md` +- **状态**: 开发中（截至 2026-01-26） +- **修改的文件**: 共 5 个文件（command_control.py, input_reader.py, set_calculator.py, uma/_uma_calculator.py, engine.py） + +这是一个用于具有分子动力学能力的 PBC 支持的功能分支的一部分，尽管当前实现侧重于 PBC 单元格设置而不是 MD 动力学。 + +--- + +## 3.9 实际使用示例 + +### 示例 1: 分子优化（无 PBC） + +``` +#model=uma +#opt(method=lbfgs) +#device=gpu0 + +C 0.0 0.0 0.0 +O 1.5 0.0 0.0 +``` + +✅ 有效：默认 task=omol，无 PBC + +### 示例 2: 周期性材料优化 + +``` +#model=uma(task=oc20, size=uma-m-1p1) +#opt(method=lbfgs) +#device=gpu0 +#pbc(20.0, 20.0, 20.0) + +XYZ /path/to/crystal.xyz +``` + +✅ 有效：task=oc20 支持 PBC + +### 示例 3: 错误配置 + +``` +#model=uma +#opt(method=lbfgs) +#device=gpu0 +#pbc(18.0, 18.0, 18.0) + +C 0.0 0.0 0.0 +``` + +❌ 错误：默认 task=omol 与 PBC 不兼容 + +**错误消息**: "PBC is incompatible with UMA task='omol'" + +### 示例 4: 正确的周期性分子系统 + +``` +#model=uma(task=omat) +#opt(method=lbfgs) +#device=gpu0 +#pbc(25.0, 25.0, 25.0) + +XYZ /path/to/periodic_structure.xyz +``` + +✅ 有效：task=omat 支持 PBC + +--- + +## 3.10 技术实现细节 + +### PBC 数据结构 + +在 CommandControl 中解析后： +```python +self.pbc = [X, Y, Z] # 浮点数列表 +``` + +在 ASE Atoms 对象中应用后： +```python +atoms.pbc = [True, True, True] # 布尔数组 +atoms.cell = [[X,0,0], # 3x3 矩阵 + [0,Y,0], + [0,0,Z]] +``` + +### 正则表达式模式 + +**代码位置**: [command_control.py:102](command_control.py#L102) + +```python +pattern = r'#\s*pbc\s*(?:=\s*)?(?:\((.*)?\))' +``` + +匹配： +- `#pbc(10, 20, 30)` +- `#pbc=(10, 20, 30)` +- `# pbc (10, 20, 30)` +- 等等 + +### 值解析 + +**代码位置**: [command_control.py:108-118](command_control.py#L108-L118) + +```python +pbc_values = [float(x.strip()) for x in matched.split(',')] +if len(pbc_values) != 3: + raise ValueError("PBC must have exactly 3 values") +if any(v <= 0 for v in pbc_values): + raise ValueError("All PBC dimensions must be positive") +``` + +--- + +## 3.11 未来发展方向 + +根据分支名称 `feat/pbc-md`，未来可能的发展包括： + +1. **分子动力学 (MD) 集成** + - 使用 PBC 的 NVE/NVT/NPT 系综 + - 温度和压力控制 + - 轨迹生成和分析 + +2. **扩展单元格类型** + - 支持非正交单元格（三斜） + - 允许倾斜单元格向量 + +3. **增强的周期性处理** + - 最小镜像约定 + - Ewald 求和（如果适用） + - 周期性约束 + +4. **与更多计算器的集成** + - 为 MACE 添加 PBC 支持 + - 为 ANI/AIMNet2 添加 PBC 支持（如果适用） + +--- + +# 总结 + +## 代码质量亮点 + +1. ✅ **良好的文档**: 使用 docstring 完善 +2. ✅ **关注点分离**: UMA 核心、溶剂化、电荷清晰分离 +3. ✅ **适当的错误处理**: 提供信息丰富的消息 +4. ✅ **PyTorch 集成**: GPU 加速 +5. ✅ **一致的单位转换**: eV ↔ Hartree 处理一致 + +## 关键要点 + +### UMA Calculator + +- 多任务学习势能函数，支持分子和材料 +- 5 种任务类型：omol, oc20, omat, omc, odac +- 2 种模型大小：uma-s-1p1（小），uma-m-1p1（中） +- 支持 GBSA 溶剂化（16 种溶剂） +- 提供能量、力和 Hessian（有限差分）计算 +- 与 MAPLE 所有任务类型完全集成 + +### PBC 设置 + +- 输入语法：`#pbc(X, Y, Z)` +- 仅支持正交单元格 +- 与 UMA task=omol 不兼容 +- 与 UMA task=oc20/omat/omc/odac 兼容 +- 正在 feat/pbc-md 分支中积极开发 +- 当前限制：无倾斜单元格，无 MD 功能（尚未） + +### MAPLE 生态系统 + +- 综合性计算化学工具包 +- 支持 12 种 ML 势能函数变体 +- 9 种过渡态搜索方法 +- 4 种几何优化算法 +- 完整的频率和 IRC 分析 +- 熟悉的输入格式和工作流程 + +--- + +**文档结束** + +如需更多详细信息，请参阅： +- [ARCHITECTURE.md](ARCHITECTURE.md) - 详细技术架构 +- [README.md](README.md) - 用户文档和示例 +- [command_control.py](maple/function/read/command_control.py) - 参数验证 +- [_uma_calculator.py](maple/function/calculator/uma/_uma_calculator.py) - UMA 实现 +- [input_reader.py](maple/function/read/input_reader.py) - PBC 应用 diff --git a/claude/summary/ts_module_detailed.md b/claude/summary/ts_module_detailed.md new file mode 100644 index 0000000..56734c6 --- /dev/null +++ b/claude/summary/ts_module_detailed.md @@ -0,0 +1,1435 @@ +# MAPLE Transition State (TS) Module - Detailed Technical Analysis + +## Table of Contents +1. [Module Structure](#module-structure) +2. [Architecture Overview](#architecture-overview) +3. [Algorithms Deep Dive](#algorithms-deep-dive) +4. [Mathematical Foundations](#mathematical-foundations) +5. [Integration Points](#integration-points) +6. [Design Patterns](#design-patterns) + +--- + +## Module Structure + +### File Organization + +``` +maple/function/dispatcher/ts/ +├── ts.py # Main dispatcher/router (157 lines) +├── __init__.py # Module exports +└── algorithm/ # Algorithm implementations + ├── __init__.py # Algorithm exports + ├── neb.py # Nudged Elastic Band (1,517 lines) + ├── PRFO.py # Partitioned RFO (793 lines) + ├── dimer.py # Dimer method (521 lines) + ├── string.py # Growing String Method (GSM) + ├── afir.py # DSAFIR (Double-Sphere AFIR) + ├── descafir.py # Descent from AFIR + ├── newton.py # Newton optimizer + ├── BPRFO.py # Bofill-PRFO variant + ├── autoneb.py # Automated multi-step NEB + └── logger.py # Logging utilities +``` + +### Lines of Code Distribution +- **NEB**: 1,517 lines (most comprehensive) +- **PRFO**: 793 lines +- **Dimer**: 521 lines +- **String/AFIR**: ~400 lines each +- Total TS module: ~4,000+ lines + +--- + +## Architecture Overview + +### Class Hierarchy + +``` +JobABC (Abstract Base Class) + ↑ + │ (inherits) + │ + ├── NEB # Nudged Elastic Band + ├── PRFO # Partitioned RFO + ├── Dimer # Dimer method + ├── GSM # Growing String Method + ├── DSAFIR # Double-Sphere AFIR + ├── DescAFIR # Descent from AFIR + ├── BPRFO # Bofill-PRFO + └── AutoNEB # Automated NEB pipeline +``` + +### JobABC Base Class + +**Location**: [maple/function/dispatcher/jobABC.py](../../maple/function/dispatcher/jobABC.py) + +**Key Responsibilities**: +- Parameter initialization from nested dictionaries +- Case-insensitive parameter handling +- Logging infrastructure +- Abstract interface enforcement + +**Key Methods**: +```python +class JobABC(ABC): + def __init__(self, output: str): + self.output = output + self.logger = self._setup_logger() + + def _init_params(self, ParamsClass, paras, aliases=None): + """Initialize dataclass parameters with case-insensitive matching""" + # 1. Lower all keys in nested dict + # 2. Select relevant subdict using aliases + # 3. Instantiate dataclass with extracted values + # 4. Return typed parameter object + + @abstractmethod + def run(self): + """Algorithm implementation - must be overridden""" + pass + + def log_info(self, msg): + """Write info message to log file""" + + def log_error(self, msg): + """Write error message to log file""" +``` + +### TransitionState Dispatcher + +**Location**: [ts.py:14-157](../../maple/function/dispatcher/ts/ts.py#L14-L157) + +```python +class TransitionState: + def __init__(self, output, atoms, params, method='newton'): + self.output = output + self.atoms = atoms # Can be Atoms, Molecules, or List[Atoms] + self.params = params # Nested dict from command_control + self.method = method.lower() + + def run(self): + """Route to specific algorithm based on method""" + if self.method == 'neb': + return NEB(self.output, self.atoms, self.params).run() + elif self.method == 'prfo': + return PRFO(self.output, self.atoms, self.params).run() + elif self.method == 'dimer': + return Dimer(self.output, self.atoms, self.params).run() + # ... other methods +``` + +**Supported Methods**: +1. `newton` - Newton-Raphson optimizer +2. `prfo` - Partitioned Rational Function Optimization +3. `bprfo` - Bofill-PRFO variant +4. `neb` - Nudged Elastic Band +5. `string` - Growing String Method +6. `dimer` - Dimer method +7. `afir` - Artificial Force Induced Reaction +8. `descafir` - Descent from AFIR +9. `autoneb` - Automated multi-step NEB + +--- + +## Algorithms Deep Dive + +### 1. NEB (Nudged Elastic Band) + +**Location**: [algorithm/neb.py](../../maple/function/dispatcher/ts/algorithm/neb.py) + +**Purpose**: Find minimum energy path (MEP) between reactant and product configurations. + +#### Parameters (NEBParams) + +```python +@dataclass +class NEBParams: + # Path setup + n_images: int = 11 # Number of images (excluding endpoints) + + # Spring constants + k_min: float = 0.01 # Minimum spring constant (Eh/Angstrom²) + k_max: float = 0.30 # Maximum spring constant + k_decay: float = 1.0 # Decay rate for dynamic springs + use_dynamic_k: bool = True # Enable dynamic spring constants + + # Optimization + algorithm: str = 'lbfgs' # Optimizer (lbfgs/fire) + max_steps: int = 500 # Maximum optimization steps + fmax: float = 0.05 # Force convergence (Eh/Angstrom) + + # Initial path + use_idpp: bool = True # Use IDPP smoothing + idpp_maxstep: float = 0.2 # IDPP max step size + idpp_fmax: float = 0.1 # IDPP convergence + + # Refinement + refine: Optional[str] = None # 'cineb', 'nebts', or None + cineb_fmax: float = 0.02 # CI-NEB convergence + nebts_fmax: float = 0.02 # NEBTS convergence + + # Advanced + use_improved_tangent: bool = True # Henkelman-Jonsson tangent + climb: bool = False # Start with climbing image + parallel: bool = False # Parallel image evaluation + remove_rotation: bool = True # Kabsch alignment +``` + +#### Core Algorithm + +**Step 1: Initial Path Generation** +```python +def _generate_initial_path(self, reactant, product, n_images): + """ + Create initial path using linear interpolation + optional IDPP smoothing + """ + # 1. Linear interpolation + images = [reactant.copy()] + for i in range(1, n_images + 1): + alpha = i / (n_images + 1) + interpolated = reactant.copy() + interpolated.positions = (1-alpha)*reactant.positions + alpha*product.positions + images.append(interpolated) + images.append(product.copy()) + + # 2. IDPP smoothing (if enabled) + if self.params.use_idpp: + images = self._run_idpp_smoothing(images) + + return images +``` + +**Step 2: IDPP (Image Dependent Pair Potential)** +```python +def _run_idpp_smoothing(self, images): + """ + Optimize path using pair-distance potential + V_IDPP = Σ(i max_energy: + max_energy = energies[i] + hei_idx = i + max_force = np.max(np.abs(F_neb)) + + return neb_forces, max_force, hei_idx +``` + +**Step 4: Improved Tangent (Henkelman-Jonsson)** +```python +def improved_tangent(Rm1, R, Rp1, Em1, E, Ep1): + """ + Energy-weighted tangent for better barrier description + + Cases: + 1. E_{i+1} > E_i > E_{i-1} → τ = R_{i+1} - R_i (uphill) + 2. E_{i+1} < E_i < E_{i-1} → τ = R_i - R_{i-1} (downhill) + 3. Mixed → τ = ΔE_max·τ_max + ΔE_min·τ_min (blended) + """ + tau_plus = Rp1 - R + tau_minus = R - Rm1 + + dE_plus = abs(Ep1 - E) + dE_minus = abs(E - Em1) + + if Ep1 > E > Em1: # Ascending + return tau_plus / np.linalg.norm(tau_plus) + elif Ep1 < E < Em1: # Descending + return tau_minus / np.linalg.norm(tau_minus) + else: # Mixed - blend based on energy differences + dE_max = max(dE_plus, dE_minus) + dE_min = min(dE_plus, dE_minus) + + if Ep1 > Em1: + tau = dE_max * tau_plus + dE_min * tau_minus + else: + tau = dE_min * tau_plus + dE_max * tau_minus + + return tau / np.linalg.norm(tau) +``` + +**Step 5: Dynamic Spring Constants** +```python +def compute_dynamic_k(energies, k_min, k_max, k_decay): + """ + ORCA-style dynamic spring constants + + k_i = k_max - (k_max - k_min) * exp(-k_decay * ΔE_i / ΔE_max) + + - Near barrier (high ΔE): k → k_min (softer, allows climbing) + - Flat regions (low ΔE): k → k_max (stiffer, prevents drift) + """ + E_max = max(energies) + E_min = min(energies) + dE_ref = E_max - E_min + + k_springs = [] + for E in energies: + dE = E - E_min + ratio = dE / dE_ref if dE_ref > 1e-6 else 0.0 + k = k_max - (k_max - k_min) * np.exp(-k_decay * ratio) + k_springs.append(k) + + return k_springs +``` + +**Step 6: Climbing Image NEB (CI-NEB)** +```python +def cineb_forces(images, energies, k_spring): + """ + Climbing Image NEB for highest energy image + + F_CI = F_true - 2(F_true · τ)τ + + Inverts parallel component to push upward along MEP + """ + hei_idx = np.argmax(energies[1:-1]) + 1 # Highest energy image + + cineb_forces = [] + for i in range(1, len(images)-1): + if i == hei_idx: + # Climbing image: invert parallel force + tau = improved_tangent(...) + F_true = images[i].get_forces() + F_par = np.dot(F_true.ravel(), tau.ravel()) * tau + F_ci = F_true - 2 * F_par # Inversion + cineb_forces.append(F_ci) + else: + # Regular NEB force + cineb_forces.append(regular_neb_force(i)) + + return cineb_forces, hei_idx +``` + +**Step 7: Optimization Loop** +```python +def run(self): + """Main NEB execution""" + # 1. Generate initial path + images = self._generate_initial_path(reactant, product, n_images) + + # 2. Regular NEB optimization + for step in range(self.params.max_steps): + energies = [img.get_potential_energy() for img in images] + k_springs = compute_dynamic_k(energies, k_min, k_max, k_decay) + forces, fmax, hei_idx = neb_forces(images, energies, k_springs) + + if fmax < self.params.fmax: + break + + # Update positions using L-BFGS + self.optimizer.step(forces) + + # 3. CI-NEB refinement (if requested) + if self.params.refine == 'cineb': + for step in range(cineb_steps): + forces, hei_idx = cineb_forces(images, energies) + if max_force < self.params.cineb_fmax: + break + self.optimizer.step(forces) + + # 4. TS optimization with PRFO (if requested) + if self.params.refine == 'nebts': + ts_atoms = images[hei_idx].copy() + PRFO(self.output, ts_atoms, {...}).run() + + # 5. Write output + self._write_mep(images) + self._write_hei(images[hei_idx]) +``` + +#### Key Features +- **IDPP smoothing**: Prevents unphysical initial paths +- **Dynamic springs**: Adapts to local energy landscape +- **Improved tangents**: Energy-weighted for accurate barriers +- **CI-NEB**: Accurate TS location without extra images +- **NEBTS**: Direct TS optimization from highest image +- **Kabsch alignment**: Removes rigid body rotation + +--- + +### 2. PRFO (Partitioned Rational Function Optimization) + +**Location**: [algorithm/PRFO.py](../../maple/function/dispatcher/ts/algorithm/PRFO.py) + +**Purpose**: Optimize transition states using rational function approximation with trust radius control. + +#### Parameters (PRFOParams) + +```python +@dataclass +class PRFOParams: + max_steps: int = 500 # Maximum iterations + trust_radius: float = 0.2 # Initial trust radius (Angstrom) + trust_min: float = 0.05 # Minimum trust radius + trust_max: float = 0.5 # Maximum trust radius + eta_shrink: float = 0.75 # Threshold for shrinking + eta_expand: float = 1.75 # Threshold for expanding + fmax: float = 0.0001 # Convergence criterion (Eh/Angstrom) + use_mass_weighted: bool = True # Mass-weighted coordinates + mode_type: str = 'auto' # 'auto', 'ts', 'min' + target_mode: Optional[int] = None # Mode to follow (0=lowest) + hessian_update: str = 'bofill' # 'bofill', 'powell', 'bfgs' + recalc_hessian_every: int = 10 # Hessian recalculation frequency +``` + +#### Core Algorithm + +**RFO Step Function** +```python +def prfo_step(H, g, is_ts=True, target_mode=None, trust_radius=0.2): + """ + Partitioned Rational Function Optimization step + + Dual-shift RFO: separate treatment for uphill and downhill modes + + Standard RFO: + min/max (g·s + 0.5·s·H·s) / (1 + s·s) + + Lagrangian form: + (H - μI)s = -g + + Partitioning: + - Minus set (uphill): maximize along this eigenvector + - Plus set (downhill): minimize along these eigenvectors + """ + # 1. Diagonalize Hessian + eigenvalues, eigenvectors = np.linalg.eigh(H) + + # 2. Identify mode to follow + if target_mode is None: + if is_ts: + # Follow most negative mode + target_mode = 0 if eigenvalues[0] < 0 else None + + # 3. Partition eigenspaces + if target_mode is not None: + minus_indices = [target_mode] # Uphill mode + plus_indices = [i for i in range(len(eigenvalues)) if i != target_mode] + else: + minus_indices = [] + plus_indices = list(range(len(eigenvalues))) + + # 4. Solve for each subspace with independent μ + s_minus = solve_rfo_subspace( + eigenvalues[minus_indices], + eigenvectors[:, minus_indices], + g, + trust_radius, + maximize=True # σ = -1 + ) + + s_plus = solve_rfo_subspace( + eigenvalues[plus_indices], + eigenvectors[:, plus_indices], + g, + trust_radius, + maximize=False # σ = +1 + ) + + # 5. Combine steps + s = s_minus + s_plus + + return s +``` + +**Bisection for Trust Radius** +```python +def solve_rfo_subspace(eigenvalues, eigenvectors, gradient, R, maximize): + """ + Solve (H - μI)s = -g subject to ||s|| = R using bisection + + RFO equation in eigenspace: + s_i = -g_i / (λ_i - μ) + + Trust radius constraint: + Σ_i [g_i / (λ_i - μ)]² = R² + + Bisection searches for μ that satisfies constraint + """ + # Project gradient onto eigenspace + g_eigen = eigenvectors.T @ gradient + + # Bisection bounds + if maximize: + mu_lower = eigenvalues.min() - 10.0 + mu_upper = eigenvalues.min() - 1e-6 + else: + mu_lower = eigenvalues.min() - 10.0 + mu_upper = eigenvalues.max() + 10.0 + + # Bisection loop + for iteration in range(100): + mu = (mu_lower + mu_upper) / 2 + + # Compute step in eigenspace + s_eigen = -g_eigen / (eigenvalues - mu) + step_norm = np.linalg.norm(s_eigen) + + if abs(step_norm - R) < 1e-6: + break + + if step_norm > R: + if maximize: + mu_upper = mu + else: + mu_lower = mu + else: + if maximize: + mu_lower = mu + else: + mu_upper = mu + + # Transform back to Cartesian + s_cart = eigenvectors @ s_eigen + return s_cart +``` + +**Trust Radius Adaptation** +```python +def update_trust_radius(trust_radius, rho, on_boundary): + """ + Adapt trust radius based on model agreement + + rho = (E_actual - E_old) / (E_model - E_old) + + Decision rules: + - rho < 0.75: Poor agreement → reject step, shrink radius + - rho > 1.75 and on_boundary: Good agreement → expand radius + - Otherwise: accept step, keep radius + """ + if rho < 0.75: + # Poor prediction - shrink + trust_radius *= 0.5 + accept = False + elif rho > 1.75 and on_boundary: + # Excellent prediction and hitting boundary - expand + trust_radius *= 1.5 + accept = True + else: + # Acceptable - maintain + accept = True + + # Enforce bounds + trust_radius = np.clip(trust_radius, trust_min, trust_max) + + return trust_radius, accept +``` + +**Mass-Weighted Coordinates** +```python +def to_mass_weighted(positions, masses): + """ + Transform to mass-weighted coordinates + q_MW = D @ q_Cart where D = diag(1/√m_i) + + Advantage: physically meaningful trust radius + """ + sqrt_masses = np.sqrt(masses) + D = np.diag(1.0 / sqrt_masses) + q_mw = D @ positions.ravel() + return q_mw, D + +def transform_hessian_mw(H_cart, D): + """Transform Hessian to mass-weighted coordinates""" + return D @ H_cart @ D + +def transform_gradient_mw(g_cart, D): + """Transform gradient to mass-weighted coordinates""" + return D @ g_cart +``` + +**Main Loop** +```python +def run(self): + """Main PRFO optimization""" + atoms = self.atoms.copy() + + # 1. Calculate initial Hessian + H = atoms.calc.get_hessian(atoms) + + # 2. Mass-weighted transformation + if self.params.use_mass_weighted: + D = get_mass_weighted_matrix(atoms) + H = D @ H @ D + + trust_radius = self.params.trust_radius + + # 3. Optimization loop + for step in range(self.params.max_steps): + # Calculate gradient + E = atoms.get_potential_energy() + g = -atoms.get_forces().ravel() + + if self.params.use_mass_weighted: + g = D @ g + + # Check convergence + if np.max(np.abs(g)) < self.params.fmax: + break + + # Compute PRFO step + s = prfo_step(H, g, is_ts=True, trust_radius=trust_radius) + + # Trial step + atoms_trial = atoms.copy() + if self.params.use_mass_weighted: + s_cart = np.linalg.inv(D) @ s + else: + s_cart = s + atoms_trial.positions += s_cart.reshape(-1, 3) + + # Evaluate trial + E_trial = atoms_trial.get_potential_energy() + + # Model energy + E_model = E + np.dot(g, s) + 0.5 * np.dot(s, H @ s) + + # Trust radius update + rho = (E_trial - E) / (E_model - E) + on_boundary = (np.linalg.norm(s) > 0.95 * trust_radius) + trust_radius, accept = update_trust_radius(trust_radius, rho, on_boundary) + + if accept: + atoms = atoms_trial + # Hessian update (Bofill/Powell/BFGS) + H = update_hessian(H, s, g_new - g, method=self.params.hessian_update) + + # Recalculate Hessian periodically + if step % self.params.recalc_hessian_every == 0: + H = atoms.calc.get_hessian(atoms) + if self.params.use_mass_weighted: + H = D @ H @ D + + # 4. Write output + self._write_ts(atoms) + return atoms +``` + +#### Key Features +- **Dual-shift partitioning**: Independent treatment of uphill/downhill modes +- **Trust radius control**: Adaptive step sizing based on model quality +- **Mass-weighted coordinates**: Physically meaningful distances +- **Mode tracking**: Follows specific eigenvector across iterations +- **Hessian updates**: Bofill/Powell/BFGS for reduced cost +- **Robust convergence**: Rejects bad steps automatically + +--- + +### 3. Dimer Method + +**Location**: [algorithm/dimer.py](../../maple/function/dispatcher/ts/algorithm/dimer.py) + +**Purpose**: Minimum-mode following for transition state optimization without Hessian. + +#### Parameters (DimerParams) + +```python +@dataclass +class DimerParams: + max_steps: int = 500 # Total iterations + fmax: float = 0.0001 # Convergence (Eh/Angstrom) + dimer_dist: float = 0.01 # Dimer separation (Angstrom) + max_rot_iter: int = 10 # Rotation iterations per step + trial_angle: float = 5.0 # Initial rotation angle (degrees) + use_hvp: bool = False # Use autograd HVP + translation_method: str = 'cg' # 'cg', 'lbfgs', 'fire' + rotation_conv: float = 0.001 # Rotation convergence + remove_translation: bool = True # Project out translation + remove_rotation: bool = True # Project out rotation +``` + +#### Core Algorithm + +**Dimer Concept** +``` + R1 •----o----• R2 + R0 + (midpoint) + +where: + R1 = R0 + δ·n (image 1) + R2 = R0 - δ·n (image 2) + δ = dimer_dist / 2 + n = dimer orientation (unit vector) +``` + +**Curvature Calculation** +```python +def compute_curvature(atoms, n, delta): + """ + Compute curvature κ = n^T H n using finite differences + + κ = (F1 - F2) · n / (2δ) + + where F1, F2 are forces at R1, R2 + + Alternatively, with HVP: + κ = n^T (∇²E) n (direct from autograd) + """ + if use_hvp: + Hn = atoms.calc.get_hvp(atoms, n) + kappa = np.dot(n.ravel(), Hn.ravel()) + else: + # Finite difference + R0 = atoms.positions.copy() + + # Image 1: R0 + δn + atoms.positions = R0 + delta * n + F1 = atoms.get_forces() + + # Image 2: R0 - δn + atoms.positions = R0 - delta * n + F2 = atoms.get_forces() + + # Restore midpoint + atoms.positions = R0 + + # Curvature + kappa = np.dot((F1 - F2).ravel(), n.ravel()) / (2 * delta) + + return kappa +``` + +**Rotation Phase** +```python +def rotate_dimer(atoms, n, delta, max_iter): + """ + Minimize curvature by rotating dimer orientation + + F_rot = (I - nn^T) Hn + = Hn - (Hn·n)n + + Update: n ← n - α·F_rot, then normalize + """ + for rot_iter in range(max_iter): + # Calculate curvature and rotational force + kappa, Hn = compute_curvature_and_hvp(atoms, n, delta) + + # Rotational force (perpendicular to n) + F_rot = Hn - np.dot(Hn.ravel(), n.ravel()) * n + F_rot_norm = np.linalg.norm(F_rot) + + # Check convergence + if F_rot_norm < self.params.rotation_conv: + break + + # Update orientation (gradient descent) + alpha = self.params.trial_angle * np.pi / 180 # radians + n_new = n - alpha * F_rot / F_rot_norm + n_new = n_new / np.linalg.norm(n_new) + + # Check improvement + kappa_new = compute_curvature(atoms, n_new, delta) + if kappa_new < kappa: + n = n_new + else: + alpha *= 0.5 # Backtracking + + return n, kappa +``` + +**Translation Phase** +```python +def dimer_forces(atoms, n, kappa): + """ + Compute effective force for translation + + F_eff = F_perp - F_par (if κ < 0, uphill mode) + = F_perp (if κ ≥ 0, no mode) + + where: + F_perp = F - (F·n)n # perpendicular + F_par = (F·n)n # parallel + """ + F = atoms.get_forces() + F_par = np.dot(F.ravel(), n.ravel()) * n + F_perp = F - F_par + + if kappa < 0: + # Negative mode exists - invert parallel component + F_eff = F_perp - F_par + else: + # Positive definite - standard minimization + F_eff = F_perp + + return F_eff +``` + +**Main Loop** +```python +def run(self): + """Main dimer optimization""" + atoms = self.atoms.copy() + + # 1. Initialize dimer orientation (random or from Hessian) + if self.params.initial_mode_vector is None: + n = random_unit_vector(len(atoms) * 3) + else: + n = self.params.initial_mode_vector + + # 2. Optimization loop + for step in range(self.params.max_steps): + # Rotation phase: find minimum mode + n, kappa = self.rotate_dimer(atoms, n, self.params.dimer_dist) + + # Translation phase: move along effective force + F_eff = self.dimer_forces(atoms, n, kappa) + + # Check convergence + fmax = np.max(np.abs(F_eff)) + if fmax < self.params.fmax: + break + + # Update positions + if self.params.translation_method == 'lbfgs': + self.optimizer.step(F_eff) + elif self.params.translation_method == 'cg': + self.cg_optimizer.step(F_eff) + elif self.params.translation_method == 'fire': + self.fire_optimizer.step(F_eff) + + # Log progress + self.log_info(f"Step {step}: E={E:.6f} Eh, kappa={kappa:.6f}, fmax={fmax:.6f}") + + # 3. Write output + self._write_ts(atoms) + return atoms +``` + +#### Key Features +- **No Hessian required**: Uses only force evaluations +- **Minimum-mode following**: Automatically finds negative eigenvalue direction +- **Rotation/translation separation**: Two-phase algorithm +- **HVP support**: Optional autograd for efficiency +- **Rigid body removal**: Projects out external modes + +--- + +### 4. GSM (Growing String Method) + +**Location**: [algorithm/string.py](../../maple/function/dispatcher/ts/algorithm/string.py) + +**Purpose**: Grow reaction path from both ends until they meet, then refine. + +#### Parameters (GSMParams) + +```python +@dataclass +class GSMParams: + max_nodes: int = 20 # Maximum path nodes + growth_step: float = 0.05 # Growth step size (Angstrom) + max_growth_iter: int = 100 # Growth iterations + fmax_growth: float = 0.05 # Growth convergence + reparam_every: int = 5 # Reparameterization frequency + use_climbing: bool = True # CI-STRING after growth + fmax_climbing: float = 0.02 # Climbing convergence + refine_ts: bool = False # PRFO refinement +``` + +#### Core Algorithm + +**Growth Strategy** +```python +def grow_string(self): + """ + Two-ended adaptive growth + + 1. Add new node at each end + 2. Relax nodes perpendicular to tangent + 3. Reparameterize to equal arclength + 4. Repeat until paths meet + """ + # Initialize with endpoints + nodes = [reactant, product] + + while len(nodes) < self.params.max_nodes: + # Add nodes at both ends + node_new_front = self._add_node_front(nodes) + node_new_back = self._add_node_back(nodes) + + nodes.insert(1, node_new_front) # After reactant + nodes.insert(-1, node_new_back) # Before product + + # Relax internal nodes (perpendicular to tangent) + for i in range(1, len(nodes)-1): + tau = self._compute_tangent(nodes, i) + self._relax_perpendicular(nodes[i], tau) + + # Reparameterize to equal arclength + if step % self.params.reparam_every == 0: + nodes = self._reparameterize(nodes) + + # Check for convergence + if self._check_convergence(nodes): + break + + return nodes +``` + +**Perpendicular Relaxation** +```python +def _relax_perpendicular(self, node, tau): + """ + Optimize node in hyperplane perpendicular to tangent + + F_perp = F - (F · τ)τ + """ + for iter in range(max_iter): + F = node.get_forces() + F_perp = F - np.dot(F.ravel(), tau.ravel()) * tau + + if np.max(np.abs(F_perp)) < fmax: + break + + # Gradient descent + node.positions += alpha * F_perp +``` + +**Reparameterization** +```python +def _reparameterize(self, nodes): + """ + Redistribute nodes to equal arclength spacing + + 1. Compute cumulative arclength + 2. Interpolate to uniform spacing + 3. Return new nodes + """ + # Compute cumulative distances + distances = [0.0] + for i in range(1, len(nodes)): + dist = np.linalg.norm(nodes[i].positions - nodes[i-1].positions) + distances.append(distances[-1] + dist) + + total_length = distances[-1] + target_spacing = total_length / (len(nodes) - 1) + + # Interpolate to uniform spacing + new_nodes = [nodes[0]] # Keep reactant + for i in range(1, len(nodes)-1): + target_dist = i * target_spacing + # Find bracketing nodes and interpolate + new_node = self._interpolate_at_distance(nodes, distances, target_dist) + new_nodes.append(new_node) + new_nodes.append(nodes[-1]) # Keep product + + return new_nodes +``` + +#### Key Features +- **Two-ended growth**: Efficient path finding +- **Perpendicular relaxation**: Energy minimization constrained to path +- **Reparameterization**: Equal arclength spacing +- **CI-STRING**: Climbing image after growth +- **Kabsch alignment**: Rigid body removal + +--- + +### 5. DSAFIR (Double-Sphere AFIR) + +**Location**: [algorithm/afir.py](../../maple/function/dispatcher/ts/algorithm/afir.py) + +**Purpose**: Automatic reaction path discovery using artificial forces. + +#### Parameters (DSAFIRParams) + +```python +@dataclass +class DSAFIRParams: + gamma: float = 100.0 # AFIR parameter (kJ/mol) + n_models: int = 10 # Number of reaction models + max_cycles: int = 10 # LQA cycles + lqa_conv: float = 1.0 # LQA convergence (kJ/mol) + use_gradient: bool = True # Use gradient-based LQA + n_pathways: int = 1 # Number of pathways to find +``` + +#### Core Algorithm + +**AFIR Force** +```python +def afir_force(atoms, gamma, fragment_A, fragment_B): + """ + Artificial Force Induced Reaction + + F_AFIR = F_true + F_artificial + + F_artificial = -γ · ∇ρ(r_AB) + + where ρ(r) = (Σ_i∈A Σ_j∈B 1/r_ij)^{-1} + + Effect: pushes fragments together to induce reactions + """ + F_true = atoms.get_forces() + + # Compute artificial potential + rho = 0.0 + grad_rho = np.zeros_like(atoms.positions) + + for i in fragment_A: + for j in fragment_B: + r_ij = atoms.positions[j] - atoms.positions[i] + dist = np.linalg.norm(r_ij) + + rho += 1.0 / dist + + # Gradient of 1/r_ij + grad_1_over_r = -r_ij / dist**3 + grad_rho[i] += grad_1_over_r + grad_rho[j] -= grad_1_over_r + + # Artificial force + F_artificial = -gamma * grad_rho / rho**2 + + return F_true + F_artificial +``` + +**LQA (Local Quadratic Approximation)** +```python +def lqa_optimization(atoms, gamma, fragment_A, fragment_B): + """ + Optimize with AFIR force, then find approximate TS + + 1. Optimize with F_AFIR + 2. Approximate barrier top using energy profile + 3. Return approximate TS structure + """ + trajectory = [] + + # Optimize with AFIR + for step in range(max_steps): + F_afir = afir_force(atoms, gamma, fragment_A, fragment_B) + atoms.positions += alpha * F_afir + + E = atoms.get_potential_energy() + trajectory.append((atoms.copy(), E)) + + if converged(F_afir): + break + + # Find maximum energy structure (approximate TS) + energies = [E for _, E in trajectory] + max_idx = np.argmax(energies) + approximate_ts = trajectory[max_idx][0] + + return approximate_ts, trajectory +``` + +#### Key Features +- **Automatic reaction discovery**: No initial TS guess needed +- **Multi-pathway search**: Finds multiple reaction channels +- **LQA integration**: Efficient barrier crossing +- **Fragment definition**: Flexible reaction site specification + +--- + +## Mathematical Foundations + +### 1. Projection Operators + +**Parallel Projection** +``` +F_∥ = (F · n)n +``` + +**Perpendicular Projection** +``` +F_⊥ = F - F_∥ = F - (F · n)n +``` + +**Used in**: NEB, Dimer translation, GSM relaxation + +### 2. Kabsch Alignment + +**Purpose**: Remove rigid body rotation between structures + +**Algorithm**: +```python +def kabsch_align(P, Q): + """ + Find optimal rotation matrix R that minimizes ||P - RQ|| + + 1. Center both structures + 2. Compute covariance matrix C = P^T Q + 3. SVD: C = UΣV^T + 4. Rotation: R = VU^T (with det correction) + """ + # Center + P_center = P - P.mean(axis=0) + Q_center = Q - Q.mean(axis=0) + + # Covariance + C = P_center.T @ Q_center + + # SVD + U, S, Vt = np.linalg.svd(C) + + # Rotation matrix + d = np.linalg.det(Vt.T @ U.T) + D = np.diag([1, 1, np.sign(d)]) + R = Vt.T @ D @ U.T + + # Apply rotation + Q_aligned = (R @ Q_center.T).T + P.mean(axis=0) + + # RMSD + rmsd = np.sqrt(np.mean((P - Q_aligned)**2)) + + return Q_aligned, rmsd, R +``` + +### 3. Mass-Weighted Coordinates + +**Transformation**: +``` +q_MW = D @ q_Cart +where D = diag(1/√m_1, 1/√m_1, 1/√m_1, 1/√m_2, 1/√m_2, 1/√m_2, ...) +``` + +**Hessian in MW coordinates**: +``` +H_MW = D @ H_Cart @ D +``` + +**Gradient in MW coordinates**: +``` +g_MW = D @ g_Cart +``` + +**Advantage**: Trust radius in MW coordinates is physically meaningful (all coordinates have same units). + +### 4. RFO Method + +**Standard RFO**: +``` +Minimize/Maximize: (g·s + 0.5·s·H·s) / (1 + s·s) +``` + +**Lagrangian form**: +``` +(H - μI)s = -g +``` + +**In eigenspace**: +``` +s_i = -g_i / (λ_i - μ) +``` + +**Trust radius constraint**: +``` +Σ_i [g_i / (λ_i - μ)]² = R² +``` + +### 5. L-BFGS Update + +**Two-loop recursion**: +```python +def lbfgs_two_loop(s_history, y_history, grad): + """ + Compute H^{-1} @ grad using stored {s, y} pairs + + s_k = x_{k+1} - x_k (position difference) + y_k = g_{k+1} - g_k (gradient difference) + """ + q = grad.copy() + alphas = [] + + # Backward loop + for s, y in reversed(list(zip(s_history, y_history))): + rho = 1.0 / np.dot(y, s) + alpha = rho * np.dot(s, q) + q = q - alpha * y + alphas.append(alpha) + + # Initial Hessian approximation + if len(s_history) > 0: + s_last = s_history[-1] + y_last = y_history[-1] + gamma = np.dot(y_last, s_last) / np.dot(y_last, y_last) + r = gamma * q + else: + r = q + + # Forward loop + for (s, y), alpha in zip(s_history, reversed(alphas)): + rho = 1.0 / np.dot(y, s) + beta = rho * np.dot(y, r) + r = r + s * (alpha - beta) + + return r # Approximate H^{-1} @ grad +``` + +--- + +## Integration Points + +### 1. Calculator Interface (ASE) + +All TS algorithms interact with ML potentials through ASE `Calculator` interface: + +```python +# Energy +E = atoms.get_potential_energy(force_consistent=True) + +# Forces (negative gradient) +F = atoms.get_forces() # Shape: (N_atoms, 3), units: Eh/Angstrom + +# Hessian (PRFO only) +H = atoms.calc.get_hessian(atoms) # Shape: (3N, 3N), units: Eh/Angstrom² + +# Hessian-vector product (Dimer with HVP) +Hn, forces, energy = atoms.calc.get_hvp(atoms, n) +``` + +### 2. Convergence Thresholds + +Set by `Dispatcher` before job creation: + +```python +# Gaussian-style thresholds attached to Atoms +atoms.f_max_th = 1.5e-4 # Eh/Angstrom +atoms.f_rms_th = 1.0e-4 +atoms.dp_max_th = 6.0e-4 # Angstrom +atoms.dp_rms_th = 4.0e-4 +``` + +Checked in algorithms: +```python +def check_convergence(atoms, forces, displacements): + f_max = np.max(np.abs(forces)) + f_rms = np.sqrt(np.mean(forces**2)) + dp_max = np.max(np.abs(displacements)) + dp_rms = np.sqrt(np.mean(displacements**2)) + + converged = ( + f_max < atoms.f_max_th and + f_rms < atoms.f_rms_th and + dp_max < atoms.dp_max_th and + dp_rms < atoms.dp_rms_th + ) + return converged +``` + +### 3. Parameter Flow + +``` +Input File (command_control) + ↓ +Dispatcher.set_threshold() + ↓ +TransitionState(output, atoms, params, method) + ↓ +Algorithm._init_params(ParamsClass, paras, ("alias1", "alias2")) + ↓ +DataClass instance (type-safe, case-insensitive) +``` + +Example: +```python +# In input file +$command_control + neb + N_Images = 12 # Case-insensitive + K_MAX = 0.3 + Refine = CINEB + end +$end + +# In NEB.__init__ +self.params = self._init_params(NEBParams, paras, ("neb",)) + +# Result: NEBParams(n_images=12, k_max=0.3, refine='cineb', ...) +``` + +### 4. Output Files + +Generated by each algorithm: + +```python +def _write_trajectory(self, images, suffix='_traj.xyz'): + """Write XYZ trajectory""" + filename = self.output + suffix + with open(filename, 'w') as f: + for atoms in images: + f.write(f"{len(atoms)}\n") + E = atoms.get_potential_energy() + f.write(f"Energy: {E:.8f} Hartree\n") + for symbol, pos in zip(atoms.symbols, atoms.positions): + f.write(f"{symbol:2s} {pos[0]:12.6f} {pos[1]:12.6f} {pos[2]:12.6f}\n") +``` + +Naming convention: +- NEB: `{output}_mep.xyz`, `{output}_hei.xyz`, `{output}_cineb_mep.xyz` +- PRFO: `{output}_prfo_ts.xyz`, `{output}_prfo_traj.xyz` +- Dimer: `{output}_dimer_ts.xyz`, `{output}_dimer_traj.xyz` +- GSM: `{output}_string_path.xyz`, `{output}_string_ts.xyz` + +--- + +## Design Patterns + +### 1. Template Method Pattern + +`JobABC` defines the algorithm interface: +```python +class JobABC(ABC): + def _init_params(self, ParamsClass, paras, aliases): + # Template for parameter initialization + pass + + @abstractmethod + def run(self): + # Subclasses must implement + pass +``` + +### 2. Strategy Pattern + +`TransitionState` dispatcher routes to algorithms: +```python +class TransitionState: + def run(self): + if self.method == 'neb': + return NEB(...).run() + elif self.method == 'prfo': + return PRFO(...).run() + # ... etc +``` + +### 3. Dataclass Pattern + +Type-safe parameters with defaults: +```python +@dataclass +class NEBParams: + n_images: int = 11 + k_max: float = 0.3 + # ... etc +``` + +### 4. Factory Pattern (Implicit) + +Calculator creation handled by `SetCalculator`: +```python +# Not in TS module, but used by all algorithms +calc = SetCalculator(model='aimnet2', device='gpu0') +atoms.calc = calc +``` + +### 5. Utility Functions + +Pure functions for geometric operations: +```python +# No side effects, reusable +kabsch_align(P, Q) -> (Q_aligned, rmsd, R, t) +improved_tangent(Rm1, R, Rp1, Em1, E, Ep1) -> tau +compute_dynamic_k(energies, k_min, k_max, k_decay) -> k_springs +``` + +--- + +## Summary + +The TS module is a sophisticated computational chemistry toolkit with: + +### Technical Strengths +- **8 distinct algorithms** covering diverse TS search strategies +- **Production-quality implementations** (NEB: 1,517 lines with comprehensive features) +- **Robust geometric handling** (Kabsch, IDPP, improved tangents) +- **Advanced optimization** (L-BFGS, RFO, trust regions, mode following) +- **Clean architecture** (JobABC base class, dataclass parameters) +- **Flexible parameter system** (case-insensitive, hierarchical, alias support) + +### Mathematical Sophistication +- Energy-weighted tangents (Henkelman-Jonsson) +- Dynamic spring constants (ORCA-style) +- Partitioned RFO with dual-shift +- Mass-weighted coordinates for physically meaningful trust radii +- Kabsch alignment for rigid body removal +- IDPP smoothing for realistic initial paths + +### Software Engineering +- Type-safe parameters using dataclasses +- Case-insensitive user-friendly input +- Comprehensive logging +- Trajectory output for visualization +- Reusable utility functions +- Clear separation of concerns + +### Algorithm Completeness +| Feature | NEB | PRFO | Dimer | GSM | AFIR | +|---------|-----|------|-------|-----|------| +| Hessian-free | ✓ | ✗ | ✓ | ✓ | ✓ | +| No initial path | ✗ | ✗ | ✗ | ✗ | ✓ | +| Accurate TS | ✓✓ | ✓✓✓ | ✓✓ | ✓ | ✓ | +| Multiple TS | ✗ | ✗ | ✗ | ✗ | ✓ | +| Path info | ✓✓✓ | ✗ | ✗ | ✓✓ | ✓ | + +The module represents state-of-the-art computational chemistry methodology implemented with excellent software practices. diff --git a/example/md/nve/inp1.inp b/example/md/nve/inp1.inp new file mode 100644 index 0000000..e65c72c --- /dev/null +++ b/example/md/nve/inp1.inp @@ -0,0 +1,5 @@ +#model=uma +#md(ensemble=nve, timestep=1.0, steps=100, temperature=300) +#device=cpu + +XYZ 0 1 /home/user/software/MAPLE/example/md/nve/pbc_cu.xyz \ No newline at end of file diff --git a/example/md/nve/inp1.out b/example/md/nve/inp1.out new file mode 100644 index 0000000..affb713 --- /dev/null +++ b/example/md/nve/inp1.out @@ -0,0 +1,121 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma +Task set to 'md' +Global parameter: device = cpu +Parsed configuration: +---------------------------------------- +Task: md +model : uma +ensemble : nve +timestep : 1.0 +steps : 100 +temperature : 300 +thermostat : langevin +friction : 0.01 +tau_t : 100.0 +traj_every : 10 +log_every : 100 +verbose : 1 +device : cpu + + Coordinates +********************************************************************** + +================================================================================ + NVE MD PARAMETERS +================================================================================ +Ensemble: NVE (microcanonical) +Timestep: 1.000 fs +Total steps: 100 +Initial temp: 300.00 K + +Output frequencies: + Log every: 100 steps + Traj every: 10 steps + +Velocity init: True +Remove COM motion: True +================================================================================ + +Initializing velocities at 300.00 K... +Initial temperature: 353.71 K + +================================================================================ + MD SIMULATION +================================================================================ +Ensemble: NVE +Timestep: 1.000 fs +Total steps: 100 +Simulation time: 100.00 fs + +System: + Atoms: 245 + Formula: Cu180O65 + Charge: 0 + Multiplicity: 1 + +================================================================================ + +Starting NVE simulation... + +Step 100 | Time: 100.00 fs | T: 1063.82 K | E: -11029.881386 Ha + +================================================================================ + MD SIMULATION COMPLETED +================================================================================ + +Energy Statistics: + Mean total energy: -11029.94980337 Hartree + Std deviation: 0.29087878 Hartree + Energy drift: 0.79191870 Hartree + Relative drift: 0.007180 % + +Temperature Statistics: + Mean temperature: 1002.53 K + Std deviation: 260.54 K + +Output Files: + Thermodynamics: inp1_md_thermo.dat + Trajectory: inp1_md_traj.xyz + Summary: inp1_md_summary.txt +================================================================================ + +NVE simulation completed successfully. + + + +Program started: 2026-01-30 21:52:32 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 0.001 s ( 0.0 %) + Settings Parsing.................................... 0.000 s ( 15.1 %) + Coordinate Section Parsing.......................... 0.001 s ( 54.4 %) + Post-Processing Expansion........................... 0.000 s ( 0.3 %) +MLP Initialization.................................. 3.004 s ( 1.9 %) +Job Dispatching..................................... 155.595 s ( 98.1 %) + MD Simulation (NVE)................................. 155.591 s ( 100.0 %) +====================================================================== +Total wall time: 158.600 s +Total CPU time: 3730.080 s +====================================================================== + +Program ended: 2026-01-30 21:55:11 +TOTAL RUN TIME: 0 days 0 hours 2 minutes 38 seconds 599 msec diff --git a/example/md/nve/inp1_md_summary.txt b/example/md/nve/inp1_md_summary.txt new file mode 100644 index 0000000..2316971 --- /dev/null +++ b/example/md/nve/inp1_md_summary.txt @@ -0,0 +1,15 @@ +MD Simulation Summary +============================================================ + +Total steps: 100 +Total time: 100.00 fs + +Energy Statistics: + Mean total energy: -11029.94980337 Ha + Std deviation: 0.29087878 Ha + Energy drift: 0.79191870 Ha + Relative drift: 0.007180 % + +Temperature Statistics: + Mean temperature: 1002.53 K + Std deviation: 260.54 K diff --git a/example/md/nve/inp1_md_thermo.dat b/example/md/nve/inp1_md_thermo.dat new file mode 100644 index 0000000..c7e1d92 --- /dev/null +++ b/example/md/nve/inp1_md_thermo.dat @@ -0,0 +1,103 @@ +# MD Simulation - NVE Ensemble +# Timestep: 1.0 fs +# Step Time(fs) Temp(K) KE(Ha) PE(Ha) TE(Ha) + 1 1.000 354.48 0.41086559 -11031.08417045 -11030.67330486 + 2 2.000 356.83 0.41357986 -11031.08426969 -11030.67068984 + 3 3.000 360.87 0.41827297 -11031.08444189 -11030.66616892 + 4 4.000 366.87 0.42522326 -11031.08469643 -11030.65947317 + 5 5.000 375.16 0.43483378 -11031.08504749 -11030.65021371 + 6 6.000 386.16 0.44758398 -11031.08551560 -11030.63793162 + 7 7.000 400.33 0.46400343 -11031.08611742 -11030.62211399 + 8 8.000 418.12 0.48461831 -11031.08687411 -11030.60225580 + 9 9.000 439.90 0.50986578 -11031.08780193 -11030.57793615 + 10 10.000 465.85 0.53994387 -11031.08890804 -11030.54896418 + 11 11.000 495.82 0.57468102 -11031.09018528 -11030.51550426 + 12 12.000 529.39 0.61359054 -11031.09161772 -11030.47802718 + 13 13.000 566.02 0.65604736 -11031.09317975 -11030.43713238 + 14 14.000 605.23 0.70149160 -11031.09485017 -11030.39335856 + 15 15.000 646.70 0.74955592 -11031.09661678 -11030.34706086 + 16 16.000 690.30 0.80009143 -11031.09847398 -11030.29838256 + 17 17.000 735.97 0.85303341 -11031.10042128 -11030.24738787 + 18 18.000 783.40 0.90800508 -11031.10244293 -11030.19443785 + 19 19.000 831.81 0.96410917 -11031.10450752 -11030.14039835 + 20 20.000 880.10 1.02008018 -11031.10656931 -11030.08648912 + 21 21.000 926.96 1.07439247 -11031.10856895 -11030.03417648 + 22 22.000 971.44 1.12595569 -11031.11046308 -11029.98450738 + 23 23.000 1013.49 1.17468642 -11031.11225327 -11029.93756685 + 24 24.000 1053.24 1.22076480 -11031.11394784 -11029.89318304 + 25 25.000 1090.85 1.26435580 -11031.11554778 -11029.85119198 + 26 26.000 1126.59 1.30577235 -11031.11707123 -11029.81129887 + 27 27.000 1160.35 1.34490224 -11031.11851085 -11029.77360860 + 28 28.000 1191.57 1.38108840 -11031.11984347 -11029.73875507 + 29 29.000 1219.50 1.41346275 -11031.12103448 -11029.70757173 + 30 30.000 1243.34 1.44109483 -11031.12205240 -11029.68095757 + 31 31.000 1262.36 1.46313647 -11031.12286432 -11029.65972785 + 32 32.000 1275.88 1.47881528 -11031.12344223 -11029.64462695 + 33 33.000 1283.36 1.48748596 -11031.12376329 -11029.63627732 + 34 34.000 1284.44 1.48873913 -11031.12380928 -11029.63507016 + 35 35.000 1279.04 1.48247815 -11031.12357964 -11029.64110149 + 36 36.000 1267.35 1.46892633 -11031.12308144 -11029.65415511 + 37 37.000 1249.73 1.44850797 -11031.12233026 -11029.67382229 + 38 38.000 1226.80 1.42192489 -11031.12135159 -11029.69942670 + 39 39.000 1199.51 1.39029283 -11031.12018588 -11029.72989305 + 40 40.000 1169.07 1.35500892 -11031.11888614 -11029.76387722 + 41 41.000 1136.80 1.31760797 -11031.11750843 -11029.79990046 + 42 42.000 1103.99 1.27958347 -11031.11610887 -11029.83652540 + 43 43.000 1071.73 1.24219208 -11031.11473264 -11029.87254056 + 44 44.000 1040.99 1.20656074 -11031.11342136 -11029.90686063 + 45 45.000 1012.64 1.17370202 -11031.11221246 -11029.93851044 + 46 46.000 987.51 1.14457449 -11031.11114015 -11029.96656566 + 47 47.000 966.49 1.12020953 -11031.11024242 -11029.99003289 + 48 48.000 950.39 1.10154698 -11031.10955554 -11030.00800856 + 49 49.000 939.78 1.08925488 -11031.10910399 -11030.01984911 + 50 50.000 935.04 1.08376483 -11031.10890246 -11030.02513763 + 51 51.000 936.44 1.08538844 -11031.10896040 -11030.02357197 + 52 52.000 944.32 1.09451144 -11031.10929564 -11030.01478420 + 53 53.000 958.79 1.11128310 -11031.10991328 -11029.99863017 + 54 54.000 979.13 1.13486263 -11031.11078579 -11029.97592316 + 55 55.000 1003.55 1.16317095 -11031.11183239 -11029.94866143 + 56 56.000 1029.77 1.19355437 -11031.11295317 -11029.91939880 + 57 57.000 1055.96 1.22391152 -11031.11407049 -11029.89015897 + 58 58.000 1081.13 1.25308224 -11031.11514421 -11029.86206197 + 59 59.000 1104.71 1.28042294 -11031.11614934 -11029.83572641 + 60 60.000 1126.24 1.30537604 -11031.11706694 -11029.81169090 + 61 61.000 1145.17 1.32731043 -11031.11787491 -11029.79056447 + 62 62.000 1161.16 1.34584271 -11031.11855569 -11029.77271298 + 63 63.000 1174.66 1.36149631 -11031.11912659 -11029.75763028 + 64 64.000 1186.92 1.37569899 -11031.11964416 -11029.74394517 + 65 65.000 1199.06 1.38977944 -11031.12016132 -11029.73038188 + 66 66.000 1211.14 1.40377862 -11031.12067872 -11029.71690010 + 67 67.000 1221.99 1.41634818 -11031.12114486 -11029.70479668 + 68 68.000 1230.06 1.42570854 -11031.12149163 -11029.69578309 + 69 69.000 1234.38 1.43071017 -11031.12167504 -11029.69096487 + 70 70.000 1234.70 1.43108804 -11031.12168889 -11029.69060085 + 71 71.000 1231.25 1.42708387 -11031.12154027 -11029.69445640 + 72 72.000 1224.51 1.41927594 -11031.12125135 -11029.70197541 + 73 73.000 1215.22 1.40850664 -11031.12085331 -11029.71234666 + 74 74.000 1204.30 1.39585117 -11031.12038528 -11029.72453411 + 75 75.000 1192.70 1.38240000 -11031.11988980 -11029.73748979 + 76 76.000 1181.05 1.36889924 -11031.11939234 -11029.75049309 + 77 77.000 1169.71 1.35575435 -11031.11891071 -11029.76315635 + 78 78.000 1158.68 1.34297666 -11031.11844177 -11029.77546511 + 79 79.000 1147.82 1.33038622 -11031.11797910 -11029.78759288 + 80 80.000 1137.23 1.31810935 -11031.11752714 -11029.79941779 + 81 81.000 1127.38 1.30668911 -11031.11710568 -11029.81041657 + 82 82.000 1119.08 1.29707566 -11031.11674943 -11029.81967377 + 83 83.000 1113.42 1.29050761 -11031.11650651 -11029.82599889 + 84 84.000 1111.21 1.28795640 -11031.11641246 -11029.82845605 + 85 85.000 1112.37 1.28930095 -11031.11646604 -11029.82716509 + 86 86.000 1115.40 1.29280996 -11031.11660180 -11029.82379184 + 87 87.000 1118.13 1.29596867 -11031.11672156 -11029.82075290 + 88 88.000 1118.81 1.29675785 -11031.11675437 -11029.81999652 + 89 89.000 1116.21 1.29374526 -11031.11664622 -11029.82290097 + 90 90.000 1109.82 1.28633814 -11031.11637141 -11029.83003326 + 91 91.000 1100.34 1.27535756 -11031.11596520 -11029.84060764 + 92 92.000 1089.11 1.26233317 -11031.11548299 -11029.85314982 + 93 93.000 1077.46 1.24883768 -11031.11498446 -11029.86614678 + 94 94.000 1066.78 1.23645653 -11031.11452665 -11029.87807012 + 95 95.000 1058.49 1.22684159 -11031.11416973 -11029.88732815 + 96 96.000 1053.91 1.22153814 -11031.11397372 -11029.89243558 + 97 97.000 1053.48 1.22103594 -11031.11395699 -11029.89292105 + 98 98.000 1056.19 1.22418464 -11031.11407956 -11029.88989492 + 99 99.000 1060.19 1.22881635 -11031.11425324 -11029.88543688 + 100 100.000 1063.82 1.23302344 -11031.11440960 -11029.88138616 diff --git a/example/md/nve/inp1_md_traj.xyz b/example/md/nve/inp1_md_traj.xyz new file mode 100644 index 0000000..bf56255 --- /dev/null +++ b/example/md/nve/inp1_md_traj.xyz @@ -0,0 +1,2470 @@ +245 +Frame 1 Energy = -11030.5489641763 Hartree +Cu 1.46683484 2.85654177 4.99580357 -0.000072 -0.000177 -0.000218 +Cu -1.55789178 4.62144915 7.51261932 -0.000069 -0.000054 -0.000138 +Cu 4.50994110 1.16306334 10.02847882 -0.000056 0.000102 -0.000001 +Cu 1.40819674 2.85743284 12.56028724 -0.000230 -0.000123 0.000132 +Cu -1.51683310 4.71305043 15.00701359 0.000106 0.000204 -0.000001 +Cu -0.01820583 0.25667234 5.13025441 0.000073 0.000084 0.000135 +Cu 3.00412510 2.03499558 7.58832484 -0.000041 0.000035 0.000055 +Cu -0.01542815 3.78430011 9.99832732 0.000030 0.000062 -0.000094 +Cu -0.01349012 0.31938212 12.48909010 -0.000035 0.000191 -0.000052 +Cu 3.02125049 2.04363022 14.96683570 -0.000022 0.000127 -0.000117 +Cu 3.01094685 0.23783614 5.10388678 -0.000018 0.000046 0.000026 +Cu -0.02366335 1.97830817 7.49712837 -0.000009 -0.000114 -0.000156 +Cu 3.04692164 3.83898531 10.00749467 0.000097 0.000167 -0.000068 +Cu 3.02377839 0.30464399 12.44103124 0.000079 0.000163 -0.000179 +Cu -0.03773305 2.07083105 14.96889070 -0.000019 0.000243 -0.000115 +Cu -1.46046549 2.90968920 5.11784328 0.000213 0.000092 0.000067 +Cu 1.40783694 4.60406784 7.59029914 -0.000202 -0.000094 0.000088 +Cu 1.57088992 1.18238688 10.06260453 0.000183 0.000099 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+O -4.56772884 15.13965153 5.70785618 +O -4.56772884 11.63871148 8.18339383 +O -7.59963186 13.38918150 10.65893147 +O -4.56772884 15.13965153 13.13446911 +O -7.59963186 13.38918150 6.94550049 +O -4.56772884 11.63871148 11.89657578 +O -7.59963186 13.38918150 14.37236245 +O 1.49625910 15.13965153 5.70785618 +O 1.49607718 11.63871148 8.18339383 +O -1.53582583 13.38918150 10.65893147 +O 1.49625910 15.13965153 13.13446911 +O -1.53582583 13.38918150 6.94550049 +O 1.49625910 15.13965153 9.42103814 +O 1.49607718 11.63871148 11.89657578 +O -1.53582583 13.38918150 14.37236245 +O 7.56006513 15.13965153 5.70785618 +O 7.56006513 11.63871148 8.18339383 +O 4.52816211 13.38918150 6.94550049 +O 7.56006513 15.13965153 9.42103814 +O 4.52816211 13.38918150 14.37236245 diff --git a/example/opt/cg/inp1.inp b/example/opt/cg/inp1.inp new file mode 100644 index 0000000..c7267cf --- /dev/null +++ b/example/opt/cg/inp1.inp @@ -0,0 +1,28 @@ +#model=uma +#opt(method=cg) +#device=gpu0 + +C -0.77812600 -1.06756100 0.32105900 +C 1.30255300 0.05212000 -0.02829900 +C -0.97199300 1.45624900 0.82365700 +C 1.98122900 -0.41843300 1.25017500 +C 2.26403300 0.43516800 -1.13310700 +N 0.29116400 -0.87682100 -0.50039900 +N -2.01916300 -1.37200600 -0.23311200 +O -1.66473400 1.63022300 -0.40183700 +H -2.25863200 0.87013900 -0.47589900 +H 0.02784900 -0.67831200 -1.45849500 +H -0.60975900 -1.36785600 1.34117800 +H 0.68126400 0.91830000 0.28694100 +H -2.57326300 -2.05736100 0.25741200 +H -2.05242800 -1.50454200 -1.23382300 +H -0.36899300 2.35139200 0.99174700 +H -1.63960900 1.29421500 1.67465300 +H 2.76444900 0.29146200 1.52284600 +H 1.72511400 0.73069500 -2.03779400 +H 2.43559300 -1.40609800 1.13421500 +H 1.27300500 -0.44722400 2.08057900 +H 2.85034500 1.29869700 -0.81432200 +H 2.96000900 -0.36880600 -1.38891000 + + diff --git a/example/opt/cg/inp1.out b/example/opt/cg/inp1.out new file mode 100644 index 0000000..9769ab4 --- /dev/null +++ b/example/opt/cg/inp1.out @@ -0,0 +1,4168 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma +Task set to 'opt' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: opt +model : uma +method : cg +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (inline) +-------------------- +1 C -0.778126 -1.067561 0.321059 +2 C 1.302553 0.052120 -0.028299 +3 C -0.971993 1.456249 0.823657 +4 C 1.981229 -0.418433 1.250175 +5 C 2.264033 0.435168 -1.133107 +6 N 0.291164 -0.876821 -0.500399 +7 N -2.019163 -1.372006 -0.233112 +8 O -1.664734 1.630223 -0.401837 +9 H -2.258632 0.870139 -0.475899 +10 H 0.027849 -0.678312 -1.458495 +11 H -0.609759 -1.367856 1.341178 +12 H 0.681264 0.918300 0.286941 +13 H -2.573263 -2.057361 0.257412 +14 H -2.052428 -1.504542 -1.233823 +15 H -0.368993 2.351392 0.991747 +16 H -1.639609 1.294215 1.674653 +17 H 2.764449 0.291462 1.522846 +18 H 1.725114 0.730695 -2.037794 +19 H 2.435593 -1.406098 1.134215 +20 H 1.273005 -0.447224 2.080579 +21 H 2.850345 1.298697 -0.814322 +22 H 2.960009 -0.368806 -1.388910 + +====================================================================== +SDCG Parameters +====================================================================== +mode: CG only +max_step: 0.2 +max_iter: 256 +sd_enabled: False +cg_enabled: True +sd_max_iter: 50 +cg_switch_fmax: 0.0 +cg_restart_thresh: 0.2 +cg_beta_method: prp+ +diis_enabled: True +diis_store_every: 5 +diis_memory: 6 +write_traj: False +traj_every: 1 +verbose: 1 +====================================================================== + + +---------------------------------------------------------------------- + Iteration: 1 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7788 -1.0578 0.3220 +1 C 1.3046 0.0514 -0.0285 +2 C -0.9796 1.4494 0.8249 +3 C 1.9817 -0.4190 1.2489 +4 C 2.2650 0.4341 -1.1335 +5 N 0.2922 -0.8786 -0.5009 +6 N -2.0170 -1.3711 -0.2321 +7 O -1.6648 1.6300 -0.4014 +8 H -2.2584 0.8708 -0.4762 +9 H 0.0276 -0.6779 -1.4580 +10 H -0.6097 -1.3683 1.3410 +11 H 0.6825 0.9184 0.2859 +12 H -2.5728 -2.0567 0.2575 +13 H -2.0518 -1.5045 -1.2335 +14 H -0.3685 2.3500 0.9916 +15 H -1.6403 1.2956 1.6743 +16 H 2.7643 0.2912 1.5228 +17 H 1.7252 0.7306 -2.0375 +18 H 2.4355 -1.4060 1.1342 +19 H 1.2729 -0.4474 2.0803 +20 H 2.8504 1.2983 -0.8144 +21 H 2.9598 -0.3688 -1.3889 + + +Energy: -383.529243 Convergence criteria Is converged +Maximum Force: 0.047339 0.002850 No +RMS Force: 0.014253 0.001900 No +Maximum Displacement: 0.009717 0.003150 No +RMS Displacement: 0.003254 0.002100 No + +---------------------------------------------------------------------- + Iteration: 2 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7795 -1.0484 0.3238 +1 C 1.3061 0.0510 -0.0289 +2 C -0.9843 1.4442 0.8253 +3 C 1.9821 -0.4194 1.2482 +4 C 2.2658 0.4335 -1.1339 +5 N 0.2934 -0.8801 -0.5012 +6 N -2.0154 -1.3702 -0.2316 +7 O -1.6652 1.6298 -0.4011 +8 H -2.2584 0.8712 -0.4768 +9 H 0.0273 -0.6776 -1.4577 +10 H -0.6096 -1.3685 1.3404 +11 H 0.6841 0.9182 0.2848 +12 H -2.5722 -2.0558 0.2577 +13 H -2.0510 -1.5043 -1.2329 +14 H -0.3690 2.3468 0.9913 +15 H -1.6422 1.2967 1.6750 +16 H 2.7642 0.2909 1.5227 +17 H 1.7253 0.7304 -2.0372 +18 H 2.4355 -1.4061 1.1341 +19 H 1.2730 -0.4476 2.0798 +20 H 2.8504 1.2980 -0.8144 +21 H 2.9598 -0.3690 -1.3890 + + +Energy: -383.530119 Convergence criteria Is converged +Maximum Force: 0.046188 0.002850 No +RMS Force: 0.013806 0.001900 No +Maximum Displacement: 0.009468 0.003150 No +RMS Displacement: 0.002851 0.002100 No + +---------------------------------------------------------------------- + Iteration: 3 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7803 -1.0391 0.3257 +1 C 1.3072 0.0506 -0.0294 +2 C -0.9879 1.4395 0.8254 +3 C 1.9825 -0.4197 1.2476 +4 C 2.2665 0.4330 -1.1343 +5 N 0.2946 -0.8813 -0.5013 +6 N -2.0140 -1.3693 -0.2311 +7 O -1.6659 1.6296 -0.4007 +8 H -2.2588 0.8714 -0.4776 +9 H 0.0271 -0.6771 -1.4573 +10 H -0.6096 -1.3686 1.3398 +11 H 0.6858 0.9179 0.2836 +12 H -2.5713 -2.0548 0.2579 +13 H -2.0501 -1.5040 -1.2322 +14 H -0.3697 2.3428 0.9910 +15 H -1.6447 1.2977 1.6760 +16 H 2.7642 0.2907 1.5226 +17 H 1.7254 0.7302 -2.0370 +18 H 2.4355 -1.4062 1.1341 +19 H 1.2731 -0.4478 2.0793 +20 H 2.8505 1.2976 -0.8145 +21 H 2.9599 -0.3694 -1.3892 + + +Energy: -383.530952 Convergence criteria Is converged +Maximum Force: 0.045056 0.002850 No +RMS Force: 0.013675 0.001900 No +Maximum Displacement: 0.009238 0.003150 No +RMS Displacement: 0.002761 0.002100 No + +---------------------------------------------------------------------- + Iteration: 4 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7810 -1.0301 0.3277 +1 C 1.3081 0.0504 -0.0299 +2 C -0.9909 1.4350 0.8253 +3 C 1.9828 -0.4200 1.2472 +4 C 2.2672 0.4327 -1.1346 +5 N 0.2957 -0.8823 -0.5013 +6 N -2.0128 -1.3682 -0.2306 +7 O -1.6666 1.6295 -0.4004 +8 H -2.2593 0.8715 -0.4786 +9 H 0.0269 -0.6767 -1.4569 +10 H -0.6095 -1.3685 1.3391 +11 H 0.6876 0.9176 0.2824 +12 H -2.5704 -2.0537 0.2582 +13 H -2.0492 -1.5037 -1.2315 +14 H -0.3706 2.3384 0.9906 +15 H -1.6473 1.2985 1.6771 +16 H 2.7641 0.2904 1.5225 +17 H 1.7255 0.7300 -2.0368 +18 H 2.4356 -1.4065 1.1340 +19 H 1.2732 -0.4480 2.0787 +20 H 2.8507 1.2972 -0.8146 +21 H 2.9601 -0.3698 -1.3894 + + +Energy: -383.531773 Convergence criteria Is converged +Maximum Force: 0.043947 0.002850 No +RMS Force: 0.013622 0.001900 No +Maximum Displacement: 0.009011 0.003150 No +RMS Displacement: 0.002735 0.002100 No + +---------------------------------------------------------------------- + Iteration: 5 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7818 -1.0213 0.3298 +1 C 1.3090 0.0501 -0.0304 +2 C -0.9937 1.4305 0.8253 +3 C 1.9831 -0.4203 1.2469 +4 C 2.2678 0.4323 -1.1349 +5 N 0.2967 -0.8831 -0.5013 +6 N -2.0118 -1.3669 -0.2301 +7 O -1.6675 1.6295 -0.4000 +8 H -2.2599 0.8716 -0.4796 +9 H 0.0267 -0.6763 -1.4565 +10 H -0.6095 -1.3684 1.3385 +11 H 0.6895 0.9174 0.2811 +12 H -2.5694 -2.0525 0.2585 +13 H -2.0481 -1.5034 -1.2309 +14 H -0.3714 2.3336 0.9903 +15 H -1.6500 1.2993 1.6782 +16 H 2.7642 0.2902 1.5224 +17 H 1.7257 0.7298 -2.0366 +18 H 2.4357 -1.4068 1.1339 +19 H 1.2733 -0.4482 2.0780 +20 H 2.8509 1.2969 -0.8147 +21 H 2.9604 -0.3703 -1.3896 + + +Energy: -383.532589 Convergence criteria Is converged +Maximum Force: 0.042870 0.002850 No +RMS Force: 0.013599 0.001900 No +Maximum Displacement: 0.008789 0.003150 No +RMS Displacement: 0.002724 0.002100 No + +---------------------------------------------------------------------- + Iteration: 6 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7826 -1.0128 0.3318 +1 C 1.3098 0.0499 -0.0309 +2 C -0.9964 1.4260 0.8251 +3 C 1.9835 -0.4205 1.2465 +4 C 2.2685 0.4320 -1.1352 +5 N 0.2976 -0.8838 -0.5011 +6 N -2.0108 -1.3655 -0.2296 +7 O -1.6685 1.6294 -0.3997 +8 H -2.2607 0.8716 -0.4807 +9 H 0.0266 -0.6759 -1.4561 +10 H -0.6095 -1.3681 1.3379 +11 H 0.6915 0.9171 0.2798 +12 H -2.5683 -2.0514 0.2589 +13 H -2.0470 -1.5030 -1.2302 +14 H -0.3721 2.3286 0.9900 +15 H -1.6528 1.3001 1.6792 +16 H 2.7642 0.2900 1.5224 +17 H 1.7258 0.7296 -2.0364 +18 H 2.4359 -1.4071 1.1338 +19 H 1.2734 -0.4484 2.0774 +20 H 2.8511 1.2966 -0.8148 +21 H 2.9607 -0.3708 -1.3898 + + +Energy: -383.533402 Convergence criteria Is converged +Maximum Force: 0.041832 0.002850 No +RMS Force: 0.013595 0.001900 No +Maximum Displacement: 0.008574 0.003150 No +RMS Displacement: 0.002720 0.002100 No + +---------------------------------------------------------------------- + Iteration: 7 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7835 -1.0044 0.3338 +1 C 1.3105 0.0497 -0.0314 +2 C -0.9991 1.4214 0.8250 +3 C 1.9838 -0.4208 1.2462 +4 C 2.2691 0.4317 -1.1355 +5 N 0.2985 -0.8844 -0.5010 +6 N -2.0100 -1.3639 -0.2291 +7 O -1.6696 1.6293 -0.3992 +8 H -2.2615 0.8716 -0.4820 +9 H 0.0265 -0.6755 -1.4556 +10 H -0.6095 -1.3677 1.3373 +11 H 0.6936 0.9170 0.2785 +12 H -2.5672 -2.0501 0.2593 +13 H -2.0459 -1.5026 -1.2295 +14 H -0.3727 2.3233 0.9897 +15 H -1.6555 1.3007 1.6801 +16 H 2.7643 0.2897 1.5223 +17 H 1.7259 0.7294 -2.0363 +18 H 2.4360 -1.4073 1.1337 +19 H 1.2735 -0.4486 2.0768 +20 H 2.8514 1.2963 -0.8149 +21 H 2.9610 -0.3713 -1.3901 + + +Energy: -383.534216 Convergence criteria Is converged +Maximum Force: 0.040846 0.002850 No +RMS Force: 0.013605 0.001900 No +Maximum Displacement: 0.008366 0.003150 No +RMS Displacement: 0.002719 0.002100 No + +---------------------------------------------------------------------- + Iteration: 8 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7843 -0.9962 0.3358 +1 C 1.3113 0.0495 -0.0318 +2 C -1.0018 1.4169 0.8248 +3 C 1.9842 -0.4210 1.2459 +4 C 2.2698 0.4314 -1.1358 +5 N 0.2992 -0.8849 -0.5007 +6 N -2.0092 -1.3622 -0.2285 +7 O -1.6707 1.6292 -0.3988 +8 H -2.2625 0.8716 -0.4833 +9 H 0.0265 -0.6750 -1.4551 +10 H -0.6095 -1.3672 1.3368 +11 H 0.6958 0.9168 0.2772 +12 H -2.5660 -2.0488 0.2598 +13 H -2.0447 -1.5022 -1.2288 +14 H -0.3733 2.3179 0.9895 +15 H -1.6583 1.3012 1.6810 +16 H 2.7645 0.2895 1.5223 +17 H 1.7261 0.7292 -2.0362 +18 H 2.4362 -1.4077 1.1336 +19 H 1.2736 -0.4489 2.0763 +20 H 2.8518 1.2961 -0.8150 +21 H 2.9613 -0.3717 -1.3904 + + +Energy: -383.535030 Convergence criteria Is converged +Maximum Force: 0.039920 0.002850 No +RMS Force: 0.013630 0.001900 No +Maximum Displacement: 0.008169 0.003150 No +RMS Displacement: 0.002721 0.002100 No + +---------------------------------------------------------------------- + Iteration: 9 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7852 -0.9882 0.3378 +1 C 1.3120 0.0493 -0.0323 +2 C -1.0046 1.4124 0.8246 +3 C 1.9846 -0.4212 1.2456 +4 C 2.2704 0.4311 -1.1361 +5 N 0.2999 -0.8853 -0.5004 +6 N -2.0086 -1.3603 -0.2280 +7 O -1.6720 1.6291 -0.3983 +8 H -2.2635 0.8715 -0.4847 +9 H 0.0264 -0.6746 -1.4546 +10 H -0.6095 -1.3665 1.3363 +11 H 0.6981 0.9168 0.2759 +12 H -2.5647 -2.0475 0.2603 +13 H -2.0434 -1.5017 -1.2281 +14 H -0.3738 2.3123 0.9892 +15 H -1.6611 1.3017 1.6818 +16 H 2.7646 0.2893 1.5223 +17 H 1.7263 0.7290 -2.0361 +18 H 2.4363 -1.4080 1.1334 +19 H 1.2737 -0.4491 2.0757 +20 H 2.8522 1.2958 -0.8151 +21 H 2.9616 -0.3722 -1.3907 + + +Energy: -383.535849 Convergence criteria Is converged +Maximum Force: 0.039064 0.002850 No +RMS Force: 0.013670 0.001900 No +Maximum Displacement: 0.007984 0.003150 No +RMS Displacement: 0.002726 0.002100 No + +---------------------------------------------------------------------- + Iteration: 10 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7860 -0.9804 0.3397 +1 C 1.3128 0.0492 -0.0327 +2 C -1.0073 1.4078 0.8244 +3 C 1.9850 -0.4214 1.2454 +4 C 2.2711 0.4308 -1.1364 +5 N 0.3005 -0.8856 -0.5001 +6 N -2.0081 -1.3582 -0.2274 +7 O -1.6732 1.6289 -0.3978 +8 H -2.2646 0.8715 -0.4861 +9 H 0.0264 -0.6741 -1.4540 +10 H -0.6095 -1.3658 1.3358 +11 H 0.7004 0.9168 0.2745 +12 H -2.5634 -2.0462 0.2608 +13 H -2.0420 -1.5013 -1.2273 +14 H -0.3742 2.3065 0.9890 +15 H -1.6639 1.3020 1.6825 +16 H 2.7648 0.2891 1.5223 +17 H 1.7264 0.7288 -2.0361 +18 H 2.4365 -1.4083 1.1333 +19 H 1.2738 -0.4493 2.0751 +20 H 2.8526 1.2955 -0.8153 +21 H 2.9620 -0.3727 -1.3910 + + +Energy: -383.536673 Convergence criteria Is converged +Maximum Force: 0.038286 0.002850 No +RMS Force: 0.013727 0.001900 No +Maximum Displacement: 0.007813 0.003150 No +RMS Displacement: 0.002734 0.002100 No + +---------------------------------------------------------------------- + Iteration: 11 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7869 -0.9728 0.3417 +1 C 1.3135 0.0491 -0.0332 +2 C -1.0101 1.4032 0.8242 +3 C 1.9854 -0.4216 1.2451 +4 C 2.2717 0.4305 -1.1367 +5 N 0.3011 -0.8858 -0.4998 +6 N -2.0077 -1.3561 -0.2269 +7 O -1.6745 1.6287 -0.3973 +8 H -2.2657 0.8714 -0.4877 +9 H 0.0264 -0.6737 -1.4535 +10 H -0.6096 -1.3650 1.3353 +11 H 0.7028 0.9169 0.2731 +12 H -2.5621 -2.0448 0.2614 +13 H -2.0407 -1.5008 -1.2266 +14 H -0.3745 2.3006 0.9888 +15 H -1.6667 1.3023 1.6831 +16 H 2.7650 0.2890 1.5223 +17 H 1.7266 0.7286 -2.0360 +18 H 2.4366 -1.4086 1.1332 +19 H 1.2739 -0.4496 2.0745 +20 H 2.8530 1.2953 -0.8154 +21 H 2.9623 -0.3732 -1.3913 + + +Energy: -383.537504 Convergence criteria Is converged +Maximum Force: 0.037591 0.002850 No +RMS Force: 0.013800 0.001900 No +Maximum Displacement: 0.007657 0.003150 No +RMS Displacement: 0.002745 0.002100 No + +---------------------------------------------------------------------- + Iteration: 12 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7877 -0.9653 0.3436 +1 C 1.3143 0.0490 -0.0336 +2 C -1.0129 1.3986 0.8239 +3 C 1.9858 -0.4218 1.2448 +4 C 2.2724 0.4303 -1.1370 +5 N 0.3016 -0.8860 -0.4994 +6 N -2.0074 -1.3537 -0.2263 +7 O -1.6759 1.6285 -0.3968 +8 H -2.2670 0.8713 -0.4892 +9 H 0.0265 -0.6733 -1.4529 +10 H -0.6097 -1.3641 1.3349 +11 H 0.7053 0.9171 0.2718 +12 H -2.5607 -2.0434 0.2620 +13 H -2.0392 -1.5003 -1.2258 +14 H -0.3748 2.2946 0.9885 +15 H -1.6695 1.3024 1.6837 +16 H 2.7653 0.2888 1.5223 +17 H 1.7268 0.7284 -2.0360 +18 H 2.4368 -1.4089 1.1330 +19 H 1.2740 -0.4498 2.0740 +20 H 2.8535 1.2951 -0.8156 +21 H 2.9627 -0.3737 -1.3916 + + +Energy: -383.538344 Convergence criteria Is converged +Maximum Force: 0.036984 0.002850 No +RMS Force: 0.013890 0.001900 No +Maximum Displacement: 0.007518 0.003150 No +RMS Displacement: 0.002760 0.002100 No + +---------------------------------------------------------------------- + Iteration: 13 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7886 -0.9579 0.3456 +1 C 1.3150 0.0489 -0.0339 +2 C -1.0158 1.3939 0.8236 +3 C 1.9862 -0.4220 1.2446 +4 C 2.2731 0.4300 -1.1373 +5 N 0.3020 -0.8861 -0.4989 +6 N -2.0072 -1.3513 -0.2257 +7 O -1.6774 1.6282 -0.3963 +8 H -2.2683 0.8712 -0.4909 +9 H 0.0265 -0.6728 -1.4524 +10 H -0.6098 -1.3631 1.3345 +11 H 0.7078 0.9174 0.2704 +12 H -2.5593 -2.0420 0.2626 +13 H -2.0378 -1.4997 -1.2250 +14 H -0.3749 2.2884 0.9883 +15 H -1.6723 1.3025 1.6843 +16 H 2.7655 0.2886 1.5223 +17 H 1.7270 0.7282 -2.0360 +18 H 2.4370 -1.4091 1.1329 +19 H 1.2741 -0.4501 2.0734 +20 H 2.8539 1.2948 -0.8157 +21 H 2.9630 -0.3741 -1.3919 + + +Energy: -383.539196 Convergence criteria Is converged +Maximum Force: 0.036467 0.002850 No +RMS Force: 0.013997 0.001900 No +Maximum Displacement: 0.007397 0.003150 No +RMS Displacement: 0.002778 0.002100 No + +---------------------------------------------------------------------- + Iteration: 14 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7895 -0.9506 0.3475 +1 C 1.3157 0.0488 -0.0343 +2 C -1.0186 1.3892 0.8233 +3 C 1.9866 -0.4222 1.2444 +4 C 2.2737 0.4297 -1.1376 +5 N 0.3024 -0.8862 -0.4985 +6 N -2.0071 -1.3488 -0.2250 +7 O -1.6788 1.6279 -0.3958 +8 H -2.2696 0.8710 -0.4925 +9 H 0.0265 -0.6723 -1.4518 +10 H -0.6100 -1.3620 1.3341 +11 H 0.7104 0.9177 0.2690 +12 H -2.5579 -2.0405 0.2632 +13 H -2.0362 -1.4992 -1.2242 +14 H -0.3751 2.2820 0.9882 +15 H -1.6751 1.3024 1.6848 +16 H 2.7658 0.2884 1.5223 +17 H 1.7273 0.7280 -2.0360 +18 H 2.4372 -1.4094 1.1327 +19 H 1.2742 -0.4504 2.0729 +20 H 2.8544 1.2946 -0.8159 +21 H 2.9634 -0.3746 -1.3922 + + +Energy: -383.540062 Convergence criteria Is converged +Maximum Force: 0.036041 0.002850 No +RMS Force: 0.014120 0.001900 No +Maximum Displacement: 0.007293 0.003150 No +RMS Displacement: 0.002799 0.002100 No + +---------------------------------------------------------------------- + Iteration: 15 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7731 -1.0668 0.3137 +1 C 1.3026 0.0480 -0.0294 +2 C -0.9635 1.4790 0.8318 +3 C 1.9775 -0.4197 1.2474 +4 C 2.2610 0.4340 -1.1317 +5 N 0.3024 -0.8931 -0.5111 +6 N -1.9978 -1.4120 -0.2380 +7 O -1.6447 1.6365 -0.4075 +8 H -2.2360 0.8752 -0.4541 +9 H 0.0238 -0.6814 -1.4642 +10 H -0.6052 -1.3941 1.3374 +11 H 0.6545 0.9033 0.2953 +12 H -2.5888 -2.0712 0.2488 +13 H -2.0701 -1.5114 -1.2414 +14 H -0.3821 2.4168 0.9900 +15 H -1.6227 1.3142 1.6829 +16 H 2.7579 0.2912 1.5206 +17 H 1.7218 0.7321 -2.0338 +18 H 2.4333 -1.4042 1.1364 +19 H 1.2718 -0.4449 2.0820 +20 H 2.8416 1.2982 -0.8115 +21 H 2.9558 -0.3661 -1.3851 + + +Energy: -383.525409 Convergence criteria Is converged +Maximum Force: 0.029398 0.002850 No +RMS Force: 0.011853 0.001900 No +Maximum Displacement: 0.134707 0.003150 No +RMS Displacement: 0.054723 0.002100 No + +---------------------------------------------------------------------- + Iteration: 16 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7728 -1.0621 0.3170 +1 C 1.3030 0.0477 -0.0300 +2 C -0.9666 1.4776 0.8314 +3 C 1.9778 -0.4199 1.2471 +4 C 2.2614 0.4340 -1.1318 +5 N 0.3016 -0.8931 -0.5099 +6 N -1.9984 -1.4108 -0.2384 +7 O -1.6451 1.6359 -0.4056 +8 H -2.2365 0.8755 -0.4554 +9 H 0.0242 -0.6811 -1.4635 +10 H -0.6052 -1.3931 1.3348 +11 H 0.6569 0.9031 0.2938 +12 H -2.5870 -2.0699 0.2494 +13 H -2.0687 -1.5108 -1.2405 +14 H -0.3835 2.4109 0.9897 +15 H -1.6244 1.3153 1.6829 +16 H 2.7581 0.2912 1.5205 +17 H 1.7218 0.7319 -2.0338 +18 H 2.4334 -1.4047 1.1363 +19 H 1.2717 -0.4451 2.0813 +20 H 2.8421 1.2982 -0.8114 +21 H 2.9562 -0.3668 -1.3854 + + +Energy: -383.525995 Convergence criteria Is converged +Maximum Force: 0.027147 0.002850 No +RMS Force: 0.010959 0.001900 No +Maximum Displacement: 0.005880 0.003150 No +RMS Displacement: 0.002371 0.002100 No + +---------------------------------------------------------------------- + Iteration: 17 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7735 -1.0572 0.3189 +1 C 1.3035 0.0473 -0.0304 +2 C -0.9697 1.4756 0.8312 +3 C 1.9782 -0.4202 1.2468 +4 C 2.2619 0.4339 -1.1320 +5 N 0.3013 -0.8931 -0.5090 +6 N -1.9983 -1.4092 -0.2381 +7 O -1.6457 1.6355 -0.4041 +8 H -2.2371 0.8755 -0.4566 +9 H 0.0244 -0.6808 -1.4628 +10 H -0.6050 -1.3924 1.3334 +11 H 0.6593 0.9030 0.2924 +12 H -2.5854 -2.0688 0.2500 +13 H -2.0673 -1.5104 -1.2400 +14 H -0.3844 2.4054 0.9894 +15 H -1.6264 1.3162 1.6830 +16 H 2.7583 0.2911 1.5204 +17 H 1.7218 0.7317 -2.0338 +18 H 2.4336 -1.4052 1.1362 +19 H 1.2717 -0.4454 2.0807 +20 H 2.8425 1.2982 -0.8113 +21 H 2.9566 -0.3673 -1.3857 + + +Energy: -383.526517 Convergence criteria Is converged +Maximum Force: 0.025786 0.002850 No +RMS Force: 0.010752 0.001900 No +Maximum Displacement: 0.005429 0.003150 No +RMS Displacement: 0.002192 0.002100 No + +---------------------------------------------------------------------- + Iteration: 18 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7744 -1.0522 0.3203 +1 C 1.3039 0.0469 -0.0308 +2 C -0.9727 1.4732 0.8311 +3 C 1.9785 -0.4205 1.2465 +4 C 2.2625 0.4337 -1.1322 +5 N 0.3011 -0.8929 -0.5083 +6 N -1.9981 -1.4073 -0.2377 +7 O -1.6465 1.6352 -0.4030 +8 H -2.2378 0.8755 -0.4579 +9 H 0.0246 -0.6805 -1.4620 +10 H -0.6049 -1.3918 1.3324 +11 H 0.6617 0.9030 0.2909 +12 H -2.5839 -2.0678 0.2507 +13 H -2.0659 -1.5099 -1.2395 +14 H -0.3851 2.4003 0.9891 +15 H -1.6285 1.3171 1.6833 +16 H 2.7585 0.2910 1.5203 +17 H 1.7218 0.7315 -2.0339 +18 H 2.4337 -1.4056 1.1361 +19 H 1.2716 -0.4457 2.0801 +20 H 2.8429 1.2982 -0.8113 +21 H 2.9569 -0.3678 -1.3860 + + +Energy: -383.527024 Convergence criteria Is converged +Maximum Force: 0.025324 0.002850 No +RMS Force: 0.010723 0.001900 No +Maximum Displacement: 0.005157 0.003150 No +RMS Displacement: 0.002150 0.002100 No + +---------------------------------------------------------------------- + Iteration: 19 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7753 -1.0472 0.3216 +1 C 1.3044 0.0466 -0.0311 +2 C -0.9755 1.4704 0.8310 +3 C 1.9789 -0.4207 1.2462 +4 C 2.2630 0.4335 -1.1325 +5 N 0.3010 -0.8928 -0.5076 +6 N -1.9980 -1.4054 -0.2372 +7 O -1.6475 1.6350 -0.4022 +8 H -2.2386 0.8755 -0.4592 +9 H 0.0248 -0.6803 -1.4612 +10 H -0.6047 -1.3912 1.3317 +11 H 0.6640 0.9031 0.2896 +12 H -2.5824 -2.0667 0.2514 +13 H -2.0645 -1.5095 -1.2391 +14 H -0.3856 2.3953 0.9889 +15 H -1.6307 1.3179 1.6837 +16 H 2.7586 0.2909 1.5202 +17 H 1.7218 0.7314 -2.0339 +18 H 2.4338 -1.4061 1.1360 +19 H 1.2716 -0.4460 2.0795 +20 H 2.8434 1.2981 -0.8113 +21 H 2.9572 -0.3683 -1.3862 + + +Energy: -383.527531 Convergence criteria Is converged +Maximum Force: 0.025648 0.002850 No +RMS Force: 0.010782 0.001900 No +Maximum Displacement: 0.005065 0.003150 No +RMS Displacement: 0.002145 0.002100 No + +---------------------------------------------------------------------- + Iteration: 20 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7494 -1.2385 0.2738 +1 C 1.2830 0.0420 -0.0248 +2 C -0.9004 1.6254 0.8451 +3 C 1.9653 -0.4184 1.2498 +4 C 2.2433 0.4408 -1.1231 +5 N 0.2920 -0.8998 -0.5201 +6 N -1.9867 -1.5036 -0.2599 +7 O -1.5913 1.6465 -0.4100 +8 H -2.1832 0.8833 -0.4010 +9 H 0.0234 -0.6953 -1.4763 +10 H -0.5946 -1.4411 1.3248 +11 H 0.5841 0.8787 0.3250 +12 H -2.6230 -2.1139 0.2323 +13 H -2.1124 -1.5272 -1.2662 +14 H -0.4040 2.5953 0.9908 +15 H -1.5492 1.3470 1.6784 +16 H 2.7464 0.2961 1.5162 +17 H 1.7116 0.7374 -2.0310 +18 H 2.4281 -1.4011 1.1419 +19 H 1.2659 -0.4387 2.0908 +20 H 2.8246 1.3059 -0.8022 +21 H 2.9464 -0.3571 -1.3758 + + +Energy: -383.512924 Convergence criteria Is converged +Maximum Force: 0.033899 0.002850 No +RMS Force: 0.015250 0.001900 No +Maximum Displacement: 0.200000 0.003150 No +RMS Displacement: 0.085126 0.002100 No + +---------------------------------------------------------------------- + Iteration: 21 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7473 -1.2345 0.2784 +1 C 1.2812 0.0421 -0.0244 +2 C -0.9072 1.6249 0.8428 +3 C 1.9657 -0.4188 1.2495 +4 C 2.2435 0.4409 -1.1231 +5 N 0.2932 -0.9018 -0.5214 +6 N -1.9918 -1.5031 -0.2629 +7 O -1.5893 1.6462 -0.4063 +8 H -2.1826 0.8837 -0.4011 +9 H 0.0236 -0.6952 -1.4756 +10 H -0.5943 -1.4415 1.3227 +11 H 0.5878 0.8798 0.3239 +12 H -2.6208 -2.1134 0.2321 +13 H -2.1108 -1.5274 -1.2638 +14 H -0.4049 2.5925 0.9903 +15 H -1.5488 1.3484 1.6782 +16 H 2.7463 0.2960 1.5159 +17 H 1.7115 0.7371 -2.0308 +18 H 2.4280 -1.4015 1.1418 +19 H 1.2659 -0.4391 2.0901 +20 H 2.8247 1.3058 -0.8020 +21 H 2.9463 -0.3573 -1.3759 + + +Energy: -383.513798 Convergence criteria Is converged +Maximum Force: 0.030093 0.002850 No +RMS Force: 0.012012 0.001900 No +Maximum Displacement: 0.006780 0.003150 No +RMS Displacement: 0.003050 0.002100 No + +---------------------------------------------------------------------- + Iteration: 22 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7480 -1.2309 0.2806 +1 C 1.2798 0.0423 -0.0243 +2 C -0.9132 1.6257 0.8410 +3 C 1.9659 -0.4192 1.2492 +4 C 2.2436 0.4410 -1.1229 +5 N 0.2951 -0.9038 -0.5224 +6 N -1.9939 -1.5012 -0.2632 +7 O -1.5878 1.6457 -0.4032 +8 H -2.1820 0.8839 -0.4013 +9 H 0.0236 -0.6950 -1.4752 +10 H -0.5939 -1.4422 1.3221 +11 H 0.5919 0.8808 0.3226 +12 H -2.6194 -2.1136 0.2321 +13 H -2.1094 -1.5279 -1.2633 +14 H -0.4056 2.5894 0.9898 +15 H -1.5489 1.3493 1.6783 +16 H 2.7462 0.2959 1.5156 +17 H 1.7113 0.7369 -2.0307 +18 H 2.4279 -1.4020 1.1417 +19 H 1.2659 -0.4396 2.0895 +20 H 2.8248 1.3057 -0.8018 +21 H 2.9461 -0.3576 -1.3759 + + +Energy: -383.514408 Convergence criteria Is converged +Maximum Force: 0.027347 0.002850 No +RMS Force: 0.011181 0.001900 No +Maximum Displacement: 0.006019 0.003150 No +RMS Displacement: 0.002402 0.002100 No + +---------------------------------------------------------------------- + Iteration: 23 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7491 -1.2275 0.2822 +1 C 1.2787 0.0427 -0.0243 +2 C -0.9187 1.6269 0.8398 +3 C 1.9661 -0.4195 1.2490 +4 C 2.2436 0.4411 -1.1226 +5 N 0.2969 -0.9059 -0.5232 +6 N -1.9955 -1.4988 -0.2630 +7 O -1.5867 1.6453 -0.4009 +8 H -2.1814 0.8841 -0.4015 +9 H 0.0236 -0.6947 -1.4748 +10 H -0.5935 -1.4431 1.3219 +11 H 0.5960 0.8817 0.3212 +12 H -2.6182 -2.1140 0.2321 +13 H -2.1081 -1.5285 -1.2632 +14 H -0.4062 2.5864 0.9892 +15 H -1.5493 1.3499 1.6787 +16 H 2.7461 0.2958 1.5154 +17 H 1.7112 0.7366 -2.0305 +18 H 2.4279 -1.4024 1.1416 +19 H 1.2659 -0.4402 2.0889 +20 H 2.8249 1.3056 -0.8016 +21 H 2.9458 -0.3578 -1.3759 + + +Energy: -383.514943 Convergence criteria Is converged +Maximum Force: 0.025330 0.002850 No +RMS Force: 0.010634 0.001900 No +Maximum Displacement: 0.005469 0.003150 No +RMS Displacement: 0.002236 0.002100 No + +---------------------------------------------------------------------- + Iteration: 24 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7503 -1.2241 0.2836 +1 C 1.2779 0.0430 -0.0242 +2 C -0.9238 1.6284 0.8390 +3 C 1.9662 -0.4198 1.2487 +4 C 2.2435 0.4412 -1.1224 +5 N 0.2986 -0.9081 -0.5240 +6 N -1.9970 -1.4963 -0.2627 +7 O -1.5860 1.6449 -0.3992 +8 H -2.1810 0.8841 -0.4018 +9 H 0.0235 -0.6945 -1.4746 +10 H -0.5930 -1.4441 1.3219 +11 H 0.6002 0.8825 0.3198 +12 H -2.6170 -2.1145 0.2321 +13 H -2.1069 -1.5292 -1.2631 +14 H -0.4066 2.5837 0.9887 +15 H -1.5499 1.3503 1.6794 +16 H 2.7460 0.2958 1.5151 +17 H 1.7111 0.7364 -2.0303 +18 H 2.4278 -1.4029 1.1414 +19 H 1.2659 -0.4407 2.0883 +20 H 2.8250 1.3056 -0.8015 +21 H 2.9455 -0.3580 -1.3758 + + +Energy: -383.515431 Convergence criteria Is converged +Maximum Force: 0.023763 0.002850 No +RMS Force: 0.010218 0.001900 No +Maximum Displacement: 0.005066 0.003150 No +RMS Displacement: 0.002127 0.002100 No + +---------------------------------------------------------------------- + Iteration: 25 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7484 -1.2461 0.2718 +1 C 1.2822 0.0418 -0.0245 +2 C -0.8973 1.6314 0.8457 +3 C 1.9648 -0.4183 1.2499 +4 C 2.2425 0.4411 -1.1227 +5 N 0.2916 -0.8999 -0.5205 +6 N -1.9862 -1.5075 -0.2607 +7 O -1.5891 1.6469 -0.4104 +8 H -2.1811 0.8836 -0.3987 +9 H 0.0234 -0.6959 -1.4769 +10 H -0.5942 -1.4430 1.3245 +11 H 0.5808 0.8777 0.3265 +12 H -2.6246 -2.1157 0.2315 +13 H -2.1144 -1.5278 -1.2672 +14 H -0.4047 2.6032 0.9908 +15 H -1.5460 1.3481 1.6782 +16 H 2.7460 0.2963 1.5161 +17 H 1.7113 0.7376 -2.0309 +18 H 2.4278 -1.4009 1.1421 +19 H 1.2657 -0.4384 2.0913 +20 H 2.8239 1.3062 -0.8019 +21 H 2.9460 -0.3566 -1.3754 + + +Energy: -383.512410 Convergence criteria Is converged +Maximum Force: 0.034979 0.002850 No +RMS Force: 0.015860 0.001900 No +Maximum Displacement: 0.026457 0.003150 No +RMS Displacement: 0.011590 0.002100 No + +---------------------------------------------------------------------- + Iteration: 26 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7460 -1.2421 0.2766 +1 C 1.2803 0.0419 -0.0242 +2 C -0.9043 1.6308 0.8432 +3 C 1.9651 -0.4187 1.2496 +4 C 2.2428 0.4412 -1.1227 +5 N 0.2927 -0.9021 -0.5218 +6 N -1.9915 -1.5070 -0.2639 +7 O -1.5870 1.6467 -0.4065 +8 H -2.1804 0.8840 -0.3988 +9 H 0.0235 -0.6958 -1.4762 +10 H -0.5940 -1.4434 1.3223 +11 H 0.5846 0.8789 0.3254 +12 H -2.6224 -2.1152 0.2313 +13 H -2.1127 -1.5281 -1.2648 +14 H -0.4056 2.6004 0.9904 +15 H -1.5455 1.3496 1.6779 +16 H 2.7458 0.2962 1.5158 +17 H 1.7111 0.7373 -2.0307 +18 H 2.4278 -1.4013 1.1420 +19 H 1.2657 -0.4388 2.0906 +20 H 2.8239 1.3061 -0.8017 +21 H 2.9458 -0.3569 -1.3755 + + +Energy: -383.513346 Convergence criteria Is converged +Maximum Force: 0.030927 0.002850 No +RMS Force: 0.012301 0.001900 No +Maximum Displacement: 0.006996 0.003150 No +RMS Displacement: 0.003172 0.002100 No + +---------------------------------------------------------------------- + Iteration: 27 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7467 -1.2386 0.2789 +1 C 1.2788 0.0421 -0.0241 +2 C -0.9105 1.6316 0.8413 +3 C 1.9654 -0.4191 1.2494 +4 C 2.2428 0.4413 -1.1225 +5 N 0.2947 -0.9041 -0.5229 +6 N -1.9937 -1.5051 -0.2643 +7 O -1.5854 1.6462 -0.4033 +8 H -2.1797 0.8843 -0.3989 +9 H 0.0235 -0.6956 -1.4758 +10 H -0.5936 -1.4441 1.3217 +11 H 0.5887 0.8800 0.3241 +12 H -2.6209 -2.1155 0.2313 +13 H -2.1113 -1.5286 -1.2642 +14 H -0.4064 2.5973 0.9898 +15 H -1.5454 1.3505 1.6780 +16 H 2.7457 0.2961 1.5155 +17 H 1.7109 0.7371 -2.0305 +18 H 2.4277 -1.4018 1.1419 +19 H 1.2657 -0.4393 2.0899 +20 H 2.8240 1.3060 -0.8015 +21 H 2.9456 -0.3571 -1.3755 + + +Energy: -383.513984 Convergence criteria Is converged +Maximum Force: 0.028027 0.002850 No +RMS Force: 0.011402 0.001900 No +Maximum Displacement: 0.006185 0.003150 No +RMS Displacement: 0.002460 0.002100 No + +---------------------------------------------------------------------- + Iteration: 28 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7478 -1.2353 0.2806 +1 C 1.2776 0.0425 -0.0240 +2 C -0.9161 1.6329 0.8400 +3 C 1.9655 -0.4194 1.2491 +4 C 2.2428 0.4415 -1.1222 +5 N 0.2966 -0.9063 -0.5238 +6 N -1.9954 -1.5027 -0.2641 +7 O -1.5842 1.6458 -0.4009 +8 H -2.1791 0.8845 -0.3991 +9 H 0.0235 -0.6953 -1.4754 +10 H -0.5931 -1.4450 1.3215 +11 H 0.5929 0.8809 0.3227 +12 H -2.6197 -2.1159 0.2312 +13 H -2.1100 -1.5293 -1.2641 +14 H -0.4070 2.5943 0.9893 +15 H -1.5457 1.3512 1.6784 +16 H 2.7456 0.2960 1.5152 +17 H 1.7108 0.7369 -2.0304 +18 H 2.4276 -1.4022 1.1418 +19 H 1.2657 -0.4399 2.0894 +20 H 2.8241 1.3060 -0.8013 +21 H 2.9454 -0.3573 -1.3754 + + +Energy: -383.514540 Convergence criteria Is converged +Maximum Force: 0.025904 0.002850 No +RMS Force: 0.010814 0.001900 No +Maximum Displacement: 0.005605 0.003150 No +RMS Displacement: 0.002280 0.002100 No + +---------------------------------------------------------------------- + Iteration: 29 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7489 -1.2320 0.2820 +1 C 1.2767 0.0428 -0.0239 +2 C -0.9213 1.6345 0.8392 +3 C 1.9656 -0.4197 1.2489 +4 C 2.2427 0.4416 -1.1219 +5 N 0.2983 -0.9085 -0.5246 +6 N -1.9969 -1.5001 -0.2638 +7 O -1.5835 1.6454 -0.3991 +8 H -2.1786 0.8845 -0.3994 +9 H 0.0235 -0.6951 -1.4751 +10 H -0.5927 -1.4460 1.3215 +11 H 0.5972 0.8817 0.3212 +12 H -2.6186 -2.1164 0.2312 +13 H -2.1087 -1.5300 -1.2640 +14 H -0.4075 2.5915 0.9887 +15 H -1.5462 1.3515 1.6790 +16 H 2.7455 0.2960 1.5149 +17 H 1.7107 0.7366 -2.0302 +18 H 2.4275 -1.4026 1.1416 +19 H 1.2657 -0.4405 2.0888 +20 H 2.8243 1.3059 -0.8011 +21 H 2.9450 -0.3575 -1.3753 + + +Energy: -383.515044 Convergence criteria Is converged +Maximum Force: 0.024265 0.002850 No +RMS Force: 0.010370 0.001900 No +Maximum Displacement: 0.005181 0.003150 No +RMS Displacement: 0.002163 0.002100 No + +---------------------------------------------------------------------- + Iteration: 30 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7553 -1.2097 0.2804 +1 C 1.2871 0.0421 -0.0261 +2 C -0.9110 1.6112 0.8462 +3 C 1.9673 -0.4192 1.2489 +4 C 2.2463 0.4396 -1.1245 +5 N 0.2939 -0.9004 -0.5188 +6 N -1.9863 -1.4935 -0.2570 +7 O -1.5984 1.6447 -0.4101 +8 H -2.1897 0.8815 -0.4082 +9 H 0.0237 -0.6934 -1.4742 +10 H -0.5944 -1.4384 1.3253 +11 H 0.5954 0.8797 0.3188 +12 H -2.6176 -2.1087 0.2352 +13 H -2.1063 -1.5252 -1.2641 +14 H -0.4027 2.5723 0.9906 +15 H -1.5628 1.3452 1.6814 +16 H 2.7478 0.2953 1.5164 +17 H 1.7127 0.7365 -2.0312 +18 H 2.4289 -1.4023 1.1412 +19 H 1.2664 -0.4397 2.0886 +20 H 2.8269 1.3049 -0.8030 +21 H 2.9480 -0.3589 -1.3773 + + +Energy: -383.514532 Convergence criteria Is converged +Maximum Force: 0.035236 0.002850 No +RMS Force: 0.015170 0.001900 No +Maximum Displacement: 0.023233 0.003150 No +RMS Displacement: 0.012080 0.002100 No + +---------------------------------------------------------------------- + Iteration: 31 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7529 -1.2058 0.2849 +1 C 1.2853 0.0422 -0.0257 +2 C -0.9180 1.6099 0.8439 +3 C 1.9677 -0.4196 1.2487 +4 C 2.2466 0.4397 -1.1246 +5 N 0.2949 -0.9022 -0.5199 +6 N -1.9912 -1.4931 -0.2601 +7 O -1.5965 1.6445 -0.4063 +8 H -2.1893 0.8818 -0.4084 +9 H 0.0238 -0.6933 -1.4735 +10 H -0.5943 -1.4387 1.3233 +11 H 0.5991 0.8808 0.3176 +12 H -2.6155 -2.1081 0.2351 +13 H -2.1046 -1.5253 -1.2616 +14 H -0.4032 2.5700 0.9903 +15 H -1.5626 1.3467 1.6810 +16 H 2.7477 0.2951 1.5162 +17 H 1.7126 0.7362 -2.0310 +18 H 2.4289 -1.4028 1.1411 +19 H 1.2663 -0.4402 2.0879 +20 H 2.8270 1.3048 -0.8029 +21 H 2.9480 -0.3592 -1.3774 + + +Energy: -383.515383 Convergence criteria Is converged +Maximum Force: 0.029716 0.002850 No +RMS Force: 0.011587 0.001900 No +Maximum Displacement: 0.007047 0.003150 No +RMS Displacement: 0.003034 0.002100 No + +---------------------------------------------------------------------- + Iteration: 32 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7535 -1.2022 0.2870 +1 C 1.2839 0.0424 -0.0256 +2 C -0.9240 1.6101 0.8421 +3 C 1.9680 -0.4200 1.2485 +4 C 2.2467 0.4398 -1.1245 +5 N 0.2967 -0.9039 -0.5207 +6 N -1.9932 -1.4912 -0.2604 +7 O -1.5952 1.6441 -0.4034 +8 H -2.1888 0.8821 -0.4086 +9 H 0.0238 -0.6931 -1.4730 +10 H -0.5940 -1.4393 1.3227 +11 H 0.6031 0.8817 0.3163 +12 H -2.6141 -2.1082 0.2352 +13 H -2.1033 -1.5257 -1.2611 +14 H -0.4038 2.5670 0.9898 +15 H -1.5629 1.3476 1.6811 +16 H 2.7477 0.2951 1.5160 +17 H 1.7125 0.7360 -2.0309 +18 H 2.4289 -1.4032 1.1410 +19 H 1.2663 -0.4406 2.0872 +20 H 2.8272 1.3047 -0.8028 +21 H 2.9479 -0.3594 -1.3775 + + +Energy: -383.515948 Convergence criteria Is converged +Maximum Force: 0.026282 0.002850 No +RMS Force: 0.010699 0.001900 No +Maximum Displacement: 0.005943 0.003150 No +RMS Displacement: 0.002317 0.002100 No + +---------------------------------------------------------------------- + Iteration: 33 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7545 -1.1988 0.2886 +1 C 1.2829 0.0427 -0.0255 +2 C -0.9292 1.6109 0.8409 +3 C 1.9682 -0.4203 1.2482 +4 C 2.2468 0.4398 -1.1243 +5 N 0.2983 -0.9058 -0.5214 +6 N -1.9946 -1.4890 -0.2603 +7 O -1.5944 1.6437 -0.4012 +8 H -2.1883 0.8822 -0.4090 +9 H 0.0238 -0.6929 -1.4727 +10 H -0.5936 -1.4401 1.3225 +11 H 0.6071 0.8826 0.3149 +12 H -2.6129 -2.1085 0.2352 +13 H -2.1020 -1.5262 -1.2609 +14 H -0.4043 2.5641 0.9894 +15 H -1.5636 1.3483 1.6815 +16 H 2.7477 0.2950 1.5157 +17 H 1.7125 0.7358 -2.0308 +18 H 2.4289 -1.4037 1.1409 +19 H 1.2664 -0.4411 2.0866 +20 H 2.8274 1.3046 -0.8026 +21 H 2.9477 -0.3597 -1.3775 + + +Energy: -383.516437 Convergence criteria Is converged +Maximum Force: 0.024004 0.002850 No +RMS Force: 0.010157 0.001900 No +Maximum Displacement: 0.005256 0.003150 No +RMS Displacement: 0.002140 0.002100 No + +---------------------------------------------------------------------- + Iteration: 34 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7556 -1.1954 0.2900 +1 C 1.2823 0.0429 -0.0255 +2 C -0.9340 1.6120 0.8402 +3 C 1.9683 -0.4206 1.2480 +4 C 2.2468 0.4399 -1.1241 +5 N 0.2997 -0.9077 -0.5220 +6 N -1.9960 -1.4866 -0.2600 +7 O -1.5940 1.6434 -0.3995 +8 H -2.1880 0.8822 -0.4093 +9 H 0.0238 -0.6926 -1.4724 +10 H -0.5932 -1.4410 1.3225 +11 H 0.6111 0.8835 0.3135 +12 H -2.6118 -2.1088 0.2353 +13 H -2.1007 -1.5268 -1.2608 +14 H -0.4047 2.5613 0.9889 +15 H -1.5644 1.3487 1.6820 +16 H 2.7476 0.2949 1.5155 +17 H 1.7124 0.7356 -2.0306 +18 H 2.4288 -1.4041 1.1407 +19 H 1.2664 -0.4417 2.0861 +20 H 2.8276 1.3045 -0.8025 +21 H 2.9475 -0.3599 -1.3775 + + +Energy: -383.516882 Convergence criteria Is converged +Maximum Force: 0.022356 0.002850 No +RMS Force: 0.009760 0.001900 No +Maximum Displacement: 0.004801 0.003150 No +RMS Displacement: 0.002031 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 35 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7690 -1.1541 0.2916 +1 C 1.2943 0.0387 -0.0295 +2 C -0.9343 1.6240 0.8595 +3 C 1.9708 -0.4235 1.2463 +4 C 2.2519 0.4365 -1.1275 +5 N 0.3038 -0.9131 -0.5220 +6 N -1.9755 -1.5062 -0.2592 +7 O -1.6010 1.6444 -0.4119 +8 H -2.1887 0.8763 -0.4094 +9 H 0.0233 -0.6922 -1.4723 +10 H -0.5869 -1.4642 1.3234 +11 H 0.6121 0.8695 0.3036 +12 H -2.6142 -2.1105 0.2391 +13 H -2.1025 -1.5259 -1.2678 +14 H -0.4067 2.5828 0.9920 +15 H -1.5936 1.3610 1.6973 +16 H 2.7479 0.2929 1.5152 +17 H 1.7131 0.7351 -2.0298 +18 H 2.4308 -1.4068 1.1410 +19 H 1.2654 -0.4413 2.0815 +20 H 2.8278 1.3028 -0.8025 +21 H 2.9511 -0.3625 -1.3800 + + +Energy: -383.515867 Convergence criteria Is converged +Maximum Force: 0.040319 0.002850 No +RMS Force: 0.019317 0.001900 No +Maximum Displacement: 0.041247 0.003150 No +RMS Displacement: 0.017143 0.002100 No + +---------------------------------------------------------------------- + Iteration: 36 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7649 -1.1530 0.2981 +1 C 1.2916 0.0386 -0.0292 +2 C -0.9424 1.6230 0.8559 +3 C 1.9713 -0.4237 1.2462 +4 C 2.2521 0.4369 -1.1274 +5 N 0.3038 -0.9142 -0.5223 +6 N -1.9816 -1.5057 -0.2631 +7 O -1.5991 1.6443 -0.4062 +8 H -2.1879 0.8770 -0.4097 +9 H 0.0237 -0.6920 -1.4716 +10 H -0.5876 -1.4633 1.3196 +11 H 0.6165 0.8712 0.3023 +12 H -2.6117 -2.1095 0.2388 +13 H -2.1006 -1.5260 -1.2645 +14 H -0.4078 2.5789 0.9917 +15 H -1.5925 1.3629 1.6955 +16 H 2.7481 0.2928 1.5151 +17 H 1.7131 0.7348 -2.0299 +18 H 2.4309 -1.4073 1.1409 +19 H 1.2654 -0.4419 2.0809 +20 H 2.8282 1.3027 -0.8025 +21 H 2.9512 -0.3628 -1.3802 + + +Energy: -383.517172 Convergence criteria Is converged +Maximum Force: 0.032624 0.002850 No +RMS Force: 0.012981 0.001900 No +Maximum Displacement: 0.008064 0.003150 No +RMS Displacement: 0.003863 0.002100 No + +---------------------------------------------------------------------- + Iteration: 37 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7648 -1.1519 0.3005 +1 C 1.2897 0.0386 -0.0292 +2 C -0.9489 1.6233 0.8533 +3 C 1.9715 -0.4240 1.2460 +4 C 2.2520 0.4371 -1.1271 +5 N 0.3045 -0.9153 -0.5224 +6 N -1.9838 -1.5035 -0.2633 +7 O -1.5979 1.6441 -0.4018 +8 H -2.1873 0.8775 -0.4100 +9 H 0.0239 -0.6918 -1.4711 +10 H -0.5877 -1.4633 1.3181 +11 H 0.6209 0.8729 0.3011 +12 H -2.6101 -2.1093 0.2388 +13 H -2.0991 -1.5263 -1.2636 +14 H -0.4088 2.5747 0.9913 +15 H -1.5920 1.3641 1.6944 +16 H 2.7483 0.2927 1.5150 +17 H 1.7132 0.7346 -2.0299 +18 H 2.4309 -1.4078 1.1407 +19 H 1.2654 -0.4425 2.0803 +20 H 2.8287 1.3027 -0.8024 +21 H 2.9512 -0.3631 -1.3804 + + +Energy: -383.517853 Convergence criteria Is converged +Maximum Force: 0.027408 0.002850 No +RMS Force: 0.011111 0.001900 No +Maximum Displacement: 0.006525 0.003150 No +RMS Displacement: 0.002596 0.002100 No + +---------------------------------------------------------------------- + Iteration: 38 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7653 -1.1506 0.3019 +1 C 1.2886 0.0386 -0.0291 +2 C -0.9544 1.6241 0.8515 +3 C 1.9717 -0.4242 1.2458 +4 C 2.2519 0.4372 -1.1268 +5 N 0.3053 -0.9166 -0.5225 +6 N -1.9853 -1.5008 -0.2629 +7 O -1.5974 1.6439 -0.3987 +8 H -2.1867 0.8779 -0.4104 +9 H 0.0240 -0.6916 -1.4705 +10 H -0.5877 -1.4637 1.3174 +11 H 0.6251 0.8747 0.2998 +12 H -2.6088 -2.1093 0.2389 +13 H -2.0977 -1.5267 -1.2631 +14 H -0.4097 2.5707 0.9909 +15 H -1.5921 1.3650 1.6939 +16 H 2.7485 0.2927 1.5149 +17 H 1.7132 0.7343 -2.0299 +18 H 2.4309 -1.4082 1.1405 +19 H 1.2655 -0.4431 2.0799 +20 H 2.8291 1.3026 -0.8023 +21 H 2.9510 -0.3632 -1.3804 + + +Energy: -383.518367 Convergence criteria Is converged +Maximum Force: 0.023878 0.002850 No +RMS Force: 0.010022 0.001900 No +Maximum Displacement: 0.005482 0.003150 No +RMS Displacement: 0.002222 0.002100 No + +---------------------------------------------------------------------- + Iteration: 39 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7659 -1.1491 0.3029 +1 C 1.2878 0.0386 -0.0291 +2 C -0.9591 1.6251 0.8504 +3 C 1.9718 -0.4244 1.2456 +4 C 2.2518 0.4372 -1.1266 +5 N 0.3060 -0.9178 -0.5226 +6 N -1.9868 -1.4980 -0.2624 +7 O -1.5972 1.6438 -0.3965 +8 H -2.1863 0.8780 -0.4108 +9 H 0.0241 -0.6914 -1.4700 +10 H -0.5876 -1.4642 1.3171 +11 H 0.6292 0.8764 0.2985 +12 H -2.6076 -2.1095 0.2389 +13 H -2.0963 -1.5273 -1.2628 +14 H -0.4103 2.5670 0.9905 +15 H -1.5925 1.3656 1.6936 +16 H 2.7487 0.2926 1.5147 +17 H 1.7133 0.7341 -2.0300 +18 H 2.4309 -1.4085 1.1403 +19 H 1.2655 -0.4437 2.0795 +20 H 2.8295 1.3026 -0.8023 +21 H 2.9508 -0.3634 -1.3805 + + +Energy: -383.518792 Convergence criteria Is converged +Maximum Force: 0.021394 0.002850 No +RMS Force: 0.009307 0.001900 No +Maximum Displacement: 0.004776 0.003150 No +RMS Displacement: 0.002004 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 40 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7687 -1.1528 0.2919 +1 C 1.2943 0.0388 -0.0296 +2 C -0.9343 1.6215 0.8587 +3 C 1.9708 -0.4234 1.2462 +4 C 2.2519 0.4365 -1.1275 +5 N 0.3040 -0.9130 -0.5219 +6 N -1.9755 -1.5051 -0.2588 +7 O -1.6012 1.6445 -0.4117 +8 H -2.1889 0.8766 -0.4097 +9 H 0.0232 -0.6920 -1.4722 +10 H -0.5873 -1.4629 1.3233 +11 H 0.6121 0.8698 0.3039 +12 H -2.6141 -2.1100 0.2389 +13 H -2.1024 -1.5258 -1.2673 +14 H -0.4070 2.5802 0.9918 +15 H -1.5931 1.3606 1.6970 +16 H 2.7479 0.2929 1.5152 +17 H 1.7132 0.7351 -2.0298 +18 H 2.4307 -1.4067 1.1409 +19 H 1.2655 -0.4414 2.0816 +20 H 2.8278 1.3027 -0.8025 +21 H 2.9510 -0.3625 -1.3799 + + +Energy: -383.515993 Convergence criteria Is converged +Maximum Force: 0.039655 0.002850 No +RMS Force: 0.018941 0.001900 No +Maximum Displacement: 0.024892 0.003150 No +RMS Displacement: 0.009820 0.002100 No + +---------------------------------------------------------------------- + Iteration: 41 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7648 -1.1517 0.2983 +1 C 1.2916 0.0387 -0.0293 +2 C -0.9422 1.6205 0.8553 +3 C 1.9712 -0.4236 1.2461 +4 C 2.2520 0.4369 -1.1273 +5 N 0.3040 -0.9141 -0.5223 +6 N -1.9816 -1.5046 -0.2627 +7 O -1.5993 1.6444 -0.4061 +8 H -2.1882 0.8773 -0.4100 +9 H 0.0236 -0.6918 -1.4716 +10 H -0.5879 -1.4621 1.3196 +11 H 0.6165 0.8715 0.3026 +12 H -2.6115 -2.1089 0.2387 +13 H -2.1005 -1.5258 -1.2640 +14 H -0.4080 2.5764 0.9915 +15 H -1.5921 1.3624 1.6953 +16 H 2.7481 0.2928 1.5151 +17 H 1.7132 0.7348 -2.0298 +18 H 2.4308 -1.4072 1.1408 +19 H 1.2655 -0.4419 2.0810 +20 H 2.8283 1.3027 -0.8025 +21 H 2.9511 -0.3628 -1.3801 + + +Energy: -383.517250 Convergence criteria Is converged +Maximum Force: 0.032181 0.002850 No +RMS Force: 0.012786 0.001900 No +Maximum Displacement: 0.007931 0.003150 No +RMS Displacement: 0.003788 0.002100 No + +---------------------------------------------------------------------- + Iteration: 42 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7647 -1.1506 0.3006 +1 C 1.2898 0.0387 -0.0292 +2 C -0.9486 1.6209 0.8527 +3 C 1.9714 -0.4239 1.2460 +4 C 2.2520 0.4371 -1.1271 +5 N 0.3047 -0.9152 -0.5223 +6 N -1.9837 -1.5023 -0.2629 +7 O -1.5982 1.6441 -0.4019 +8 H -2.1876 0.8777 -0.4104 +9 H 0.0238 -0.6917 -1.4710 +10 H -0.5880 -1.4621 1.3181 +11 H 0.6208 0.8732 0.3013 +12 H -2.6099 -2.1087 0.2387 +13 H -2.0989 -1.5262 -1.2632 +14 H -0.4089 2.5722 0.9911 +15 H -1.5917 1.3636 1.6943 +16 H 2.7483 0.2928 1.5150 +17 H 1.7132 0.7346 -2.0299 +18 H 2.4308 -1.4076 1.1407 +19 H 1.2655 -0.4425 2.0805 +20 H 2.8287 1.3026 -0.8025 +21 H 2.9511 -0.3631 -1.3803 + + +Energy: -383.517912 Convergence criteria Is converged +Maximum Force: 0.027105 0.002850 No +RMS Force: 0.010985 0.001900 No +Maximum Displacement: 0.006436 0.003150 No +RMS Displacement: 0.002557 0.002100 No + +---------------------------------------------------------------------- + Iteration: 43 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7653 -1.1493 0.3020 +1 C 1.2887 0.0387 -0.0292 +2 C -0.9540 1.6217 0.8510 +3 C 1.9716 -0.4241 1.2458 +4 C 2.2519 0.4372 -1.1268 +5 N 0.3054 -0.9164 -0.5224 +6 N -1.9853 -1.4997 -0.2625 +7 O -1.5977 1.6439 -0.3988 +8 H -2.1871 0.8781 -0.4108 +9 H 0.0240 -0.6915 -1.4705 +10 H -0.5879 -1.4625 1.3175 +11 H 0.6250 0.8749 0.3000 +12 H -2.6086 -2.1088 0.2388 +13 H -2.0975 -1.5266 -1.2628 +14 H -0.4097 2.5682 0.9907 +15 H -1.5918 1.3644 1.6937 +16 H 2.7485 0.2927 1.5149 +17 H 1.7132 0.7343 -2.0299 +18 H 2.4309 -1.4080 1.1405 +19 H 1.2656 -0.4431 2.0800 +20 H 2.8291 1.3026 -0.8024 +21 H 2.9510 -0.3633 -1.3804 + + +Energy: -383.518416 Convergence criteria Is converged +Maximum Force: 0.023667 0.002850 No +RMS Force: 0.009938 0.001900 No +Maximum Displacement: 0.005421 0.003150 No +RMS Displacement: 0.002197 0.002100 No + +---------------------------------------------------------------------- + Iteration: 44 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7659 -1.1478 0.3030 +1 C 1.2879 0.0388 -0.0292 +2 C -0.9588 1.6227 0.8500 +3 C 1.9718 -0.4243 1.2456 +4 C 2.2518 0.4372 -1.1266 +5 N 0.3061 -0.9176 -0.5225 +6 N -1.9867 -1.4969 -0.2620 +7 O -1.5976 1.6438 -0.3966 +8 H -2.1867 0.8782 -0.4112 +9 H 0.0241 -0.6913 -1.4700 +10 H -0.5879 -1.4630 1.3172 +11 H 0.6291 0.8766 0.2987 +12 H -2.6074 -2.1089 0.2389 +13 H -2.0961 -1.5271 -1.2624 +14 H -0.4103 2.5646 0.9902 +15 H -1.5923 1.3650 1.6935 +16 H 2.7487 0.2926 1.5147 +17 H 1.7133 0.7341 -2.0300 +18 H 2.4309 -1.4084 1.1403 +19 H 1.2656 -0.4437 2.0796 +20 H 2.8295 1.3026 -0.8023 +21 H 2.9508 -0.3634 -1.3804 + + +Energy: -383.518834 Convergence criteria Is converged +Maximum Force: 0.021246 0.002850 No +RMS Force: 0.009252 0.001900 No +Maximum Displacement: 0.004733 0.003150 No +RMS Displacement: 0.001988 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 45 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8041 -0.9717 0.3465 +1 C 1.3152 0.0372 -0.0379 +2 C -1.0378 1.5564 0.8627 +3 C 1.9866 -0.4310 1.2407 +4 C 2.2727 0.4280 -1.1370 +5 N 0.3174 -0.9239 -0.5137 +6 N -1.9823 -1.4443 -0.2465 +7 O -1.6463 1.6346 -0.3943 +8 H -2.2262 0.8629 -0.4543 +9 H 0.0261 -0.6798 -1.4569 +10 H -0.5862 -1.4650 1.3208 +11 H 0.7100 0.8862 0.2529 +12 H -2.5764 -2.0805 0.2586 +13 H -2.0576 -1.5162 -1.2518 +14 H -0.3992 2.4453 0.9941 +15 H -1.6931 1.3619 1.7128 +16 H 2.7605 0.2856 1.5174 +17 H 1.7229 0.7280 -2.0325 +18 H 2.4387 -1.4178 1.1355 +19 H 1.2683 -0.4515 2.0635 +20 H 2.8469 1.2946 -0.8092 +21 H 2.9638 -0.3752 -1.3927 + + +Energy: -383.524351 Convergence criteria Is converged +Maximum Force: 0.037514 0.002850 No +RMS Force: 0.019201 0.001900 No +Maximum Displacement: 0.176119 0.003150 No +RMS Displacement: 0.065994 0.002100 No + +---------------------------------------------------------------------- + Iteration: 46 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8003 -0.9746 0.3528 +1 C 1.3138 0.0341 -0.0393 +2 C -1.0562 1.5557 0.8570 +3 C 1.9874 -0.4314 1.2399 +4 C 2.2730 0.4280 -1.1365 +5 N 0.3158 -0.9248 -0.5101 +6 N -1.9883 -1.4305 -0.2445 +7 O -1.6473 1.6353 -0.3854 +8 H -2.2251 0.8637 -0.4563 +9 H 0.0269 -0.6790 -1.4549 +10 H -0.5882 -1.4618 1.3149 +11 H 0.7235 0.8960 0.2490 +12 H -2.5714 -2.0802 0.2589 +13 H -2.0515 -1.5179 -1.2492 +14 H -0.4017 2.4292 0.9929 +15 H -1.6951 1.3646 1.7109 +16 H 2.7615 0.2850 1.5171 +17 H 1.7234 0.7270 -2.0327 +18 H 2.4388 -1.4192 1.1346 +19 H 1.2686 -0.4540 2.0618 +20 H 2.8489 1.2942 -0.8093 +21 H 2.9636 -0.3760 -1.3932 + + +Energy: -383.526269 Convergence criteria Is converged +Maximum Force: 0.027138 0.002850 No +RMS Force: 0.014786 0.001900 No +Maximum Displacement: 0.018425 0.003150 No +RMS Displacement: 0.008274 0.002100 No + +---------------------------------------------------------------------- + Iteration: 47 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7966 -0.9800 0.3530 +1 C 1.3153 0.0324 -0.0400 +2 C -1.0560 1.5522 0.8572 +3 C 1.9876 -0.4315 1.2397 +4 C 2.2737 0.4274 -1.1371 +5 N 0.3127 -0.9217 -0.5073 +6 N -1.9895 -1.4256 -0.2432 +7 O -1.6505 1.6365 -0.3869 +8 H -2.2257 0.8636 -0.4572 +9 H 0.0272 -0.6790 -1.4540 +10 H -0.5897 -1.4585 1.3127 +11 H 0.7240 0.8997 0.2492 +12 H -2.5702 -2.0793 0.2587 +13 H -2.0499 -1.5180 -1.2477 +14 H -0.4021 2.4251 0.9931 +15 H -1.6971 1.3649 1.7109 +16 H 2.7619 0.2848 1.5171 +17 H 1.7238 0.7268 -2.0329 +18 H 2.4389 -1.4193 1.1343 +19 H 1.2688 -0.4545 2.0616 +20 H 2.8495 1.2939 -0.8095 +21 H 2.9638 -0.3762 -1.3936 + + +Energy: -383.527142 Convergence criteria Is converged +Maximum Force: 0.023137 0.002850 No +RMS Force: 0.012411 0.001900 No +Maximum Displacement: 0.005428 0.003150 No +RMS Displacement: 0.002957 0.002100 No + +---------------------------------------------------------------------- + Iteration: 48 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7943 -0.9841 0.3524 +1 C 1.3160 0.0319 -0.0401 +2 C -1.0560 1.5484 0.8571 +3 C 1.9880 -0.4316 1.2395 +4 C 2.2743 0.4268 -1.1376 +5 N 0.3107 -0.9189 -0.5055 +6 N -1.9906 -1.4210 -0.2418 +7 O -1.6533 1.6376 -0.3877 +8 H -2.2264 0.8634 -0.4581 +9 H 0.0273 -0.6790 -1.4530 +10 H -0.5908 -1.4560 1.3118 +11 H 0.7249 0.9024 0.2491 +12 H -2.5689 -2.0784 0.2585 +13 H -2.0483 -1.5182 -1.2462 +14 H -0.4024 2.4212 0.9934 +15 H -1.6991 1.3653 1.7108 +16 H 2.7623 0.2845 1.5172 +17 H 1.7242 0.7265 -2.0330 +18 H 2.4391 -1.4194 1.1341 +19 H 1.2690 -0.4550 2.0613 +20 H 2.8500 1.2935 -0.8097 +21 H 2.9643 -0.3765 -1.3940 + + +Energy: -383.527784 Convergence criteria Is converged +Maximum Force: 0.021918 0.002850 No +RMS Force: 0.011235 0.001900 No +Maximum Displacement: 0.004627 0.003150 No +RMS Displacement: 0.002482 0.002100 No + +---------------------------------------------------------------------- + Iteration: 49 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7928 -0.9872 0.3516 +1 C 1.3165 0.0320 -0.0400 +2 C -1.0562 1.5446 0.8568 +3 C 1.9883 -0.4318 1.2394 +4 C 2.2749 0.4262 -1.1381 +5 N 0.3093 -0.9164 -0.5042 +6 N -1.9917 -1.4166 -0.2406 +7 O -1.6559 1.6386 -0.3883 +8 H -2.2271 0.8632 -0.4591 +9 H 0.0273 -0.6789 -1.4520 +10 H -0.5917 -1.4538 1.3116 +11 H 0.7260 0.9047 0.2490 +12 H -2.5676 -2.0774 0.2583 +13 H -2.0466 -1.5183 -1.2448 +14 H -0.4027 2.4174 0.9936 +15 H -1.7011 1.3657 1.7106 +16 H 2.7626 0.2842 1.5172 +17 H 1.7246 0.7263 -2.0332 +18 H 2.4393 -1.4196 1.1339 +19 H 1.2692 -0.4554 2.0611 +20 H 2.8505 1.2930 -0.8099 +21 H 2.9648 -0.3768 -1.3945 + + +Energy: -383.528321 Convergence criteria Is converged +Maximum Force: 0.020862 0.002850 No +RMS Force: 0.010541 0.001900 No +Maximum Displacement: 0.004384 0.003150 No +RMS Displacement: 0.002247 0.002100 No + +---------------------------------------------------------------------- + Iteration: 50 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7746 -1.1017 0.3252 +1 C 1.3002 0.0395 -0.0321 +2 C -1.0130 1.5871 0.8459 +3 C 1.9809 -0.4261 1.2443 +4 C 2.2625 0.4315 -1.1314 +5 N 0.3051 -0.9121 -0.5128 +6 N -2.0051 -1.4330 -0.2455 +7 O -1.6351 1.6409 -0.3895 +8 H -2.2135 0.8688 -0.4388 +9 H 0.0258 -0.6842 -1.4616 +10 H -0.5967 -1.4489 1.3216 +11 H 0.6895 0.9117 0.2760 +12 H -2.5879 -2.0930 0.2466 +13 H -2.0669 -1.5254 -1.2503 +14 H -0.3971 2.4778 0.9944 +15 H -1.6450 1.3495 1.6916 +16 H 2.7600 0.2874 1.5185 +17 H 1.7229 0.7296 -2.0341 +18 H 2.4360 -1.4121 1.1356 +19 H 1.2696 -0.4515 2.0733 +20 H 2.8443 1.2960 -0.8096 +21 H 2.9580 -0.3682 -1.3889 + + +Energy: -383.524522 Convergence criteria Is converged +Maximum Force: 0.016119 0.002850 No +RMS Force: 0.008304 0.001900 No +Maximum Displacement: 0.114540 0.003150 No +RMS Displacement: 0.038073 0.002100 No + +---------------------------------------------------------------------- + Iteration: 51 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7752 -1.0985 0.3236 +1 C 1.3000 0.0408 -0.0317 +2 C -1.0152 1.5859 0.8470 +3 C 1.9812 -0.4264 1.2440 +4 C 2.2630 0.4312 -1.1318 +5 N 0.3058 -0.9125 -0.5128 +6 N -2.0062 -1.4306 -0.2453 +7 O -1.6361 1.6414 -0.3903 +8 H -2.2137 0.8684 -0.4392 +9 H 0.0257 -0.6841 -1.4608 +10 H -0.5963 -1.4500 1.3234 +11 H 0.6922 0.9116 0.2748 +12 H -2.5868 -2.0926 0.2462 +13 H -2.0656 -1.5260 -1.2491 +14 H -0.3974 2.4758 0.9941 +15 H -1.6465 1.3497 1.6923 +16 H 2.7600 0.2872 1.5184 +17 H 1.7229 0.7293 -2.0341 +18 H 2.4360 -1.4123 1.1354 +19 H 1.2698 -0.4519 2.0730 +20 H 2.8445 1.2958 -0.8095 +21 H 2.9581 -0.3687 -1.3890 + + +Energy: -383.524797 Convergence criteria Is converged +Maximum Force: 0.013563 0.002850 No +RMS Force: 0.007135 0.001900 No +Maximum Displacement: 0.003224 0.003150 No +RMS Displacement: 0.001661 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 52 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7757 -1.0958 0.3237 +1 C 1.3002 0.0415 -0.0316 +2 C -1.0172 1.5849 0.8475 +3 C 1.9814 -0.4266 1.2437 +4 C 2.2634 0.4310 -1.1321 +5 N 0.3064 -0.9128 -0.5128 +6 N -2.0072 -1.4281 -0.2451 +7 O -1.6372 1.6417 -0.3908 +8 H -2.2140 0.8681 -0.4397 +9 H 0.0255 -0.6839 -1.4602 +10 H -0.5961 -1.4506 1.3240 +11 H 0.6946 0.9119 0.2738 +12 H -2.5857 -2.0923 0.2459 +13 H -2.0643 -1.5266 -1.2483 +14 H -0.3978 2.4737 0.9938 +15 H -1.6482 1.3499 1.6931 +16 H 2.7600 0.2870 1.5182 +17 H 1.7230 0.7291 -2.0340 +18 H 2.4360 -1.4125 1.1351 +19 H 1.2699 -0.4523 2.0726 +20 H 2.8448 1.2956 -0.8095 +21 H 2.9582 -0.3693 -1.3891 + + +Energy: -383.525015 Convergence criteria Is converged +Maximum Force: 0.012615 0.002850 No +RMS Force: 0.006833 0.001900 No +Maximum Displacement: 0.002713 0.003150 Yes +RMS Displacement: 0.001427 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 53 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7761 -1.0932 0.3242 +1 C 1.3006 0.0419 -0.0316 +2 C -1.0192 1.5839 0.8479 +3 C 1.9815 -0.4268 1.2435 +4 C 2.2638 0.4308 -1.1323 +5 N 0.3069 -0.9131 -0.5127 +6 N -2.0081 -1.4256 -0.2447 +7 O -1.6382 1.6420 -0.3911 +8 H -2.2143 0.8677 -0.4402 +9 H 0.0254 -0.6837 -1.4597 +10 H -0.5960 -1.4511 1.3243 +11 H 0.6968 0.9125 0.2729 +12 H -2.5846 -2.0919 0.2457 +13 H -2.0631 -1.5272 -1.2476 +14 H -0.3982 2.4716 0.9936 +15 H -1.6500 1.3500 1.6939 +16 H 2.7601 0.2868 1.5182 +17 H 1.7230 0.7289 -2.0340 +18 H 2.4361 -1.4127 1.1347 +19 H 1.2701 -0.4528 2.0723 +20 H 2.8451 1.2953 -0.8095 +21 H 2.9583 -0.3698 -1.3892 + + +Energy: -383.525218 Convergence criteria Is converged +Maximum Force: 0.012586 0.002850 No +RMS Force: 0.006699 0.001900 No +Maximum Displacement: 0.002523 0.003150 Yes +RMS Displacement: 0.001367 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 54 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7765 -1.0908 0.3249 +1 C 1.3012 0.0420 -0.0317 +2 C -1.0211 1.5829 0.8481 +3 C 1.9818 -0.4269 1.2433 +4 C 2.2643 0.4306 -1.1325 +5 N 0.3073 -0.9132 -0.5125 +6 N -2.0089 -1.4231 -0.2443 +7 O -1.6392 1.6422 -0.3912 +8 H -2.2146 0.8674 -0.4408 +9 H 0.0253 -0.6835 -1.4592 +10 H -0.5959 -1.4515 1.3243 +11 H 0.6988 0.9131 0.2719 +12 H -2.5836 -2.0915 0.2455 +13 H -2.0619 -1.5277 -1.2470 +14 H -0.3985 2.4695 0.9934 +15 H -1.6518 1.3502 1.6947 +16 H 2.7602 0.2866 1.5181 +17 H 1.7231 0.7287 -2.0340 +18 H 2.4361 -1.4129 1.1344 +19 H 1.2702 -0.4532 2.0720 +20 H 2.8454 1.2951 -0.8096 +21 H 2.9583 -0.3703 -1.3893 + + +Energy: -383.525414 Convergence criteria Is converged +Maximum Force: 0.012501 0.002850 No +RMS Force: 0.006612 0.001900 No +Maximum Displacement: 0.002517 0.003150 Yes +RMS Displacement: 0.001340 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 55 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7810 -1.1018 0.3387 +1 C 1.3020 0.0415 -0.0332 +2 C -1.0950 1.6783 0.8633 +3 C 1.9885 -0.4335 1.2397 +4 C 2.2707 0.4244 -1.1349 +5 N 0.3201 -0.9371 -0.5170 +6 N -2.0274 -1.4141 -0.2452 +7 O -1.6494 1.6528 -0.3770 +8 H -2.1992 0.8548 -0.4308 +9 H 0.0241 -0.6829 -1.4544 +10 H -0.5921 -1.5178 1.3233 +11 H 0.7643 0.9396 0.2432 +12 H -2.5784 -2.1096 0.2373 +13 H -2.0470 -1.5504 -1.2458 +14 H -0.4093 2.5145 0.9993 +15 H -1.6989 1.3776 1.7062 +16 H 2.7674 0.2783 1.5185 +17 H 1.7300 0.7236 -2.0359 +18 H 2.4408 -1.4204 1.1292 +19 H 1.2725 -0.4652 2.0627 +20 H 2.8546 1.2869 -0.8125 +21 H 2.9626 -0.3760 -1.3961 + + +Energy: -383.526031 Convergence criteria Is converged +Maximum Force: 0.017701 0.002850 No +RMS Force: 0.009860 0.001900 No +Maximum Displacement: 0.095443 0.003150 No +RMS Displacement: 0.039832 0.002100 No + +---------------------------------------------------------------------- + Iteration: 56 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7808 -1.0979 0.3396 +1 C 1.3065 0.0398 -0.0346 +2 C -1.0973 1.6762 0.8665 +3 C 1.9887 -0.4336 1.2390 +4 C 2.2721 0.4234 -1.1357 +5 N 0.3187 -0.9357 -0.5143 +6 N -2.0280 -1.4070 -0.2433 +7 O -1.6536 1.6528 -0.3801 +8 H -2.1996 0.8545 -0.4319 +9 H 0.0238 -0.6824 -1.4530 +10 H -0.5923 -1.5183 1.3220 +11 H 0.7664 0.9425 0.2420 +12 H -2.5759 -2.1084 0.2365 +13 H -2.0438 -1.5522 -1.2445 +14 H -0.4113 2.5093 0.9987 +15 H -1.7032 1.3781 1.7081 +16 H 2.7675 0.2778 1.5183 +17 H 1.7301 0.7232 -2.0360 +18 H 2.4408 -1.4208 1.1280 +19 H 1.2730 -0.4663 2.0622 +20 H 2.8555 1.2863 -0.8126 +21 H 2.9628 -0.3777 -1.3964 + + +Energy: -383.526528 Convergence criteria Is converged +Maximum Force: 0.011367 0.002850 No +RMS Force: 0.006805 0.001900 No +Maximum Displacement: 0.007160 0.003150 No +RMS Displacement: 0.003461 0.002100 No + +---------------------------------------------------------------------- + Iteration: 57 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7802 -1.0982 0.3398 +1 C 1.3084 0.0390 -0.0352 +2 C -1.0971 1.6753 0.8675 +3 C 1.9889 -0.4337 1.2388 +4 C 2.2729 0.4227 -1.1363 +5 N 0.3171 -0.9337 -0.5127 +6 N -2.0277 -1.4047 -0.2427 +7 O -1.6550 1.6531 -0.3813 +8 H -2.1999 0.8542 -0.4321 +9 H 0.0236 -0.6824 -1.4523 +10 H -0.5926 -1.5180 1.3207 +11 H 0.7654 0.9434 0.2421 +12 H -2.5750 -2.1076 0.2360 +13 H -2.0426 -1.5529 -1.2438 +14 H -0.4124 2.5083 0.9987 +15 H -1.7045 1.3783 1.7087 +16 H 2.7676 0.2776 1.5184 +17 H 1.7302 0.7230 -2.0360 +18 H 2.4407 -1.4208 1.1274 +19 H 1.2731 -0.4667 2.0622 +20 H 2.8559 1.2861 -0.8126 +21 H 2.9630 -0.3784 -1.3965 + + +Energy: -383.526712 Convergence criteria Is converged +Maximum Force: 0.010487 0.002850 No +RMS Force: 0.005673 0.001900 No +Maximum Displacement: 0.002273 0.003150 Yes +RMS Displacement: 0.001361 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 58 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7798 -1.0983 0.3399 +1 C 1.3096 0.0389 -0.0354 +2 C -1.0972 1.6741 0.8678 +3 C 1.9891 -0.4339 1.2386 +4 C 2.2737 0.4221 -1.1369 +5 N 0.3159 -0.9318 -0.5115 +6 N -2.0275 -1.4026 -0.2423 +7 O -1.6561 1.6533 -0.3819 +8 H -2.2003 0.8539 -0.4324 +9 H 0.0235 -0.6824 -1.4515 +10 H -0.5929 -1.5179 1.3198 +11 H 0.7648 0.9437 0.2421 +12 H -2.5740 -2.1068 0.2356 +13 H -2.0414 -1.5535 -1.2431 +14 H -0.4133 2.5075 0.9988 +15 H -1.7057 1.3786 1.7092 +16 H 2.7677 0.2774 1.5184 +17 H 1.7302 0.7228 -2.0361 +18 H 2.4407 -1.4209 1.1269 +19 H 1.2733 -0.4670 2.0621 +20 H 2.8562 1.2858 -0.8127 +21 H 2.9633 -0.3792 -1.3967 + + +Energy: -383.526846 Convergence criteria Is converged +Maximum Force: 0.009961 0.002850 No +RMS Force: 0.005194 0.001900 No +Maximum Displacement: 0.002097 0.003150 Yes +RMS Displacement: 0.001135 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 59 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7796 -1.0982 0.3400 +1 C 1.3104 0.0390 -0.0355 +2 C -1.0975 1.6728 0.8679 +3 C 1.9894 -0.4340 1.2385 +4 C 2.2744 0.4216 -1.1375 +5 N 0.3151 -0.9301 -0.5106 +6 N -2.0275 -1.4006 -0.2420 +7 O -1.6571 1.6535 -0.3822 +8 H -2.2007 0.8536 -0.4327 +9 H 0.0233 -0.6824 -1.4508 +10 H -0.5930 -1.5179 1.3191 +11 H 0.7645 0.9439 0.2420 +12 H -2.5731 -2.1059 0.2352 +13 H -2.0402 -1.5541 -1.2424 +14 H -0.4142 2.5067 0.9989 +15 H -1.7069 1.3789 1.7096 +16 H 2.7678 0.2772 1.5184 +17 H 1.7303 0.7226 -2.0361 +18 H 2.4408 -1.4210 1.1264 +19 H 1.2735 -0.4673 2.0620 +20 H 2.8566 1.2854 -0.8129 +21 H 2.9636 -0.3801 -1.3970 + + +Energy: -383.526962 Convergence criteria Is converged +Maximum Force: 0.009599 0.002850 No +RMS Force: 0.004923 0.001900 No +Maximum Displacement: 0.001992 0.003150 Yes +RMS Displacement: 0.001039 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 60 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7650 -1.1810 0.3224 +1 C 1.3017 0.0404 -0.0323 +2 C -1.0773 1.7319 0.8693 +3 C 1.9842 -0.4327 1.2395 +4 C 2.2678 0.4230 -1.1343 +5 N 0.3126 -0.9310 -0.5149 +6 N -2.0331 -1.4204 -0.2489 +7 O -1.6384 1.6600 -0.3833 +8 H -2.1782 0.8565 -0.4089 +9 H 0.0209 -0.6876 -1.4547 +10 H -0.5921 -1.5382 1.3172 +11 H 0.7399 0.9451 0.2568 +12 H -2.5853 -2.1229 0.2216 +13 H -2.0525 -1.5681 -1.2466 +14 H -0.4252 2.5782 0.9983 +15 H -1.6732 1.3866 1.7058 +16 H 2.7640 0.2780 1.5173 +17 H 1.7275 0.7238 -2.0355 +18 H 2.4381 -1.4183 1.1255 +19 H 1.2734 -0.4675 2.0677 +20 H 2.8513 1.2862 -0.8105 +21 H 2.9587 -0.3784 -1.3929 + + +Energy: -383.525072 Convergence criteria Is converged +Maximum Force: 0.020732 0.002850 No +RMS Force: 0.008400 0.001900 No +Maximum Displacement: 0.082787 0.003150 No +RMS Displacement: 0.031833 0.002100 No + +---------------------------------------------------------------------- + Iteration: 61 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7659 -1.1784 0.3218 +1 C 1.3024 0.0423 -0.0319 +2 C -1.0821 1.7264 0.8690 +3 C 1.9851 -0.4333 1.2393 +4 C 2.2697 0.4217 -1.1357 +5 N 0.3115 -0.9268 -0.5130 +6 N -2.0323 -1.4138 -0.2471 +7 O -1.6400 1.6609 -0.3828 +8 H -2.1792 0.8553 -0.4096 +9 H 0.0202 -0.6875 -1.4527 +10 H -0.5919 -1.5395 1.3168 +11 H 0.7405 0.9443 0.2558 +12 H -2.5828 -2.1207 0.2206 +13 H -2.0488 -1.5702 -1.2457 +14 H -0.4269 2.5777 0.9984 +15 H -1.6758 1.3879 1.7066 +16 H 2.7643 0.2775 1.5174 +17 H 1.7278 0.7232 -2.0356 +18 H 2.4382 -1.4187 1.1239 +19 H 1.2739 -0.4686 2.0672 +20 H 2.8524 1.2851 -0.8109 +21 H 2.9596 -0.3811 -1.3936 + + +Energy: -383.525419 Convergence criteria Is converged +Maximum Force: 0.011647 0.002850 No +RMS Force: 0.005587 0.001900 No +Maximum Displacement: 0.006648 0.003150 No +RMS Displacement: 0.003164 0.002100 No + +---------------------------------------------------------------------- + Iteration: 62 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7666 -1.1761 0.3221 +1 C 1.3018 0.0434 -0.0315 +2 C -1.0843 1.7254 0.8687 +3 C 1.9852 -0.4334 1.2392 +4 C 2.2698 0.4216 -1.1357 +5 N 0.3123 -0.9267 -0.5133 +6 N -2.0325 -1.4121 -0.2470 +7 O -1.6402 1.6606 -0.3819 +8 H -2.1792 0.8552 -0.4098 +9 H 0.0199 -0.6873 -1.4525 +10 H -0.5915 -1.5407 1.3176 +11 H 0.7417 0.9435 0.2551 +12 H -2.5822 -2.1201 0.2206 +13 H -2.0477 -1.5709 -1.2458 +14 H -0.4274 2.5776 0.9983 +15 H -1.6762 1.3883 1.7069 +16 H 2.7644 0.2774 1.5174 +17 H 1.7279 0.7229 -2.0356 +18 H 2.4382 -1.4189 1.1234 +19 H 1.2740 -0.4689 2.0670 +20 H 2.8528 1.2848 -0.8111 +21 H 2.9597 -0.3818 -1.3936 + + +Energy: -383.525542 Convergence criteria Is converged +Maximum Force: 0.010974 0.002850 No +RMS Force: 0.004681 0.001900 No +Maximum Displacement: 0.002329 0.003150 Yes +RMS Displacement: 0.001117 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 63 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7670 -1.1739 0.3228 +1 C 1.3016 0.0439 -0.0313 +2 C -1.0858 1.7250 0.8686 +3 C 1.9854 -0.4335 1.2392 +4 C 2.2699 0.4215 -1.1356 +5 N 0.3128 -0.9267 -0.5134 +6 N -2.0328 -1.4106 -0.2471 +7 O -1.6405 1.6602 -0.3814 +8 H -2.1793 0.8550 -0.4100 +9 H 0.0197 -0.6870 -1.4524 +10 H -0.5911 -1.5417 1.3179 +11 H 0.7427 0.9432 0.2546 +12 H -2.5816 -2.1196 0.2205 +13 H -2.0466 -1.5715 -1.2458 +14 H -0.4283 2.5773 0.9982 +15 H -1.6769 1.3885 1.7073 +16 H 2.7645 0.2773 1.5174 +17 H 1.7280 0.7227 -2.0357 +18 H 2.4382 -1.4191 1.1228 +19 H 1.2742 -0.4693 2.0668 +20 H 2.8532 1.2845 -0.8112 +21 H 2.9597 -0.3825 -1.3937 + + +Energy: -383.525635 Convergence criteria Is converged +Maximum Force: 0.010491 0.002850 No +RMS Force: 0.004393 0.001900 No +Maximum Displacement: 0.002195 0.003150 Yes +RMS Displacement: 0.000936 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 64 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7672 -1.1718 0.3236 +1 C 1.3017 0.0442 -0.0313 +2 C -1.0871 1.7247 0.8687 +3 C 1.9855 -0.4335 1.2391 +4 C 2.2700 0.4213 -1.1356 +5 N 0.3131 -0.9267 -0.5134 +6 N -2.0331 -1.4091 -0.2472 +7 O -1.6409 1.6600 -0.3810 +8 H -2.1795 0.8547 -0.4103 +9 H 0.0194 -0.6868 -1.4523 +10 H -0.5908 -1.5427 1.3180 +11 H 0.7434 0.9432 0.2542 +12 H -2.5809 -2.1189 0.2204 +13 H -2.0456 -1.5722 -1.2458 +14 H -0.4291 2.5768 0.9981 +15 H -1.6776 1.3887 1.7077 +16 H 2.7647 0.2772 1.5175 +17 H 1.7281 0.7224 -2.0357 +18 H 2.4383 -1.4193 1.1223 +19 H 1.2743 -0.4696 2.0667 +20 H 2.8536 1.2841 -0.8114 +21 H 2.9596 -0.3831 -1.3937 + + +Energy: -383.525718 Convergence criteria Is converged +Maximum Force: 0.010096 0.002850 No +RMS Force: 0.004253 0.001900 No +Maximum Displacement: 0.002098 0.003150 Yes +RMS Displacement: 0.000879 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 65 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7630 -1.2057 0.3265 +1 C 1.3039 0.0433 -0.0326 +2 C -1.1302 1.8100 0.8837 +3 C 1.9880 -0.4385 1.2355 +4 C 2.2747 0.4146 -1.1381 +5 N 0.3174 -0.9360 -0.5131 +6 N -2.0417 -1.4046 -0.2501 +7 O -1.6413 1.6712 -0.3742 +8 H -2.1555 0.8469 -0.3907 +9 H 0.0152 -0.6885 -1.4471 +10 H -0.5857 -1.6041 1.3097 +11 H 0.7691 0.9567 0.2413 +12 H -2.5776 -2.1340 0.2052 +13 H -2.0340 -1.6002 -1.2455 +14 H -0.4544 2.6445 1.0000 +15 H -1.6973 1.4197 1.7201 +16 H 2.7667 0.2711 1.5165 +17 H 1.7306 0.7180 -2.0361 +18 H 2.4395 -1.4243 1.1140 +19 H 1.2765 -0.4803 2.0618 +20 H 2.8585 1.2768 -0.8120 +21 H 2.9605 -0.3930 -1.3962 + + +Energy: -383.526046 Convergence criteria Is converged +Maximum Force: 0.008932 0.002850 No +RMS Force: 0.004586 0.001900 No +Maximum Displacement: 0.085317 0.003150 No +RMS Displacement: 0.034094 0.002100 No + +---------------------------------------------------------------------- + Iteration: 66 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7631 -1.2039 0.3260 +1 C 1.3042 0.0433 -0.0326 +2 C -1.1320 1.8086 0.8839 +3 C 1.9881 -0.4386 1.2355 +4 C 2.2747 0.4142 -1.1380 +5 N 0.3168 -0.9355 -0.5125 +6 N -2.0409 -1.4041 -0.2503 +7 O -1.6416 1.6706 -0.3737 +8 H -2.1554 0.8471 -0.3908 +9 H 0.0150 -0.6883 -1.4470 +10 H -0.5854 -1.6050 1.3098 +11 H 0.7687 0.9566 0.2413 +12 H -2.5771 -2.1329 0.2054 +13 H -2.0329 -1.6003 -1.2454 +14 H -0.4553 2.6447 1.0000 +15 H -1.6970 1.4205 1.7197 +16 H 2.7669 0.2710 1.5166 +17 H 1.7308 0.7178 -2.0362 +18 H 2.4396 -1.4244 1.1134 +19 H 1.2766 -0.4806 2.0618 +20 H 2.8590 1.2764 -0.8123 +21 H 2.9604 -0.3935 -1.3962 + + +Energy: -383.526127 Convergence criteria Is converged +Maximum Force: 0.007852 0.002850 No +RMS Force: 0.003752 0.001900 No +Maximum Displacement: 0.001786 0.003150 Yes +RMS Displacement: 0.000917 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 67 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7633 -1.2023 0.3263 +1 C 1.3044 0.0433 -0.0325 +2 C -1.1329 1.8078 0.8840 +3 C 1.9883 -0.4386 1.2355 +4 C 2.2748 0.4139 -1.1380 +5 N 0.3165 -0.9349 -0.5122 +6 N -2.0403 -1.4036 -0.2506 +7 O -1.6420 1.6702 -0.3734 +8 H -2.1555 0.8470 -0.3909 +9 H 0.0148 -0.6881 -1.4468 +10 H -0.5852 -1.6058 1.3095 +11 H 0.7684 0.9565 0.2413 +12 H -2.5767 -2.1318 0.2056 +13 H -2.0319 -1.6005 -1.2453 +14 H -0.4564 2.6445 1.0001 +15 H -1.6971 1.4210 1.7197 +16 H 2.7671 0.2709 1.5168 +17 H 1.7310 0.7175 -2.0363 +18 H 2.4396 -1.4244 1.1128 +19 H 1.2767 -0.4809 2.0617 +20 H 2.8594 1.2760 -0.8126 +21 H 2.9602 -0.3940 -1.3962 + + +Energy: -383.526187 Convergence criteria Is converged +Maximum Force: 0.007501 0.002850 No +RMS Force: 0.003580 0.001900 No +Maximum Displacement: 0.001570 0.003150 Yes +RMS Displacement: 0.000750 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 68 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7634 -1.2008 0.3267 +1 C 1.3045 0.0434 -0.0324 +2 C -1.1336 1.8073 0.8840 +3 C 1.9884 -0.4387 1.2354 +4 C 2.2749 0.4136 -1.1380 +5 N 0.3162 -0.9343 -0.5120 +6 N -2.0398 -1.4031 -0.2508 +7 O -1.6423 1.6699 -0.3732 +8 H -2.1556 0.8468 -0.3910 +9 H 0.0145 -0.6880 -1.4467 +10 H -0.5850 -1.6065 1.3092 +11 H 0.7681 0.9564 0.2413 +12 H -2.5763 -2.1307 0.2058 +13 H -2.0308 -1.6007 -1.2453 +14 H -0.4576 2.6443 1.0001 +15 H -1.6973 1.4215 1.7199 +16 H 2.7673 0.2708 1.5169 +17 H 1.7312 0.7172 -2.0364 +18 H 2.4397 -1.4245 1.1122 +19 H 1.2768 -0.4812 2.0617 +20 H 2.8599 1.2756 -0.8129 +21 H 2.9601 -0.3945 -1.3962 + + +Energy: -383.526243 Convergence criteria Is converged +Maximum Force: 0.007329 0.002850 No +RMS Force: 0.003502 0.001900 No +Maximum Displacement: 0.001500 0.003150 Yes +RMS Displacement: 0.000716 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 69 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7635 -1.1994 0.3272 +1 C 1.3046 0.0435 -0.0324 +2 C -1.1341 1.8068 0.8840 +3 C 1.9885 -0.4387 1.2354 +4 C 2.2750 0.4133 -1.1381 +5 N 0.3159 -0.9338 -0.5117 +6 N -2.0392 -1.4026 -0.2510 +7 O -1.6427 1.6696 -0.3730 +8 H -2.1558 0.8465 -0.3911 +9 H 0.0143 -0.6878 -1.4465 +10 H -0.5848 -1.6072 1.3088 +11 H 0.7679 0.9563 0.2413 +12 H -2.5759 -2.1296 0.2061 +13 H -2.0297 -1.6009 -1.2453 +14 H -0.4587 2.6441 1.0001 +15 H -1.6976 1.4218 1.7202 +16 H 2.7675 0.2706 1.5170 +17 H 1.7314 0.7169 -2.0365 +18 H 2.4397 -1.4246 1.1117 +19 H 1.2769 -0.4815 2.0616 +20 H 2.8604 1.2751 -0.8131 +21 H 2.9600 -0.3950 -1.3962 + + +Energy: -383.526296 Convergence criteria Is converged +Maximum Force: 0.007204 0.002850 No +RMS Force: 0.003446 0.001900 No +Maximum Displacement: 0.001466 0.003150 Yes +RMS Displacement: 0.000700 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 70 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7617 -1.2135 0.3263 +1 C 1.3039 0.0427 -0.0325 +2 C -1.1400 1.8342 0.8885 +3 C 1.9884 -0.4400 1.2346 +4 C 2.2752 0.4122 -1.1383 +5 N 0.3167 -0.9364 -0.5124 +6 N -2.0389 -1.4095 -0.2537 +7 O -1.6384 1.6726 -0.3715 +8 H -2.1468 0.8452 -0.3831 +9 H 0.0133 -0.6890 -1.4460 +10 H -0.5822 -1.6251 1.3052 +11 H 0.7680 0.9555 0.2400 +12 H -2.5772 -2.1355 0.2019 +13 H -2.0299 -1.6080 -1.2473 +14 H -0.4666 2.6723 1.0005 +15 H -1.6980 1.4324 1.7238 +16 H 2.7669 0.2696 1.5163 +17 H 1.7310 0.7163 -2.0361 +18 H 2.4396 -1.4257 1.1101 +19 H 1.2768 -0.4834 2.0607 +20 H 2.8601 1.2740 -0.8125 +21 H 2.9597 -0.3971 -1.3962 + + +Energy: -383.526178 Convergence criteria Is converged +Maximum Force: 0.007773 0.002850 No +RMS Force: 0.004007 0.001900 No +Maximum Displacement: 0.028230 0.003150 No +RMS Displacement: 0.011099 0.002100 No + +---------------------------------------------------------------------- + Iteration: 71 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7617 -1.2120 0.3262 +1 C 1.3040 0.0427 -0.0325 +2 C -1.1413 1.8331 0.8883 +3 C 1.9885 -0.4401 1.2346 +4 C 2.2752 0.4118 -1.1383 +5 N 0.3163 -0.9360 -0.5120 +6 N -2.0382 -1.4088 -0.2536 +7 O -1.6387 1.6723 -0.3709 +8 H -2.1467 0.8453 -0.3831 +9 H 0.0130 -0.6888 -1.4459 +10 H -0.5820 -1.6259 1.3050 +11 H 0.7677 0.9555 0.2401 +12 H -2.5770 -2.1345 0.2022 +13 H -2.0288 -1.6083 -1.2475 +14 H -0.4676 2.6723 1.0005 +15 H -1.6978 1.4331 1.7237 +16 H 2.7671 0.2695 1.5164 +17 H 1.7313 0.7160 -2.0362 +18 H 2.4397 -1.4258 1.1096 +19 H 1.2769 -0.4837 2.0607 +20 H 2.8606 1.2735 -0.8128 +21 H 2.9595 -0.3975 -1.3961 + + +Energy: -383.526243 Convergence criteria Is converged +Maximum Force: 0.007052 0.002850 No +RMS Force: 0.003532 0.001900 No +Maximum Displacement: 0.001555 0.003150 Yes +RMS Displacement: 0.000801 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 72 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7618 -1.2106 0.3265 +1 C 1.3040 0.0427 -0.0324 +2 C -1.1421 1.8324 0.8882 +3 C 1.9886 -0.4401 1.2346 +4 C 2.2752 0.4116 -1.1382 +5 N 0.3160 -0.9356 -0.5119 +6 N -2.0377 -1.4081 -0.2537 +7 O -1.6390 1.6720 -0.3706 +8 H -2.1468 0.8451 -0.3831 +9 H 0.0128 -0.6886 -1.4457 +10 H -0.5818 -1.6267 1.3047 +11 H 0.7674 0.9556 0.2401 +12 H -2.5767 -2.1336 0.2026 +13 H -2.0277 -1.6085 -1.2476 +14 H -0.4688 2.6720 1.0005 +15 H -1.6979 1.4336 1.7237 +16 H 2.7673 0.2694 1.5166 +17 H 1.7315 0.7157 -2.0363 +18 H 2.4398 -1.4258 1.1091 +19 H 1.2770 -0.4840 2.0607 +20 H 2.8610 1.2731 -0.8131 +21 H 2.9593 -0.3980 -1.3961 + + +Energy: -383.526296 Convergence criteria Is converged +Maximum Force: 0.006780 0.002850 No +RMS Force: 0.003407 0.001900 No +Maximum Displacement: 0.001410 0.003150 Yes +RMS Displacement: 0.000706 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 73 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7618 -1.2092 0.3270 +1 C 1.3040 0.0428 -0.0323 +2 C -1.1426 1.8318 0.8882 +3 C 1.9887 -0.4402 1.2346 +4 C 2.2752 0.4113 -1.1382 +5 N 0.3159 -0.9351 -0.5117 +6 N -2.0373 -1.4076 -0.2539 +7 O -1.6393 1.6718 -0.3704 +8 H -2.1469 0.8449 -0.3832 +9 H 0.0126 -0.6884 -1.4456 +10 H -0.5816 -1.6274 1.3043 +11 H 0.7672 0.9556 0.2402 +12 H -2.5764 -2.1326 0.2029 +13 H -2.0266 -1.6087 -1.2477 +14 H -0.4700 2.6717 1.0004 +15 H -1.6980 1.4341 1.7239 +16 H 2.7675 0.2692 1.5167 +17 H 1.7318 0.7154 -2.0364 +18 H 2.4398 -1.4258 1.1085 +19 H 1.2771 -0.4843 2.0606 +20 H 2.8615 1.2726 -0.8133 +21 H 2.9591 -0.3984 -1.3960 + + +Energy: -383.526347 Convergence criteria Is converged +Maximum Force: 0.006617 0.002850 No +RMS Force: 0.003338 0.001900 No +Maximum Displacement: 0.001356 0.003150 Yes +RMS Displacement: 0.000681 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 74 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7619 -1.2079 0.3274 +1 C 1.3041 0.0430 -0.0322 +2 C -1.1430 1.8313 0.8881 +3 C 1.9888 -0.4403 1.2346 +4 C 2.2753 0.4110 -1.1382 +5 N 0.3157 -0.9347 -0.5115 +6 N -2.0369 -1.4070 -0.2541 +7 O -1.6397 1.6715 -0.3703 +8 H -2.1470 0.8447 -0.3833 +9 H 0.0124 -0.6882 -1.4455 +10 H -0.5814 -1.6280 1.3039 +11 H 0.7670 0.9556 0.2403 +12 H -2.5761 -2.1315 0.2032 +13 H -2.0255 -1.6089 -1.2478 +14 H -0.4712 2.6715 1.0004 +15 H -1.6983 1.4345 1.7242 +16 H 2.7677 0.2691 1.5168 +17 H 1.7320 0.7152 -2.0365 +18 H 2.4399 -1.4259 1.1080 +19 H 1.2772 -0.4847 2.0606 +20 H 2.8619 1.2722 -0.8136 +21 H 2.9589 -0.3989 -1.3960 + + +Energy: -383.526396 Convergence criteria Is converged +Maximum Force: 0.006487 0.002850 No +RMS Force: 0.003286 0.001900 No +Maximum Displacement: 0.001323 0.003150 Yes +RMS Displacement: 0.000668 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 75 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7577 -1.2310 0.3297 +1 C 1.3027 0.0414 -0.0320 +2 C -1.1734 1.9070 0.9009 +3 C 1.9902 -0.4452 1.2319 +4 C 2.2765 0.4039 -1.1388 +5 N 0.3157 -0.9387 -0.5111 +6 N -2.0308 -1.4191 -0.2632 +7 O -1.6324 1.6773 -0.3617 +8 H -2.1215 0.8379 -0.3604 +9 H 0.0068 -0.6890 -1.4421 +10 H -0.5709 -1.6926 1.2887 +11 H 0.7686 0.9560 0.2355 +12 H -2.5766 -2.1371 0.1962 +13 H -2.0110 -1.6327 -1.2557 +14 H -0.5089 2.7524 1.0021 +15 H -1.7041 1.4728 1.7368 +16 H 2.7690 0.2637 1.5164 +17 H 1.7345 0.7093 -2.0373 +18 H 2.4409 -1.4301 1.0969 +19 H 1.2785 -0.4948 2.0571 +20 H 2.8678 1.2625 -0.8157 +21 H 2.9559 -0.4104 -1.3959 + + +Energy: -383.526689 Convergence criteria Is converged +Maximum Force: 0.007509 0.002850 No +RMS Force: 0.003678 0.001900 No +Maximum Displacement: 0.080898 0.003150 No +RMS Displacement: 0.033613 0.002100 No + +---------------------------------------------------------------------- + Iteration: 76 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7576 -1.2301 0.3298 +1 C 1.3028 0.0415 -0.0320 +2 C -1.1745 1.9055 0.9005 +3 C 1.9902 -0.4452 1.2318 +4 C 2.2764 0.4037 -1.1388 +5 N 0.3155 -0.9384 -0.5107 +6 N -2.0303 -1.4186 -0.2633 +7 O -1.6326 1.6773 -0.3613 +8 H -2.1213 0.8380 -0.3602 +9 H 0.0066 -0.6888 -1.4420 +10 H -0.5708 -1.6931 1.2880 +11 H 0.7683 0.9563 0.2358 +12 H -2.5764 -2.1361 0.1964 +13 H -2.0100 -1.6328 -1.2555 +14 H -0.5100 2.7524 1.0019 +15 H -1.7038 1.4735 1.7367 +16 H 2.7691 0.2635 1.5165 +17 H 1.7347 0.7091 -2.0374 +18 H 2.4409 -1.4301 1.0965 +19 H 1.2786 -0.4951 2.0572 +20 H 2.8682 1.2620 -0.8159 +21 H 2.9556 -0.4108 -1.3957 + + +Energy: -383.526743 Convergence criteria Is converged +Maximum Force: 0.006239 0.002850 No +RMS Force: 0.003226 0.001900 No +Maximum Displacement: 0.001502 0.003150 Yes +RMS Displacement: 0.000736 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 77 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7576 -1.2292 0.3300 +1 C 1.3028 0.0417 -0.0319 +2 C -1.1750 1.9045 0.9003 +3 C 1.9902 -0.4452 1.2318 +4 C 2.2764 0.4035 -1.1388 +5 N 0.3154 -0.9381 -0.5105 +6 N -2.0299 -1.4181 -0.2634 +7 O -1.6329 1.6772 -0.3611 +8 H -2.1212 0.8380 -0.3600 +9 H 0.0064 -0.6885 -1.4418 +10 H -0.5706 -1.6935 1.2873 +11 H 0.7681 0.9565 0.2361 +12 H -2.5763 -2.1351 0.1967 +13 H -2.0089 -1.6330 -1.2553 +14 H -0.5112 2.7521 1.0018 +15 H -1.7037 1.4741 1.7368 +16 H 2.7692 0.2633 1.5166 +17 H 1.7349 0.7088 -2.0375 +18 H 2.4410 -1.4300 1.0961 +19 H 1.2788 -0.4955 2.0572 +20 H 2.8687 1.2616 -0.8162 +21 H 2.9553 -0.4112 -1.3956 + + +Energy: -383.526788 Convergence criteria Is converged +Maximum Force: 0.006195 0.002850 No +RMS Force: 0.003087 0.001900 No +Maximum Displacement: 0.001248 0.003150 Yes +RMS Displacement: 0.000645 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 78 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7576 -1.2283 0.3302 +1 C 1.3028 0.0419 -0.0318 +2 C -1.1753 1.9038 0.9001 +3 C 1.9903 -0.4452 1.2318 +4 C 2.2764 0.4033 -1.1388 +5 N 0.3154 -0.9378 -0.5104 +6 N -2.0295 -1.4177 -0.2635 +7 O -1.6332 1.6771 -0.3611 +8 H -2.1212 0.8379 -0.3598 +9 H 0.0063 -0.6883 -1.4416 +10 H -0.5704 -1.6940 1.2867 +11 H 0.7679 0.9567 0.2363 +12 H -2.5762 -2.1341 0.1970 +13 H -2.0079 -1.6332 -1.2552 +14 H -0.5124 2.7518 1.0017 +15 H -1.7038 1.4745 1.7371 +16 H 2.7694 0.2631 1.5167 +17 H 1.7351 0.7085 -2.0377 +18 H 2.4411 -1.4300 1.0957 +19 H 1.2789 -0.4959 2.0573 +20 H 2.8691 1.2611 -0.8164 +21 H 2.9550 -0.4116 -1.3955 + + +Energy: -383.526829 Convergence criteria Is converged +Maximum Force: 0.005952 0.002850 No +RMS Force: 0.003004 0.001900 No +Maximum Displacement: 0.001239 0.003150 Yes +RMS Displacement: 0.000617 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 79 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7575 -1.2275 0.3304 +1 C 1.3028 0.0421 -0.0318 +2 C -1.1755 1.9031 0.8999 +3 C 1.9903 -0.4453 1.2317 +4 C 2.2764 0.4031 -1.1388 +5 N 0.3153 -0.9374 -0.5102 +6 N -2.0292 -1.4172 -0.2636 +7 O -1.6336 1.6770 -0.3611 +8 H -2.1212 0.8378 -0.3597 +9 H 0.0061 -0.6880 -1.4414 +10 H -0.5703 -1.6945 1.2861 +11 H 0.7677 0.9569 0.2365 +12 H -2.5761 -2.1331 0.1972 +13 H -2.0069 -1.6334 -1.2551 +14 H -0.5136 2.7515 1.0015 +15 H -1.7039 1.4749 1.7373 +16 H 2.7695 0.2629 1.5168 +17 H 1.7353 0.7083 -2.0378 +18 H 2.4411 -1.4300 1.0953 +19 H 1.2790 -0.4962 2.0574 +20 H 2.8695 1.2607 -0.8167 +21 H 2.9547 -0.4120 -1.3954 + + +Energy: -383.526869 Convergence criteria Is converged +Maximum Force: 0.005687 0.002850 No +RMS Force: 0.002942 0.001900 No +Maximum Displacement: 0.001190 0.003150 Yes +RMS Displacement: 0.000601 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 80 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7508 -1.2579 0.3331 +1 C 1.2991 0.0433 -0.0299 +2 C -1.2151 1.9937 0.9121 +3 C 1.9917 -0.4514 1.2285 +4 C 2.2763 0.3929 -1.1390 +5 N 0.3148 -0.9397 -0.5092 +6 N -2.0196 -1.4294 -0.2763 +7 O -1.6260 1.6834 -0.3492 +8 H -2.0881 0.8283 -0.3277 +9 H -0.0025 -0.6865 -1.4364 +10 H -0.5553 -1.7802 1.2608 +11 H 0.7664 0.9611 0.2352 +12 H -2.5785 -2.1313 0.1921 +13 H -1.9793 -1.6651 -1.2652 +14 H -0.5722 2.8561 1.0025 +15 H -1.7073 1.5264 1.7532 +16 H 2.7723 0.2540 1.5175 +17 H 1.7407 0.6984 -2.0407 +18 H 2.4431 -1.4342 1.0778 +19 H 1.2821 -0.5124 2.0547 +20 H 2.8810 1.2439 -0.8222 +21 H 2.9469 -0.4296 -1.3935 + + +Energy: -383.527350 Convergence criteria Is converged +Maximum Force: 0.008969 0.002850 No +RMS Force: 0.003736 0.001900 No +Maximum Displacement: 0.104585 0.003150 No +RMS Displacement: 0.044273 0.002100 No + +---------------------------------------------------------------------- + Iteration: 81 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7506 -1.2572 0.3328 +1 C 1.2993 0.0434 -0.0299 +2 C -1.2161 1.9919 0.9117 +3 C 1.9916 -0.4514 1.2284 +4 C 2.2763 0.3928 -1.1390 +5 N 0.3147 -0.9395 -0.5087 +6 N -2.0190 -1.4291 -0.2762 +7 O -1.6260 1.6835 -0.3487 +8 H -2.0878 0.8286 -0.3273 +9 H -0.0026 -0.6861 -1.4362 +10 H -0.5551 -1.7805 1.2601 +11 H 0.7664 0.9611 0.2355 +12 H -2.5786 -2.1303 0.1920 +13 H -1.9787 -1.6653 -1.2646 +14 H -0.5733 2.8560 1.0020 +15 H -1.7069 1.5270 1.7531 +16 H 2.7723 0.2538 1.5176 +17 H 1.7408 0.6982 -2.0409 +18 H 2.4431 -1.4341 1.0775 +19 H 1.2823 -0.5128 2.0548 +20 H 2.8813 1.2436 -0.8223 +21 H 2.9465 -0.4301 -1.3932 + + +Energy: -383.527405 Convergence criteria Is converged +Maximum Force: 0.006231 0.002850 No +RMS Force: 0.003062 0.001900 No +Maximum Displacement: 0.001794 0.003150 Yes +RMS Displacement: 0.000747 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 82 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7505 -1.2566 0.3327 +1 C 1.2994 0.0435 -0.0298 +2 C -1.2165 1.9908 0.9115 +3 C 1.9916 -0.4514 1.2284 +4 C 2.2763 0.3927 -1.1391 +5 N 0.3147 -0.9392 -0.5085 +6 N -2.0184 -1.4288 -0.2762 +7 O -1.6262 1.6835 -0.3485 +8 H -2.0876 0.8288 -0.3270 +9 H -0.0027 -0.6858 -1.4359 +10 H -0.5549 -1.7806 1.2593 +11 H 0.7663 0.9612 0.2357 +12 H -2.5787 -2.1293 0.1920 +13 H -1.9781 -1.6656 -1.2641 +14 H -0.5745 2.8556 1.0016 +15 H -1.7068 1.5275 1.7533 +16 H 2.7723 0.2536 1.5176 +17 H 1.7408 0.6981 -2.0410 +18 H 2.4431 -1.4340 1.0772 +19 H 1.2825 -0.5132 2.0549 +20 H 2.8817 1.2433 -0.8225 +21 H 2.9461 -0.4306 -1.3930 + + +Energy: -383.527444 Convergence criteria Is converged +Maximum Force: 0.006177 0.002850 No +RMS Force: 0.002844 0.001900 No +Maximum Displacement: 0.001246 0.003150 Yes +RMS Displacement: 0.000612 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 83 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7504 -1.2560 0.3327 +1 C 1.2995 0.0437 -0.0298 +2 C -1.2167 1.9899 0.9113 +3 C 1.9916 -0.4514 1.2283 +4 C 2.2763 0.3926 -1.1391 +5 N 0.3147 -0.9389 -0.5084 +6 N -2.0179 -1.4284 -0.2762 +7 O -1.6264 1.6835 -0.3485 +8 H -2.0874 0.8289 -0.3267 +9 H -0.0029 -0.6855 -1.4357 +10 H -0.5547 -1.7808 1.2587 +11 H 0.7663 0.9613 0.2360 +12 H -2.5788 -2.1283 0.1920 +13 H -1.9776 -1.6658 -1.2638 +14 H -0.5757 2.8552 1.0012 +15 H -1.7067 1.5278 1.7535 +16 H 2.7723 0.2534 1.5177 +17 H 1.7409 0.6979 -2.0412 +18 H 2.4431 -1.4339 1.0769 +19 H 1.2827 -0.5135 2.0550 +20 H 2.8820 1.2430 -0.8226 +21 H 2.9457 -0.4311 -1.3927 + + +Energy: -383.527479 Convergence criteria Is converged +Maximum Force: 0.005904 0.002850 No +RMS Force: 0.002715 0.001900 No +Maximum Displacement: 0.001235 0.003150 Yes +RMS Displacement: 0.000569 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 84 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7503 -1.2554 0.3327 +1 C 1.2996 0.0439 -0.0297 +2 C -1.2168 1.9891 0.9111 +3 C 1.9916 -0.4514 1.2283 +4 C 2.2763 0.3925 -1.1392 +5 N 0.3148 -0.9386 -0.5083 +6 N -2.0175 -1.4280 -0.2762 +7 O -1.6267 1.6835 -0.3485 +8 H -2.0873 0.8289 -0.3265 +9 H -0.0030 -0.6851 -1.4355 +10 H -0.5545 -1.7811 1.2580 +11 H 0.7663 0.9614 0.2362 +12 H -2.5789 -2.1274 0.1920 +13 H -1.9770 -1.6661 -1.2635 +14 H -0.5769 2.8549 1.0007 +15 H -1.7067 1.5281 1.7538 +16 H 2.7724 0.2533 1.5178 +17 H 1.7410 0.6977 -2.0413 +18 H 2.4431 -1.4338 1.0766 +19 H 1.2828 -0.5139 2.0551 +20 H 2.8823 1.2427 -0.8228 +21 H 2.9453 -0.4315 -1.3925 + + +Energy: -383.527511 Convergence criteria Is converged +Maximum Force: 0.005609 0.002850 No +RMS Force: 0.002622 0.001900 No +Maximum Displacement: 0.001181 0.003150 Yes +RMS Displacement: 0.000543 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 85 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7432 -1.2813 0.3310 +1 C 1.2964 0.0468 -0.0274 +2 C -1.2402 2.0417 0.9159 +3 C 1.9915 -0.4549 1.2264 +4 C 2.2753 0.3864 -1.1392 +5 N 0.3147 -0.9376 -0.5073 +6 N -2.0091 -1.4346 -0.2841 +7 O -1.6211 1.6883 -0.3402 +8 H -2.0636 0.8243 -0.3021 +9 H -0.0092 -0.6818 -1.4312 +10 H -0.5435 -1.8356 1.2375 +11 H 0.7628 0.9646 0.2397 +12 H -2.5835 -2.1205 0.1874 +13 H -1.9578 -1.6889 -1.2671 +14 H -0.6223 2.9240 0.9973 +15 H -1.7028 1.5618 1.7638 +16 H 2.7736 0.2467 1.5188 +17 H 1.7442 0.6908 -2.0442 +18 H 2.4441 -1.4350 1.0638 +19 H 1.2862 -0.5265 2.0553 +20 H 2.8912 1.2307 -0.8270 +21 H 2.9363 -0.4458 -1.3886 + + +Energy: -383.527849 Convergence criteria Is converged +Maximum Force: 0.005548 0.002850 No +RMS Force: 0.002590 0.001900 No +Maximum Displacement: 0.069140 0.003150 No +RMS Displacement: 0.029629 0.002100 No + +---------------------------------------------------------------------- + Iteration: 86 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7430 -1.2803 0.3309 +1 C 1.2965 0.0468 -0.0273 +2 C -1.2403 2.0409 0.9159 +3 C 1.9915 -0.4549 1.2264 +4 C 2.2753 0.3863 -1.1391 +5 N 0.3148 -0.9375 -0.5073 +6 N -2.0088 -1.4343 -0.2841 +7 O -1.6213 1.6883 -0.3401 +8 H -2.0635 0.8243 -0.3020 +9 H -0.0093 -0.6813 -1.4311 +10 H -0.5432 -1.8359 1.2373 +11 H 0.7630 0.9646 0.2398 +12 H -2.5837 -2.1196 0.1875 +13 H -1.9575 -1.6892 -1.2670 +14 H -0.6234 2.9236 0.9967 +15 H -1.7028 1.5620 1.7640 +16 H 2.7736 0.2466 1.5189 +17 H 1.7442 0.6907 -2.0442 +18 H 2.4441 -1.4350 1.0635 +19 H 1.2863 -0.5268 2.0553 +20 H 2.8914 1.2305 -0.8271 +21 H 2.9359 -0.4463 -1.3884 + + +Energy: -383.527877 Convergence criteria Is converged +Maximum Force: 0.005281 0.002850 No +RMS Force: 0.002461 0.001900 No +Maximum Displacement: 0.001110 0.003150 Yes +RMS Displacement: 0.000518 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 87 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7428 -1.2795 0.3311 +1 C 1.2966 0.0469 -0.0273 +2 C -1.2403 2.0402 0.9158 +3 C 1.9916 -0.4550 1.2264 +4 C 2.2753 0.3862 -1.1391 +5 N 0.3149 -0.9374 -0.5073 +6 N -2.0085 -1.4339 -0.2842 +7 O -1.6216 1.6883 -0.3400 +8 H -2.0634 0.8243 -0.3019 +9 H -0.0093 -0.6809 -1.4310 +10 H -0.5428 -1.8362 1.2369 +11 H 0.7631 0.9646 0.2399 +12 H -2.5839 -2.1188 0.1876 +13 H -1.9573 -1.6895 -1.2669 +14 H -0.6245 2.9233 0.9962 +15 H -1.7028 1.5622 1.7643 +16 H 2.7736 0.2466 1.5190 +17 H 1.7442 0.6905 -2.0442 +18 H 2.4441 -1.4350 1.0632 +19 H 1.2864 -0.5271 2.0554 +20 H 2.8917 1.2304 -0.8273 +21 H 2.9354 -0.4467 -1.3881 + + +Energy: -383.527904 Convergence criteria Is converged +Maximum Force: 0.005020 0.002850 No +RMS Force: 0.002383 0.001900 No +Maximum Displacement: 0.001056 0.003150 Yes +RMS Displacement: 0.000492 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 88 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7427 -1.2788 0.3312 +1 C 1.2967 0.0469 -0.0273 +2 C -1.2403 2.0395 0.9158 +3 C 1.9916 -0.4550 1.2264 +4 C 2.2753 0.3862 -1.1391 +5 N 0.3151 -0.9372 -0.5074 +6 N -2.0082 -1.4336 -0.2842 +7 O -1.6219 1.6882 -0.3400 +8 H -2.0633 0.8242 -0.3018 +9 H -0.0094 -0.6805 -1.4309 +10 H -0.5425 -1.8364 1.2366 +11 H 0.7633 0.9647 0.2401 +12 H -2.5840 -2.1180 0.1877 +13 H -1.9570 -1.6897 -1.2668 +14 H -0.6255 2.9231 0.9957 +15 H -1.7028 1.5623 1.7645 +16 H 2.7737 0.2465 1.5191 +17 H 1.7443 0.6904 -2.0442 +18 H 2.4441 -1.4350 1.0630 +19 H 1.2865 -0.5274 2.0554 +20 H 2.8919 1.2302 -0.8274 +21 H 2.9350 -0.4471 -1.3878 + + +Energy: -383.527928 Convergence criteria Is converged +Maximum Force: 0.004794 0.002850 No +RMS Force: 0.002324 0.001900 No +Maximum Displacement: 0.001004 0.003150 Yes +RMS Displacement: 0.000477 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 89 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7425 -1.2781 0.3314 +1 C 1.2968 0.0470 -0.0272 +2 C -1.2403 2.0389 0.9158 +3 C 1.9917 -0.4551 1.2264 +4 C 2.2753 0.3861 -1.1390 +5 N 0.3152 -0.9371 -0.5075 +6 N -2.0080 -1.4333 -0.2843 +7 O -1.6222 1.6882 -0.3400 +8 H -2.0633 0.8240 -0.3018 +9 H -0.0095 -0.6800 -1.4308 +10 H -0.5422 -1.8366 1.2362 +11 H 0.7635 0.9647 0.2402 +12 H -2.5842 -2.1171 0.1878 +13 H -1.9567 -1.6900 -1.2667 +14 H -0.6264 2.9229 0.9952 +15 H -1.7029 1.5624 1.7648 +16 H 2.7737 0.2465 1.5192 +17 H 1.7443 0.6903 -2.0442 +18 H 2.4441 -1.4350 1.0627 +19 H 1.2866 -0.5277 2.0555 +20 H 2.8922 1.2300 -0.8275 +21 H 2.9346 -0.4475 -1.3876 + + +Energy: -383.527952 Convergence criteria Is converged +Maximum Force: 0.004604 0.002850 No +RMS Force: 0.002276 0.001900 No +Maximum Displacement: 0.000959 0.003150 Yes +RMS Displacement: 0.000465 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 90 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7331 -1.3003 0.3332 +1 C 1.2947 0.0492 -0.0246 +2 C -1.2786 2.1144 0.9258 +3 C 1.9930 -0.4613 1.2232 +4 C 2.2752 0.3758 -1.1391 +5 N 0.3162 -0.9364 -0.5062 +6 N -1.9928 -1.4419 -0.2969 +7 O -1.6169 1.6945 -0.3272 +8 H -2.0287 0.8155 -0.2678 +9 H -0.0188 -0.6724 -1.4239 +10 H -0.5230 -1.9217 1.2049 +11 H 0.7626 0.9681 0.2422 +12 H -2.5899 -2.1029 0.1824 +13 H -1.9271 -1.7248 -1.2730 +14 H -0.6988 3.0219 0.9877 +15 H -1.7037 1.6154 1.7834 +16 H 2.7760 0.2369 1.5210 +17 H 1.7491 0.6794 -2.0475 +18 H 2.4460 -1.4382 1.0423 +19 H 1.2916 -0.5477 2.0542 +20 H 2.9066 1.2115 -0.8342 +21 H 2.9203 -0.4712 -1.3814 + + +Energy: -383.528283 Convergence criteria Is converged +Maximum Force: 0.008445 0.002850 No +RMS Force: 0.004275 0.001900 No +Maximum Displacement: 0.098999 0.003150 No +RMS Displacement: 0.044261 0.002100 No + +---------------------------------------------------------------------- + Iteration: 91 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7328 -1.3009 0.3344 +1 C 1.2950 0.0492 -0.0246 +2 C -1.2793 2.1127 0.9246 +3 C 1.9931 -0.4614 1.2233 +4 C 2.2754 0.3758 -1.1391 +5 N 0.3163 -0.9363 -0.5062 +6 N -1.9927 -1.4419 -0.2970 +7 O -1.6169 1.6948 -0.3258 +8 H -2.0284 0.8158 -0.2677 +9 H -0.0188 -0.6718 -1.4238 +10 H -0.5229 -1.9206 1.2033 +11 H 0.7628 0.9682 0.2423 +12 H -2.5899 -2.1020 0.1824 +13 H -1.9272 -1.7250 -1.2727 +14 H -0.6997 3.0216 0.9871 +15 H -1.7035 1.6157 1.7834 +16 H 2.7760 0.2369 1.5211 +17 H 1.7490 0.6793 -2.0474 +18 H 2.4460 -1.4382 1.0422 +19 H 1.2917 -0.5480 2.0541 +20 H 2.9068 1.2113 -0.8343 +21 H 2.9199 -0.4715 -1.3812 + + +Energy: -383.528347 Convergence criteria Is converged +Maximum Force: 0.005015 0.002850 No +RMS Force: 0.002769 0.001900 No +Maximum Displacement: 0.001689 0.003150 Yes +RMS Displacement: 0.000855 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 92 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7326 -1.3011 0.3347 +1 C 1.2952 0.0491 -0.0246 +2 C -1.2795 2.1117 0.9242 +3 C 1.9932 -0.4615 1.2233 +4 C 2.2754 0.3757 -1.1390 +5 N 0.3163 -0.9362 -0.5061 +6 N -1.9925 -1.4418 -0.2969 +7 O -1.6171 1.6947 -0.3251 +8 H -2.0282 0.8161 -0.2677 +9 H -0.0189 -0.6713 -1.4236 +10 H -0.5227 -1.9199 1.2023 +11 H 0.7630 0.9682 0.2424 +12 H -2.5901 -2.1012 0.1824 +13 H -1.9272 -1.7251 -1.2725 +14 H -0.7007 3.0212 0.9865 +15 H -1.7033 1.6159 1.7834 +16 H 2.7760 0.2369 1.5212 +17 H 1.7490 0.6793 -2.0473 +18 H 2.4461 -1.4382 1.0421 +19 H 1.2918 -0.5482 2.0541 +20 H 2.9069 1.2111 -0.8344 +21 H 2.9196 -0.4718 -1.3810 + + +Energy: -383.528377 Convergence criteria Is converged +Maximum Force: 0.004940 0.002850 No +RMS Force: 0.002347 0.001900 No +Maximum Displacement: 0.001003 0.003150 Yes +RMS Displacement: 0.000554 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 93 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7325 -1.3010 0.3347 +1 C 1.2953 0.0491 -0.0245 +2 C -1.2795 2.1109 0.9240 +3 C 1.9933 -0.4616 1.2233 +4 C 2.2755 0.3757 -1.1390 +5 N 0.3164 -0.9361 -0.5060 +6 N -1.9922 -1.4416 -0.2969 +7 O -1.6173 1.6947 -0.3248 +8 H -2.0281 0.8162 -0.2676 +9 H -0.0189 -0.6708 -1.4235 +10 H -0.5224 -1.9195 1.2017 +11 H 0.7633 0.9683 0.2425 +12 H -2.5903 -2.1005 0.1825 +13 H -1.9271 -1.7253 -1.2722 +14 H -0.7016 3.0207 0.9859 +15 H -1.7032 1.6161 1.7835 +16 H 2.7760 0.2368 1.5213 +17 H 1.7490 0.6792 -2.0472 +18 H 2.4462 -1.4382 1.0420 +19 H 1.2919 -0.5485 2.0541 +20 H 2.9071 1.2110 -0.8345 +21 H 2.9192 -0.4721 -1.3808 + + +Energy: -383.528400 Convergence criteria Is converged +Maximum Force: 0.004718 0.002850 No +RMS Force: 0.002170 0.001900 No +Maximum Displacement: 0.000988 0.003150 Yes +RMS Displacement: 0.000469 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 94 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7324 -1.3009 0.3345 +1 C 1.2955 0.0491 -0.0245 +2 C -1.2795 2.1102 0.9240 +3 C 1.9934 -0.4617 1.2233 +4 C 2.2755 0.3756 -1.1390 +5 N 0.3164 -0.9359 -0.5060 +6 N -1.9920 -1.4414 -0.2968 +7 O -1.6175 1.6946 -0.3246 +8 H -2.0280 0.8162 -0.2676 +9 H -0.0190 -0.6702 -1.4233 +10 H -0.5221 -1.9191 1.2011 +11 H 0.7635 0.9683 0.2426 +12 H -2.5905 -2.0998 0.1826 +13 H -1.9271 -1.7254 -1.2720 +14 H -0.7026 3.0203 0.9853 +15 H -1.7032 1.6162 1.7836 +16 H 2.7760 0.2368 1.5214 +17 H 1.7490 0.6792 -2.0471 +18 H 2.4463 -1.4382 1.0419 +19 H 1.2920 -0.5487 2.0541 +20 H 2.9073 1.2108 -0.8346 +21 H 2.9189 -0.4724 -1.3807 + + +Energy: -383.528421 Convergence criteria Is converged +Maximum Force: 0.004478 0.002850 No +RMS Force: 0.002068 0.001900 No +Maximum Displacement: 0.000944 0.003150 Yes +RMS Displacement: 0.000434 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 95 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7271 -1.3083 0.3331 +1 C 1.2954 0.0510 -0.0228 +2 C -1.2870 2.1215 0.9242 +3 C 1.9936 -0.4633 1.2229 +4 C 2.2752 0.3732 -1.1387 +5 N 0.3179 -0.9337 -0.5061 +6 N -1.9862 -1.4406 -0.2998 +7 O -1.6174 1.6966 -0.3203 +8 H -2.0175 0.8147 -0.2568 +9 H -0.0219 -0.6637 -1.4203 +10 H -0.5144 -1.9391 1.1890 +11 H 0.7637 0.9698 0.2463 +12 H -2.5952 -2.0883 0.1804 +13 H -1.9194 -1.7373 -1.2710 +14 H -0.7305 3.0439 0.9770 +15 H -1.6996 1.6295 1.7894 +16 H 2.7761 0.2340 1.5228 +17 H 1.7496 0.6759 -2.0480 +18 H 2.4467 -1.4382 1.0350 +19 H 1.2947 -0.5566 2.0551 +20 H 2.9128 1.2050 -0.8371 +21 H 2.9104 -0.4824 -1.3759 + + +Energy: -383.528614 Convergence criteria Is converged +Maximum Force: 0.003681 0.002850 No +RMS Force: 0.002078 0.001900 No +Maximum Displacement: 0.027926 0.003150 No +RMS Displacement: 0.012899 0.002100 No + +---------------------------------------------------------------------- + Iteration: 96 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7272 -1.3081 0.3331 +1 C 1.2955 0.0511 -0.0227 +2 C -1.2864 2.1216 0.9246 +3 C 1.9938 -0.4634 1.2229 +4 C 2.2752 0.3730 -1.1386 +5 N 0.3180 -0.9336 -0.5062 +6 N -1.9862 -1.4405 -0.2999 +7 O -1.6179 1.6962 -0.3206 +8 H -2.0176 0.8143 -0.2570 +9 H -0.0219 -0.6632 -1.4202 +10 H -0.5140 -1.9389 1.1888 +11 H 0.7640 0.9699 0.2463 +12 H -2.5954 -2.0877 0.1807 +13 H -1.9194 -1.7374 -1.2710 +14 H -0.7313 3.0437 0.9766 +15 H -1.6998 1.6294 1.7896 +16 H 2.7761 0.2340 1.5230 +17 H 1.7496 0.6758 -2.0478 +18 H 2.4468 -1.4383 1.0350 +19 H 1.2947 -0.5567 2.0550 +20 H 2.9130 1.2048 -0.8372 +21 H 2.9102 -0.4825 -1.3759 + + +Energy: -383.528632 Convergence criteria Is converged +Maximum Force: 0.003329 0.002850 No +RMS Force: 0.001831 0.001900 Yes +Maximum Displacement: 0.000736 0.003150 Yes +RMS Displacement: 0.000416 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 97 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7272 -1.3079 0.3330 +1 C 1.2956 0.0511 -0.0226 +2 C -1.2861 2.1213 0.9247 +3 C 1.9939 -0.4635 1.2230 +4 C 2.2753 0.3729 -1.1385 +5 N 0.3180 -0.9335 -0.5063 +6 N -1.9863 -1.4403 -0.3000 +7 O -1.6183 1.6960 -0.3206 +8 H -2.0178 0.8139 -0.2572 +9 H -0.0219 -0.6626 -1.4201 +10 H -0.5136 -1.9386 1.1886 +11 H 0.7642 0.9700 0.2464 +12 H -2.5955 -2.0870 0.1810 +13 H -1.9194 -1.7375 -1.2710 +14 H -0.7319 3.0437 0.9762 +15 H -1.7000 1.6292 1.7898 +16 H 2.7762 0.2341 1.5231 +17 H 1.7496 0.6758 -2.0477 +18 H 2.4470 -1.4384 1.0349 +19 H 1.2948 -0.5569 2.0549 +20 H 2.9131 1.2047 -0.8373 +21 H 2.9100 -0.4827 -1.3758 + + +Energy: -383.528646 Convergence criteria Is converged +Maximum Force: 0.003282 0.002850 No +RMS Force: 0.001791 0.001900 Yes +Maximum Displacement: 0.000666 0.003150 Yes +RMS Displacement: 0.000366 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 98 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7272 -1.3077 0.3329 +1 C 1.2957 0.0511 -0.0225 +2 C -1.2859 2.1208 0.9248 +3 C 1.9941 -0.4636 1.2230 +4 C 2.2754 0.3728 -1.1384 +5 N 0.3180 -0.9334 -0.5064 +6 N -1.9863 -1.4401 -0.3001 +7 O -1.6187 1.6958 -0.3206 +8 H -2.0179 0.8135 -0.2574 +9 H -0.0220 -0.6620 -1.4201 +10 H -0.5133 -1.9384 1.1885 +11 H 0.7644 0.9701 0.2464 +12 H -2.5956 -2.0863 0.1814 +13 H -1.9194 -1.7376 -1.2710 +14 H -0.7325 3.0438 0.9759 +15 H -1.7001 1.6292 1.7900 +16 H 2.7763 0.2341 1.5232 +17 H 1.7496 0.6757 -2.0475 +18 H 2.4472 -1.4385 1.0348 +19 H 1.2948 -0.5571 2.0549 +20 H 2.9133 1.2045 -0.8374 +21 H 2.9099 -0.4829 -1.3758 + + +Energy: -383.528660 Convergence criteria Is converged +Maximum Force: 0.003258 0.002850 No +RMS Force: 0.001773 0.001900 Yes +Maximum Displacement: 0.000656 0.003150 Yes +RMS Displacement: 0.000358 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 99 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7272 -1.3075 0.3328 +1 C 1.2958 0.0511 -0.0224 +2 C -1.2856 2.1204 0.9248 +3 C 1.9942 -0.4637 1.2230 +4 C 2.2754 0.3727 -1.1383 +5 N 0.3181 -0.9332 -0.5065 +6 N -1.9863 -1.4399 -0.3002 +7 O -1.6191 1.6956 -0.3206 +8 H -2.0180 0.8131 -0.2576 +9 H -0.0220 -0.6615 -1.4200 +10 H -0.5129 -1.9382 1.1883 +11 H 0.7646 0.9701 0.2465 +12 H -2.5958 -2.0857 0.1817 +13 H -1.9194 -1.7377 -1.2711 +14 H -0.7330 3.0439 0.9755 +15 H -1.7002 1.6291 1.7901 +16 H 2.7763 0.2340 1.5234 +17 H 1.7496 0.6757 -2.0473 +18 H 2.4474 -1.4386 1.0348 +19 H 1.2948 -0.5573 2.0548 +20 H 2.9135 1.2043 -0.8375 +21 H 2.9097 -0.4831 -1.3757 + + +Energy: -383.528674 Convergence criteria Is converged +Maximum Force: 0.003243 0.002850 No +RMS Force: 0.001760 0.001900 Yes +Maximum Displacement: 0.000652 0.003150 Yes +RMS Displacement: 0.000355 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 100 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7264 -1.3053 0.3332 +1 C 1.2966 0.0515 -0.0218 +2 C -1.2867 2.1174 0.9243 +3 C 1.9949 -0.4644 1.2231 +4 C 2.2756 0.3718 -1.1380 +5 N 0.3185 -0.9321 -0.5066 +6 N -1.9846 -1.4383 -0.3010 +7 O -1.6213 1.6949 -0.3192 +8 H -2.0172 0.8117 -0.2568 +9 H -0.0227 -0.6575 -1.4189 +10 H -0.5101 -1.9399 1.1842 +11 H 0.7661 0.9710 0.2474 +12 H -2.5971 -2.0793 0.1832 +13 H -1.9171 -1.7397 -1.2706 +14 H -0.7415 3.0451 0.9721 +15 H -1.7007 1.6312 1.7918 +16 H 2.7767 0.2333 1.5243 +17 H 1.7500 0.6746 -2.0470 +18 H 2.4482 -1.4389 1.0331 +19 H 1.2957 -0.5597 2.0547 +20 H 2.9158 1.2022 -0.8386 +21 H 2.9070 -0.4861 -1.3744 + + +Energy: -383.528774 Convergence criteria Is converged +Maximum Force: 0.003090 0.002850 No +RMS Force: 0.002045 0.001900 No +Maximum Displacement: 0.008449 0.003150 No +RMS Displacement: 0.003537 0.002100 No + +---------------------------------------------------------------------- + Iteration: 101 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7264 -1.3051 0.3330 +1 C 1.2967 0.0515 -0.0217 +2 C -1.2861 2.1174 0.9246 +3 C 1.9951 -0.4645 1.2231 +4 C 2.2757 0.3717 -1.1379 +5 N 0.3186 -0.9318 -0.5068 +6 N -1.9846 -1.4380 -0.3010 +7 O -1.6218 1.6946 -0.3196 +8 H -2.0174 0.8110 -0.2571 +9 H -0.0227 -0.6569 -1.4189 +10 H -0.5098 -1.9398 1.1843 +11 H 0.7663 0.9710 0.2475 +12 H -2.5973 -2.0787 0.1835 +13 H -1.9171 -1.7399 -1.2706 +14 H -0.7420 3.0453 0.9719 +15 H -1.7009 1.6309 1.7920 +16 H 2.7768 0.2333 1.5244 +17 H 1.7499 0.6746 -2.0468 +18 H 2.4484 -1.4390 1.0330 +19 H 1.2957 -0.5599 2.0547 +20 H 2.9160 1.2021 -0.8387 +21 H 2.9069 -0.4863 -1.3744 + + +Energy: -383.528791 Convergence criteria Is converged +Maximum Force: 0.003077 0.002850 No +RMS Force: 0.001822 0.001900 Yes +Maximum Displacement: 0.000618 0.003150 Yes +RMS Displacement: 0.000409 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 102 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7264 -1.3049 0.3328 +1 C 1.2968 0.0516 -0.0217 +2 C -1.2857 2.1172 0.9248 +3 C 1.9952 -0.4646 1.2231 +4 C 2.2758 0.3716 -1.1378 +5 N 0.3186 -0.9316 -0.5069 +6 N -1.9847 -1.4378 -0.3011 +7 O -1.6223 1.6943 -0.3198 +8 H -2.0177 0.8105 -0.2573 +9 H -0.0227 -0.6563 -1.4188 +10 H -0.5095 -1.9397 1.1843 +11 H 0.7665 0.9711 0.2476 +12 H -2.5974 -2.0781 0.1838 +13 H -1.9172 -1.7400 -1.2706 +14 H -0.7424 3.0456 0.9716 +15 H -1.7012 1.6307 1.7922 +16 H 2.7768 0.2333 1.5245 +17 H 1.7499 0.6746 -2.0467 +18 H 2.4486 -1.4391 1.0330 +19 H 1.2957 -0.5600 2.0546 +20 H 2.9162 1.2019 -0.8387 +21 H 2.9068 -0.4866 -1.3745 + + +Energy: -383.528806 Convergence criteria Is converged +Maximum Force: 0.003083 0.002850 No +RMS Force: 0.001763 0.001900 Yes +Maximum Displacement: 0.000615 0.003150 Yes +RMS Displacement: 0.000364 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 103 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7264 -1.3048 0.3327 +1 C 1.2969 0.0516 -0.0216 +2 C -1.2854 2.1168 0.9248 +3 C 1.9953 -0.4647 1.2231 +4 C 2.2759 0.3715 -1.1378 +5 N 0.3186 -0.9313 -0.5070 +6 N -1.9847 -1.4375 -0.3012 +7 O -1.6228 1.6940 -0.3198 +8 H -2.0178 0.8099 -0.2575 +9 H -0.0228 -0.6558 -1.4188 +10 H -0.5092 -1.9395 1.1843 +11 H 0.7667 0.9712 0.2477 +12 H -2.5975 -2.0774 0.1841 +13 H -1.9173 -1.7401 -1.2706 +14 H -0.7429 3.0458 0.9714 +15 H -1.7014 1.6306 1.7923 +16 H 2.7769 0.2332 1.5247 +17 H 1.7499 0.6745 -2.0465 +18 H 2.4488 -1.4392 1.0330 +19 H 1.2958 -0.5602 2.0545 +20 H 2.9164 1.2017 -0.8388 +21 H 2.9067 -0.4868 -1.3745 + + +Energy: -383.528819 Convergence criteria Is converged +Maximum Force: 0.003085 0.002850 No +RMS Force: 0.001733 0.001900 Yes +Maximum Displacement: 0.000617 0.003150 Yes +RMS Displacement: 0.000353 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 104 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7263 -1.3047 0.3326 +1 C 1.2970 0.0516 -0.0215 +2 C -1.2851 2.1164 0.9248 +3 C 1.9954 -0.4648 1.2232 +4 C 2.2760 0.3714 -1.1377 +5 N 0.3186 -0.9311 -0.5071 +6 N -1.9847 -1.4373 -0.3013 +7 O -1.6232 1.6938 -0.3198 +8 H -2.0180 0.8095 -0.2577 +9 H -0.0228 -0.6552 -1.4188 +10 H -0.5090 -1.9393 1.1843 +11 H 0.7669 0.9712 0.2478 +12 H -2.5977 -2.0768 0.1843 +13 H -1.9173 -1.7402 -1.2706 +14 H -0.7434 3.0461 0.9712 +15 H -1.7016 1.6304 1.7924 +16 H 2.7769 0.2332 1.5248 +17 H 1.7499 0.6745 -2.0464 +18 H 2.4490 -1.4392 1.0329 +19 H 1.2958 -0.5604 2.0545 +20 H 2.9166 1.2016 -0.8388 +21 H 2.9067 -0.4870 -1.3745 + + +Energy: -383.528832 Convergence criteria Is converged +Maximum Force: 0.003084 0.002850 No +RMS Force: 0.001714 0.001900 Yes +Maximum Displacement: 0.000617 0.003150 Yes +RMS Displacement: 0.000347 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 105 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7265 -1.2975 0.3321 +1 C 1.2985 0.0524 -0.0208 +2 C -1.2774 2.0962 0.9215 +3 C 1.9963 -0.4649 1.2238 +4 C 2.2765 0.3718 -1.1372 +5 N 0.3187 -0.9277 -0.5077 +6 N -1.9846 -1.4329 -0.3004 +7 O -1.6289 1.6901 -0.3206 +8 H -2.0244 0.8066 -0.2634 +9 H -0.0223 -0.6489 -1.4187 +10 H -0.5080 -1.9255 1.1844 +11 H 0.7682 0.9717 0.2500 +12 H -2.5993 -2.0677 0.1890 +13 H -1.9191 -1.7369 -1.2689 +14 H -0.7435 3.0318 0.9679 +15 H -1.7021 1.6230 1.7912 +16 H 2.7773 0.2334 1.5262 +17 H 1.7496 0.6748 -2.0453 +18 H 2.4506 -1.4389 1.0341 +19 H 1.2963 -0.5608 2.0547 +20 H 2.9184 1.2012 -0.8395 +21 H 2.9055 -0.4877 -1.3740 + + +Energy: -383.528971 Convergence criteria Is converged +Maximum Force: 0.005079 0.002850 No +RMS Force: 0.002944 0.001900 No +Maximum Displacement: 0.020177 0.003150 No +RMS Displacement: 0.007810 0.002100 No + +---------------------------------------------------------------------- + Iteration: 106 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7266 -1.2971 0.3317 +1 C 1.2986 0.0525 -0.0207 +2 C -1.2764 2.0969 0.9223 +3 C 1.9964 -0.4650 1.2239 +4 C 2.2767 0.3717 -1.1372 +5 N 0.3187 -0.9274 -0.5079 +6 N -1.9847 -1.4325 -0.3004 +7 O -1.6296 1.6895 -0.3215 +8 H -2.0247 0.8058 -0.2637 +9 H -0.0224 -0.6484 -1.4187 +10 H -0.5077 -1.9258 1.1849 +11 H 0.7685 0.9718 0.2501 +12 H -2.5994 -2.0671 0.1892 +13 H -1.9191 -1.7371 -1.2690 +14 H -0.7440 3.0318 0.9678 +15 H -1.7025 1.6226 1.7913 +16 H 2.7773 0.2334 1.5264 +17 H 1.7496 0.6748 -2.0452 +18 H 2.4508 -1.4390 1.0340 +19 H 1.2963 -0.5609 2.0547 +20 H 2.9186 1.2011 -0.8395 +21 H 2.9055 -0.4879 -1.3741 + + +Energy: -383.529002 Convergence criteria Is converged +Maximum Force: 0.003791 0.002850 No +RMS Force: 0.002040 0.001900 No +Maximum Displacement: 0.001016 0.003150 Yes +RMS Displacement: 0.000589 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 107 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7266 -1.2969 0.3315 +1 C 1.2987 0.0526 -0.0206 +2 C -1.2759 2.0969 0.9225 +3 C 1.9965 -0.4651 1.2239 +4 C 2.2768 0.3716 -1.1372 +5 N 0.3187 -0.9272 -0.5081 +6 N -1.9848 -1.4321 -0.3005 +7 O -1.6302 1.6892 -0.3217 +8 H -2.0250 0.8050 -0.2639 +9 H -0.0224 -0.6478 -1.4187 +10 H -0.5074 -1.9259 1.1853 +11 H 0.7687 0.9719 0.2502 +12 H -2.5995 -2.0665 0.1894 +13 H -1.9192 -1.7373 -1.2690 +14 H -0.7444 3.0321 0.9677 +15 H -1.7028 1.6223 1.7914 +16 H 2.7774 0.2333 1.5265 +17 H 1.7496 0.6748 -2.0451 +18 H 2.4509 -1.4391 1.0339 +19 H 1.2964 -0.5611 2.0546 +20 H 2.9188 1.2009 -0.8396 +21 H 2.9054 -0.4881 -1.3741 + + +Energy: -383.529019 Convergence criteria Is converged +Maximum Force: 0.003276 0.002850 No +RMS Force: 0.001842 0.001900 Yes +Maximum Displacement: 0.000758 0.003150 Yes +RMS Displacement: 0.000408 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 108 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7265 -1.2967 0.3315 +1 C 1.2988 0.0527 -0.0206 +2 C -1.2755 2.0967 0.9226 +3 C 1.9966 -0.4652 1.2239 +4 C 2.2769 0.3715 -1.1371 +5 N 0.3188 -0.9269 -0.5082 +6 N -1.9849 -1.4317 -0.3006 +7 O -1.6307 1.6889 -0.3218 +8 H -2.0253 0.8044 -0.2641 +9 H -0.0225 -0.6472 -1.4187 +10 H -0.5072 -1.9259 1.1855 +11 H 0.7690 0.9720 0.2503 +12 H -2.5996 -2.0660 0.1897 +13 H -1.9193 -1.7375 -1.2690 +14 H -0.7448 3.0325 0.9675 +15 H -1.7031 1.6221 1.7914 +16 H 2.7774 0.2333 1.5266 +17 H 1.7496 0.6748 -2.0450 +18 H 2.4511 -1.4392 1.0339 +19 H 1.2964 -0.5613 2.0546 +20 H 2.9191 1.2008 -0.8396 +21 H 2.9054 -0.4884 -1.3742 + + +Energy: -383.529033 Convergence criteria Is converged +Maximum Force: 0.002926 0.002850 No +RMS Force: 0.001764 0.001900 Yes +Maximum Displacement: 0.000655 0.003150 Yes +RMS Displacement: 0.000368 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 109 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7265 -1.2965 0.3315 +1 C 1.2990 0.0527 -0.0206 +2 C -1.2752 2.0964 0.9226 +3 C 1.9967 -0.4653 1.2239 +4 C 2.2771 0.3714 -1.1371 +5 N 0.3188 -0.9267 -0.5083 +6 N -1.9850 -1.4313 -0.3007 +7 O -1.6312 1.6886 -0.3218 +8 H -2.0255 0.8038 -0.2643 +9 H -0.0225 -0.6467 -1.4188 +10 H -0.5070 -1.9259 1.1856 +11 H 0.7692 0.9721 0.2504 +12 H -2.5997 -2.0654 0.1898 +13 H -1.9194 -1.7377 -1.2690 +14 H -0.7452 3.0328 0.9674 +15 H -1.7033 1.6220 1.7914 +16 H 2.7774 0.2332 1.5267 +17 H 1.7496 0.6747 -2.0448 +18 H 2.4513 -1.4393 1.0338 +19 H 1.2965 -0.5614 2.0545 +20 H 2.9193 1.2007 -0.8396 +21 H 2.9054 -0.4886 -1.3742 + + +Energy: -383.529047 Convergence criteria Is converged +Maximum Force: 0.002930 0.002850 No +RMS Force: 0.001719 0.001900 Yes +Maximum Displacement: 0.000585 0.003150 Yes +RMS Displacement: 0.000353 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 110 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7255 -1.2941 0.3323 +1 C 1.2999 0.0535 -0.0201 +2 C -1.2743 2.0952 0.9223 +3 C 1.9975 -0.4663 1.2237 +4 C 2.2782 0.3702 -1.1372 +5 N 0.3184 -0.9236 -0.5088 +6 N -1.9831 -1.4295 -0.3020 +7 O -1.6352 1.6858 -0.3208 +8 H -2.0260 0.7986 -0.2641 +9 H -0.0236 -0.6412 -1.4185 +10 H -0.5046 -1.9294 1.1835 +11 H 0.7697 0.9724 0.2520 +12 H -2.6009 -2.0580 0.1922 +13 H -1.9171 -1.7404 -1.2692 +14 H -0.7537 3.0388 0.9663 +15 H -1.7052 1.6240 1.7921 +16 H 2.7780 0.2318 1.5278 +17 H 1.7502 0.6736 -2.0446 +18 H 2.4529 -1.4397 1.0321 +19 H 1.2973 -0.5641 2.0543 +20 H 2.9228 1.1980 -0.8406 +21 H 2.9042 -0.4919 -1.3742 + + +Energy: -383.529168 Convergence criteria Is converged +Maximum Force: 0.003047 0.002850 No +RMS Force: 0.001679 0.001900 Yes +Maximum Displacement: 0.008514 0.003150 No +RMS Displacement: 0.004187 0.002100 No + +---------------------------------------------------------------------- + Iteration: 111 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7255 -1.2942 0.3323 +1 C 1.3001 0.0536 -0.0201 +2 C -1.2740 2.0949 0.9223 +3 C 1.9976 -0.4664 1.2237 +4 C 2.2783 0.3701 -1.1371 +5 N 0.3184 -0.9234 -0.5089 +6 N -1.9833 -1.4291 -0.3020 +7 O -1.6356 1.6856 -0.3207 +8 H -2.0261 0.7983 -0.2642 +9 H -0.0237 -0.6407 -1.4184 +10 H -0.5045 -1.9292 1.1833 +11 H 0.7700 0.9725 0.2521 +12 H -2.6009 -2.0574 0.1923 +13 H -1.9172 -1.7406 -1.2690 +14 H -0.7543 3.0387 0.9661 +15 H -1.7054 1.6239 1.7920 +16 H 2.7780 0.2318 1.5279 +17 H 1.7502 0.6736 -2.0445 +18 H 2.4530 -1.4398 1.0320 +19 H 1.2973 -0.5643 2.0542 +20 H 2.9230 1.1978 -0.8407 +21 H 2.9041 -0.4920 -1.3742 + + +Energy: -383.529180 Convergence criteria Is converged +Maximum Force: 0.002873 0.002850 No +RMS Force: 0.001627 0.001900 Yes +Maximum Displacement: 0.000609 0.003150 Yes +RMS Displacement: 0.000336 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 112 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7254 -1.2943 0.3322 +1 C 1.3003 0.0536 -0.0200 +2 C -1.2738 2.0946 0.9222 +3 C 1.9977 -0.4665 1.2237 +4 C 2.2785 0.3700 -1.1371 +5 N 0.3184 -0.9232 -0.5089 +6 N -1.9833 -1.4288 -0.3020 +7 O -1.6360 1.6854 -0.3206 +8 H -2.0262 0.7980 -0.2643 +9 H -0.0237 -0.6401 -1.4183 +10 H -0.5043 -1.9290 1.1832 +11 H 0.7704 0.9727 0.2522 +12 H -2.6010 -2.0568 0.1924 +13 H -1.9173 -1.7408 -1.2688 +14 H -0.7549 3.0387 0.9658 +15 H -1.7055 1.6238 1.7919 +16 H 2.7781 0.2317 1.5281 +17 H 1.7503 0.6736 -2.0444 +18 H 2.4532 -1.4398 1.0320 +19 H 1.2974 -0.5645 2.0541 +20 H 2.9232 1.1977 -0.8407 +21 H 2.9041 -0.4922 -1.3742 + + +Energy: -383.529192 Convergence criteria Is converged +Maximum Force: 0.002819 0.002850 Yes +RMS Force: 0.001612 0.001900 Yes +Maximum Displacement: 0.000575 0.003150 Yes +RMS Displacement: 0.000325 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 112 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7254 -1.2943 0.3322 +1 C 1.3003 0.0536 -0.0200 +2 C -1.2738 2.0946 0.9222 +3 C 1.9977 -0.4665 1.2237 +4 C 2.2785 0.3700 -1.1371 +5 N 0.3184 -0.9232 -0.5089 +6 N -1.9833 -1.4288 -0.3020 +7 O -1.6360 1.6854 -0.3206 +8 H -2.0262 0.7980 -0.2643 +9 H -0.0237 -0.6401 -1.4183 +10 H -0.5043 -1.9290 1.1832 +11 H 0.7704 0.9727 0.2522 +12 H -2.6010 -2.0568 0.1924 +13 H -1.9173 -1.7408 -1.2688 +14 H -0.7549 3.0387 0.9658 +15 H -1.7055 1.6238 1.7919 +16 H 2.7781 0.2317 1.5281 +17 H 1.7503 0.6736 -2.0444 +18 H 2.4532 -1.4398 1.0320 +19 H 1.2974 -0.5645 2.0541 +20 H 2.9232 1.1977 -0.8407 +21 H 2.9041 -0.4922 -1.3742 + + +Energy: -383.529192 Convergence criteria Is converged +Maximum Force: 0.002819 0.002850 Yes +RMS Force: 0.001612 0.001900 Yes +Maximum Displacement: 0.000575 0.003150 Yes +RMS Displacement: 0.000325 0.002100 Yes + +SDCG converged at iteration 112 (phase: CG). Final frame written to /home/user/software/MAPLE/example/opt/cg/inp1_opt.xyz +Complete trajectory written to /home/user/software/MAPLE/example/opt/cg/inp1_traj.xyz + + + +Program started: 2026-02-02 22:12:44 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 0.132 s ( 1.3 %) + Settings Parsing.................................... 0.131 s ( 99.3 %) + Coordinate Section Parsing.......................... 0.000 s ( 0.3 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 3.227 s ( 32.5 %) +Job Dispatching..................................... 6.580 s ( 66.2 %) + Optimization........................................ 6.579 s ( 100.0 %) +====================================================================== +Total wall time: 9.938 s +Total CPU time: 140.653 s +====================================================================== + +Program ended: 2026-02-02 22:12:54 +TOTAL RUN TIME: 0 days 0 hours 0 minutes 9 seconds 937 msec diff --git a/example/opt/cg/inp1_opt.xyz b/example/opt/cg/inp1_opt.xyz new file mode 100644 index 0000000..efd4fea --- /dev/null +++ b/example/opt/cg/inp1_opt.xyz @@ -0,0 +1,24 @@ +22 +Image 0 Energy = -383.5291917037 +C -0.7254067995 -1.2942870326 0.3322357143 +C 1.3002537326 0.0535874057 -0.0200443253 +C -1.2738481545 2.0945906864 0.9222124468 +C 1.9977047143 -0.4665281467 1.2237324076 +C 2.2784785108 0.3700189521 -1.1371091528 +N 0.3183931621 -0.9231989278 -0.5089181694 +N -1.9833027840 -1.4288060287 -0.3020106293 +O -1.6360102030 1.6853752636 -0.3206435211 +H -2.0261674401 0.7979517160 -0.2642599777 +H -0.0237333567 -0.6401110542 -1.4183399990 +H -0.5043336847 -1.9289631041 1.1832382309 +H 0.7703848291 0.9726627598 0.2521909029 +H -2.6010234729 -2.0568498732 0.1924430090 +H -1.9172767381 -1.7408146063 -1.2688494498 +H -0.7549027357 3.0386520931 0.9658400252 +H -1.7055371387 1.6238022541 1.7919366301 +H 2.7780705205 0.2317060266 1.5280539321 +H 1.7502857778 0.6736352562 -2.0443756201 +H 2.4531716511 -1.4398295401 1.0319720118 +H 1.2973875552 -0.5644599965 2.0541493308 +H 2.9232431384 1.1976769897 -0.8407499932 +H 2.9040710166 -0.4921702529 -1.3742457555 diff --git a/example/opt/cg/inp1_traj.xyz b/example/opt/cg/inp1_traj.xyz new file mode 100644 index 0000000..340358f --- /dev/null +++ b/example/opt/cg/inp1_traj.xyz @@ -0,0 +1,2712 @@ +22 +Image 0 Energy = -383.5281735435 +C -0.7781260000 -1.0675610000 0.3210590000 +C 1.3025530000 0.0521200000 -0.0282990000 +C -0.9719930000 1.4562490000 0.8236570000 +C 1.9812290000 -0.4184330000 1.2501750000 +C 2.2640330000 0.4351680000 -1.1331070000 +N 0.2911640000 -0.8768210000 -0.5003990000 +N -2.0191630000 -1.3720060000 -0.2331120000 +O -1.6647340000 1.6302230000 -0.4018370000 +H -2.2586320000 0.8701390000 -0.4758990000 +H 0.0278490000 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-0.6412194390 -1.4185119232 +H -0.5045916793 -1.9294462592 1.1834708373 +H 0.7697032218 0.9723659501 0.2520436127 +H -2.6008637767 -2.0580314011 0.1922493342 +H -1.9170819421 -1.7404255467 -1.2692089489 +H -0.7537208724 3.0387689466 0.9663247339 +H -1.7052364508 1.6239817211 1.7920945532 +H 2.7779959302 0.2318043418 1.5278396047 +H 1.7501935648 0.6736489400 -2.0446112611 +H 2.4528911652 -1.4396976735 1.0320732909 +H 1.2972805033 -0.5641111502 2.0542686301 +H 2.9227756300 1.1979620971 -0.8406400445 +H 2.9042170886 -0.4918807052 -1.3741980785 +22 +Image 111 Energy = -383.5291801601 +C -0.7254600056 -1.2942307489 0.3323061048 +C 1.3001035592 0.0535617173 -0.0200839449 +C -1.2740307054 2.0949409747 0.9222582580 +C 1.9975971230 -0.4664331206 1.2237264000 +C 2.2783442581 0.3700857008 -1.1371346875 +N 0.3184034487 -0.9233783995 -0.5088777066 +N -1.9832509336 -1.4291432322 -0.3019989403 +O -1.6355990614 1.6855824756 -0.3207302910 +H -2.0260788881 0.7983111323 -0.2641989281 +H -0.0236589619 -0.6406641136 -1.4184253004 +H -0.5044684929 -1.9291770127 1.1833219036 +H 0.7700456776 0.9725169536 0.2521168919 +H -2.6009243481 -2.0574244210 0.1923325582 +H -1.9171808497 -1.7406191262 -1.2690203317 +H -0.7543301840 3.0386779734 0.9660809052 +H -1.7053924852 1.6238860328 1.7920153720 +H 2.7780333511 0.2317570669 1.5279468674 +H 1.7502390615 0.6736416227 -2.0444911874 +H 2.4530306375 -1.4397630449 1.0320227448 +H 1.2973345212 -0.5642852866 2.0542073724 +H 2.9230069201 1.1978177604 -0.8406962732 +H 2.9041384583 -0.4920200648 -1.3742197377 +22 +Image 112 Energy = -383.5291917037 +C -0.7254067995 -1.2942870326 0.3322357143 +C 1.3002537326 0.0535874057 -0.0200443253 +C -1.2738481545 2.0945906864 0.9222124468 +C 1.9977047143 -0.4665281467 1.2237324076 +C 2.2784785108 0.3700189521 -1.1371091528 +N 0.3183931621 -0.9231989278 -0.5089181694 +N -1.9833027840 -1.4288060287 -0.3020106293 +O -1.6360102030 1.6853752636 -0.3206435211 +H -2.0261674401 0.7979517160 -0.2642599777 +H -0.0237333567 -0.6401110542 -1.4183399990 +H -0.5043336847 -1.9289631041 1.1832382309 +H 0.7703848291 0.9726627598 0.2521909029 +H -2.6010234729 -2.0568498732 0.1924430090 +H -1.9172767381 -1.7408146063 -1.2688494498 +H -0.7549027357 3.0386520931 0.9658400252 +H -1.7055371387 1.6238022541 1.7919366301 +H 2.7780705205 0.2317060266 1.5280539321 +H 1.7502857778 0.6736352562 -2.0443756201 +H 2.4531716511 -1.4398295401 1.0319720118 +H 1.2973875552 -0.5644599965 2.0541493308 +H 2.9232431384 1.1976769897 -0.8407499932 +H 2.9040710166 -0.4921702529 -1.3742457555 diff --git a/example/opt/sd/inp1.inp b/example/opt/sd/inp1.inp new file mode 100644 index 0000000..d9ae253 --- /dev/null +++ b/example/opt/sd/inp1.inp @@ -0,0 +1,28 @@ +#model=uma +#opt(method=sd) +#device=gpu0 + +C -0.77812600 -1.06756100 0.32105900 +C 1.30255300 0.05212000 -0.02829900 +C -0.97199300 1.45624900 0.82365700 +C 1.98122900 -0.41843300 1.25017500 +C 2.26403300 0.43516800 -1.13310700 +N 0.29116400 -0.87682100 -0.50039900 +N -2.01916300 -1.37200600 -0.23311200 +O -1.66473400 1.63022300 -0.40183700 +H -2.25863200 0.87013900 -0.47589900 +H 0.02784900 -0.67831200 -1.45849500 +H -0.60975900 -1.36785600 1.34117800 +H 0.68126400 0.91830000 0.28694100 +H -2.57326300 -2.05736100 0.25741200 +H -2.05242800 -1.50454200 -1.23382300 +H -0.36899300 2.35139200 0.99174700 +H -1.63960900 1.29421500 1.67465300 +H 2.76444900 0.29146200 1.52284600 +H 1.72511400 0.73069500 -2.03779400 +H 2.43559300 -1.40609800 1.13421500 +H 1.27300500 -0.44722400 2.08057900 +H 2.85034500 1.29869700 -0.81432200 +H 2.96000900 -0.36880600 -1.38891000 + + diff --git a/example/opt/sd/inp1.out b/example/opt/sd/inp1.out new file mode 100644 index 0000000..c4eec94 --- /dev/null +++ b/example/opt/sd/inp1.out @@ -0,0 +1,4312 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma +Task set to 'opt' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: opt +model : uma +method : sd +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (inline) +-------------------- +1 C -0.778126 -1.067561 0.321059 +2 C 1.302553 0.052120 -0.028299 +3 C -0.971993 1.456249 0.823657 +4 C 1.981229 -0.418433 1.250175 +5 C 2.264033 0.435168 -1.133107 +6 N 0.291164 -0.876821 -0.500399 +7 N -2.019163 -1.372006 -0.233112 +8 O -1.664734 1.630223 -0.401837 +9 H -2.258632 0.870139 -0.475899 +10 H 0.027849 -0.678312 -1.458495 +11 H -0.609759 -1.367856 1.341178 +12 H 0.681264 0.918300 0.286941 +13 H -2.573263 -2.057361 0.257412 +14 H -2.052428 -1.504542 -1.233823 +15 H -0.368993 2.351392 0.991747 +16 H -1.639609 1.294215 1.674653 +17 H 2.764449 0.291462 1.522846 +18 H 1.725114 0.730695 -2.037794 +19 H 2.435593 -1.406098 1.134215 +20 H 1.273005 -0.447224 2.080579 +21 H 2.850345 1.298697 -0.814322 +22 H 2.960009 -0.368806 -1.388910 + +====================================================================== +SDCG Parameters +====================================================================== +mode: SD only +max_step: 0.2 +max_iter: 256 +sd_enabled: True +cg_enabled: False +sd_max_iter: 50 +cg_switch_fmax: 0.0 +cg_restart_thresh: 0.2 +cg_beta_method: prp+ +diis_enabled: True +diis_store_every: 5 +diis_memory: 6 +write_traj: False +traj_every: 1 +verbose: 1 +====================================================================== + + +---------------------------------------------------------------------- + Iteration: 1 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7788 -1.0578 0.3220 +1 C 1.3046 0.0514 -0.0285 +2 C -0.9796 1.4494 0.8249 +3 C 1.9817 -0.4190 1.2489 +4 C 2.2650 0.4341 -1.1335 +5 N 0.2922 -0.8786 -0.5009 +6 N -2.0170 -1.3711 -0.2321 +7 O -1.6648 1.6300 -0.4014 +8 H -2.2584 0.8708 -0.4762 +9 H 0.0276 -0.6779 -1.4580 +10 H -0.6097 -1.3683 1.3410 +11 H 0.6825 0.9184 0.2859 +12 H -2.5728 -2.0567 0.2575 +13 H -2.0518 -1.5045 -1.2335 +14 H -0.3685 2.3500 0.9916 +15 H -1.6403 1.2956 1.6743 +16 H 2.7643 0.2912 1.5228 +17 H 1.7252 0.7306 -2.0375 +18 H 2.4355 -1.4060 1.1342 +19 H 1.2729 -0.4474 2.0803 +20 H 2.8504 1.2983 -0.8144 +21 H 2.9598 -0.3688 -1.3889 + + +Energy: -383.529243 Convergence criteria Is converged +Maximum Force: 0.047339 0.002850 No +RMS Force: 0.014253 0.001900 No +Maximum Displacement: 0.009717 0.003150 No +RMS Displacement: 0.003254 0.002100 No + +---------------------------------------------------------------------- + Iteration: 2 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7795 -1.0484 0.3238 +1 C 1.3061 0.0510 -0.0289 +2 C -0.9843 1.4442 0.8253 +3 C 1.9821 -0.4194 1.2482 +4 C 2.2658 0.4335 -1.1339 +5 N 0.2934 -0.8801 -0.5012 +6 N -2.0154 -1.3702 -0.2316 +7 O -1.6652 1.6298 -0.4011 +8 H -2.2584 0.8712 -0.4768 +9 H 0.0273 -0.6776 -1.4577 +10 H -0.6096 -1.3685 1.3404 +11 H 0.6841 0.9182 0.2848 +12 H -2.5722 -2.0558 0.2577 +13 H -2.0510 -1.5043 -1.2329 +14 H -0.3690 2.3468 0.9913 +15 H -1.6422 1.2967 1.6750 +16 H 2.7642 0.2909 1.5227 +17 H 1.7253 0.7304 -2.0372 +18 H 2.4355 -1.4061 1.1341 +19 H 1.2730 -0.4476 2.0798 +20 H 2.8504 1.2980 -0.8144 +21 H 2.9598 -0.3690 -1.3890 + + +Energy: -383.530119 Convergence criteria Is converged +Maximum Force: 0.046188 0.002850 No +RMS Force: 0.013806 0.001900 No +Maximum Displacement: 0.009468 0.003150 No +RMS Displacement: 0.002851 0.002100 No + +---------------------------------------------------------------------- + Iteration: 3 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7803 -1.0391 0.3257 +1 C 1.3072 0.0506 -0.0294 +2 C -0.9879 1.4395 0.8254 +3 C 1.9825 -0.4197 1.2476 +4 C 2.2665 0.4330 -1.1343 +5 N 0.2946 -0.8813 -0.5013 +6 N -2.0140 -1.3693 -0.2311 +7 O -1.6659 1.6296 -0.4007 +8 H -2.2588 0.8714 -0.4776 +9 H 0.0271 -0.6771 -1.4573 +10 H -0.6096 -1.3686 1.3398 +11 H 0.6858 0.9179 0.2836 +12 H -2.5713 -2.0548 0.2579 +13 H -2.0501 -1.5040 -1.2322 +14 H -0.3697 2.3428 0.9910 +15 H -1.6447 1.2977 1.6760 +16 H 2.7642 0.2907 1.5226 +17 H 1.7254 0.7302 -2.0370 +18 H 2.4355 -1.4062 1.1341 +19 H 1.2731 -0.4478 2.0793 +20 H 2.8505 1.2976 -0.8145 +21 H 2.9599 -0.3694 -1.3892 + + +Energy: -383.530952 Convergence criteria Is converged +Maximum Force: 0.045056 0.002850 No +RMS Force: 0.013675 0.001900 No +Maximum Displacement: 0.009238 0.003150 No +RMS Displacement: 0.002761 0.002100 No + +---------------------------------------------------------------------- + Iteration: 4 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7810 -1.0301 0.3277 +1 C 1.3081 0.0504 -0.0299 +2 C -0.9909 1.4350 0.8253 +3 C 1.9828 -0.4200 1.2472 +4 C 2.2672 0.4327 -1.1346 +5 N 0.2957 -0.8823 -0.5013 +6 N -2.0128 -1.3682 -0.2306 +7 O -1.6666 1.6295 -0.4004 +8 H -2.2593 0.8715 -0.4786 +9 H 0.0269 -0.6767 -1.4569 +10 H -0.6095 -1.3685 1.3391 +11 H 0.6876 0.9176 0.2824 +12 H -2.5704 -2.0537 0.2582 +13 H -2.0492 -1.5037 -1.2315 +14 H -0.3706 2.3384 0.9906 +15 H -1.6473 1.2985 1.6771 +16 H 2.7641 0.2904 1.5225 +17 H 1.7255 0.7300 -2.0368 +18 H 2.4356 -1.4065 1.1340 +19 H 1.2732 -0.4480 2.0787 +20 H 2.8507 1.2972 -0.8146 +21 H 2.9601 -0.3698 -1.3894 + + +Energy: -383.531773 Convergence criteria Is converged +Maximum Force: 0.043947 0.002850 No +RMS Force: 0.013622 0.001900 No +Maximum Displacement: 0.009011 0.003150 No +RMS Displacement: 0.002735 0.002100 No + +---------------------------------------------------------------------- + Iteration: 5 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7818 -1.0213 0.3298 +1 C 1.3090 0.0501 -0.0304 +2 C -0.9937 1.4305 0.8253 +3 C 1.9831 -0.4203 1.2469 +4 C 2.2678 0.4323 -1.1349 +5 N 0.2967 -0.8831 -0.5013 +6 N -2.0118 -1.3669 -0.2301 +7 O -1.6675 1.6295 -0.4000 +8 H -2.2599 0.8716 -0.4796 +9 H 0.0267 -0.6763 -1.4565 +10 H -0.6095 -1.3684 1.3385 +11 H 0.6895 0.9174 0.2811 +12 H -2.5694 -2.0525 0.2585 +13 H -2.0481 -1.5034 -1.2309 +14 H -0.3714 2.3336 0.9903 +15 H -1.6500 1.2993 1.6782 +16 H 2.7642 0.2902 1.5224 +17 H 1.7257 0.7298 -2.0366 +18 H 2.4357 -1.4068 1.1339 +19 H 1.2733 -0.4482 2.0780 +20 H 2.8509 1.2969 -0.8147 +21 H 2.9604 -0.3703 -1.3896 + + +Energy: -383.532589 Convergence criteria Is converged +Maximum Force: 0.042870 0.002850 No +RMS Force: 0.013599 0.001900 No +Maximum Displacement: 0.008789 0.003150 No +RMS Displacement: 0.002724 0.002100 No + +---------------------------------------------------------------------- + Iteration: 6 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7826 -1.0128 0.3318 +1 C 1.3098 0.0499 -0.0309 +2 C -0.9964 1.4260 0.8251 +3 C 1.9835 -0.4205 1.2465 +4 C 2.2685 0.4320 -1.1352 +5 N 0.2976 -0.8838 -0.5011 +6 N -2.0108 -1.3655 -0.2296 +7 O -1.6685 1.6294 -0.3997 +8 H -2.2607 0.8716 -0.4807 +9 H 0.0266 -0.6759 -1.4561 +10 H -0.6095 -1.3681 1.3379 +11 H 0.6915 0.9171 0.2798 +12 H -2.5683 -2.0514 0.2589 +13 H -2.0470 -1.5030 -1.2302 +14 H -0.3721 2.3286 0.9900 +15 H -1.6528 1.3001 1.6792 +16 H 2.7642 0.2900 1.5224 +17 H 1.7258 0.7296 -2.0364 +18 H 2.4359 -1.4071 1.1338 +19 H 1.2734 -0.4484 2.0774 +20 H 2.8511 1.2966 -0.8148 +21 H 2.9607 -0.3708 -1.3898 + + +Energy: -383.533402 Convergence criteria Is converged +Maximum Force: 0.041832 0.002850 No +RMS Force: 0.013595 0.001900 No +Maximum Displacement: 0.008574 0.003150 No +RMS Displacement: 0.002720 0.002100 No + +---------------------------------------------------------------------- + Iteration: 7 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7835 -1.0044 0.3338 +1 C 1.3105 0.0497 -0.0314 +2 C -0.9991 1.4214 0.8250 +3 C 1.9838 -0.4208 1.2462 +4 C 2.2691 0.4317 -1.1355 +5 N 0.2985 -0.8844 -0.5010 +6 N -2.0100 -1.3639 -0.2291 +7 O -1.6696 1.6293 -0.3992 +8 H -2.2615 0.8716 -0.4820 +9 H 0.0265 -0.6755 -1.4556 +10 H -0.6095 -1.3677 1.3373 +11 H 0.6936 0.9170 0.2785 +12 H -2.5672 -2.0501 0.2593 +13 H -2.0459 -1.5026 -1.2295 +14 H -0.3727 2.3233 0.9897 +15 H -1.6555 1.3007 1.6801 +16 H 2.7643 0.2897 1.5223 +17 H 1.7259 0.7294 -2.0363 +18 H 2.4360 -1.4073 1.1337 +19 H 1.2735 -0.4486 2.0768 +20 H 2.8514 1.2963 -0.8149 +21 H 2.9610 -0.3713 -1.3901 + + +Energy: -383.534215 Convergence criteria Is converged +Maximum Force: 0.040846 0.002850 No +RMS Force: 0.013605 0.001900 No +Maximum Displacement: 0.008366 0.003150 No +RMS Displacement: 0.002719 0.002100 No + +---------------------------------------------------------------------- + Iteration: 8 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7843 -0.9962 0.3358 +1 C 1.3113 0.0495 -0.0318 +2 C -1.0018 1.4169 0.8248 +3 C 1.9842 -0.4210 1.2459 +4 C 2.2698 0.4314 -1.1358 +5 N 0.2992 -0.8849 -0.5007 +6 N -2.0092 -1.3622 -0.2285 +7 O -1.6707 1.6292 -0.3988 +8 H -2.2625 0.8716 -0.4833 +9 H 0.0265 -0.6750 -1.4551 +10 H -0.6095 -1.3672 1.3368 +11 H 0.6958 0.9168 0.2772 +12 H -2.5660 -2.0488 0.2598 +13 H -2.0447 -1.5022 -1.2288 +14 H -0.3733 2.3179 0.9895 +15 H -1.6583 1.3012 1.6810 +16 H 2.7645 0.2895 1.5223 +17 H 1.7261 0.7292 -2.0362 +18 H 2.4362 -1.4077 1.1336 +19 H 1.2736 -0.4489 2.0763 +20 H 2.8518 1.2961 -0.8150 +21 H 2.9613 -0.3717 -1.3904 + + +Energy: -383.535030 Convergence criteria Is converged +Maximum Force: 0.039920 0.002850 No +RMS Force: 0.013630 0.001900 No +Maximum Displacement: 0.008169 0.003150 No +RMS Displacement: 0.002721 0.002100 No + +---------------------------------------------------------------------- + Iteration: 9 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7852 -0.9882 0.3378 +1 C 1.3120 0.0493 -0.0323 +2 C -1.0046 1.4124 0.8246 +3 C 1.9846 -0.4212 1.2456 +4 C 2.2704 0.4311 -1.1361 +5 N 0.2999 -0.8853 -0.5004 +6 N -2.0086 -1.3603 -0.2280 +7 O -1.6720 1.6291 -0.3983 +8 H -2.2635 0.8715 -0.4847 +9 H 0.0264 -0.6746 -1.4546 +10 H -0.6095 -1.3665 1.3363 +11 H 0.6981 0.9168 0.2759 +12 H -2.5647 -2.0475 0.2603 +13 H -2.0434 -1.5017 -1.2281 +14 H -0.3738 2.3123 0.9892 +15 H -1.6611 1.3017 1.6818 +16 H 2.7646 0.2893 1.5223 +17 H 1.7263 0.7290 -2.0361 +18 H 2.4363 -1.4080 1.1334 +19 H 1.2737 -0.4491 2.0757 +20 H 2.8522 1.2958 -0.8151 +21 H 2.9616 -0.3722 -1.3907 + + +Energy: -383.535849 Convergence criteria Is converged +Maximum Force: 0.039064 0.002850 No +RMS Force: 0.013670 0.001900 No +Maximum Displacement: 0.007984 0.003150 No +RMS Displacement: 0.002726 0.002100 No + +---------------------------------------------------------------------- + Iteration: 10 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7860 -0.9804 0.3397 +1 C 1.3128 0.0492 -0.0327 +2 C -1.0073 1.4078 0.8244 +3 C 1.9850 -0.4214 1.2454 +4 C 2.2711 0.4308 -1.1364 +5 N 0.3005 -0.8856 -0.5001 +6 N -2.0081 -1.3582 -0.2274 +7 O -1.6732 1.6289 -0.3978 +8 H -2.2646 0.8715 -0.4861 +9 H 0.0264 -0.6741 -1.4540 +10 H -0.6095 -1.3658 1.3358 +11 H 0.7004 0.9168 0.2745 +12 H -2.5634 -2.0462 0.2608 +13 H -2.0420 -1.5013 -1.2273 +14 H -0.3742 2.3065 0.9890 +15 H -1.6639 1.3020 1.6825 +16 H 2.7648 0.2891 1.5223 +17 H 1.7264 0.7288 -2.0361 +18 H 2.4365 -1.4083 1.1333 +19 H 1.2738 -0.4493 2.0751 +20 H 2.8526 1.2955 -0.8153 +21 H 2.9620 -0.3727 -1.3910 + + +Energy: -383.536673 Convergence criteria Is converged +Maximum Force: 0.038286 0.002850 No +RMS Force: 0.013727 0.001900 No +Maximum Displacement: 0.007813 0.003150 No +RMS Displacement: 0.002734 0.002100 No + +---------------------------------------------------------------------- + Iteration: 11 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7869 -0.9728 0.3417 +1 C 1.3135 0.0491 -0.0332 +2 C -1.0101 1.4032 0.8242 +3 C 1.9854 -0.4216 1.2451 +4 C 2.2717 0.4305 -1.1367 +5 N 0.3011 -0.8858 -0.4998 +6 N -2.0077 -1.3561 -0.2269 +7 O -1.6745 1.6287 -0.3973 +8 H -2.2657 0.8714 -0.4877 +9 H 0.0264 -0.6737 -1.4535 +10 H -0.6096 -1.3650 1.3353 +11 H 0.7028 0.9169 0.2731 +12 H -2.5621 -2.0448 0.2614 +13 H -2.0407 -1.5008 -1.2266 +14 H -0.3745 2.3006 0.9888 +15 H -1.6667 1.3023 1.6831 +16 H 2.7650 0.2890 1.5223 +17 H 1.7266 0.7286 -2.0360 +18 H 2.4366 -1.4086 1.1332 +19 H 1.2739 -0.4496 2.0745 +20 H 2.8530 1.2953 -0.8154 +21 H 2.9623 -0.3732 -1.3913 + + +Energy: -383.537504 Convergence criteria Is converged +Maximum Force: 0.037591 0.002850 No +RMS Force: 0.013800 0.001900 No +Maximum Displacement: 0.007657 0.003150 No +RMS Displacement: 0.002745 0.002100 No + +---------------------------------------------------------------------- + Iteration: 12 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7877 -0.9653 0.3436 +1 C 1.3143 0.0490 -0.0336 +2 C -1.0129 1.3986 0.8239 +3 C 1.9858 -0.4218 1.2448 +4 C 2.2724 0.4303 -1.1370 +5 N 0.3016 -0.8860 -0.4994 +6 N -2.0074 -1.3537 -0.2263 +7 O -1.6759 1.6285 -0.3968 +8 H -2.2670 0.8713 -0.4892 +9 H 0.0265 -0.6733 -1.4529 +10 H -0.6097 -1.3641 1.3349 +11 H 0.7053 0.9171 0.2718 +12 H -2.5607 -2.0434 0.2620 +13 H -2.0392 -1.5003 -1.2258 +14 H -0.3748 2.2946 0.9885 +15 H -1.6695 1.3024 1.6837 +16 H 2.7653 0.2888 1.5223 +17 H 1.7268 0.7284 -2.0360 +18 H 2.4368 -1.4089 1.1330 +19 H 1.2740 -0.4498 2.0740 +20 H 2.8535 1.2951 -0.8156 +21 H 2.9627 -0.3737 -1.3916 + + +Energy: -383.538344 Convergence criteria Is converged +Maximum Force: 0.036984 0.002850 No +RMS Force: 0.013890 0.001900 No +Maximum Displacement: 0.007518 0.003150 No +RMS Displacement: 0.002760 0.002100 No + +---------------------------------------------------------------------- + Iteration: 13 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7886 -0.9579 0.3456 +1 C 1.3150 0.0489 -0.0339 +2 C -1.0158 1.3939 0.8236 +3 C 1.9862 -0.4220 1.2446 +4 C 2.2731 0.4300 -1.1373 +5 N 0.3020 -0.8861 -0.4989 +6 N -2.0072 -1.3513 -0.2257 +7 O -1.6774 1.6282 -0.3963 +8 H -2.2683 0.8712 -0.4909 +9 H 0.0265 -0.6728 -1.4524 +10 H -0.6098 -1.3631 1.3345 +11 H 0.7078 0.9174 0.2704 +12 H -2.5593 -2.0420 0.2626 +13 H -2.0378 -1.4997 -1.2250 +14 H -0.3749 2.2884 0.9883 +15 H -1.6723 1.3025 1.6843 +16 H 2.7655 0.2886 1.5223 +17 H 1.7270 0.7282 -2.0360 +18 H 2.4370 -1.4091 1.1329 +19 H 1.2741 -0.4501 2.0734 +20 H 2.8539 1.2948 -0.8157 +21 H 2.9630 -0.3741 -1.3919 + + +Energy: -383.539196 Convergence criteria Is converged +Maximum Force: 0.036467 0.002850 No +RMS Force: 0.013997 0.001900 No +Maximum Displacement: 0.007397 0.003150 No +RMS Displacement: 0.002778 0.002100 No + +---------------------------------------------------------------------- + Iteration: 14 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7895 -0.9506 0.3475 +1 C 1.3157 0.0488 -0.0343 +2 C -1.0186 1.3892 0.8233 +3 C 1.9866 -0.4222 1.2444 +4 C 2.2737 0.4297 -1.1376 +5 N 0.3024 -0.8862 -0.4985 +6 N -2.0071 -1.3488 -0.2250 +7 O -1.6788 1.6279 -0.3958 +8 H -2.2696 0.8710 -0.4925 +9 H 0.0265 -0.6723 -1.4518 +10 H -0.6100 -1.3620 1.3341 +11 H 0.7104 0.9177 0.2690 +12 H -2.5579 -2.0405 0.2632 +13 H -2.0362 -1.4992 -1.2242 +14 H -0.3751 2.2820 0.9882 +15 H -1.6751 1.3024 1.6848 +16 H 2.7658 0.2884 1.5223 +17 H 1.7273 0.7280 -2.0360 +18 H 2.4372 -1.4094 1.1327 +19 H 1.2742 -0.4504 2.0729 +20 H 2.8544 1.2946 -0.8159 +21 H 2.9634 -0.3746 -1.3922 + + +Energy: -383.540062 Convergence criteria Is converged +Maximum Force: 0.036041 0.002850 No +RMS Force: 0.014120 0.001900 No +Maximum Displacement: 0.007293 0.003150 No +RMS Displacement: 0.002799 0.002100 No + +---------------------------------------------------------------------- + Iteration: 15 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7731 -1.0668 0.3137 +1 C 1.3026 0.0480 -0.0294 +2 C -0.9635 1.4790 0.8318 +3 C 1.9775 -0.4197 1.2474 +4 C 2.2610 0.4340 -1.1317 +5 N 0.3024 -0.8931 -0.5111 +6 N -1.9978 -1.4120 -0.2380 +7 O -1.6447 1.6365 -0.4075 +8 H -2.2360 0.8752 -0.4541 +9 H 0.0238 -0.6814 -1.4642 +10 H -0.6052 -1.3941 1.3374 +11 H 0.6545 0.9033 0.2953 +12 H -2.5888 -2.0712 0.2488 +13 H -2.0701 -1.5114 -1.2414 +14 H -0.3821 2.4167 0.9900 +15 H -1.6227 1.3142 1.6829 +16 H 2.7579 0.2912 1.5206 +17 H 1.7218 0.7321 -2.0338 +18 H 2.4333 -1.4042 1.1364 +19 H 1.2718 -0.4449 2.0820 +20 H 2.8416 1.2982 -0.8115 +21 H 2.9558 -0.3661 -1.3851 + + +Energy: -383.525410 Convergence criteria Is converged +Maximum Force: 0.029398 0.002850 No +RMS Force: 0.011853 0.001900 No +Maximum Displacement: 0.134696 0.003150 No +RMS Displacement: 0.054719 0.002100 No + +---------------------------------------------------------------------- + Iteration: 16 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7728 -1.0621 0.3170 +1 C 1.3030 0.0477 -0.0300 +2 C -0.9666 1.4776 0.8314 +3 C 1.9778 -0.4199 1.2471 +4 C 2.2614 0.4340 -1.1318 +5 N 0.3016 -0.8931 -0.5099 +6 N -1.9984 -1.4108 -0.2384 +7 O -1.6451 1.6359 -0.4056 +8 H -2.2365 0.8755 -0.4554 +9 H 0.0242 -0.6811 -1.4635 +10 H -0.6052 -1.3931 1.3348 +11 H 0.6569 0.9031 0.2938 +12 H -2.5870 -2.0699 0.2494 +13 H -2.0687 -1.5108 -1.2405 +14 H -0.3835 2.4109 0.9897 +15 H -1.6244 1.3153 1.6829 +16 H 2.7581 0.2912 1.5205 +17 H 1.7218 0.7319 -2.0338 +18 H 2.4334 -1.4047 1.1363 +19 H 1.2717 -0.4451 2.0813 +20 H 2.8421 1.2982 -0.8114 +21 H 2.9562 -0.3668 -1.3854 + + +Energy: -383.525996 Convergence criteria Is converged +Maximum Force: 0.027147 0.002850 No +RMS Force: 0.010959 0.001900 No +Maximum Displacement: 0.005880 0.003150 No +RMS Displacement: 0.002371 0.002100 No + +---------------------------------------------------------------------- + Iteration: 17 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7735 -1.0572 0.3189 +1 C 1.3035 0.0473 -0.0304 +2 C -0.9698 1.4756 0.8312 +3 C 1.9782 -0.4202 1.2468 +4 C 2.2619 0.4339 -1.1320 +5 N 0.3013 -0.8931 -0.5090 +6 N -1.9983 -1.4091 -0.2381 +7 O -1.6457 1.6355 -0.4041 +8 H -2.2371 0.8755 -0.4566 +9 H 0.0244 -0.6808 -1.4628 +10 H -0.6050 -1.3924 1.3334 +11 H 0.6593 0.9030 0.2924 +12 H -2.5854 -2.0688 0.2500 +13 H -2.0673 -1.5104 -1.2400 +14 H -0.3844 2.4054 0.9894 +15 H -1.6264 1.3162 1.6830 +16 H 2.7583 0.2911 1.5204 +17 H 1.7218 0.7317 -2.0338 +18 H 2.4336 -1.4052 1.1362 +19 H 1.2717 -0.4454 2.0807 +20 H 2.8425 1.2982 -0.8113 +21 H 2.9566 -0.3673 -1.3857 + + +Energy: -383.526518 Convergence criteria Is converged +Maximum Force: 0.025786 0.002850 No +RMS Force: 0.010752 0.001900 No +Maximum Displacement: 0.005429 0.003150 No +RMS Displacement: 0.002192 0.002100 No + +---------------------------------------------------------------------- + Iteration: 18 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7744 -1.0522 0.3203 +1 C 1.3039 0.0469 -0.0308 +2 C -0.9727 1.4732 0.8311 +3 C 1.9785 -0.4205 1.2465 +4 C 2.2625 0.4337 -1.1322 +5 N 0.3011 -0.8929 -0.5083 +6 N -1.9981 -1.4073 -0.2376 +7 O -1.6465 1.6352 -0.4030 +8 H -2.2378 0.8755 -0.4579 +9 H 0.0246 -0.6805 -1.4620 +10 H -0.6049 -1.3918 1.3324 +11 H 0.6617 0.9030 0.2909 +12 H -2.5839 -2.0678 0.2507 +13 H -2.0659 -1.5099 -1.2395 +14 H -0.3851 2.4003 0.9891 +15 H -1.6285 1.3171 1.6833 +16 H 2.7585 0.2910 1.5203 +17 H 1.7218 0.7315 -2.0339 +18 H 2.4337 -1.4056 1.1361 +19 H 1.2716 -0.4457 2.0801 +20 H 2.8429 1.2982 -0.8113 +21 H 2.9569 -0.3678 -1.3860 + + +Energy: -383.527025 Convergence criteria Is converged +Maximum Force: 0.025325 0.002850 No +RMS Force: 0.010723 0.001900 No +Maximum Displacement: 0.005157 0.003150 No +RMS Displacement: 0.002150 0.002100 No + +---------------------------------------------------------------------- + Iteration: 19 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7753 -1.0472 0.3217 +1 C 1.3044 0.0466 -0.0311 +2 C -0.9755 1.4704 0.8310 +3 C 1.9789 -0.4207 1.2462 +4 C 2.2630 0.4335 -1.1325 +5 N 0.3010 -0.8928 -0.5076 +6 N -1.9980 -1.4054 -0.2372 +7 O -1.6475 1.6350 -0.4022 +8 H -2.2386 0.8755 -0.4592 +9 H 0.0248 -0.6803 -1.4612 +10 H -0.6047 -1.3912 1.3317 +11 H 0.6641 0.9031 0.2896 +12 H -2.5824 -2.0667 0.2514 +13 H -2.0645 -1.5095 -1.2391 +14 H -0.3856 2.3953 0.9889 +15 H -1.6307 1.3179 1.6837 +16 H 2.7586 0.2909 1.5202 +17 H 1.7218 0.7314 -2.0339 +18 H 2.4338 -1.4061 1.1360 +19 H 1.2716 -0.4460 2.0795 +20 H 2.8434 1.2981 -0.8113 +21 H 2.9572 -0.3683 -1.3862 + + +Energy: -383.527532 Convergence criteria Is converged +Maximum Force: 0.025649 0.002850 No +RMS Force: 0.010782 0.001900 No +Maximum Displacement: 0.005065 0.003150 No +RMS Displacement: 0.002145 0.002100 No + +---------------------------------------------------------------------- + Iteration: 20 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7494 -1.2385 0.2738 +1 C 1.2830 0.0420 -0.0248 +2 C -0.9004 1.6254 0.8451 +3 C 1.9653 -0.4184 1.2498 +4 C 2.2433 0.4408 -1.1231 +5 N 0.2920 -0.8998 -0.5201 +6 N -1.9867 -1.5036 -0.2599 +7 O -1.5913 1.6465 -0.4100 +8 H -2.1832 0.8833 -0.4010 +9 H 0.0234 -0.6953 -1.4763 +10 H -0.5946 -1.4411 1.3248 +11 H 0.5841 0.8787 0.3250 +12 H -2.6230 -2.1139 0.2323 +13 H -2.1124 -1.5272 -1.2662 +14 H -0.4040 2.5953 0.9908 +15 H -1.5492 1.3470 1.6784 +16 H 2.7464 0.2961 1.5162 +17 H 1.7116 0.7374 -2.0310 +18 H 2.4281 -1.4011 1.1419 +19 H 1.2659 -0.4387 2.0908 +20 H 2.8246 1.3059 -0.8022 +21 H 2.9464 -0.3571 -1.3758 + + +Energy: -383.512925 Convergence criteria Is converged +Maximum Force: 0.033897 0.002850 No +RMS Force: 0.015250 0.001900 No +Maximum Displacement: 0.200000 0.003150 No +RMS Displacement: 0.085126 0.002100 No + +---------------------------------------------------------------------- + Iteration: 21 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7473 -1.2345 0.2784 +1 C 1.2812 0.0421 -0.0244 +2 C -0.9072 1.6249 0.8428 +3 C 1.9657 -0.4188 1.2495 +4 C 2.2435 0.4409 -1.1231 +5 N 0.2932 -0.9018 -0.5214 +6 N -1.9918 -1.5031 -0.2629 +7 O -1.5893 1.6462 -0.4063 +8 H -2.1826 0.8837 -0.4011 +9 H 0.0236 -0.6952 -1.4756 +10 H -0.5943 -1.4415 1.3227 +11 H 0.5878 0.8798 0.3239 +12 H -2.6208 -2.1134 0.2321 +13 H -2.1108 -1.5274 -1.2638 +14 H -0.4049 2.5924 0.9903 +15 H -1.5488 1.3484 1.6782 +16 H 2.7463 0.2960 1.5159 +17 H 1.7115 0.7371 -2.0308 +18 H 2.4280 -1.4015 1.1418 +19 H 1.2659 -0.4391 2.0901 +20 H 2.8247 1.3058 -0.8020 +21 H 2.9463 -0.3573 -1.3759 + + +Energy: -383.513799 Convergence criteria Is converged +Maximum Force: 0.030091 0.002850 No +RMS Force: 0.012012 0.001900 No +Maximum Displacement: 0.006779 0.003150 No +RMS Displacement: 0.003050 0.002100 No + +---------------------------------------------------------------------- + Iteration: 22 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7480 -1.2309 0.2806 +1 C 1.2798 0.0423 -0.0243 +2 C -0.9132 1.6256 0.8410 +3 C 1.9659 -0.4192 1.2492 +4 C 2.2436 0.4410 -1.1229 +5 N 0.2951 -0.9038 -0.5224 +6 N -1.9939 -1.5012 -0.2632 +7 O -1.5878 1.6457 -0.4032 +8 H -2.1820 0.8839 -0.4013 +9 H 0.0236 -0.6950 -1.4752 +10 H -0.5939 -1.4422 1.3221 +11 H 0.5919 0.8808 0.3226 +12 H -2.6194 -2.1136 0.2321 +13 H -2.1094 -1.5279 -1.2633 +14 H -0.4056 2.5894 0.9898 +15 H -1.5489 1.3493 1.6783 +16 H 2.7462 0.2959 1.5156 +17 H 1.7113 0.7369 -2.0307 +18 H 2.4279 -1.4020 1.1417 +19 H 1.2659 -0.4396 2.0895 +20 H 2.8248 1.3057 -0.8018 +21 H 2.9461 -0.3576 -1.3759 + + +Energy: -383.514408 Convergence criteria Is converged +Maximum Force: 0.027347 0.002850 No +RMS Force: 0.011181 0.001900 No +Maximum Displacement: 0.006018 0.003150 No +RMS Displacement: 0.002402 0.002100 No + +---------------------------------------------------------------------- + Iteration: 23 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7491 -1.2275 0.2822 +1 C 1.2787 0.0427 -0.0243 +2 C -0.9187 1.6269 0.8398 +3 C 1.9661 -0.4195 1.2490 +4 C 2.2436 0.4411 -1.1226 +5 N 0.2969 -0.9059 -0.5232 +6 N -1.9955 -1.4988 -0.2630 +7 O -1.5867 1.6453 -0.4009 +8 H -2.1814 0.8841 -0.4015 +9 H 0.0236 -0.6947 -1.4748 +10 H -0.5935 -1.4431 1.3219 +11 H 0.5960 0.8817 0.3212 +12 H -2.6182 -2.1140 0.2321 +13 H -2.1081 -1.5285 -1.2632 +14 H -0.4062 2.5864 0.9892 +15 H -1.5493 1.3499 1.6787 +16 H 2.7461 0.2958 1.5154 +17 H 1.7112 0.7366 -2.0305 +18 H 2.4279 -1.4024 1.1416 +19 H 1.2659 -0.4402 2.0889 +20 H 2.8249 1.3056 -0.8016 +21 H 2.9458 -0.3578 -1.3759 + + +Energy: -383.514944 Convergence criteria Is converged +Maximum Force: 0.025329 0.002850 No +RMS Force: 0.010634 0.001900 No +Maximum Displacement: 0.005469 0.003150 No +RMS Displacement: 0.002236 0.002100 No + +---------------------------------------------------------------------- + Iteration: 24 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7503 -1.2241 0.2836 +1 C 1.2779 0.0430 -0.0242 +2 C -0.9238 1.6284 0.8390 +3 C 1.9662 -0.4198 1.2487 +4 C 2.2435 0.4412 -1.1224 +5 N 0.2986 -0.9081 -0.5240 +6 N -1.9970 -1.4963 -0.2627 +7 O -1.5860 1.6449 -0.3992 +8 H -2.1810 0.8841 -0.4018 +9 H 0.0235 -0.6945 -1.4746 +10 H -0.5930 -1.4441 1.3219 +11 H 0.6002 0.8825 0.3198 +12 H -2.6170 -2.1145 0.2321 +13 H -2.1069 -1.5292 -1.2631 +14 H -0.4066 2.5837 0.9887 +15 H -1.5499 1.3503 1.6794 +16 H 2.7460 0.2958 1.5151 +17 H 1.7111 0.7364 -2.0303 +18 H 2.4278 -1.4029 1.1414 +19 H 1.2659 -0.4407 2.0883 +20 H 2.8250 1.3056 -0.8015 +21 H 2.9455 -0.3580 -1.3758 + + +Energy: -383.515431 Convergence criteria Is converged +Maximum Force: 0.023763 0.002850 No +RMS Force: 0.010218 0.001900 No +Maximum Displacement: 0.005066 0.003150 No +RMS Displacement: 0.002127 0.002100 No + +---------------------------------------------------------------------- + Iteration: 25 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7484 -1.2461 0.2718 +1 C 1.2822 0.0418 -0.0245 +2 C -0.8973 1.6314 0.8457 +3 C 1.9648 -0.4183 1.2499 +4 C 2.2425 0.4411 -1.1227 +5 N 0.2916 -0.8999 -0.5205 +6 N -1.9862 -1.5075 -0.2607 +7 O -1.5891 1.6469 -0.4104 +8 H -2.1811 0.8836 -0.3987 +9 H 0.0234 -0.6959 -1.4769 +10 H -0.5942 -1.4430 1.3245 +11 H 0.5808 0.8777 0.3265 +12 H -2.6246 -2.1157 0.2315 +13 H -2.1144 -1.5278 -1.2672 +14 H -0.4047 2.6032 0.9908 +15 H -1.5460 1.3481 1.6782 +16 H 2.7460 0.2963 1.5161 +17 H 1.7113 0.7376 -2.0309 +18 H 2.4278 -1.4009 1.1421 +19 H 1.2657 -0.4384 2.0913 +20 H 2.8239 1.3062 -0.8019 +21 H 2.9460 -0.3566 -1.3754 + + +Energy: -383.512409 Convergence criteria Is converged +Maximum Force: 0.034978 0.002850 No +RMS Force: 0.015860 0.001900 No +Maximum Displacement: 0.026461 0.003150 No +RMS Displacement: 0.011595 0.002100 No + +---------------------------------------------------------------------- + Iteration: 26 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7460 -1.2421 0.2766 +1 C 1.2803 0.0419 -0.0242 +2 C -0.9043 1.6308 0.8432 +3 C 1.9651 -0.4187 1.2496 +4 C 2.2428 0.4412 -1.1227 +5 N 0.2927 -0.9021 -0.5218 +6 N -1.9915 -1.5070 -0.2639 +7 O -1.5870 1.6467 -0.4065 +8 H -2.1804 0.8840 -0.3988 +9 H 0.0235 -0.6958 -1.4762 +10 H -0.5940 -1.4434 1.3223 +11 H 0.5846 0.8789 0.3254 +12 H -2.6224 -2.1152 0.2313 +13 H -2.1127 -1.5281 -1.2648 +14 H -0.4056 2.6004 0.9904 +15 H -1.5455 1.3496 1.6779 +16 H 2.7458 0.2962 1.5158 +17 H 1.7111 0.7373 -2.0307 +18 H 2.4278 -1.4013 1.1420 +19 H 1.2657 -0.4388 2.0906 +20 H 2.8239 1.3061 -0.8017 +21 H 2.9458 -0.3569 -1.3755 + + +Energy: -383.513346 Convergence criteria Is converged +Maximum Force: 0.030928 0.002850 No +RMS Force: 0.012301 0.001900 No +Maximum Displacement: 0.006996 0.003150 No +RMS Displacement: 0.003172 0.002100 No + +---------------------------------------------------------------------- + Iteration: 27 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7467 -1.2386 0.2789 +1 C 1.2788 0.0421 -0.0241 +2 C -0.9105 1.6316 0.8413 +3 C 1.9653 -0.4191 1.2494 +4 C 2.2428 0.4413 -1.1225 +5 N 0.2947 -0.9041 -0.5229 +6 N -1.9937 -1.5051 -0.2643 +7 O -1.5854 1.6462 -0.4033 +8 H -2.1797 0.8843 -0.3989 +9 H 0.0235 -0.6956 -1.4758 +10 H -0.5936 -1.4441 1.3217 +11 H 0.5887 0.8800 0.3241 +12 H -2.6209 -2.1155 0.2313 +13 H -2.1113 -1.5286 -1.2642 +14 H -0.4064 2.5973 0.9898 +15 H -1.5454 1.3505 1.6780 +16 H 2.7457 0.2961 1.5155 +17 H 1.7109 0.7371 -2.0305 +18 H 2.4277 -1.4018 1.1419 +19 H 1.2657 -0.4393 2.0899 +20 H 2.8240 1.3060 -0.8015 +21 H 2.9456 -0.3571 -1.3755 + + +Energy: -383.513984 Convergence criteria Is converged +Maximum Force: 0.028027 0.002850 No +RMS Force: 0.011402 0.001900 No +Maximum Displacement: 0.006186 0.003150 No +RMS Displacement: 0.002460 0.002100 No + +---------------------------------------------------------------------- + Iteration: 28 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7478 -1.2353 0.2806 +1 C 1.2776 0.0425 -0.0240 +2 C -0.9161 1.6329 0.8400 +3 C 1.9655 -0.4194 1.2491 +4 C 2.2428 0.4415 -1.1222 +5 N 0.2966 -0.9063 -0.5238 +6 N -1.9954 -1.5027 -0.2641 +7 O -1.5842 1.6458 -0.4009 +8 H -2.1791 0.8845 -0.3991 +9 H 0.0235 -0.6953 -1.4754 +10 H -0.5931 -1.4450 1.3215 +11 H 0.5929 0.8809 0.3227 +12 H -2.6197 -2.1159 0.2312 +13 H -2.1100 -1.5293 -1.2641 +14 H -0.4070 2.5943 0.9893 +15 H -1.5457 1.3512 1.6784 +16 H 2.7456 0.2960 1.5152 +17 H 1.7108 0.7369 -2.0304 +18 H 2.4276 -1.4022 1.1418 +19 H 1.2657 -0.4399 2.0894 +20 H 2.8241 1.3060 -0.8013 +21 H 2.9454 -0.3573 -1.3754 + + +Energy: -383.514540 Convergence criteria Is converged +Maximum Force: 0.025905 0.002850 No +RMS Force: 0.010814 0.001900 No +Maximum Displacement: 0.005605 0.003150 No +RMS Displacement: 0.002280 0.002100 No + +---------------------------------------------------------------------- + Iteration: 29 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7489 -1.2320 0.2820 +1 C 1.2767 0.0428 -0.0239 +2 C -0.9213 1.6345 0.8392 +3 C 1.9656 -0.4197 1.2489 +4 C 2.2427 0.4416 -1.1219 +5 N 0.2983 -0.9085 -0.5246 +6 N -1.9969 -1.5001 -0.2638 +7 O -1.5835 1.6454 -0.3991 +8 H -2.1785 0.8845 -0.3994 +9 H 0.0235 -0.6951 -1.4751 +10 H -0.5927 -1.4460 1.3215 +11 H 0.5972 0.8817 0.3212 +12 H -2.6186 -2.1164 0.2312 +13 H -2.1087 -1.5300 -1.2640 +14 H -0.4075 2.5915 0.9887 +15 H -1.5462 1.3515 1.6790 +16 H 2.7455 0.2960 1.5149 +17 H 1.7107 0.7366 -2.0302 +18 H 2.4275 -1.4026 1.1416 +19 H 1.2657 -0.4405 2.0888 +20 H 2.8243 1.3059 -0.8011 +21 H 2.9450 -0.3575 -1.3753 + + +Energy: -383.515043 Convergence criteria Is converged +Maximum Force: 0.024265 0.002850 No +RMS Force: 0.010370 0.001900 No +Maximum Displacement: 0.005181 0.003150 No +RMS Displacement: 0.002163 0.002100 No + +---------------------------------------------------------------------- + Iteration: 30 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7553 -1.2096 0.2804 +1 C 1.2872 0.0421 -0.0261 +2 C -0.9110 1.6112 0.8462 +3 C 1.9673 -0.4192 1.2489 +4 C 2.2463 0.4396 -1.1245 +5 N 0.2939 -0.9004 -0.5188 +6 N -1.9863 -1.4935 -0.2570 +7 O -1.5984 1.6447 -0.4101 +8 H -2.1898 0.8815 -0.4082 +9 H 0.0237 -0.6934 -1.4742 +10 H -0.5944 -1.4384 1.3253 +11 H 0.5954 0.8797 0.3188 +12 H -2.6176 -2.1087 0.2352 +13 H -2.1063 -1.5252 -1.2641 +14 H -0.4027 2.5723 0.9906 +15 H -1.5629 1.3452 1.6814 +16 H 2.7478 0.2953 1.5165 +17 H 1.7127 0.7365 -2.0312 +18 H 2.4289 -1.4023 1.1412 +19 H 1.2664 -0.4397 2.0886 +20 H 2.8269 1.3049 -0.8030 +21 H 2.9480 -0.3589 -1.3773 + + +Energy: -383.514534 Convergence criteria Is converged +Maximum Force: 0.035233 0.002850 No +RMS Force: 0.015169 0.001900 No +Maximum Displacement: 0.023292 0.003150 No +RMS Displacement: 0.012105 0.002100 No + +---------------------------------------------------------------------- + Iteration: 31 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7529 -1.2057 0.2849 +1 C 1.2853 0.0422 -0.0257 +2 C -0.9180 1.6098 0.8439 +3 C 1.9677 -0.4196 1.2487 +4 C 2.2466 0.4397 -1.1246 +5 N 0.2949 -0.9022 -0.5198 +6 N -1.9912 -1.4930 -0.2601 +7 O -1.5965 1.6445 -0.4064 +8 H -2.1893 0.8818 -0.4084 +9 H 0.0238 -0.6933 -1.4735 +10 H -0.5943 -1.4386 1.3233 +11 H 0.5991 0.8808 0.3176 +12 H -2.6155 -2.1081 0.2351 +13 H -2.1046 -1.5253 -1.2616 +14 H -0.4032 2.5699 0.9903 +15 H -1.5626 1.3467 1.6810 +16 H 2.7477 0.2951 1.5162 +17 H 1.7126 0.7362 -2.0310 +18 H 2.4289 -1.4028 1.1411 +19 H 1.2663 -0.4402 2.0879 +20 H 2.8270 1.3048 -0.8029 +21 H 2.9480 -0.3592 -1.3774 + + +Energy: -383.515385 Convergence criteria Is converged +Maximum Force: 0.029713 0.002850 No +RMS Force: 0.011586 0.001900 No +Maximum Displacement: 0.007047 0.003150 No +RMS Displacement: 0.003034 0.002100 No + +---------------------------------------------------------------------- + Iteration: 32 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7536 -1.2022 0.2870 +1 C 1.2839 0.0424 -0.0256 +2 C -0.9240 1.6100 0.8421 +3 C 1.9680 -0.4200 1.2485 +4 C 2.2468 0.4398 -1.1245 +5 N 0.2967 -0.9039 -0.5207 +6 N -1.9931 -1.4912 -0.2604 +7 O -1.5953 1.6441 -0.4034 +8 H -2.1888 0.8821 -0.4087 +9 H 0.0238 -0.6931 -1.4730 +10 H -0.5940 -1.4393 1.3227 +11 H 0.6031 0.8817 0.3163 +12 H -2.6141 -2.1082 0.2352 +13 H -2.1033 -1.5257 -1.2611 +14 H -0.4038 2.5670 0.9898 +15 H -1.5630 1.3476 1.6811 +16 H 2.7477 0.2951 1.5160 +17 H 1.7125 0.7360 -2.0309 +18 H 2.4289 -1.4032 1.1410 +19 H 1.2663 -0.4406 2.0872 +20 H 2.8272 1.3047 -0.8028 +21 H 2.9479 -0.3594 -1.3775 + + +Energy: -383.515950 Convergence criteria Is converged +Maximum Force: 0.026280 0.002850 No +RMS Force: 0.010699 0.001900 No +Maximum Displacement: 0.005943 0.003150 No +RMS Displacement: 0.002317 0.002100 No + +---------------------------------------------------------------------- + Iteration: 33 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7546 -1.1987 0.2886 +1 C 1.2829 0.0427 -0.0255 +2 C -0.9292 1.6109 0.8409 +3 C 1.9682 -0.4203 1.2482 +4 C 2.2468 0.4398 -1.1243 +5 N 0.2983 -0.9058 -0.5214 +6 N -1.9946 -1.4890 -0.2603 +7 O -1.5945 1.6437 -0.4012 +8 H -2.1884 0.8822 -0.4090 +9 H 0.0238 -0.6929 -1.4727 +10 H -0.5936 -1.4401 1.3225 +11 H 0.6071 0.8826 0.3149 +12 H -2.6129 -2.1085 0.2352 +13 H -2.1020 -1.5262 -1.2609 +14 H -0.4043 2.5640 0.9894 +15 H -1.5636 1.3483 1.6815 +16 H 2.7477 0.2950 1.5157 +17 H 1.7125 0.7358 -2.0308 +18 H 2.4289 -1.4037 1.1409 +19 H 1.2664 -0.4411 2.0866 +20 H 2.8274 1.3046 -0.8026 +21 H 2.9477 -0.3597 -1.3775 + + +Energy: -383.516439 Convergence criteria Is converged +Maximum Force: 0.024002 0.002850 No +RMS Force: 0.010157 0.001900 No +Maximum Displacement: 0.005256 0.003150 No +RMS Displacement: 0.002140 0.002100 No + +---------------------------------------------------------------------- + Iteration: 34 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7556 -1.1953 0.2900 +1 C 1.2823 0.0429 -0.0255 +2 C -0.9340 1.6119 0.8402 +3 C 1.9683 -0.4206 1.2480 +4 C 2.2468 0.4399 -1.1241 +5 N 0.2997 -0.9077 -0.5220 +6 N -1.9960 -1.4866 -0.2600 +7 O -1.5940 1.6434 -0.3995 +8 H -2.1880 0.8822 -0.4093 +9 H 0.0238 -0.6926 -1.4724 +10 H -0.5932 -1.4410 1.3225 +11 H 0.6111 0.8835 0.3135 +12 H -2.6118 -2.1088 0.2353 +13 H -2.1007 -1.5268 -1.2608 +14 H -0.4047 2.5612 0.9889 +15 H -1.5645 1.3487 1.6820 +16 H 2.7476 0.2949 1.5155 +17 H 1.7124 0.7355 -2.0306 +18 H 2.4288 -1.4041 1.1407 +19 H 1.2664 -0.4417 2.0861 +20 H 2.8276 1.3045 -0.8025 +21 H 2.9475 -0.3599 -1.3775 + + +Energy: -383.516884 Convergence criteria Is converged +Maximum Force: 0.022355 0.002850 No +RMS Force: 0.009759 0.001900 No +Maximum Displacement: 0.004800 0.003150 No +RMS Displacement: 0.002031 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 35 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7690 -1.1541 0.2915 +1 C 1.2944 0.0387 -0.0295 +2 C -0.9342 1.6239 0.8595 +3 C 1.9708 -0.4235 1.2463 +4 C 2.2519 0.4365 -1.1276 +5 N 0.3038 -0.9130 -0.5219 +6 N -1.9755 -1.5063 -0.2592 +7 O -1.6010 1.6444 -0.4120 +8 H -2.1887 0.8763 -0.4095 +9 H 0.0233 -0.6922 -1.4723 +10 H -0.5870 -1.4641 1.3234 +11 H 0.6120 0.8694 0.3037 +12 H -2.6143 -2.1105 0.2391 +13 H -2.1025 -1.5259 -1.2678 +14 H -0.4067 2.5827 0.9921 +15 H -1.5936 1.3611 1.6973 +16 H 2.7479 0.2929 1.5152 +17 H 1.7131 0.7351 -2.0298 +18 H 2.4308 -1.4068 1.1410 +19 H 1.2654 -0.4413 2.0815 +20 H 2.8278 1.3028 -0.8025 +21 H 2.9511 -0.3625 -1.3800 + + +Energy: -383.515857 Convergence criteria Is converged +Maximum Force: 0.040334 0.002850 No +RMS Force: 0.019324 0.001900 No +Maximum Displacement: 0.041232 0.003150 No +RMS Displacement: 0.017142 0.002100 No + +---------------------------------------------------------------------- + Iteration: 36 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7649 -1.1530 0.2981 +1 C 1.2916 0.0386 -0.0292 +2 C -0.9422 1.6228 0.8559 +3 C 1.9713 -0.4237 1.2462 +4 C 2.2521 0.4369 -1.1274 +5 N 0.3038 -0.9141 -0.5223 +6 N -1.9816 -1.5058 -0.2631 +7 O -1.5991 1.6443 -0.4063 +8 H -2.1880 0.8770 -0.4097 +9 H 0.0237 -0.6920 -1.4716 +10 H -0.5876 -1.4632 1.3196 +11 H 0.6164 0.8712 0.3024 +12 H -2.6117 -2.1094 0.2389 +13 H -2.1007 -1.5259 -1.2645 +14 H -0.4078 2.5788 0.9918 +15 H -1.5925 1.3629 1.6955 +16 H 2.7481 0.2928 1.5151 +17 H 1.7132 0.7348 -2.0299 +18 H 2.4309 -1.4073 1.1409 +19 H 1.2654 -0.4419 2.0809 +20 H 2.8282 1.3027 -0.8025 +21 H 2.9512 -0.3628 -1.3802 + + +Energy: -383.517163 Convergence criteria Is converged +Maximum Force: 0.032641 0.002850 No +RMS Force: 0.012988 0.001900 No +Maximum Displacement: 0.008067 0.003150 No +RMS Displacement: 0.003865 0.002100 No + +---------------------------------------------------------------------- + Iteration: 37 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7648 -1.1519 0.3005 +1 C 1.2898 0.0386 -0.0292 +2 C -0.9488 1.6231 0.8533 +3 C 1.9715 -0.4240 1.2460 +4 C 2.2520 0.4371 -1.1271 +5 N 0.3045 -0.9153 -0.5224 +6 N -1.9837 -1.5035 -0.2633 +7 O -1.5979 1.6441 -0.4019 +8 H -2.1873 0.8775 -0.4101 +9 H 0.0239 -0.6918 -1.4711 +10 H -0.5877 -1.4633 1.3181 +11 H 0.6208 0.8729 0.3011 +12 H -2.6101 -2.1092 0.2388 +13 H -2.0992 -1.5262 -1.2636 +14 H -0.4088 2.5746 0.9913 +15 H -1.5921 1.3642 1.6944 +16 H 2.7483 0.2927 1.5150 +17 H 1.7132 0.7346 -2.0299 +18 H 2.4309 -1.4078 1.1407 +19 H 1.2654 -0.4425 2.0803 +20 H 2.8287 1.3027 -0.8024 +21 H 2.9512 -0.3631 -1.3804 + + +Energy: -383.517845 Convergence criteria Is converged +Maximum Force: 0.027425 0.002850 No +RMS Force: 0.011118 0.001900 No +Maximum Displacement: 0.006528 0.003150 No +RMS Displacement: 0.002598 0.002100 No + +---------------------------------------------------------------------- + Iteration: 38 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7653 -1.1505 0.3019 +1 C 1.2886 0.0386 -0.0291 +2 C -0.9543 1.6240 0.8515 +3 C 1.9717 -0.4242 1.2458 +4 C 2.2519 0.4372 -1.1269 +5 N 0.3052 -0.9165 -0.5225 +6 N -1.9853 -1.5009 -0.2629 +7 O -1.5974 1.6439 -0.3987 +8 H -2.1867 0.8779 -0.4104 +9 H 0.0240 -0.6916 -1.4705 +10 H -0.5877 -1.4636 1.3174 +11 H 0.6250 0.8746 0.2998 +12 H -2.6088 -2.1093 0.2389 +13 H -2.0977 -1.5267 -1.2631 +14 H -0.4097 2.5706 0.9909 +15 H -1.5921 1.3650 1.6939 +16 H 2.7485 0.2927 1.5149 +17 H 1.7132 0.7343 -2.0300 +18 H 2.4309 -1.4082 1.1405 +19 H 1.2655 -0.4431 2.0799 +20 H 2.8291 1.3026 -0.8024 +21 H 2.9511 -0.3632 -1.3804 + + +Energy: -383.518360 Convergence criteria Is converged +Maximum Force: 0.023895 0.002850 No +RMS Force: 0.010028 0.001900 No +Maximum Displacement: 0.005485 0.003150 No +RMS Displacement: 0.002224 0.002100 No + +---------------------------------------------------------------------- + Iteration: 39 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7659 -1.1491 0.3029 +1 C 1.2879 0.0386 -0.0291 +2 C -0.9590 1.6249 0.8504 +3 C 1.9718 -0.4244 1.2456 +4 C 2.2518 0.4372 -1.1266 +5 N 0.3060 -0.9178 -0.5226 +6 N -1.9867 -1.4981 -0.2624 +7 O -1.5973 1.6438 -0.3965 +8 H -2.1863 0.8780 -0.4108 +9 H 0.0241 -0.6914 -1.4700 +10 H -0.5876 -1.4641 1.3170 +11 H 0.6291 0.8763 0.2985 +12 H -2.6076 -2.1094 0.2389 +13 H -2.0963 -1.5272 -1.2628 +14 H -0.4103 2.5669 0.9905 +15 H -1.5925 1.3656 1.6936 +16 H 2.7487 0.2926 1.5147 +17 H 1.7133 0.7341 -2.0300 +18 H 2.4309 -1.4085 1.1403 +19 H 1.2655 -0.4437 2.0795 +20 H 2.8295 1.3026 -0.8023 +21 H 2.9509 -0.3634 -1.3805 + + +Energy: -383.518785 Convergence criteria Is converged +Maximum Force: 0.021410 0.002850 No +RMS Force: 0.009313 0.001900 No +Maximum Displacement: 0.004779 0.003150 No +RMS Displacement: 0.002006 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 40 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7687 -1.1528 0.2919 +1 C 1.2943 0.0388 -0.0296 +2 C -0.9341 1.6214 0.8587 +3 C 1.9708 -0.4234 1.2462 +4 C 2.2519 0.4365 -1.1275 +5 N 0.3040 -0.9130 -0.5219 +6 N -1.9754 -1.5052 -0.2588 +7 O -1.6012 1.6445 -0.4117 +8 H -2.1889 0.8766 -0.4097 +9 H 0.0232 -0.6920 -1.4722 +10 H -0.5873 -1.4629 1.3233 +11 H 0.6119 0.8698 0.3039 +12 H -2.6141 -2.1099 0.2389 +13 H -2.1024 -1.5258 -1.2673 +14 H -0.4070 2.5802 0.9918 +15 H -1.5931 1.3606 1.6970 +16 H 2.7479 0.2929 1.5152 +17 H 1.7132 0.7351 -2.0298 +18 H 2.4307 -1.4067 1.1409 +19 H 1.2655 -0.4413 2.0816 +20 H 2.8278 1.3027 -0.8025 +21 H 2.9510 -0.3625 -1.3799 + + +Energy: -383.515979 Convergence criteria Is converged +Maximum Force: 0.039685 0.002850 No +RMS Force: 0.018958 0.001900 No +Maximum Displacement: 0.024928 0.003150 No +RMS Displacement: 0.009837 0.002100 No + +---------------------------------------------------------------------- + Iteration: 41 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7648 -1.1517 0.2982 +1 C 1.2916 0.0387 -0.0293 +2 C -0.9420 1.6204 0.8553 +3 C 1.9712 -0.4236 1.2461 +4 C 2.2520 0.4369 -1.1273 +5 N 0.3039 -0.9140 -0.5222 +6 N -1.9815 -1.5047 -0.2627 +7 O -1.5993 1.6444 -0.4062 +8 H -2.1882 0.8773 -0.4100 +9 H 0.0236 -0.6919 -1.4716 +10 H -0.5879 -1.4620 1.3196 +11 H 0.6164 0.8715 0.3026 +12 H -2.6115 -2.1089 0.2387 +13 H -2.1005 -1.5258 -1.2640 +14 H -0.4080 2.5764 0.9915 +15 H -1.5921 1.3624 1.6953 +16 H 2.7481 0.2928 1.5151 +17 H 1.7132 0.7348 -2.0298 +18 H 2.4308 -1.4072 1.1408 +19 H 1.2655 -0.4419 2.0810 +20 H 2.8282 1.3027 -0.8025 +21 H 2.9512 -0.3628 -1.3802 + + +Energy: -383.517237 Convergence criteria Is converged +Maximum Force: 0.032210 0.002850 No +RMS Force: 0.012797 0.001900 No +Maximum Displacement: 0.007937 0.003150 No +RMS Displacement: 0.003792 0.002100 No + +---------------------------------------------------------------------- + Iteration: 42 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7647 -1.1506 0.3006 +1 C 1.2898 0.0387 -0.0292 +2 C -0.9485 1.6207 0.8527 +3 C 1.9714 -0.4239 1.2460 +4 C 2.2520 0.4371 -1.1271 +5 N 0.3046 -0.9151 -0.5223 +6 N -1.9837 -1.5024 -0.2629 +7 O -1.5982 1.6441 -0.4019 +8 H -2.1876 0.8778 -0.4104 +9 H 0.0238 -0.6917 -1.4710 +10 H -0.5880 -1.4621 1.3181 +11 H 0.6207 0.8732 0.3013 +12 H -2.6099 -2.1087 0.2388 +13 H -2.0990 -1.5261 -1.2632 +14 H -0.4090 2.5722 0.9911 +15 H -1.5917 1.3636 1.6943 +16 H 2.7483 0.2928 1.5150 +17 H 1.7132 0.7346 -2.0299 +18 H 2.4309 -1.4076 1.1407 +19 H 1.2655 -0.4425 2.0805 +20 H 2.8287 1.3026 -0.8025 +21 H 2.9511 -0.3631 -1.3803 + + +Energy: -383.517901 Convergence criteria Is converged +Maximum Force: 0.027131 0.002850 No +RMS Force: 0.010994 0.001900 No +Maximum Displacement: 0.006442 0.003150 No +RMS Displacement: 0.002559 0.002100 No + +---------------------------------------------------------------------- + Iteration: 43 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7652 -1.1493 0.3020 +1 C 1.2887 0.0387 -0.0292 +2 C -0.9539 1.6216 0.8510 +3 C 1.9716 -0.4241 1.2458 +4 C 2.2519 0.4372 -1.1268 +5 N 0.3053 -0.9163 -0.5224 +6 N -1.9852 -1.4998 -0.2625 +7 O -1.5977 1.6439 -0.3988 +8 H -2.1871 0.8781 -0.4108 +9 H 0.0240 -0.6915 -1.4705 +10 H -0.5879 -1.4624 1.3175 +11 H 0.6249 0.8749 0.3000 +12 H -2.6086 -2.1087 0.2388 +13 H -2.0975 -1.5265 -1.2628 +14 H -0.4098 2.5682 0.9907 +15 H -1.5919 1.3645 1.6937 +16 H 2.7485 0.2927 1.5149 +17 H 1.7132 0.7343 -2.0299 +18 H 2.4309 -1.4080 1.1405 +19 H 1.2656 -0.4431 2.0800 +20 H 2.8291 1.3026 -0.8024 +21 H 2.9510 -0.3633 -1.3804 + + +Energy: -383.518405 Convergence criteria Is converged +Maximum Force: 0.023691 0.002850 No +RMS Force: 0.009947 0.001900 No +Maximum Displacement: 0.005426 0.003150 No +RMS Displacement: 0.002199 0.002100 No + +---------------------------------------------------------------------- + Iteration: 44 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7659 -1.1478 0.3030 +1 C 1.2880 0.0388 -0.0292 +2 C -0.9587 1.6225 0.8500 +3 C 1.9718 -0.4243 1.2456 +4 C 2.2518 0.4372 -1.1266 +5 N 0.3060 -0.9176 -0.5225 +6 N -1.9867 -1.4970 -0.2620 +7 O -1.5976 1.6438 -0.3966 +8 H -2.1867 0.8782 -0.4112 +9 H 0.0241 -0.6913 -1.4700 +10 H -0.5879 -1.4629 1.3172 +11 H 0.6290 0.8766 0.2987 +12 H -2.6074 -2.1089 0.2389 +13 H -2.0961 -1.5270 -1.2624 +14 H -0.4103 2.5646 0.9903 +15 H -1.5923 1.3650 1.6935 +16 H 2.7487 0.2926 1.5147 +17 H 1.7133 0.7341 -2.0300 +18 H 2.4309 -1.4084 1.1403 +19 H 1.2656 -0.4437 2.0796 +20 H 2.8295 1.3026 -0.8023 +21 H 2.9508 -0.3634 -1.3804 + + +Energy: -383.518824 Convergence criteria Is converged +Maximum Force: 0.021267 0.002850 No +RMS Force: 0.009260 0.001900 No +Maximum Displacement: 0.004738 0.003150 No +RMS Displacement: 0.001989 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 45 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8044 -0.9708 0.3468 +1 C 1.3154 0.0372 -0.0380 +2 C -1.0383 1.5563 0.8629 +3 C 1.9868 -0.4310 1.2406 +4 C 2.2729 0.4278 -1.1371 +5 N 0.3174 -0.9238 -0.5136 +6 N -1.9822 -1.4443 -0.2465 +7 O -1.6466 1.6346 -0.3943 +8 H -2.2265 0.8628 -0.4545 +9 H 0.0262 -0.6798 -1.4569 +10 H -0.5862 -1.4653 1.3208 +11 H 0.7105 0.8863 0.2525 +12 H -2.5763 -2.0803 0.2588 +13 H -2.0574 -1.5161 -1.2517 +14 H -0.3991 2.4449 0.9942 +15 H -1.6940 1.3621 1.7129 +16 H 2.7606 0.2855 1.5175 +17 H 1.7230 0.7280 -2.0325 +18 H 2.4388 -1.4179 1.1355 +19 H 1.2683 -0.4516 2.0633 +20 H 2.8471 1.2945 -0.8093 +21 H 2.9640 -0.3753 -1.3929 + + +Energy: -383.524344 Convergence criteria Is converged +Maximum Force: 0.037917 0.002850 No +RMS Force: 0.019335 0.001900 No +Maximum Displacement: 0.177029 0.003150 No +RMS Displacement: 0.066376 0.002100 No + +---------------------------------------------------------------------- + Iteration: 46 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7985 -0.9784 0.3498 +1 C 1.3162 0.0340 -0.0394 +2 C -1.0419 1.5525 0.8604 +3 C 1.9870 -0.4308 1.2405 +4 C 2.2734 0.4278 -1.1373 +5 N 0.3136 -0.9208 -0.5096 +6 N -1.9836 -1.4392 -0.2460 +7 O -1.6480 1.6357 -0.3922 +8 H -2.2266 0.8631 -0.4552 +9 H 0.0266 -0.6795 -1.4564 +10 H -0.5884 -1.4604 1.3159 +11 H 0.7112 0.8909 0.2528 +12 H -2.5751 -2.0796 0.2589 +13 H -2.0558 -1.5162 -1.2501 +14 H -0.3998 2.4402 0.9944 +15 H -1.6945 1.3630 1.7116 +16 H 2.7611 0.2852 1.5176 +17 H 1.7234 0.7277 -2.0327 +18 H 2.4389 -1.4182 1.1352 +19 H 1.2685 -0.4521 2.0630 +20 H 2.8478 1.2942 -0.8096 +21 H 2.9643 -0.3756 -1.3932 + + +Energy: -383.525758 Convergence criteria Is converged +Maximum Force: 0.027696 0.002850 No +RMS Force: 0.014502 0.001900 No +Maximum Displacement: 0.007583 0.003150 No +RMS Displacement: 0.003867 0.002100 No + +---------------------------------------------------------------------- + Iteration: 47 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7952 -0.9839 0.3504 +1 C 1.3163 0.0327 -0.0398 +2 C -1.0440 1.5491 0.8589 +3 C 1.9873 -0.4309 1.2403 +4 C 2.2739 0.4274 -1.1377 +5 N 0.3112 -0.9181 -0.5072 +6 N -1.9847 -1.4343 -0.2445 +7 O -1.6498 1.6366 -0.3910 +8 H -2.2268 0.8634 -0.4560 +9 H 0.0269 -0.6794 -1.4554 +10 H -0.5898 -1.4570 1.3135 +11 H 0.7126 0.8942 0.2527 +12 H -2.5738 -2.0787 0.2588 +13 H -2.0542 -1.5163 -1.2489 +14 H -0.4007 2.4354 0.9945 +15 H -1.6955 1.3638 1.7107 +16 H 2.7615 0.2850 1.5177 +17 H 1.7237 0.7274 -2.0329 +18 H 2.4390 -1.4183 1.1351 +19 H 1.2687 -0.4526 2.0627 +20 H 2.8485 1.2940 -0.8098 +21 H 2.9647 -0.3758 -1.3936 + + +Energy: -383.526605 Convergence criteria Is converged +Maximum Force: 0.023567 0.002850 No +RMS Force: 0.012329 0.001900 No +Maximum Displacement: 0.005539 0.003150 No +RMS Displacement: 0.002900 0.002100 No + +---------------------------------------------------------------------- + Iteration: 48 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7930 -0.9880 0.3500 +1 C 1.3163 0.0324 -0.0399 +2 C -1.0456 1.5458 0.8579 +3 C 1.9876 -0.4310 1.2401 +4 C 2.2744 0.4269 -1.1380 +5 N 0.3095 -0.9157 -0.5057 +6 N -1.9858 -1.4297 -0.2431 +7 O -1.6518 1.6374 -0.3903 +8 H -2.2272 0.8636 -0.4568 +9 H 0.0271 -0.6794 -1.4543 +10 H -0.5909 -1.4543 1.3124 +11 H 0.7142 0.8969 0.2525 +12 H -2.5725 -2.0778 0.2587 +13 H -2.0526 -1.5164 -1.2475 +14 H -0.4015 2.4307 0.9946 +15 H -1.6966 1.3644 1.7100 +16 H 2.7620 0.2848 1.5177 +17 H 1.7241 0.7272 -2.0330 +18 H 2.4392 -1.4185 1.1349 +19 H 1.2688 -0.4531 2.0624 +20 H 2.8491 1.2937 -0.8100 +21 H 2.9651 -0.3761 -1.3941 + + +Energy: -383.527240 Convergence criteria Is converged +Maximum Force: 0.022872 0.002850 No +RMS Force: 0.011193 0.001900 No +Maximum Displacement: 0.004713 0.003150 No +RMS Displacement: 0.002466 0.002100 No + +---------------------------------------------------------------------- + Iteration: 49 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7916 -0.9910 0.3493 +1 C 1.3163 0.0325 -0.0398 +2 C -1.0467 1.5424 0.8572 +3 C 1.9879 -0.4312 1.2400 +4 C 2.2747 0.4263 -1.1384 +5 N 0.3084 -0.9136 -0.5045 +6 N -1.9870 -1.4253 -0.2419 +7 O -1.6539 1.6381 -0.3900 +8 H -2.2277 0.8637 -0.4578 +9 H 0.0272 -0.6794 -1.4533 +10 H -0.5917 -1.4521 1.3121 +11 H 0.7158 0.8994 0.2523 +12 H -2.5711 -2.0769 0.2586 +13 H -2.0509 -1.5165 -1.2461 +14 H -0.4022 2.4261 0.9948 +15 H -1.6980 1.3650 1.7094 +16 H 2.7624 0.2846 1.5177 +17 H 1.7245 0.7269 -2.0332 +18 H 2.4394 -1.4187 1.1347 +19 H 1.2690 -0.4536 2.0621 +20 H 2.8497 1.2933 -0.8102 +21 H 2.9655 -0.3764 -1.3946 + + +Energy: -383.527773 Convergence criteria Is converged +Maximum Force: 0.022223 0.002850 No +RMS Force: 0.010519 0.001900 No +Maximum Displacement: 0.004574 0.003150 No +RMS Displacement: 0.002239 0.002100 No + +---------------------------------------------------------------------- + Iteration: 50 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7759 -1.0887 0.3273 +1 C 1.3026 0.0404 -0.0326 +2 C -1.0120 1.5696 0.8445 +3 C 1.9818 -0.4257 1.2444 +4 C 2.2641 0.4309 -1.1324 +5 N 0.3049 -0.9086 -0.5114 +6 N -2.0029 -1.4277 -0.2431 +7 O -1.6403 1.6397 -0.3906 +8 H -2.2197 0.8685 -0.4437 +9 H 0.0258 -0.6830 -1.4610 +10 H -0.5984 -1.4411 1.3231 +11 H 0.6896 0.9117 0.2756 +12 H -2.5867 -2.0878 0.2484 +13 H -2.0653 -1.5224 -1.2484 +14 H -0.3949 2.4624 0.9950 +15 H -1.6501 1.3449 1.6905 +16 H 2.7612 0.2872 1.5194 +17 H 1.7240 0.7294 -2.0346 +18 H 2.4366 -1.4116 1.1355 +19 H 1.2703 -0.4510 2.0733 +20 H 2.8457 1.2954 -0.8109 +21 H 2.9594 -0.3688 -1.3899 + + +Energy: -383.525123 Convergence criteria Is converged +Maximum Force: 0.016886 0.002850 No +RMS Force: 0.008482 0.001900 No +Maximum Displacement: 0.097676 0.003150 No +RMS Displacement: 0.030883 0.002100 No + +---------------------------------------------------------------------- + Iteration: 51 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7762 -1.0853 0.3259 +1 C 1.3023 0.0416 -0.0322 +2 C -1.0142 1.5682 0.8456 +3 C 1.9821 -0.4259 1.2441 +4 C 2.2647 0.4307 -1.1329 +5 N 0.3053 -0.9091 -0.5112 +6 N -2.0043 -1.4255 -0.2432 +7 O -1.6413 1.6401 -0.3913 +8 H -2.2199 0.8682 -0.4442 +9 H 0.0257 -0.6829 -1.4602 +10 H -0.5980 -1.4420 1.3247 +11 H 0.6923 0.9117 0.2744 +12 H -2.5855 -2.0872 0.2481 +13 H -2.0639 -1.5228 -1.2470 +14 H -0.3954 2.4598 0.9946 +15 H -1.6516 1.3452 1.6911 +16 H 2.7612 0.2870 1.5193 +17 H 1.7241 0.7292 -2.0346 +18 H 2.4366 -1.4119 1.1353 +19 H 1.2704 -0.4514 2.0730 +20 H 2.8460 1.2952 -0.8108 +21 H 2.9596 -0.3694 -1.3900 + + +Energy: -383.525413 Convergence criteria Is converged +Maximum Force: 0.014227 0.002850 No +RMS Force: 0.007405 0.001900 No +Maximum Displacement: 0.003377 0.003150 No +RMS Displacement: 0.001696 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 52 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7766 -1.0825 0.3259 +1 C 1.3025 0.0423 -0.0321 +2 C -1.0163 1.5668 0.8461 +3 C 1.9823 -0.4261 1.2438 +4 C 2.2651 0.4305 -1.1331 +5 N 0.3058 -0.9093 -0.5111 +6 N -2.0053 -1.4231 -0.2431 +7 O -1.6424 1.6404 -0.3917 +8 H -2.2202 0.8679 -0.4448 +9 H 0.0256 -0.6827 -1.4595 +10 H -0.5978 -1.4424 1.3253 +11 H 0.6948 0.9120 0.2734 +12 H -2.5843 -2.0867 0.2480 +13 H -2.0626 -1.5232 -1.2461 +14 H -0.3959 2.4573 0.9944 +15 H -1.6533 1.3455 1.6919 +16 H 2.7613 0.2868 1.5192 +17 H 1.7241 0.7290 -2.0346 +18 H 2.4367 -1.4121 1.1350 +19 H 1.2706 -0.4518 2.0726 +20 H 2.8463 1.2950 -0.8108 +21 H 2.9597 -0.3699 -1.3902 + + +Energy: -383.525649 Convergence criteria Is converged +Maximum Force: 0.013320 0.002850 No +RMS Force: 0.007144 0.001900 No +Maximum Displacement: 0.002845 0.003150 Yes +RMS Displacement: 0.001481 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 53 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7771 -1.0798 0.3264 +1 C 1.3029 0.0426 -0.0321 +2 C -1.0183 1.5655 0.8464 +3 C 1.9825 -0.4263 1.2436 +4 C 2.2655 0.4303 -1.1333 +5 N 0.3062 -0.9095 -0.5110 +6 N -2.0061 -1.4206 -0.2428 +7 O -1.6434 1.6407 -0.3919 +8 H -2.2205 0.8677 -0.4454 +9 H 0.0255 -0.6825 -1.4590 +10 H -0.5976 -1.4427 1.3255 +11 H 0.6970 0.9125 0.2724 +12 H -2.5832 -2.0863 0.2478 +13 H -2.0613 -1.5237 -1.2455 +14 H -0.3964 2.4548 0.9941 +15 H -1.6551 1.3457 1.6926 +16 H 2.7613 0.2866 1.5191 +17 H 1.7242 0.7288 -2.0346 +18 H 2.4367 -1.4123 1.1347 +19 H 1.2707 -0.4522 2.0722 +20 H 2.8467 1.2948 -0.8108 +21 H 2.9598 -0.3705 -1.3903 + + +Energy: -383.525872 Convergence criteria Is converged +Maximum Force: 0.012934 0.002850 No +RMS Force: 0.007041 0.001900 No +Maximum Displacement: 0.002664 0.003150 Yes +RMS Displacement: 0.001429 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 54 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7774 -1.0772 0.3271 +1 C 1.3034 0.0427 -0.0322 +2 C -1.0202 1.5641 0.8466 +3 C 1.9827 -0.4264 1.2434 +4 C 2.2659 0.4300 -1.1335 +5 N 0.3065 -0.9096 -0.5107 +6 N -2.0068 -1.4180 -0.2424 +7 O -1.6445 1.6409 -0.3920 +8 H -2.2209 0.8674 -0.4460 +9 H 0.0254 -0.6822 -1.4585 +10 H -0.5976 -1.4429 1.3255 +11 H 0.6991 0.9132 0.2715 +12 H -2.5821 -2.0858 0.2477 +13 H -2.0601 -1.5241 -1.2449 +14 H -0.3968 2.4523 0.9939 +15 H -1.6570 1.3460 1.6934 +16 H 2.7614 0.2864 1.5190 +17 H 1.7243 0.7286 -2.0345 +18 H 2.4367 -1.4126 1.1344 +19 H 1.2709 -0.4526 2.0719 +20 H 2.8470 1.2946 -0.8109 +21 H 2.9599 -0.3710 -1.3904 + + +Energy: -383.526089 Convergence criteria Is converged +Maximum Force: 0.012739 0.002850 No +RMS Force: 0.006980 0.001900 No +Maximum Displacement: 0.002587 0.003150 Yes +RMS Displacement: 0.001408 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 55 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7771 -1.1085 0.3372 +1 C 1.3002 0.0428 -0.0327 +2 C -1.0893 1.6733 0.8603 +3 C 1.9883 -0.4322 1.2401 +4 C 2.2702 0.4245 -1.1347 +5 N 0.3202 -0.9358 -0.5175 +6 N -2.0253 -1.4193 -0.2460 +7 O -1.6496 1.6542 -0.3757 +8 H -2.1992 0.8566 -0.4293 +9 H 0.0237 -0.6827 -1.4552 +10 H -0.5942 -1.5139 1.3243 +11 H 0.7588 0.9404 0.2469 +12 H -2.5820 -2.1077 0.2368 +13 H -2.0504 -1.5486 -1.2442 +14 H -0.4121 2.5141 1.0002 +15 H -1.6952 1.3767 1.7020 +16 H 2.7683 0.2782 1.5196 +17 H 1.7313 0.7237 -2.0367 +18 H 2.4411 -1.4190 1.1296 +19 H 1.2734 -0.4641 2.0640 +20 H 2.8554 1.2863 -0.8140 +21 H 2.9632 -0.3754 -1.3965 + + +Energy: -383.525876 Convergence criteria Is converged +Maximum Force: 0.018700 0.002850 No +RMS Force: 0.010315 0.001900 No +Maximum Displacement: 0.109241 0.003150 No +RMS Displacement: 0.042257 0.002100 No + +---------------------------------------------------------------------- + Iteration: 56 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7774 -1.1084 0.3364 +1 C 1.3039 0.0411 -0.0338 +2 C -1.0884 1.6730 0.8637 +3 C 1.9881 -0.4322 1.2398 +4 C 2.2709 0.4238 -1.1352 +5 N 0.3184 -0.9342 -0.5153 +6 N -2.0240 -1.4159 -0.2440 +7 O -1.6521 1.6538 -0.3792 +8 H -2.1991 0.8568 -0.4295 +9 H 0.0236 -0.6826 -1.4545 +10 H -0.5942 -1.5140 1.3233 +11 H 0.7576 0.9418 0.2470 +12 H -2.5814 -2.1075 0.2365 +13 H -2.0493 -1.5496 -1.2449 +14 H -0.4132 2.5129 0.9999 +15 H -1.6965 1.3767 1.7029 +16 H 2.7682 0.2780 1.5195 +17 H 1.7313 0.7236 -2.0368 +18 H 2.4410 -1.4190 1.1289 +19 H 1.2736 -0.4645 2.0641 +20 H 2.8558 1.2862 -0.8139 +21 H 2.9631 -0.3762 -1.3965 + + +Energy: -383.526244 Convergence criteria Is converged +Maximum Force: 0.013174 0.002850 No +RMS Force: 0.006587 0.001900 No +Maximum Displacement: 0.003740 0.003150 No +RMS Displacement: 0.002063 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 57 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7773 -1.1082 0.3364 +1 C 1.3060 0.0406 -0.0343 +2 C -1.0885 1.6721 0.8649 +3 C 1.9883 -0.4323 1.2395 +4 C 2.2717 0.4233 -1.1358 +5 N 0.3171 -0.9326 -0.5139 +6 N -2.0238 -1.4133 -0.2433 +7 O -1.6534 1.6541 -0.3808 +8 H -2.1995 0.8564 -0.4298 +9 H 0.0235 -0.6826 -1.4537 +10 H -0.5942 -1.5141 1.3223 +11 H 0.7571 0.9424 0.2469 +12 H -2.5806 -2.1070 0.2362 +13 H -2.0481 -1.5504 -1.2446 +14 H -0.4140 2.5121 0.9998 +15 H -1.6979 1.3768 1.7038 +16 H 2.7682 0.2779 1.5194 +17 H 1.7312 0.7234 -2.0368 +18 H 2.4409 -1.4191 1.1284 +19 H 1.2737 -0.4649 2.0641 +20 H 2.8561 1.2861 -0.8138 +21 H 2.9632 -0.3770 -1.3965 + + +Energy: -383.526417 Convergence criteria Is converged +Maximum Force: 0.011678 0.002850 No +RMS Force: 0.005572 0.001900 No +Maximum Displacement: 0.002635 0.003150 Yes +RMS Displacement: 0.001317 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 58 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7772 -1.1077 0.3366 +1 C 1.3073 0.0405 -0.0346 +2 C -1.0889 1.6710 0.8654 +3 C 1.9885 -0.4324 1.2394 +4 C 2.2725 0.4228 -1.1364 +5 N 0.3162 -0.9311 -0.5128 +6 N -2.0239 -1.4110 -0.2429 +7 O -1.6544 1.6544 -0.3817 +8 H -2.1999 0.8560 -0.4301 +9 H 0.0233 -0.6826 -1.4529 +10 H -0.5942 -1.5142 1.3216 +11 H 0.7569 0.9426 0.2467 +12 H -2.5796 -2.1064 0.2358 +13 H -2.0469 -1.5511 -1.2441 +14 H -0.4147 2.5114 0.9998 +15 H -1.6992 1.3769 1.7047 +16 H 2.7682 0.2777 1.5193 +17 H 1.7312 0.7232 -2.0369 +18 H 2.4409 -1.4192 1.1278 +19 H 1.2739 -0.4652 2.0640 +20 H 2.8564 1.2858 -0.8139 +21 H 2.9634 -0.3778 -1.3966 + + +Energy: -383.526548 Convergence criteria Is converged +Maximum Force: 0.010976 0.002850 No +RMS Force: 0.005157 0.001900 No +Maximum Displacement: 0.002336 0.003150 Yes +RMS Displacement: 0.001114 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 59 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7771 -1.1072 0.3369 +1 C 1.3082 0.0406 -0.0347 +2 C -1.0894 1.6699 0.8656 +3 C 1.9887 -0.4326 1.2392 +4 C 2.2732 0.4224 -1.1369 +5 N 0.3155 -0.9296 -0.5119 +6 N -2.0241 -1.4088 -0.2426 +7 O -1.6554 1.6545 -0.3823 +8 H -2.2003 0.8556 -0.4304 +9 H 0.0232 -0.6826 -1.4522 +10 H -0.5941 -1.5143 1.3210 +11 H 0.7569 0.9426 0.2464 +12 H -2.5786 -2.1057 0.2355 +13 H -2.0457 -1.5517 -1.2436 +14 H -0.4154 2.5106 0.9998 +15 H -1.7005 1.3771 1.7055 +16 H 2.7683 0.2776 1.5193 +17 H 1.7313 0.7230 -2.0369 +18 H 2.4409 -1.4193 1.1273 +19 H 1.2740 -0.4656 2.0639 +20 H 2.8567 1.2856 -0.8139 +21 H 2.9636 -0.3787 -1.3967 + + +Energy: -383.526662 Convergence criteria Is converged +Maximum Force: 0.010554 0.002850 No +RMS Force: 0.004925 0.001900 No +Maximum Displacement: 0.002195 0.003150 Yes +RMS Displacement: 0.001031 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 60 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7660 -1.1814 0.3235 +1 C 1.3007 0.0405 -0.0323 +2 C -1.0824 1.7418 0.8707 +3 C 1.9851 -0.4327 1.2396 +4 C 2.2681 0.4231 -1.1343 +5 N 0.3153 -0.9356 -0.5167 +6 N -2.0296 -1.4315 -0.2503 +7 O -1.6379 1.6617 -0.3812 +8 H -2.1763 0.8566 -0.4064 +9 H 0.0213 -0.6876 -1.4551 +10 H -0.5910 -1.5455 1.3177 +11 H 0.7435 0.9445 0.2546 +12 H -2.5898 -2.1251 0.2234 +13 H -2.0562 -1.5669 -1.2496 +14 H -0.4274 2.5875 1.0004 +15 H -1.6773 1.3910 1.7051 +16 H 2.7654 0.2773 1.5180 +17 H 1.7293 0.7235 -2.0364 +18 H 2.4391 -1.4184 1.1262 +19 H 1.2738 -0.4670 2.0671 +20 H 2.8528 1.2857 -0.8117 +21 H 2.9597 -0.3777 -1.3938 + + +Energy: -383.525025 Convergence criteria Is converged +Maximum Force: 0.018569 0.002850 No +RMS Force: 0.007253 0.001900 No +Maximum Displacement: 0.076825 0.003150 No +RMS Displacement: 0.031984 0.002100 No + +---------------------------------------------------------------------- + Iteration: 61 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7669 -1.1794 0.3226 +1 C 1.3004 0.0415 -0.0319 +2 C -1.0862 1.7393 0.8705 +3 C 1.9853 -0.4329 1.2395 +4 C 2.2685 0.4228 -1.1347 +5 N 0.3156 -0.9350 -0.5164 +6 N -2.0292 -1.4290 -0.2492 +7 O -1.6376 1.6620 -0.3805 +8 H -2.1763 0.8563 -0.4064 +9 H 0.0210 -0.6876 -1.4545 +10 H -0.5906 -1.5467 1.3183 +11 H 0.7444 0.9436 0.2539 +12 H -2.5892 -2.1249 0.2232 +13 H -2.0551 -1.5679 -1.2500 +14 H -0.4275 2.5884 1.0002 +15 H -1.6772 1.3917 1.7051 +16 H 2.7654 0.2773 1.5179 +17 H 1.7292 0.7233 -2.0364 +18 H 2.4390 -1.4186 1.1257 +19 H 1.2739 -0.4674 2.0670 +20 H 2.8531 1.2854 -0.8117 +21 H 2.9597 -0.3786 -1.3939 + + +Energy: -383.525210 Convergence criteria Is converged +Maximum Force: 0.010707 0.002850 No +RMS Force: 0.004947 0.001900 No +Maximum Displacement: 0.003714 0.003150 No +RMS Displacement: 0.001451 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 62 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7672 -1.1777 0.3228 +1 C 1.3005 0.0420 -0.0318 +2 C -1.0881 1.7383 0.8705 +3 C 1.9855 -0.4331 1.2394 +4 C 2.2688 0.4226 -1.1349 +5 N 0.3157 -0.9344 -0.5161 +6 N -2.0294 -1.4269 -0.2489 +7 O -1.6378 1.6619 -0.3802 +8 H -2.1763 0.8562 -0.4065 +9 H 0.0208 -0.6876 -1.4540 +10 H -0.5903 -1.5477 1.3183 +11 H 0.7450 0.9431 0.2534 +12 H -2.5884 -2.1245 0.2229 +13 H -2.0539 -1.5688 -1.2499 +14 H -0.4282 2.5882 1.0001 +15 H -1.6776 1.3921 1.7056 +16 H 2.7655 0.2772 1.5179 +17 H 1.7292 0.7231 -2.0364 +18 H 2.4390 -1.4187 1.1251 +19 H 1.2740 -0.4677 2.0668 +20 H 2.8534 1.2851 -0.8118 +21 H 2.9597 -0.3794 -1.3939 + + +Energy: -383.525312 Convergence criteria Is converged +Maximum Force: 0.009900 0.002850 No +RMS Force: 0.004557 0.001900 No +Maximum Displacement: 0.002141 0.003150 Yes +RMS Displacement: 0.000989 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 63 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7673 -1.1760 0.3233 +1 C 1.3008 0.0423 -0.0317 +2 C -1.0895 1.7378 0.8706 +3 C 1.9856 -0.4332 1.2393 +4 C 2.2691 0.4223 -1.1350 +5 N 0.3157 -0.9339 -0.5158 +6 N -2.0297 -1.4249 -0.2488 +7 O -1.6382 1.6618 -0.3801 +8 H -2.1763 0.8560 -0.4066 +9 H 0.0206 -0.6875 -1.4536 +10 H -0.5900 -1.5485 1.3182 +11 H 0.7455 0.9429 0.2529 +12 H -2.5875 -2.1239 0.2226 +13 H -2.0528 -1.5696 -1.2497 +14 H -0.4292 2.5878 0.9999 +15 H -1.6782 1.3924 1.7062 +16 H 2.7655 0.2771 1.5179 +17 H 1.7292 0.7229 -2.0364 +18 H 2.4390 -1.4189 1.1245 +19 H 1.2742 -0.4681 2.0667 +20 H 2.8537 1.2849 -0.8118 +21 H 2.9597 -0.3801 -1.3939 + + +Energy: -383.525401 Convergence criteria Is converged +Maximum Force: 0.009468 0.002850 No +RMS Force: 0.004417 0.001900 No +Maximum Displacement: 0.001980 0.003150 Yes +RMS Displacement: 0.000911 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 64 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7675 -1.1743 0.3239 +1 C 1.3011 0.0425 -0.0318 +2 C -1.0906 1.7374 0.8707 +3 C 1.9858 -0.4333 1.2393 +4 C 2.2695 0.4221 -1.1352 +5 N 0.3157 -0.9334 -0.5155 +6 N -2.0300 -1.4230 -0.2488 +7 O -1.6386 1.6616 -0.3801 +8 H -2.1764 0.8558 -0.4068 +9 H 0.0204 -0.6874 -1.4532 +10 H -0.5898 -1.5493 1.3179 +11 H 0.7459 0.9428 0.2525 +12 H -2.5867 -2.1234 0.2223 +13 H -2.0516 -1.5704 -1.2494 +14 H -0.4301 2.5874 0.9997 +15 H -1.6789 1.3926 1.7069 +16 H 2.7656 0.2770 1.5179 +17 H 1.7293 0.7227 -2.0364 +18 H 2.4390 -1.4191 1.1240 +19 H 1.2743 -0.4685 2.0666 +20 H 2.8540 1.2846 -0.8119 +21 H 2.9597 -0.3809 -1.3939 + + +Energy: -383.525486 Convergence criteria Is converged +Maximum Force: 0.009150 0.002850 No +RMS Force: 0.004321 0.001900 No +Maximum Displacement: 0.001894 0.003150 Yes +RMS Displacement: 0.000883 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 65 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7586 -1.2369 0.3189 +1 C 1.2988 0.0421 -0.0315 +2 C -1.1276 1.8439 0.8851 +3 C 1.9858 -0.4376 1.2363 +4 C 2.2705 0.4170 -1.1358 +5 N 0.3205 -0.9452 -0.5176 +6 N -2.0386 -1.4288 -0.2541 +7 O -1.6276 1.6755 -0.3734 +8 H -2.1415 0.8509 -0.3763 +9 H 0.0155 -0.6919 -1.4494 +10 H -0.5825 -1.6196 1.3082 +11 H 0.7598 0.9527 0.2454 +12 H -2.5895 -2.1468 0.2025 +13 H -2.0472 -1.6037 -1.2537 +14 H -0.4608 2.6858 1.0003 +15 H -1.6799 1.4278 1.7184 +16 H 2.7651 0.2721 1.5158 +17 H 1.7298 0.7190 -2.0363 +18 H 2.4385 -1.4228 1.1156 +19 H 1.2762 -0.4786 2.0644 +20 H 2.8559 1.2786 -0.8109 +21 H 2.9573 -0.3898 -1.3935 + + +Energy: -383.525375 Convergence criteria Is converged +Maximum Force: 0.009550 0.002850 No +RMS Force: 0.004900 0.001900 No +Maximum Displacement: 0.106470 0.003150 No +RMS Displacement: 0.042512 0.002100 No + +---------------------------------------------------------------------- + Iteration: 66 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7585 -1.2352 0.3182 +1 C 1.2990 0.0420 -0.0314 +2 C -1.1295 1.8425 0.8853 +3 C 1.9859 -0.4377 1.2363 +4 C 2.2706 0.4167 -1.1358 +5 N 0.3198 -0.9447 -0.5169 +6 N -2.0384 -1.4280 -0.2543 +7 O -1.6278 1.6750 -0.3728 +8 H -2.1412 0.8511 -0.3764 +9 H 0.0153 -0.6918 -1.4492 +10 H -0.5822 -1.6206 1.3082 +11 H 0.7595 0.9525 0.2453 +12 H -2.5886 -2.1457 0.2024 +13 H -2.0460 -1.6041 -1.2532 +14 H -0.4618 2.6859 1.0002 +15 H -1.6795 1.4287 1.7182 +16 H 2.7653 0.2720 1.5159 +17 H 1.7299 0.7188 -2.0363 +18 H 2.4386 -1.4229 1.1150 +19 H 1.2763 -0.4789 2.0643 +20 H 2.8563 1.2783 -0.8111 +21 H 2.9571 -0.3904 -1.3934 + + +Energy: -383.525468 Convergence criteria Is converged +Maximum Force: 0.007599 0.002850 No +RMS Force: 0.004007 0.001900 No +Maximum Displacement: 0.001910 0.003150 Yes +RMS Displacement: 0.000980 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 67 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7586 -1.2337 0.3184 +1 C 1.2992 0.0420 -0.0313 +2 C -1.1305 1.8419 0.8853 +3 C 1.9860 -0.4378 1.2363 +4 C 2.2706 0.4164 -1.1358 +5 N 0.3193 -0.9440 -0.5165 +6 N -2.0381 -1.4270 -0.2546 +7 O -1.6281 1.6746 -0.3725 +8 H -2.1412 0.8511 -0.3765 +9 H 0.0151 -0.6918 -1.4490 +10 H -0.5819 -1.6214 1.3078 +11 H 0.7592 0.9523 0.2451 +12 H -2.5878 -2.1446 0.2025 +13 H -2.0448 -1.6045 -1.2528 +14 H -0.4630 2.6856 1.0001 +15 H -1.6794 1.4293 1.7184 +16 H 2.7654 0.2720 1.5160 +17 H 1.7300 0.7185 -2.0364 +18 H 2.4386 -1.4230 1.1144 +19 H 1.2763 -0.4792 2.0643 +20 H 2.8567 1.2779 -0.8113 +21 H 2.9570 -0.3909 -1.3934 + + +Energy: -383.525537 Convergence criteria Is converged +Maximum Force: 0.007243 0.002850 No +RMS Force: 0.003800 0.001900 No +Maximum Displacement: 0.001520 0.003150 Yes +RMS Displacement: 0.000801 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 68 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7588 -1.2322 0.3187 +1 C 1.2993 0.0420 -0.0312 +2 C -1.1313 1.8414 0.8853 +3 C 1.9861 -0.4379 1.2363 +4 C 2.2707 0.4160 -1.1358 +5 N 0.3190 -0.9434 -0.5162 +6 N -2.0378 -1.4260 -0.2547 +7 O -1.6284 1.6743 -0.3723 +8 H -2.1412 0.8509 -0.3766 +9 H 0.0149 -0.6917 -1.4488 +10 H -0.5816 -1.6222 1.3074 +11 H 0.7590 0.9522 0.2450 +12 H -2.5871 -2.1436 0.2025 +13 H -2.0436 -1.6049 -1.2526 +14 H -0.4643 2.6854 0.9999 +15 H -1.6794 1.4298 1.7187 +16 H 2.7655 0.2719 1.5161 +17 H 1.7301 0.7183 -2.0364 +18 H 2.4386 -1.4231 1.1138 +19 H 1.2764 -0.4796 2.0642 +20 H 2.8570 1.2775 -0.8115 +21 H 2.9568 -0.3915 -1.3933 + + +Energy: -383.525599 Convergence criteria Is converged +Maximum Force: 0.007113 0.002850 No +RMS Force: 0.003699 0.001900 No +Maximum Displacement: 0.001449 0.003150 Yes +RMS Displacement: 0.000760 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 69 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7589 -1.2308 0.3191 +1 C 1.2994 0.0421 -0.0312 +2 C -1.1320 1.8410 0.8854 +3 C 1.9862 -0.4380 1.2363 +4 C 2.2708 0.4157 -1.1358 +5 N 0.3187 -0.9428 -0.5159 +6 N -2.0376 -1.4250 -0.2549 +7 O -1.6287 1.6741 -0.3721 +8 H -2.1413 0.8506 -0.3768 +9 H 0.0147 -0.6916 -1.4486 +10 H -0.5814 -1.6230 1.3069 +11 H 0.7587 0.9520 0.2448 +12 H -2.5864 -2.1426 0.2026 +13 H -2.0425 -1.6053 -1.2524 +14 H -0.4655 2.6851 0.9998 +15 H -1.6796 1.4302 1.7191 +16 H 2.7657 0.2718 1.5161 +17 H 1.7303 0.7181 -2.0364 +18 H 2.4386 -1.4232 1.1132 +19 H 1.2765 -0.4799 2.0642 +20 H 2.8574 1.2771 -0.8117 +21 H 2.9567 -0.3921 -1.3933 + + +Energy: -383.525659 Convergence criteria Is converged +Maximum Force: 0.007045 0.002850 No +RMS Force: 0.003627 0.001900 No +Maximum Displacement: 0.001423 0.003150 Yes +RMS Displacement: 0.000740 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 70 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7560 -1.2501 0.3167 +1 C 1.2976 0.0403 -0.0312 +2 C -1.1397 1.8821 0.8917 +3 C 1.9854 -0.4397 1.2353 +4 C 2.2699 0.4141 -1.1353 +5 N 0.3198 -0.9477 -0.5174 +6 N -2.0350 -1.4379 -0.2600 +7 O -1.6202 1.6782 -0.3696 +8 H -2.1254 0.8499 -0.3631 +9 H 0.0127 -0.6939 -1.4484 +10 H -0.5767 -1.6518 1.3005 +11 H 0.7550 0.9493 0.2443 +12 H -2.5887 -2.1505 0.1962 +13 H -2.0429 -1.6163 -1.2557 +14 H -0.4806 2.7301 0.9994 +15 H -1.6747 1.4475 1.7248 +16 H 2.7643 0.2706 1.5150 +17 H 1.7294 0.7170 -2.0357 +18 H 2.4381 -1.4246 1.1103 +19 H 1.2764 -0.4828 2.0635 +20 H 2.8566 1.2752 -0.8106 +21 H 2.9547 -0.3952 -1.3921 + + +Energy: -383.525547 Convergence criteria Is converged +Maximum Force: 0.008459 0.002850 No +RMS Force: 0.004466 0.001900 No +Maximum Displacement: 0.044951 0.003150 No +RMS Displacement: 0.017547 0.002100 No + +---------------------------------------------------------------------- + Iteration: 71 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7560 -1.2488 0.3168 +1 C 1.2975 0.0405 -0.0310 +2 C -1.1414 1.8807 0.8912 +3 C 1.9855 -0.4398 1.2353 +4 C 2.2699 0.4138 -1.1353 +5 N 0.3195 -0.9473 -0.5171 +6 N -2.0346 -1.4364 -0.2596 +7 O -1.6202 1.6783 -0.3688 +8 H -2.1254 0.8497 -0.3632 +9 H 0.0125 -0.6938 -1.4482 +10 H -0.5765 -1.6526 1.3000 +11 H 0.7549 0.9493 0.2442 +12 H -2.5882 -2.1499 0.1965 +13 H -2.0417 -1.6168 -1.2563 +14 H -0.4816 2.7302 0.9993 +15 H -1.6744 1.4482 1.7248 +16 H 2.7644 0.2705 1.5151 +17 H 1.7295 0.7167 -2.0358 +18 H 2.4381 -1.4247 1.1098 +19 H 1.2764 -0.4832 2.0635 +20 H 2.8570 1.2748 -0.8108 +21 H 2.9545 -0.3956 -1.3920 + + +Energy: -383.525625 Convergence criteria Is converged +Maximum Force: 0.006460 0.002850 No +RMS Force: 0.003731 0.001900 No +Maximum Displacement: 0.001692 0.003150 Yes +RMS Displacement: 0.000893 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 72 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7561 -1.2475 0.3172 +1 C 1.2974 0.0406 -0.0309 +2 C -1.1423 1.8800 0.8910 +3 C 1.9856 -0.4399 1.2353 +4 C 2.2699 0.4136 -1.1353 +5 N 0.3192 -0.9468 -0.5169 +6 N -2.0344 -1.4352 -0.2596 +7 O -1.6204 1.6781 -0.3683 +8 H -2.1253 0.8496 -0.3632 +9 H 0.0124 -0.6937 -1.4480 +10 H -0.5763 -1.6534 1.2995 +11 H 0.7547 0.9493 0.2441 +12 H -2.5877 -2.1491 0.1968 +13 H -2.0404 -1.6172 -1.2565 +14 H -0.4827 2.7300 0.9992 +15 H -1.6743 1.4488 1.7250 +16 H 2.7646 0.2704 1.5151 +17 H 1.7297 0.7164 -2.0358 +18 H 2.4382 -1.4248 1.1093 +19 H 1.2765 -0.4836 2.0635 +20 H 2.8573 1.2743 -0.8110 +21 H 2.9543 -0.3961 -1.3920 + + +Energy: -383.525685 Convergence criteria Is converged +Maximum Force: 0.006338 0.002850 No +RMS Force: 0.003561 0.001900 No +Maximum Displacement: 0.001292 0.003150 Yes +RMS Displacement: 0.000746 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 73 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7561 -1.2462 0.3176 +1 C 1.2974 0.0407 -0.0308 +2 C -1.1429 1.8795 0.8909 +3 C 1.9857 -0.4400 1.2353 +4 C 2.2699 0.4133 -1.1353 +5 N 0.3190 -0.9464 -0.5167 +6 N -2.0343 -1.4341 -0.2596 +7 O -1.6207 1.6779 -0.3681 +8 H -2.1253 0.8494 -0.3633 +9 H 0.0122 -0.6936 -1.4478 +10 H -0.5760 -1.6542 1.2990 +11 H 0.7546 0.9493 0.2440 +12 H -2.5871 -2.1483 0.1971 +13 H -2.0391 -1.6176 -1.2565 +14 H -0.4839 2.7297 0.9990 +15 H -1.6743 1.4493 1.7253 +16 H 2.7647 0.2703 1.5152 +17 H 1.7298 0.7162 -2.0359 +18 H 2.4382 -1.4248 1.1087 +19 H 1.2766 -0.4840 2.0635 +20 H 2.8577 1.2739 -0.8112 +21 H 2.9541 -0.3966 -1.3919 + + +Energy: -383.525740 Convergence criteria Is converged +Maximum Force: 0.006255 0.002850 No +RMS Force: 0.003476 0.001900 No +Maximum Displacement: 0.001268 0.003150 Yes +RMS Displacement: 0.000712 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 74 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7562 -1.2450 0.3180 +1 C 1.2973 0.0408 -0.0307 +2 C -1.1434 1.8791 0.8908 +3 C 1.9858 -0.4401 1.2353 +4 C 2.2700 0.4130 -1.1353 +5 N 0.3188 -0.9459 -0.5165 +6 N -2.0342 -1.4330 -0.2597 +7 O -1.6211 1.6777 -0.3680 +8 H -2.1254 0.8491 -0.3635 +9 H 0.0120 -0.6935 -1.4477 +10 H -0.5758 -1.6550 1.2985 +11 H 0.7545 0.9494 0.2440 +12 H -2.5866 -2.1474 0.1973 +13 H -2.0379 -1.6180 -1.2565 +14 H -0.4851 2.7295 0.9989 +15 H -1.6744 1.4497 1.7257 +16 H 2.7648 0.2701 1.5153 +17 H 1.7299 0.7159 -2.0359 +18 H 2.4383 -1.4249 1.1082 +19 H 1.2767 -0.4843 2.0634 +20 H 2.8580 1.2735 -0.8114 +21 H 2.9539 -0.3971 -1.3918 + + +Energy: -383.525792 Convergence criteria Is converged +Maximum Force: 0.006185 0.002850 No +RMS Force: 0.003415 0.001900 No +Maximum Displacement: 0.001251 0.003150 Yes +RMS Displacement: 0.000695 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 75 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7498 -1.2808 0.3171 +1 C 1.2930 0.0378 -0.0300 +2 C -1.1804 1.9817 0.9059 +3 C 1.9855 -0.4461 1.2323 +4 C 2.2688 0.4052 -1.1343 +5 N 0.3201 -0.9555 -0.5177 +6 N -2.0287 -1.4485 -0.2712 +7 O -1.6055 1.6879 -0.3568 +8 H -2.0851 0.8435 -0.3301 +9 H 0.0052 -0.6977 -1.4446 +10 H -0.5620 -1.7408 1.2772 +11 H 0.7522 0.9478 0.2386 +12 H -2.5858 -2.1600 0.1838 +13 H -2.0230 -1.6523 -1.2656 +14 H -0.5356 2.8412 0.9972 +15 H -1.6681 1.5003 1.7433 +16 H 2.7639 0.2647 1.5135 +17 H 1.7304 0.7097 -2.0353 +18 H 2.4380 -1.4297 1.0947 +19 H 1.2778 -0.4971 2.0608 +20 H 2.8614 1.2631 -0.8114 +21 H 2.9475 -0.4106 -1.3890 + + +Energy: -383.526115 Convergence criteria Is converged +Maximum Force: 0.010145 0.002850 No +RMS Force: 0.004553 0.001900 No +Maximum Displacement: 0.111705 0.003150 No +RMS Displacement: 0.045730 0.002100 No + +---------------------------------------------------------------------- + Iteration: 76 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7498 -1.2799 0.3172 +1 C 1.2931 0.0377 -0.0300 +2 C -1.1821 1.9796 0.9053 +3 C 1.9855 -0.4461 1.2323 +4 C 2.2687 0.4050 -1.1343 +5 N 0.3198 -0.9552 -0.5173 +6 N -2.0283 -1.4478 -0.2712 +7 O -1.6055 1.6879 -0.3559 +8 H -2.0848 0.8436 -0.3300 +9 H 0.0051 -0.6975 -1.4444 +10 H -0.5618 -1.7413 1.2762 +11 H 0.7519 0.9480 0.2388 +12 H -2.5855 -2.1591 0.1842 +13 H -2.0218 -1.6524 -1.2655 +14 H -0.5366 2.8413 0.9970 +15 H -1.6675 1.5013 1.7431 +16 H 2.7640 0.2645 1.5136 +17 H 1.7305 0.7094 -2.0354 +18 H 2.4381 -1.4297 1.0944 +19 H 1.2779 -0.4976 2.0609 +20 H 2.8617 1.2626 -0.8116 +21 H 2.9472 -0.4109 -1.3889 + + +Energy: -383.526194 Convergence criteria Is converged +Maximum Force: 0.006216 0.002850 No +RMS Force: 0.003561 0.001900 No +Maximum Displacement: 0.002029 0.003150 Yes +RMS Displacement: 0.000911 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 77 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7499 -1.2790 0.3174 +1 C 1.2931 0.0378 -0.0299 +2 C -1.1828 1.9786 0.9049 +3 C 1.9855 -0.4462 1.2323 +4 C 2.2686 0.4048 -1.1343 +5 N 0.3195 -0.9548 -0.5170 +6 N -2.0280 -1.4472 -0.2713 +7 O -1.6058 1.6878 -0.3554 +8 H -2.0846 0.8437 -0.3299 +9 H 0.0050 -0.6974 -1.4443 +10 H -0.5617 -1.7418 1.2754 +11 H 0.7517 0.9482 0.2389 +12 H -2.5852 -2.1582 0.1847 +13 H -2.0205 -1.6526 -1.2654 +14 H -0.5378 2.8409 0.9968 +15 H -1.6671 1.5020 1.7432 +16 H 2.7641 0.2643 1.5136 +17 H 1.7307 0.7092 -2.0355 +18 H 2.4382 -1.4297 1.0940 +19 H 1.2780 -0.4980 2.0610 +20 H 2.8620 1.2622 -0.8118 +21 H 2.9469 -0.4113 -1.3888 + + +Energy: -383.526247 Convergence criteria Is converged +Maximum Force: 0.006297 0.002850 No +RMS Force: 0.003304 0.001900 No +Maximum Displacement: 0.001243 0.003150 Yes +RMS Displacement: 0.000712 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 78 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7499 -1.2780 0.3176 +1 C 1.2931 0.0379 -0.0299 +2 C -1.1833 1.9779 0.9046 +3 C 1.9854 -0.4462 1.2322 +4 C 2.2686 0.4046 -1.1343 +5 N 0.3193 -0.9544 -0.5168 +6 N -2.0277 -1.4465 -0.2714 +7 O -1.6061 1.6877 -0.3552 +8 H -2.0844 0.8437 -0.3298 +9 H 0.0049 -0.6973 -1.4441 +10 H -0.5615 -1.7423 1.2746 +11 H 0.7515 0.9484 0.2391 +12 H -2.5849 -2.1573 0.1851 +13 H -2.0193 -1.6527 -1.2653 +14 H -0.5391 2.8405 0.9965 +15 H -1.6669 1.5025 1.7434 +16 H 2.7641 0.2641 1.5137 +17 H 1.7308 0.7089 -2.0356 +18 H 2.4383 -1.4296 1.0936 +19 H 1.2781 -0.4984 2.0610 +20 H 2.8623 1.2618 -0.8120 +21 H 2.9466 -0.4116 -1.3887 + + +Energy: -383.526294 Convergence criteria Is converged +Maximum Force: 0.006031 0.002850 No +RMS Force: 0.003174 0.001900 No +Maximum Displacement: 0.001259 0.003150 Yes +RMS Displacement: 0.000661 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 79 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7500 -1.2771 0.3178 +1 C 1.2930 0.0381 -0.0298 +2 C -1.1836 1.9773 0.9045 +3 C 1.9854 -0.4463 1.2322 +4 C 2.2685 0.4044 -1.1344 +5 N 0.3192 -0.9540 -0.5166 +6 N -2.0274 -1.4459 -0.2715 +7 O -1.6065 1.6877 -0.3551 +8 H -2.0844 0.8435 -0.3298 +9 H 0.0048 -0.6971 -1.4440 +10 H -0.5613 -1.7429 1.2738 +11 H 0.7513 0.9486 0.2392 +12 H -2.5846 -2.1563 0.1855 +13 H -2.0181 -1.6529 -1.2652 +14 H -0.5403 2.8401 0.9963 +15 H -1.6668 1.5029 1.7438 +16 H 2.7642 0.2639 1.5138 +17 H 1.7309 0.7087 -2.0357 +18 H 2.4383 -1.4296 1.0933 +19 H 1.2782 -0.4988 2.0611 +20 H 2.8627 1.2613 -0.8121 +21 H 2.9463 -0.4120 -1.3886 + + +Energy: -383.526338 Convergence criteria Is converged +Maximum Force: 0.005775 0.002850 No +RMS Force: 0.003085 0.001900 No +Maximum Displacement: 0.001206 0.003150 Yes +RMS Displacement: 0.000635 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 80 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7450 -1.3034 0.3200 +1 C 1.2868 0.0347 -0.0285 +2 C -1.2247 2.0817 0.9184 +3 C 1.9849 -0.4534 1.2291 +4 C 2.2656 0.3949 -1.1327 +5 N 0.3194 -0.9637 -0.5178 +6 N -2.0160 -1.4663 -0.2861 +7 O -1.5901 1.6973 -0.3397 +8 H -2.0401 0.8368 -0.2934 +9 H -0.0028 -0.7005 -1.4411 +10 H -0.5441 -1.8403 1.2432 +11 H 0.7448 0.9458 0.2350 +12 H -2.5837 -2.1628 0.1779 +13 H -1.9941 -1.6878 -1.2775 +14 H -0.6033 2.9608 0.9931 +15 H -1.6578 1.5636 1.7642 +16 H 2.7638 0.2565 1.5127 +17 H 1.7325 0.7002 -2.0358 +18 H 2.4392 -1.4346 1.0771 +19 H 1.2795 -0.5149 2.0587 +20 H 2.8682 1.2468 -0.8136 +21 H 2.9368 -0.4278 -1.3846 + + +Energy: -383.526707 Convergence criteria Is converged +Maximum Force: 0.012568 0.002850 No +RMS Force: 0.005066 0.001900 No +Maximum Displacement: 0.120607 0.003150 No +RMS Displacement: 0.050176 0.002100 No + +---------------------------------------------------------------------- + Iteration: 81 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7448 -1.3032 0.3204 +1 C 1.2871 0.0347 -0.0286 +2 C -1.2265 2.0792 0.9175 +3 C 1.9847 -0.4534 1.2291 +4 C 2.2656 0.3948 -1.1328 +5 N 0.3192 -0.9632 -0.5173 +6 N -2.0156 -1.4658 -0.2858 +7 O -1.5900 1.6978 -0.3387 +8 H -2.0396 0.8373 -0.2929 +9 H -0.0029 -0.7003 -1.4408 +10 H -0.5441 -1.8400 1.2416 +11 H 0.7445 0.9460 0.2352 +12 H -2.5837 -2.1619 0.1781 +13 H -1.9931 -1.6880 -1.2772 +14 H -0.6043 2.9604 0.9926 +15 H -1.6570 1.5646 1.7639 +16 H 2.7637 0.2563 1.5127 +17 H 1.7325 0.7001 -2.0360 +18 H 2.4392 -1.4345 1.0769 +19 H 1.2797 -0.5154 2.0588 +20 H 2.8685 1.2465 -0.8136 +21 H 2.9365 -0.4282 -1.3845 + + +Energy: -383.526801 Convergence criteria Is converged +Maximum Force: 0.006716 0.002850 No +RMS Force: 0.003703 0.001900 No +Maximum Displacement: 0.002514 0.003150 Yes +RMS Displacement: 0.001013 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 82 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7446 -1.3029 0.3204 +1 C 1.2872 0.0348 -0.0286 +2 C -1.2272 2.0779 0.9171 +3 C 1.9847 -0.4535 1.2290 +4 C 2.2656 0.3947 -1.1329 +5 N 0.3190 -0.9627 -0.5169 +6 N -2.0152 -1.4652 -0.2857 +7 O -1.5901 1.6979 -0.3383 +8 H -2.0393 0.8378 -0.2925 +9 H -0.0030 -0.7002 -1.4406 +10 H -0.5440 -1.8400 1.2403 +11 H 0.7444 0.9462 0.2355 +12 H -2.5836 -2.1610 0.1784 +13 H -1.9921 -1.6882 -1.2769 +14 H -0.6057 2.9596 0.9920 +15 H -1.6565 1.5653 1.7640 +16 H 2.7637 0.2560 1.5128 +17 H 1.7325 0.6999 -2.0362 +18 H 2.4393 -1.4344 1.0767 +19 H 1.2798 -0.5158 2.0589 +20 H 2.8687 1.2461 -0.8137 +21 H 2.9362 -0.4286 -1.3844 + + +Energy: -383.526857 Convergence criteria Is converged +Maximum Force: 0.006662 0.002850 No +RMS Force: 0.003258 0.001900 No +Maximum Displacement: 0.001343 0.003150 Yes +RMS Displacement: 0.000741 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 83 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7445 -1.3025 0.3204 +1 C 1.2873 0.0350 -0.0285 +2 C -1.2276 2.0770 0.9168 +3 C 1.9846 -0.4535 1.2290 +4 C 2.2656 0.3946 -1.1330 +5 N 0.3189 -0.9622 -0.5166 +6 N -2.0149 -1.4647 -0.2856 +7 O -1.5903 1.6980 -0.3381 +8 H -2.0390 0.8380 -0.2922 +9 H -0.0031 -0.7000 -1.4403 +10 H -0.5439 -1.8401 1.2393 +11 H 0.7443 0.9463 0.2357 +12 H -2.5836 -2.1602 0.1786 +13 H -1.9912 -1.6884 -1.2766 +14 H -0.6070 2.9588 0.9915 +15 H -1.6561 1.5659 1.7642 +16 H 2.7637 0.2558 1.5129 +17 H 1.7326 0.6997 -2.0363 +18 H 2.4393 -1.4343 1.0765 +19 H 1.2799 -0.5162 2.0591 +20 H 2.8689 1.2458 -0.8138 +21 H 2.9359 -0.4290 -1.3842 + + +Energy: -383.526902 Convergence criteria Is converged +Maximum Force: 0.006264 0.002850 No +RMS Force: 0.003007 0.001900 No +Maximum Displacement: 0.001332 0.003150 Yes +RMS Displacement: 0.000652 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 84 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7445 -1.3020 0.3204 +1 C 1.2873 0.0352 -0.0285 +2 C -1.2279 2.0763 0.9165 +3 C 1.9846 -0.4536 1.2290 +4 C 2.2656 0.3944 -1.1331 +5 N 0.3188 -0.9617 -0.5164 +6 N -2.0146 -1.4642 -0.2855 +7 O -1.5906 1.6981 -0.3381 +8 H -2.0387 0.8382 -0.2919 +9 H -0.0031 -0.6998 -1.4401 +10 H -0.5437 -1.8402 1.2385 +11 H 0.7442 0.9464 0.2359 +12 H -2.5836 -2.1593 0.1788 +13 H -1.9903 -1.6886 -1.2763 +14 H -0.6082 2.9581 0.9910 +15 H -1.6559 1.5663 1.7645 +16 H 2.7636 0.2556 1.5129 +17 H 1.7326 0.6995 -2.0365 +18 H 2.4394 -1.4342 1.0762 +19 H 1.2801 -0.5167 2.0592 +20 H 2.8692 1.2455 -0.8139 +21 H 2.9356 -0.4294 -1.3841 + + +Energy: -383.526941 Convergence criteria Is converged +Maximum Force: 0.005832 0.002850 No +RMS Force: 0.002833 0.001900 No +Maximum Displacement: 0.001253 0.003150 Yes +RMS Displacement: 0.000601 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 85 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7389 -1.3361 0.3167 +1 C 1.2836 0.0353 -0.0272 +2 C -1.2428 2.1297 0.9212 +3 C 1.9831 -0.4560 1.2280 +4 C 2.2636 0.3918 -1.1327 +5 N 0.3198 -0.9659 -0.5179 +6 N -2.0130 -1.4764 -0.2909 +7 O -1.5801 1.7050 -0.3321 +8 H -2.0163 0.8380 -0.2709 +9 H -0.0060 -0.7017 -1.4389 +10 H -0.5372 -1.8792 1.2246 +11 H 0.7414 0.9470 0.2371 +12 H -2.5885 -2.1666 0.1727 +13 H -1.9849 -1.7052 -1.2810 +14 H -0.6338 3.0172 0.9878 +15 H -1.6460 1.5907 1.7711 +16 H 2.7623 0.2523 1.5125 +17 H 1.7324 0.6969 -2.0373 +18 H 2.4394 -1.4352 1.0713 +19 H 1.2809 -0.5236 2.0597 +20 H 2.8703 1.2406 -0.8136 +21 H 2.9309 -0.4352 -1.3819 + + +Energy: -383.526714 Convergence criteria Is converged +Maximum Force: 0.015937 0.002850 No +RMS Force: 0.006383 0.001900 No +Maximum Displacement: 0.059063 0.003150 No +RMS Displacement: 0.024267 0.002100 No + +---------------------------------------------------------------------- + Iteration: 86 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7388 -1.3341 0.3146 +1 C 1.2836 0.0351 -0.0272 +2 C -1.2449 2.1265 0.9207 +3 C 1.9830 -0.4561 1.2280 +4 C 2.2635 0.3917 -1.1326 +5 N 0.3193 -0.9658 -0.5171 +6 N -2.0122 -1.4759 -0.2905 +7 O -1.5799 1.7055 -0.3310 +8 H -2.0158 0.8387 -0.2706 +9 H -0.0062 -0.7014 -1.4387 +10 H -0.5367 -1.8801 1.2250 +11 H 0.7412 0.9471 0.2373 +12 H -2.5886 -2.1658 0.1729 +13 H -1.9841 -1.7054 -1.2807 +14 H -0.6347 3.0168 0.9872 +15 H -1.6449 1.5922 1.7706 +16 H 2.7623 0.2521 1.5126 +17 H 1.7324 0.6967 -2.0373 +18 H 2.4394 -1.4352 1.0710 +19 H 1.2810 -0.5240 2.0598 +20 H 2.8705 1.2404 -0.8137 +21 H 2.9305 -0.4356 -1.3817 + + +Energy: -383.526850 Convergence criteria Is converged +Maximum Force: 0.007452 0.002850 No +RMS Force: 0.003874 0.001900 No +Maximum Displacement: 0.003187 0.003150 No +RMS Displacement: 0.001277 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 87 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7387 -1.3328 0.3142 +1 C 1.2836 0.0351 -0.0271 +2 C -1.2458 2.1250 0.9203 +3 C 1.9830 -0.4561 1.2281 +4 C 2.2634 0.3916 -1.1326 +5 N 0.3192 -0.9655 -0.5170 +6 N -2.0118 -1.4755 -0.2906 +7 O -1.5800 1.7056 -0.3305 +8 H -2.0154 0.8392 -0.2703 +9 H -0.0062 -0.7013 -1.4385 +10 H -0.5364 -1.8806 1.2246 +11 H 0.7411 0.9472 0.2375 +12 H -2.5885 -2.1649 0.1731 +13 H -1.9835 -1.7055 -1.2805 +14 H -0.6360 3.0159 0.9866 +15 H -1.6443 1.5931 1.7706 +16 H 2.7623 0.2520 1.5127 +17 H 1.7324 0.6965 -2.0374 +18 H 2.4395 -1.4351 1.0708 +19 H 1.2810 -0.5244 2.0599 +20 H 2.8707 1.2401 -0.8138 +21 H 2.9302 -0.4359 -1.3816 + + +Energy: -383.526910 Convergence criteria Is converged +Maximum Force: 0.006649 0.002850 No +RMS Force: 0.003295 0.001900 No +Maximum Displacement: 0.001490 0.003150 Yes +RMS Displacement: 0.000775 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 88 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7386 -1.3317 0.3142 +1 C 1.2836 0.0351 -0.0270 +2 C -1.2463 2.1241 0.9200 +3 C 1.9830 -0.4562 1.2281 +4 C 2.2633 0.3914 -1.1326 +5 N 0.3191 -0.9651 -0.5170 +6 N -2.0114 -1.4751 -0.2907 +7 O -1.5802 1.7057 -0.3304 +8 H -2.0151 0.8396 -0.2701 +9 H -0.0063 -0.7011 -1.4384 +10 H -0.5361 -1.8809 1.2241 +11 H 0.7410 0.9472 0.2376 +12 H -2.5884 -2.1641 0.1733 +13 H -1.9828 -1.7057 -1.2803 +14 H -0.6373 3.0149 0.9860 +15 H -1.6438 1.5937 1.7709 +16 H 2.7623 0.2519 1.5128 +17 H 1.7325 0.6964 -2.0375 +18 H 2.4395 -1.4351 1.0705 +19 H 1.2811 -0.5248 2.0600 +20 H 2.8709 1.2398 -0.8139 +21 H 2.9298 -0.4363 -1.3814 + + +Energy: -383.526956 Convergence criteria Is converged +Maximum Force: 0.006242 0.002850 No +RMS Force: 0.003026 0.001900 No +Maximum Displacement: 0.001330 0.003150 Yes +RMS Displacement: 0.000659 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 89 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7386 -1.3308 0.3143 +1 C 1.2836 0.0352 -0.0269 +2 C -1.2466 2.1233 0.9198 +3 C 1.9830 -0.4563 1.2281 +4 C 2.2633 0.3913 -1.1326 +5 N 0.3191 -0.9648 -0.5170 +6 N -2.0110 -1.4747 -0.2908 +7 O -1.5804 1.7058 -0.3303 +8 H -2.0149 0.8397 -0.2699 +9 H -0.0064 -0.7009 -1.4383 +10 H -0.5358 -1.8812 1.2235 +11 H 0.7410 0.9472 0.2378 +12 H -2.5883 -2.1632 0.1735 +13 H -1.9822 -1.7059 -1.2801 +14 H -0.6386 3.0141 0.9855 +15 H -1.6434 1.5943 1.7713 +16 H 2.7623 0.2518 1.5130 +17 H 1.7325 0.6962 -2.0375 +18 H 2.4396 -1.4351 1.0703 +19 H 1.2812 -0.5252 2.0601 +20 H 2.8711 1.2395 -0.8141 +21 H 2.9295 -0.4366 -1.3813 + + +Energy: -383.526995 Convergence criteria Is converged +Maximum Force: 0.005775 0.002850 No +RMS Force: 0.002846 0.001900 No +Maximum Displacement: 0.001248 0.003150 Yes +RMS Displacement: 0.000605 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 90 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7355 -1.3497 0.3143 +1 C 1.2815 0.0345 -0.0264 +2 C -1.2592 2.1642 0.9246 +3 C 1.9823 -0.4586 1.2271 +4 C 2.2623 0.3888 -1.1323 +5 N 0.3200 -0.9685 -0.5180 +6 N -2.0084 -1.4843 -0.2952 +7 O -1.5732 1.7104 -0.3257 +8 H -1.9983 0.8385 -0.2550 +9 H -0.0087 -0.7022 -1.4372 +10 H -0.5305 -1.9128 1.2120 +11 H 0.7392 0.9465 0.2372 +12 H -2.5905 -2.1681 0.1694 +13 H -1.9769 -1.7184 -1.2842 +14 H -0.6590 3.0587 0.9837 +15 H -1.6391 1.6143 1.7779 +16 H 2.7615 0.2493 1.5124 +17 H 1.7325 0.6939 -2.0378 +18 H 2.4397 -1.4364 1.0660 +19 H 1.2817 -0.5304 2.0596 +20 H 2.8722 1.2355 -0.8139 +21 H 2.9263 -0.4415 -1.3799 + + +Energy: -383.526797 Convergence criteria Is converged +Maximum Force: 0.016340 0.002850 No +RMS Force: 0.006065 0.001900 No +Maximum Displacement: 0.044606 0.003150 No +RMS Displacement: 0.018310 0.002100 No + +---------------------------------------------------------------------- + Iteration: 91 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7353 -1.3480 0.3130 +1 C 1.2815 0.0342 -0.0264 +2 C -1.2612 2.1609 0.9238 +3 C 1.9823 -0.4586 1.2272 +4 C 2.2622 0.3886 -1.1323 +5 N 0.3196 -0.9684 -0.5174 +6 N -2.0077 -1.4839 -0.2950 +7 O -1.5730 1.7110 -0.3244 +8 H -1.9978 0.8393 -0.2547 +9 H -0.0088 -0.7020 -1.4372 +10 H -0.5301 -1.9134 1.2120 +11 H 0.7391 0.9466 0.2374 +12 H -2.5905 -2.1673 0.1696 +13 H -1.9763 -1.7186 -1.2840 +14 H -0.6599 3.0582 0.9830 +15 H -1.6380 1.6158 1.7775 +16 H 2.7615 0.2492 1.5126 +17 H 1.7325 0.6938 -2.0379 +18 H 2.4398 -1.4364 1.0658 +19 H 1.2817 -0.5308 2.0597 +20 H 2.8724 1.2352 -0.8140 +21 H 2.9259 -0.4418 -1.3797 + + +Energy: -383.526923 Convergence criteria Is converged +Maximum Force: 0.007740 0.002850 No +RMS Force: 0.003894 0.001900 No +Maximum Displacement: 0.003268 0.003150 No +RMS Displacement: 0.001213 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 92 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7352 -1.3468 0.3127 +1 C 1.2816 0.0342 -0.0263 +2 C -1.2621 2.1594 0.9233 +3 C 1.9823 -0.4587 1.2272 +4 C 2.2621 0.3885 -1.1322 +5 N 0.3195 -0.9681 -0.5174 +6 N -2.0073 -1.4835 -0.2951 +7 O -1.5730 1.7112 -0.3238 +8 H -1.9974 0.8399 -0.2544 +9 H -0.0089 -0.7018 -1.4370 +10 H -0.5297 -1.9137 1.2115 +11 H 0.7390 0.9466 0.2375 +12 H -2.5904 -2.1664 0.1699 +13 H -1.9758 -1.7188 -1.2837 +14 H -0.6612 3.0571 0.9824 +15 H -1.6373 1.6167 1.7775 +16 H 2.7615 0.2491 1.5127 +17 H 1.7325 0.6936 -2.0379 +18 H 2.4398 -1.4365 1.0655 +19 H 1.2818 -0.5312 2.0598 +20 H 2.8726 1.2350 -0.8142 +21 H 2.9256 -0.4421 -1.3796 + + +Energy: -383.526984 Convergence criteria Is converged +Maximum Force: 0.006542 0.002850 No +RMS Force: 0.003320 0.001900 No +Maximum Displacement: 0.001548 0.003150 Yes +RMS Displacement: 0.000779 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 93 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7352 -1.3457 0.3128 +1 C 1.2816 0.0342 -0.0262 +2 C -1.2626 2.1584 0.9230 +3 C 1.9823 -0.4588 1.2273 +4 C 2.2620 0.3883 -1.1322 +5 N 0.3195 -0.9678 -0.5174 +6 N -2.0069 -1.4831 -0.2952 +7 O -1.5732 1.7112 -0.3236 +8 H -1.9972 0.8403 -0.2542 +9 H -0.0090 -0.7016 -1.4369 +10 H -0.5294 -1.9139 1.2110 +11 H 0.7389 0.9466 0.2377 +12 H -2.5903 -2.1656 0.1701 +13 H -1.9752 -1.7190 -1.2836 +14 H -0.6625 3.0559 0.9818 +15 H -1.6368 1.6174 1.7778 +16 H 2.7615 0.2490 1.5128 +17 H 1.7326 0.6935 -2.0379 +18 H 2.4399 -1.4365 1.0653 +19 H 1.2818 -0.5316 2.0599 +20 H 2.8728 1.2347 -0.8143 +21 H 2.9252 -0.4424 -1.3795 + + +Energy: -383.527030 Convergence criteria Is converged +Maximum Force: 0.006108 0.002850 No +RMS Force: 0.003029 0.001900 No +Maximum Displacement: 0.001308 0.003150 Yes +RMS Displacement: 0.000664 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 94 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7351 -1.3448 0.3129 +1 C 1.2816 0.0342 -0.0262 +2 C -1.2630 2.1575 0.9228 +3 C 1.9823 -0.4589 1.2273 +4 C 2.2619 0.3882 -1.1321 +5 N 0.3195 -0.9675 -0.5174 +6 N -2.0065 -1.4827 -0.2952 +7 O -1.5734 1.7113 -0.3236 +8 H -1.9970 0.8406 -0.2541 +9 H -0.0091 -0.7013 -1.4368 +10 H -0.5291 -1.9141 1.2104 +11 H 0.7388 0.9466 0.2378 +12 H -2.5902 -2.1648 0.1703 +13 H -1.9746 -1.7191 -1.2834 +14 H -0.6638 3.0550 0.9812 +15 H -1.6364 1.6179 1.7782 +16 H 2.7615 0.2489 1.5130 +17 H 1.7326 0.6934 -2.0380 +18 H 2.4400 -1.4365 1.0651 +19 H 1.2819 -0.5319 2.0600 +20 H 2.8730 1.2344 -0.8144 +21 H 2.9249 -0.4428 -1.3793 + + +Energy: -383.527069 Convergence criteria Is converged +Maximum Force: 0.005621 0.002850 No +RMS Force: 0.002830 0.001900 No +Maximum Displacement: 0.001222 0.003150 Yes +RMS Displacement: 0.000606 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 95 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7316 -1.3513 0.3137 +1 C 1.2801 0.0314 -0.0257 +2 C -1.2779 2.1868 0.9248 +3 C 1.9817 -0.4621 1.2268 +4 C 2.2603 0.3852 -1.1314 +5 N 0.3202 -0.9704 -0.5186 +6 N -1.9974 -1.4962 -0.3007 +7 O -1.5637 1.7177 -0.3157 +8 H -1.9773 0.8444 -0.2371 +9 H -0.0118 -0.7011 -1.4359 +10 H -0.5201 -1.9457 1.1934 +11 H 0.7327 0.9406 0.2385 +12 H -2.5926 -2.1647 0.1679 +13 H -1.9697 -1.7317 -1.2881 +14 H -0.6931 3.0935 0.9740 +15 H -1.6266 1.6463 1.7877 +16 H 2.7597 0.2468 1.5132 +17 H 1.7317 0.6908 -2.0375 +18 H 2.4403 -1.4384 1.0604 +19 H 1.2819 -0.5387 2.0596 +20 H 2.8737 1.2297 -0.8142 +21 H 2.9195 -0.4493 -1.3768 + + +Energy: -383.527176 Convergence criteria Is converged +Maximum Force: 0.004680 0.002850 No +RMS Force: 0.002669 0.001900 No +Maximum Displacement: 0.038529 0.003150 No +RMS Displacement: 0.018602 0.002100 No + +---------------------------------------------------------------------- + Iteration: 96 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7317 -1.3507 0.3136 +1 C 1.2800 0.0316 -0.0256 +2 C -1.2776 2.1870 0.9251 +3 C 1.9817 -0.4622 1.2268 +4 C 2.2602 0.3851 -1.1313 +5 N 0.3203 -0.9703 -0.5187 +6 N -1.9976 -1.4954 -0.3006 +7 O -1.5641 1.7175 -0.3163 +8 H -1.9773 0.8441 -0.2371 +9 H -0.0119 -0.7008 -1.4359 +10 H -0.5197 -1.9458 1.1932 +11 H 0.7328 0.9408 0.2387 +12 H -2.5925 -2.1641 0.1682 +13 H -1.9690 -1.7319 -1.2882 +14 H -0.6941 3.0928 0.9735 +15 H -1.6265 1.6463 1.7884 +16 H 2.7597 0.2466 1.5134 +17 H 1.7317 0.6906 -2.0375 +18 H 2.4404 -1.4384 1.0603 +19 H 1.2819 -0.5391 2.0596 +20 H 2.8739 1.2295 -0.8143 +21 H 2.9192 -0.4496 -1.3768 + + +Energy: -383.527204 Convergence criteria Is converged +Maximum Force: 0.003661 0.002850 No +RMS Force: 0.002286 0.001900 No +Maximum Displacement: 0.000936 0.003150 Yes +RMS Displacement: 0.000534 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 97 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7317 -1.3501 0.3136 +1 C 1.2799 0.0317 -0.0255 +2 C -1.2776 2.1868 0.9251 +3 C 1.9817 -0.4623 1.2268 +4 C 2.2602 0.3850 -1.1313 +5 N 0.3203 -0.9701 -0.5187 +6 N -1.9977 -1.4947 -0.3006 +7 O -1.5645 1.7174 -0.3167 +8 H -1.9774 0.8438 -0.2372 +9 H -0.0120 -0.7005 -1.4358 +10 H -0.5193 -1.9459 1.1928 +11 H 0.7329 0.9410 0.2389 +12 H -2.5923 -2.1634 0.1686 +13 H -1.9683 -1.7322 -1.2882 +14 H -0.6948 3.0924 0.9731 +15 H -1.6264 1.6463 1.7889 +16 H 2.7597 0.2465 1.5135 +17 H 1.7317 0.6905 -2.0375 +18 H 2.4405 -1.4384 1.0601 +19 H 1.2820 -0.5395 2.0597 +20 H 2.8741 1.2292 -0.8144 +21 H 2.9189 -0.4499 -1.3767 + + +Energy: -383.527227 Convergence criteria Is converged +Maximum Force: 0.003488 0.002850 No +RMS Force: 0.002193 0.001900 No +Maximum Displacement: 0.000732 0.003150 Yes +RMS Displacement: 0.000457 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 98 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7317 -1.3496 0.3136 +1 C 1.2799 0.0318 -0.0254 +2 C -1.2778 2.1864 0.9251 +3 C 1.9817 -0.4623 1.2269 +4 C 2.2601 0.3849 -1.1312 +5 N 0.3203 -0.9699 -0.5188 +6 N -1.9978 -1.4940 -0.3007 +7 O -1.5649 1.7173 -0.3169 +8 H -1.9775 0.8436 -0.2372 +9 H -0.0120 -0.7002 -1.4358 +10 H -0.5190 -1.9460 1.1925 +11 H 0.7330 0.9412 0.2390 +12 H -2.5922 -2.1627 0.1689 +13 H -1.9676 -1.7324 -1.2881 +14 H -0.6955 3.0921 0.9726 +15 H -1.6263 1.6464 1.7894 +16 H 2.7597 0.2464 1.5136 +17 H 1.7317 0.6903 -2.0375 +18 H 2.4407 -1.4385 1.0600 +19 H 1.2820 -0.5398 2.0598 +20 H 2.8743 1.2290 -0.8145 +21 H 2.9187 -0.4501 -1.3766 + + +Energy: -383.527248 Convergence criteria Is converged +Maximum Force: 0.003390 0.002850 No +RMS Force: 0.002140 0.001900 No +Maximum Displacement: 0.000698 0.003150 Yes +RMS Displacement: 0.000439 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 99 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7318 -1.3491 0.3136 +1 C 1.2799 0.0319 -0.0253 +2 C -1.2779 2.1859 0.9250 +3 C 1.9817 -0.4624 1.2269 +4 C 2.2601 0.3848 -1.1312 +5 N 0.3204 -0.9697 -0.5188 +6 N -1.9979 -1.4934 -0.3008 +7 O -1.5652 1.7172 -0.3170 +8 H -1.9776 0.8433 -0.2373 +9 H -0.0121 -0.6999 -1.4358 +10 H -0.5186 -1.9461 1.1921 +11 H 0.7331 0.9413 0.2392 +12 H -2.5920 -2.1621 0.1692 +13 H -1.9670 -1.7326 -1.2880 +14 H -0.6961 3.0919 0.9722 +15 H -1.6262 1.6464 1.7899 +16 H 2.7597 0.2463 1.5138 +17 H 1.7318 0.6902 -2.0375 +18 H 2.4408 -1.4385 1.0598 +19 H 1.2821 -0.5402 2.0598 +20 H 2.8745 1.2287 -0.8146 +21 H 2.9184 -0.4504 -1.3766 + + +Energy: -383.527268 Convergence criteria Is converged +Maximum Force: 0.003434 0.002850 No +RMS Force: 0.002098 0.001900 No +Maximum Displacement: 0.000678 0.003150 Yes +RMS Displacement: 0.000428 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 100 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7184 -1.4046 0.3100 +1 C 1.2705 0.0276 -0.0221 +2 C -1.3469 2.3427 0.9416 +3 C 1.9792 -0.4742 1.2228 +4 C 2.2544 0.3704 -1.1289 +5 N 0.3213 -0.9817 -0.5205 +6 N -1.9784 -1.5257 -0.3221 +7 O -1.5358 1.7383 -0.2904 +8 H -1.9001 0.8416 -0.1705 +9 H -0.0246 -0.7022 -1.4297 +10 H -0.4879 -2.0955 1.1352 +11 H 0.7211 0.9370 0.2383 +12 H -2.5965 -2.1681 0.1555 +13 H -1.9303 -1.7921 -1.3043 +14 H -0.8076 3.2788 0.9559 +15 H -1.5982 1.7494 1.8236 +16 H 2.7565 0.2337 1.5135 +17 H 1.7324 0.6768 -2.0385 +18 H 2.4423 -1.4453 1.0352 +19 H 1.2849 -0.5701 2.0586 +20 H 2.8831 1.2052 -0.8164 +21 H 2.8988 -0.4783 -1.3681 + + +Energy: -383.525862 Convergence criteria Is converged +Maximum Force: 0.037424 0.002850 No +RMS Force: 0.013017 0.001900 No +Maximum Displacement: 0.186908 0.003150 No +RMS Displacement: 0.080944 0.002100 No + +---------------------------------------------------------------------- + Iteration: 101 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7176 -1.4062 0.3115 +1 C 1.2709 0.0272 -0.0222 +2 C -1.3499 2.3352 0.9386 +3 C 1.9792 -0.4743 1.2229 +4 C 2.2544 0.3703 -1.1289 +5 N 0.3210 -0.9816 -0.5201 +6 N -1.9784 -1.5257 -0.3220 +7 O -1.5352 1.7409 -0.2855 +8 H -1.8994 0.8437 -0.1700 +9 H -0.0247 -0.7018 -1.4296 +10 H -0.4882 -2.0929 1.1325 +11 H 0.7212 0.9371 0.2385 +12 H -2.5962 -2.1673 0.1554 +13 H -1.9301 -1.7921 -1.3038 +14 H -0.8084 3.2775 0.9549 +15 H -1.5968 1.7523 1.8217 +16 H 2.7564 0.2336 1.5137 +17 H 1.7324 0.6767 -2.0384 +18 H 2.4424 -1.4452 1.0352 +19 H 1.2850 -0.5705 2.0585 +20 H 2.8832 1.2050 -0.8164 +21 H 2.8985 -0.4784 -1.3680 + + +Energy: -383.526434 Convergence criteria Is converged +Maximum Force: 0.016888 0.002850 No +RMS Force: 0.007588 0.001900 No +Maximum Displacement: 0.007485 0.003150 No +RMS Displacement: 0.002603 0.002100 No + +---------------------------------------------------------------------- + Iteration: 102 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7172 -1.4068 0.3117 +1 C 1.2711 0.0270 -0.0222 +2 C -1.3511 2.3318 0.9372 +3 C 1.9793 -0.4745 1.2230 +4 C 2.2545 0.3702 -1.1289 +5 N 0.3208 -0.9815 -0.5197 +6 N -1.9780 -1.5254 -0.3217 +7 O -1.5352 1.7419 -0.2830 +8 H -1.8988 0.8457 -0.1696 +9 H -0.0248 -0.7015 -1.4294 +10 H -0.4882 -2.0911 1.1308 +11 H 0.7214 0.9370 0.2387 +12 H -2.5961 -2.1666 0.1554 +13 H -1.9299 -1.7921 -1.3033 +14 H -0.8099 3.2749 0.9539 +15 H -1.5958 1.7542 1.8209 +16 H 2.7564 0.2335 1.5139 +17 H 1.7323 0.6766 -2.0384 +18 H 2.4425 -1.4451 1.0352 +19 H 1.2850 -0.5708 2.0585 +20 H 2.8833 1.2049 -0.8165 +21 H 2.8982 -0.4785 -1.3680 + + +Energy: -383.526651 Convergence criteria Is converged +Maximum Force: 0.013286 0.002850 No +RMS Force: 0.005569 0.001900 No +Maximum Displacement: 0.003378 0.003150 No +RMS Displacement: 0.001518 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 103 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7170 -1.4071 0.3114 +1 C 1.2713 0.0268 -0.0221 +2 C -1.3516 2.3299 0.9365 +3 C 1.9793 -0.4746 1.2230 +4 C 2.2545 0.3701 -1.1289 +5 N 0.3206 -0.9813 -0.5195 +6 N -1.9777 -1.5251 -0.3214 +7 O -1.5352 1.7424 -0.2817 +8 H -1.8983 0.8472 -0.1693 +9 H -0.0249 -0.7011 -1.4292 +10 H -0.4881 -2.0898 1.1297 +11 H 0.7216 0.9370 0.2388 +12 H -2.5960 -2.1660 0.1555 +13 H -1.9297 -1.7922 -1.3029 +14 H -0.8115 3.2723 0.9530 +15 H -1.5950 1.7556 1.8205 +16 H 2.7563 0.2334 1.5141 +17 H 1.7323 0.6765 -2.0383 +18 H 2.4426 -1.4451 1.0353 +19 H 1.2851 -0.5712 2.0585 +20 H 2.8834 1.2047 -0.8166 +21 H 2.8980 -0.4786 -1.3680 + + +Energy: -383.526773 Convergence criteria Is converged +Maximum Force: 0.011894 0.002850 No +RMS Force: 0.004512 0.001900 No +Maximum Displacement: 0.002657 0.003150 Yes +RMS Displacement: 0.001114 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 104 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7169 -1.4071 0.3110 +1 C 1.2714 0.0267 -0.0220 +2 C -1.3520 2.3284 0.9361 +3 C 1.9794 -0.4747 1.2231 +4 C 2.2545 0.3700 -1.1289 +5 N 0.3206 -0.9812 -0.5194 +6 N -1.9775 -1.5248 -0.3212 +7 O -1.5353 1.7429 -0.2810 +8 H -1.8981 0.8483 -0.1690 +9 H -0.0250 -0.7008 -1.4289 +10 H -0.4879 -2.0886 1.1288 +11 H 0.7219 0.9369 0.2390 +12 H -2.5960 -2.1655 0.1556 +13 H -1.9295 -1.7923 -1.3025 +14 H -0.8129 3.2699 0.9521 +15 H -1.5944 1.7567 1.8205 +16 H 2.7563 0.2333 1.5143 +17 H 1.7323 0.6765 -2.0383 +18 H 2.4427 -1.4451 1.0353 +19 H 1.2851 -0.5715 2.0585 +20 H 2.8835 1.2045 -0.8166 +21 H 2.8978 -0.4788 -1.3680 + + +Energy: -383.526856 Convergence criteria Is converged +Maximum Force: 0.010242 0.002850 No +RMS Force: 0.003827 0.001900 No +Maximum Displacement: 0.002379 0.003150 Yes +RMS Displacement: 0.000902 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 105 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7203 -1.3939 0.3105 +1 C 1.2717 0.0283 -0.0223 +2 C -1.3348 2.3120 0.9372 +3 C 1.9793 -0.4726 1.2238 +4 C 2.2547 0.3727 -1.1290 +5 N 0.3210 -0.9791 -0.5205 +6 N -1.9798 -1.5217 -0.3190 +7 O -1.5401 1.7355 -0.2933 +8 H -1.9119 0.8435 -0.1804 +9 H -0.0226 -0.7008 -1.4308 +10 H -0.4916 -2.0693 1.1409 +11 H 0.7210 0.9365 0.2401 +12 H -2.5965 -2.1643 0.1596 +13 H -1.9351 -1.7820 -1.3019 +14 H -0.7933 3.2460 0.9559 +15 H -1.5996 1.7351 1.8188 +16 H 2.7566 0.2354 1.5141 +17 H 1.7320 0.6787 -2.0384 +18 H 2.4424 -1.4440 1.0392 +19 H 1.2844 -0.5663 2.0592 +20 H 2.8819 1.2084 -0.8162 +21 H 2.9006 -0.4743 -1.3689 + + +Energy: -383.526702 Convergence criteria Is converged +Maximum Force: 0.022725 0.002850 No +RMS Force: 0.008103 0.001900 No +Maximum Displacement: 0.023927 0.003150 No +RMS Displacement: 0.012860 0.002100 No + +---------------------------------------------------------------------- + Iteration: 106 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7197 -1.3948 0.3115 +1 C 1.2719 0.0280 -0.0223 +2 C -1.3368 2.3074 0.9354 +3 C 1.9793 -0.4727 1.2238 +4 C 2.2547 0.3726 -1.1290 +5 N 0.3208 -0.9790 -0.5203 +6 N -1.9800 -1.5214 -0.3188 +7 O -1.5398 1.7370 -0.2903 +8 H -1.9115 0.8447 -0.1801 +9 H -0.0227 -0.7004 -1.4307 +10 H -0.4916 -2.0676 1.1392 +11 H 0.7212 0.9366 0.2402 +12 H -2.5962 -2.1636 0.1595 +13 H -1.9349 -1.7822 -1.3016 +14 H -0.7940 3.2450 0.9550 +15 H -1.5987 1.7368 1.8178 +16 H 2.7565 0.2354 1.5143 +17 H 1.7320 0.6786 -2.0383 +18 H 2.4425 -1.4440 1.0392 +19 H 1.2845 -0.5667 2.0592 +20 H 2.8820 1.2082 -0.8163 +21 H 2.9003 -0.4745 -1.3688 + + +Energy: -383.526925 Convergence criteria Is converged +Maximum Force: 0.010426 0.002850 No +RMS Force: 0.004850 0.001900 No +Maximum Displacement: 0.004545 0.003150 No +RMS Displacement: 0.001621 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 107 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7195 -1.3952 0.3116 +1 C 1.2721 0.0279 -0.0223 +2 C -1.3375 2.3054 0.9346 +3 C 1.9794 -0.4728 1.2239 +4 C 2.2548 0.3725 -1.1290 +5 N 0.3207 -0.9788 -0.5201 +6 N -1.9799 -1.5209 -0.3186 +7 O -1.5399 1.7374 -0.2888 +8 H -1.9112 0.8458 -0.1799 +9 H -0.0229 -0.7000 -1.4306 +10 H -0.4915 -2.0664 1.1382 +11 H 0.7215 0.9366 0.2403 +12 H -2.5961 -2.1630 0.1595 +13 H -1.9347 -1.7823 -1.3012 +14 H -0.7952 3.2432 0.9542 +15 H -1.5980 1.7379 1.8174 +16 H 2.7564 0.2353 1.5145 +17 H 1.7320 0.6785 -2.0383 +18 H 2.4426 -1.4440 1.0392 +19 H 1.2845 -0.5670 2.0592 +20 H 2.8821 1.2081 -0.8164 +21 H 2.9001 -0.4746 -1.3688 + + +Energy: -383.527015 Convergence criteria Is converged +Maximum Force: 0.008674 0.002850 No +RMS Force: 0.003720 0.001900 No +Maximum Displacement: 0.002085 0.003150 Yes +RMS Displacement: 0.000970 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 108 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7194 -1.3953 0.3114 +1 C 1.2722 0.0278 -0.0222 +2 C -1.3380 2.3041 0.9342 +3 C 1.9794 -0.4730 1.2239 +4 C 2.2548 0.3725 -1.1290 +5 N 0.3206 -0.9787 -0.5200 +6 N -1.9798 -1.5204 -0.3184 +7 O -1.5401 1.7377 -0.2881 +8 H -1.9110 0.8466 -0.1798 +9 H -0.0230 -0.6996 -1.4304 +10 H -0.4913 -2.0655 1.1374 +11 H 0.7217 0.9367 0.2405 +12 H -2.5960 -2.1624 0.1595 +13 H -1.9344 -1.7825 -1.3009 +14 H -0.7963 3.2415 0.9535 +15 H -1.5975 1.7387 1.8173 +16 H 2.7564 0.2352 1.5146 +17 H 1.7319 0.6784 -2.0382 +18 H 2.4427 -1.4440 1.0392 +19 H 1.2846 -0.5673 2.0592 +20 H 2.8823 1.2079 -0.8164 +21 H 2.8999 -0.4748 -1.3688 + + +Energy: -383.527071 Convergence criteria Is converged +Maximum Force: 0.007707 0.002850 No +RMS Force: 0.003137 0.001900 No +Maximum Displacement: 0.001735 0.003150 Yes +RMS Displacement: 0.000744 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 109 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7192 -1.3953 0.3111 +1 C 1.2723 0.0277 -0.0221 +2 C -1.3383 2.3031 0.9340 +3 C 1.9795 -0.4731 1.2240 +4 C 2.2548 0.3724 -1.1289 +5 N 0.3206 -0.9785 -0.5199 +6 N -1.9797 -1.5200 -0.3183 +7 O -1.5403 1.7379 -0.2877 +8 H -1.9108 0.8472 -0.1797 +9 H -0.0231 -0.6993 -1.4303 +10 H -0.4911 -2.0647 1.1369 +11 H 0.7220 0.9367 0.2406 +12 H -2.5959 -2.1619 0.1596 +13 H -1.9342 -1.7826 -1.3005 +14 H -0.7974 3.2400 0.9527 +15 H -1.5970 1.7393 1.8173 +16 H 2.7563 0.2351 1.5148 +17 H 1.7319 0.6784 -2.0381 +18 H 2.4428 -1.4440 1.0392 +19 H 1.2846 -0.5677 2.0592 +20 H 2.8824 1.2078 -0.8165 +21 H 2.8997 -0.4749 -1.3687 + + +Energy: -383.527112 Convergence criteria Is converged +Maximum Force: 0.006635 0.002850 No +RMS Force: 0.002762 0.001900 No +Maximum Displacement: 0.001541 0.003150 Yes +RMS Displacement: 0.000627 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 110 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7207 -1.3860 0.3102 +1 C 1.2726 0.0288 -0.0218 +2 C -1.3288 2.2885 0.9332 +3 C 1.9793 -0.4723 1.2248 +4 C 2.2545 0.3739 -1.1288 +5 N 0.3210 -0.9763 -0.5211 +6 N -1.9804 -1.5171 -0.3169 +7 O -1.5439 1.7334 -0.2942 +8 H -1.9189 0.8451 -0.1858 +9 H -0.0217 -0.6970 -1.4314 +10 H -0.4915 -2.0507 1.1413 +11 H 0.7219 0.9366 0.2428 +12 H -2.5971 -2.1573 0.1635 +13 H -1.9363 -1.7768 -1.2995 +14 H -0.7897 3.2217 0.9511 +15 H -1.5973 1.7276 1.8173 +16 H 2.7561 0.2359 1.5158 +17 H 1.7315 0.6793 -2.0383 +18 H 2.4433 -1.4432 1.0417 +19 H 1.2844 -0.5664 2.0601 +20 H 2.8821 1.2093 -0.8166 +21 H 2.8996 -0.4732 -1.3687 + + +Energy: -383.527233 Convergence criteria Is converged +Maximum Force: 0.009574 0.002850 No +RMS Force: 0.003487 0.001900 No +Maximum Displacement: 0.018243 0.003150 No +RMS Displacement: 0.008124 0.002100 No + +---------------------------------------------------------------------- + Iteration: 111 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7205 -1.3863 0.3106 +1 C 1.2728 0.0288 -0.0218 +2 C -1.3297 2.2866 0.9326 +3 C 1.9793 -0.4724 1.2248 +4 C 2.2546 0.3739 -1.1288 +5 N 0.3209 -0.9762 -0.5211 +6 N -1.9805 -1.5165 -0.3169 +7 O -1.5440 1.7339 -0.2931 +8 H -1.9188 0.8453 -0.1858 +9 H -0.0218 -0.6966 -1.4314 +10 H -0.4914 -2.0498 1.1406 +11 H 0.7221 0.9367 0.2429 +12 H -2.5969 -2.1567 0.1635 +13 H -1.9361 -1.7771 -1.2993 +14 H -0.7902 3.2213 0.9505 +15 H -1.5968 1.7281 1.8171 +16 H 2.7560 0.2358 1.5159 +17 H 1.7315 0.6793 -2.0382 +18 H 2.4434 -1.4433 1.0416 +19 H 1.2844 -0.5668 2.0600 +20 H 2.8823 1.2092 -0.8166 +21 H 2.8994 -0.4734 -1.3687 + + +Energy: -383.527277 Convergence criteria Is converged +Maximum Force: 0.004723 0.002850 No +RMS Force: 0.002410 0.001900 No +Maximum Displacement: 0.001915 0.003150 Yes +RMS Displacement: 0.000697 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 112 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7204 -1.3864 0.3105 +1 C 1.2729 0.0287 -0.0217 +2 C -1.3300 2.2856 0.9323 +3 C 1.9794 -0.4726 1.2248 +4 C 2.2546 0.3738 -1.1288 +5 N 0.3209 -0.9760 -0.5211 +6 N -1.9806 -1.5159 -0.3168 +7 O -1.5443 1.7340 -0.2925 +8 H -1.9188 0.8454 -0.1859 +9 H -0.0219 -0.6962 -1.4314 +10 H -0.4912 -2.0492 1.1403 +11 H 0.7224 0.9368 0.2430 +12 H -2.5968 -2.1562 0.1635 +13 H -1.9360 -1.7773 -1.2990 +14 H -0.7908 3.2206 0.9500 +15 H -1.5965 1.7285 1.8171 +16 H 2.7560 0.2357 1.5161 +17 H 1.7314 0.6792 -2.0381 +18 H 2.4435 -1.4433 1.0415 +19 H 1.2844 -0.5671 2.0600 +20 H 2.8824 1.2090 -0.8167 +21 H 2.8992 -0.4736 -1.3687 + + +Energy: -383.527301 Convergence criteria Is converged +Maximum Force: 0.003612 0.002850 No +RMS Force: 0.002113 0.001900 No +Maximum Displacement: 0.000945 0.003150 Yes +RMS Displacement: 0.000482 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 113 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7203 -1.3863 0.3104 +1 C 1.2730 0.0287 -0.0217 +2 C -1.3303 2.2850 0.9322 +3 C 1.9795 -0.4727 1.2249 +4 C 2.2547 0.3737 -1.1287 +5 N 0.3208 -0.9758 -0.5211 +6 N -1.9806 -1.5153 -0.3168 +7 O -1.5447 1.7339 -0.2923 +8 H -1.9189 0.8455 -0.1859 +9 H -0.0220 -0.6958 -1.4313 +10 H -0.4910 -2.0487 1.1400 +11 H 0.7227 0.9369 0.2431 +12 H -2.5967 -2.1556 0.1635 +13 H -1.9358 -1.7775 -1.2987 +14 H -0.7915 3.2199 0.9494 +15 H -1.5963 1.7287 1.8172 +16 H 2.7559 0.2357 1.5163 +17 H 1.7314 0.6791 -2.0380 +18 H 2.4436 -1.4434 1.0415 +19 H 1.2845 -0.5674 2.0600 +20 H 2.8826 1.2089 -0.8168 +21 H 2.8991 -0.4738 -1.3687 + + +Energy: -383.527319 Convergence criteria Is converged +Maximum Force: 0.003247 0.002850 No +RMS Force: 0.001970 0.001900 No +Maximum Displacement: 0.000722 0.003150 Yes +RMS Displacement: 0.000423 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 114 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7202 -1.3863 0.3102 +1 C 1.2731 0.0287 -0.0216 +2 C -1.3304 2.2845 0.9321 +3 C 1.9795 -0.4728 1.2249 +4 C 2.2548 0.3736 -1.1287 +5 N 0.3208 -0.9756 -0.5211 +6 N -1.9806 -1.5147 -0.3167 +7 O -1.5450 1.7339 -0.2921 +8 H -1.9190 0.8455 -0.1860 +9 H -0.0221 -0.6954 -1.4312 +10 H -0.4907 -2.0482 1.1398 +11 H 0.7229 0.9369 0.2432 +12 H -2.5966 -2.1551 0.1635 +13 H -1.9356 -1.7778 -1.2985 +14 H -0.7921 3.2192 0.9489 +15 H -1.5961 1.7288 1.8173 +16 H 2.7559 0.2356 1.5164 +17 H 1.7313 0.6791 -2.0379 +18 H 2.4438 -1.4435 1.0414 +19 H 1.2845 -0.5677 2.0599 +20 H 2.8828 1.2088 -0.8168 +21 H 2.8989 -0.4740 -1.3687 + + +Energy: -383.527336 Convergence criteria Is converged +Maximum Force: 0.002926 0.002850 No +RMS Force: 0.001881 0.001900 Yes +Maximum Displacement: 0.000649 0.003150 Yes +RMS Displacement: 0.000394 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 115 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7180 -1.3858 0.3076 +1 C 1.2742 0.0294 -0.0202 +2 C -1.3362 2.2817 0.9310 +3 C 1.9798 -0.4751 1.2257 +4 C 2.2548 0.3726 -1.1282 +5 N 0.3213 -0.9725 -0.5230 +6 N -1.9801 -1.5080 -0.3172 +7 O -1.5496 1.7321 -0.2912 +8 H -1.9181 0.8425 -0.1841 +9 H -0.0231 -0.6878 -1.4310 +10 H -0.4848 -2.0475 1.1345 +11 H 0.7274 0.9394 0.2463 +12 H -2.5981 -2.1446 0.1658 +13 H -1.9317 -1.7827 -1.2957 +14 H -0.8045 3.2183 0.9383 +15 H -1.5903 1.7313 1.8219 +16 H 2.7548 0.2337 1.5199 +17 H 1.7308 0.6777 -2.0373 +18 H 2.4461 -1.4442 1.0403 +19 H 1.2851 -0.5746 2.0605 +20 H 2.8860 1.2058 -0.8180 +21 H 2.8942 -0.4783 -1.3676 + + +Energy: -383.527531 Convergence criteria Is converged +Maximum Force: 0.002660 0.002850 Yes +RMS Force: 0.001727 0.001900 Yes +Maximum Displacement: 0.012394 0.003150 No +RMS Displacement: 0.006574 0.002100 No + +---------------------------------------------------------------------- + Iteration: 116 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7180 -1.3855 0.3075 +1 C 1.2744 0.0295 -0.0202 +2 C -1.3361 2.2818 0.9312 +3 C 1.9799 -0.4752 1.2257 +4 C 2.2549 0.3725 -1.1281 +5 N 0.3213 -0.9722 -0.5230 +6 N -1.9801 -1.5076 -0.3173 +7 O -1.5501 1.7316 -0.2915 +8 H -1.9184 0.8421 -0.1843 +9 H -0.0231 -0.6874 -1.4310 +10 H -0.4847 -2.0473 1.1346 +11 H 0.7276 0.9394 0.2464 +12 H -2.5980 -2.1440 0.1659 +13 H -1.9317 -1.7829 -1.2956 +14 H -0.8048 3.2182 0.9381 +15 H -1.5902 1.7311 1.8221 +16 H 2.7548 0.2336 1.5200 +17 H 1.7308 0.6777 -2.0372 +18 H 2.4463 -1.4443 1.0401 +19 H 1.2851 -0.5749 2.0605 +20 H 2.8861 1.2057 -0.8181 +21 H 2.8942 -0.4785 -1.3676 + + +Energy: -383.527543 Convergence criteria Is converged +Maximum Force: 0.002686 0.002850 Yes +RMS Force: 0.001595 0.001900 Yes +Maximum Displacement: 0.000532 0.003150 Yes +RMS Displacement: 0.000345 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 116 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7180 -1.3855 0.3075 +1 C 1.2744 0.0295 -0.0202 +2 C -1.3361 2.2818 0.9312 +3 C 1.9799 -0.4752 1.2257 +4 C 2.2549 0.3725 -1.1281 +5 N 0.3213 -0.9722 -0.5230 +6 N -1.9801 -1.5076 -0.3173 +7 O -1.5501 1.7316 -0.2915 +8 H -1.9184 0.8421 -0.1843 +9 H -0.0231 -0.6874 -1.4310 +10 H -0.4847 -2.0473 1.1346 +11 H 0.7276 0.9394 0.2464 +12 H -2.5980 -2.1440 0.1659 +13 H -1.9317 -1.7829 -1.2956 +14 H -0.8048 3.2182 0.9381 +15 H -1.5902 1.7311 1.8221 +16 H 2.7548 0.2336 1.5200 +17 H 1.7308 0.6777 -2.0372 +18 H 2.4463 -1.4443 1.0401 +19 H 1.2851 -0.5749 2.0605 +20 H 2.8861 1.2057 -0.8181 +21 H 2.8942 -0.4785 -1.3676 + + +Energy: -383.527543 Convergence criteria Is converged +Maximum Force: 0.002686 0.002850 Yes +RMS Force: 0.001595 0.001900 Yes +Maximum Displacement: 0.000532 0.003150 Yes +RMS Displacement: 0.000345 0.002100 Yes + +SDCG converged at iteration 116 (phase: SD). Final frame written to /home/user/software/MAPLE/example/opt/sd/inp1_opt.xyz +Complete trajectory written to /home/user/software/MAPLE/example/opt/sd/inp1_traj.xyz + + + +Program started: 2026-02-02 22:12:58 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 0.066 s ( 0.7 %) + Settings Parsing.................................... 0.065 s ( 98.7 %) + Coordinate Section Parsing.......................... 0.000 s ( 0.5 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 3.283 s ( 33.1 %) +Job Dispatching..................................... 6.585 s ( 66.3 %) + Optimization........................................ 6.585 s ( 100.0 %) +====================================================================== +Total wall time: 9.934 s +Total CPU time: 140.930 s +====================================================================== + +Program ended: 2026-02-02 22:13:08 +TOTAL RUN TIME: 0 days 0 hours 0 minutes 9 seconds 934 msec diff --git a/example/opt/sd/inp1_opt.xyz b/example/opt/sd/inp1_opt.xyz new file mode 100644 index 0000000..eca4e59 --- /dev/null +++ b/example/opt/sd/inp1_opt.xyz @@ -0,0 +1,24 @@ +22 +Image 0 Energy = -383.5275434136 +C -0.7179878702 -1.3854562487 0.3074692480 +C 1.2743509523 0.0294800560 -0.0201987244 +C -1.3360962888 2.2818373843 0.9311740295 +C 1.9799150946 -0.4752409949 1.2257060141 +C 2.2548896784 0.3725479972 -1.1281325434 +N 0.3213212098 -0.9721914855 -0.5230313028 +N -1.9800821982 -1.5075952523 -0.3172627452 +O -1.5501105025 1.7316374039 -0.2914727892 +H -1.9183671851 0.8420919690 -0.1842673210 +H -0.0231436418 -0.6873577086 -1.4309591487 +H -0.4846928739 -2.0472517739 1.1346324645 +H 0.7275559201 0.9393870214 0.2464146631 +H -2.5980031932 -2.1440214660 0.1659355561 +H -1.9317325545 -1.7828705400 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-0.6767223370 -1.4569478302 +H -0.6095151513 -1.3685428334 1.3391443603 +H 0.6876065963 0.9176254484 0.2823888503 +H -2.5704108799 -2.0536863263 0.2582045955 +H -2.0491695369 -1.5037035556 -1.2315439348 +H -0.3705501691 2.3383615575 0.9906412952 +H -1.6472947091 1.2985483418 1.6771347622 +H 2.7641382200 0.2904148947 1.5224924037 +H 1.7255388007 0.7300067666 -2.0367588722 +H 2.4356327653 -1.4064854288 1.1339906054 +H 1.2731703926 -0.4479926610 2.0786535003 +H 2.8506626145 1.2972311171 -0.8145950537 +H 2.9601274509 -0.3698306637 -1.3893655957 +22 +Image 5 Energy = -383.5325887719 +C -0.7818246002 -1.0213374313 0.3297556081 +C 1.3089659196 0.0501153827 -0.0303827031 +C -0.9936772548 1.4304810110 0.8252596357 +C 1.9831395501 -0.4202890892 1.2468726533 +C 2.2678170799 0.4323061276 -1.1348769035 +N 0.2967096406 -0.8831216557 -0.5012776386 +N -2.0117503617 -1.3669495152 -0.2300810034 +O -1.6675403603 1.6294891552 -0.4000269464 +H -2.2599158623 0.8715926614 -0.4796009029 +H 0.0267144686 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-0.6873577086 -1.4309591487 +H -0.4846928739 -2.0472517739 1.1346324645 +H 0.7275559201 0.9393870214 0.2464146631 +H -2.5980031932 -2.1440214660 0.1659355561 +H -1.9317325545 -1.7828705400 -1.2955792406 +H -0.8048092392 3.2182350565 0.9381208792 +H -1.5902425281 1.7310961666 1.8221079299 +H 2.7547505340 0.2336271919 1.5200435937 +H 1.7307556202 0.6776937100 -2.0371511832 +H 2.4462554517 -1.4443252808 1.0401498720 +H 1.2850852620 -0.5748629493 2.0604595856 +H 2.8861365478 1.2057080045 -0.8180715201 +H 2.8941584223 -0.4785289622 -1.3676174941 diff --git a/example/opt/sd/inp_nodiis.inp b/example/opt/sd/inp_nodiis.inp new file mode 100644 index 0000000..58d99dc --- /dev/null +++ b/example/opt/sd/inp_nodiis.inp @@ -0,0 +1,28 @@ +#model=uma +#opt(method=sd,diis_enabled=false) +#device=gpu0 + +C -0.77812600 -1.06756100 0.32105900 +C 1.30255300 0.05212000 -0.02829900 +C -0.97199300 1.45624900 0.82365700 +C 1.98122900 -0.41843300 1.25017500 +C 2.26403300 0.43516800 -1.13310700 +N 0.29116400 -0.87682100 -0.50039900 +N -2.01916300 -1.37200600 -0.23311200 +O -1.66473400 1.63022300 -0.40183700 +H -2.25863200 0.87013900 -0.47589900 +H 0.02784900 -0.67831200 -1.45849500 +H -0.60975900 -1.36785600 1.34117800 +H 0.68126400 0.91830000 0.28694100 +H -2.57326300 -2.05736100 0.25741200 +H -2.05242800 -1.50454200 -1.23382300 +H -0.36899300 2.35139200 0.99174700 +H -1.63960900 1.29421500 1.67465300 +H 2.76444900 0.29146200 1.52284600 +H 1.72511400 0.73069500 -2.03779400 +H 2.43559300 -1.40609800 1.13421500 +H 1.27300500 -0.44722400 2.08057900 +H 2.85034500 1.29869700 -0.81432200 +H 2.96000900 -0.36880600 -1.38891000 + + diff --git a/example/opt/sd/inp_nodiis.out b/example/opt/sd/inp_nodiis.out new file mode 100644 index 0000000..3ff33fe --- /dev/null +++ b/example/opt/sd/inp_nodiis.out @@ -0,0 +1,9347 @@ + +********************************************************************** +* * +* M A P L E * +* * +* MAchine-learning Potential for Landscape Exploration * +* * +* * +* © 2025 University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma +Task set to 'opt' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: opt +model : uma +method : sd +diis_enabled : False +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (inline) +-------------------- +1 C -0.778126 -1.067561 0.321059 +2 C 1.302553 0.052120 -0.028299 +3 C -0.971993 1.456249 0.823657 +4 C 1.981229 -0.418433 1.250175 +5 C 2.264033 0.435168 -1.133107 +6 N 0.291164 -0.876821 -0.500399 +7 N -2.019163 -1.372006 -0.233112 +8 O -1.664734 1.630223 -0.401837 +9 H -2.258632 0.870139 -0.475899 +10 H 0.027849 -0.678312 -1.458495 +11 H -0.609759 -1.367856 1.341178 +12 H 0.681264 0.918300 0.286941 +13 H -2.573263 -2.057361 0.257412 +14 H -2.052428 -1.504542 -1.233823 +15 H -0.368993 2.351392 0.991747 +16 H -1.639609 1.294215 1.674653 +17 H 2.764449 0.291462 1.522846 +18 H 1.725114 0.730695 -2.037794 +19 H 2.435593 -1.406098 1.134215 +20 H 1.273005 -0.447224 2.080579 +21 H 2.850345 1.298697 -0.814322 +22 H 2.960009 -0.368806 -1.388910 + +====================================================================== +Steepest Descent Parameters +====================================================================== +max_step: 0.2 +max_iter: 256 +diis_enabled: False +diis_store_every: 5 +diis_min_snapshots:3 +diis_memory: 6 +write_traj: False +traj_every: 1 +verbose: 1 +====================================================================== + + +---------------------------------------------------------------------- + Iteration: 1 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7788 -1.0578 0.3220 +1 C 1.3046 0.0514 -0.0285 +2 C -0.9796 1.4494 0.8249 +3 C 1.9817 -0.4190 1.2489 +4 C 2.2650 0.4341 -1.1335 +5 N 0.2922 -0.8786 -0.5009 +6 N -2.0170 -1.3711 -0.2321 +7 O -1.6648 1.6300 -0.4014 +8 H -2.2584 0.8708 -0.4762 +9 H 0.0276 -0.6779 -1.4580 +10 H -0.6097 -1.3683 1.3410 +11 H 0.6825 0.9184 0.2859 +12 H -2.5728 -2.0567 0.2575 +13 H -2.0518 -1.5045 -1.2335 +14 H -0.3685 2.3500 0.9916 +15 H -1.6403 1.2956 1.6743 +16 H 2.7643 0.2912 1.5228 +17 H 1.7252 0.7306 -2.0375 +18 H 2.4355 -1.4060 1.1342 +19 H 1.2729 -0.4474 2.0803 +20 H 2.8504 1.2983 -0.8144 +21 H 2.9598 -0.3688 -1.3889 + + +Energy: -383.529243 Convergence criteria Is converged +Maximum Force: 0.047339 0.002850 No +RMS Force: 0.014253 0.001900 No +Maximum Displacement: 0.009717 0.003150 No +RMS Displacement: 0.003254 0.002100 No + +---------------------------------------------------------------------- + Iteration: 2 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7795 -1.0484 0.3238 +1 C 1.3061 0.0510 -0.0289 +2 C -0.9843 1.4442 0.8253 +3 C 1.9821 -0.4194 1.2482 +4 C 2.2658 0.4335 -1.1339 +5 N 0.2934 -0.8801 -0.5012 +6 N -2.0154 -1.3702 -0.2316 +7 O -1.6652 1.6298 -0.4011 +8 H -2.2584 0.8712 -0.4768 +9 H 0.0273 -0.6776 -1.4577 +10 H -0.6096 -1.3685 1.3404 +11 H 0.6841 0.9182 0.2848 +12 H -2.5722 -2.0558 0.2577 +13 H -2.0510 -1.5043 -1.2329 +14 H -0.3690 2.3468 0.9913 +15 H -1.6422 1.2967 1.6750 +16 H 2.7642 0.2909 1.5227 +17 H 1.7253 0.7304 -2.0372 +18 H 2.4355 -1.4061 1.1341 +19 H 1.2730 -0.4476 2.0798 +20 H 2.8504 1.2980 -0.8144 +21 H 2.9598 -0.3690 -1.3890 + + +Energy: -383.530119 Convergence criteria Is converged +Maximum Force: 0.046188 0.002850 No +RMS Force: 0.013806 0.001900 No +Maximum Displacement: 0.009468 0.003150 No +RMS Displacement: 0.002851 0.002100 No + +---------------------------------------------------------------------- + Iteration: 3 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7803 -1.0391 0.3257 +1 C 1.3072 0.0506 -0.0294 +2 C -0.9879 1.4395 0.8254 +3 C 1.9825 -0.4197 1.2476 +4 C 2.2665 0.4330 -1.1343 +5 N 0.2946 -0.8813 -0.5013 +6 N -2.0140 -1.3693 -0.2311 +7 O -1.6659 1.6296 -0.4007 +8 H -2.2588 0.8714 -0.4776 +9 H 0.0271 -0.6771 -1.4573 +10 H -0.6096 -1.3686 1.3398 +11 H 0.6858 0.9179 0.2836 +12 H -2.5713 -2.0548 0.2579 +13 H -2.0501 -1.5040 -1.2322 +14 H -0.3697 2.3428 0.9910 +15 H -1.6447 1.2977 1.6760 +16 H 2.7642 0.2907 1.5226 +17 H 1.7254 0.7302 -2.0370 +18 H 2.4355 -1.4062 1.1341 +19 H 1.2731 -0.4478 2.0793 +20 H 2.8505 1.2976 -0.8145 +21 H 2.9599 -0.3694 -1.3892 + + +Energy: -383.530952 Convergence criteria Is converged +Maximum Force: 0.045056 0.002850 No +RMS Force: 0.013675 0.001900 No +Maximum Displacement: 0.009238 0.003150 No +RMS Displacement: 0.002761 0.002100 No + +---------------------------------------------------------------------- + Iteration: 4 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7810 -1.0301 0.3277 +1 C 1.3081 0.0504 -0.0299 +2 C -0.9909 1.4350 0.8253 +3 C 1.9828 -0.4200 1.2472 +4 C 2.2672 0.4327 -1.1346 +5 N 0.2957 -0.8823 -0.5013 +6 N -2.0128 -1.3682 -0.2306 +7 O -1.6666 1.6295 -0.4004 +8 H -2.2593 0.8715 -0.4786 +9 H 0.0269 -0.6767 -1.4569 +10 H -0.6095 -1.3685 1.3391 +11 H 0.6876 0.9176 0.2824 +12 H -2.5704 -2.0537 0.2582 +13 H -2.0492 -1.5037 -1.2315 +14 H -0.3706 2.3384 0.9906 +15 H -1.6473 1.2985 1.6771 +16 H 2.7641 0.2904 1.5225 +17 H 1.7255 0.7300 -2.0368 +18 H 2.4356 -1.4065 1.1340 +19 H 1.2732 -0.4480 2.0787 +20 H 2.8507 1.2972 -0.8146 +21 H 2.9601 -0.3698 -1.3894 + + +Energy: -383.531773 Convergence criteria Is converged +Maximum Force: 0.043947 0.002850 No +RMS Force: 0.013622 0.001900 No +Maximum Displacement: 0.009011 0.003150 No +RMS Displacement: 0.002735 0.002100 No + +---------------------------------------------------------------------- + Iteration: 5 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7818 -1.0213 0.3298 +1 C 1.3090 0.0501 -0.0304 +2 C -0.9937 1.4305 0.8253 +3 C 1.9831 -0.4203 1.2469 +4 C 2.2678 0.4323 -1.1349 +5 N 0.2967 -0.8831 -0.5013 +6 N -2.0118 -1.3669 -0.2301 +7 O -1.6675 1.6295 -0.4000 +8 H -2.2599 0.8716 -0.4796 +9 H 0.0267 -0.6763 -1.4565 +10 H -0.6095 -1.3684 1.3385 +11 H 0.6895 0.9174 0.2811 +12 H -2.5694 -2.0525 0.2585 +13 H -2.0481 -1.5034 -1.2309 +14 H -0.3714 2.3336 0.9903 +15 H -1.6500 1.2993 1.6782 +16 H 2.7642 0.2902 1.5224 +17 H 1.7257 0.7298 -2.0366 +18 H 2.4357 -1.4068 1.1339 +19 H 1.2733 -0.4482 2.0780 +20 H 2.8509 1.2969 -0.8147 +21 H 2.9604 -0.3703 -1.3896 + + +Energy: -383.532589 Convergence criteria Is converged +Maximum Force: 0.042870 0.002850 No +RMS Force: 0.013599 0.001900 No +Maximum Displacement: 0.008789 0.003150 No +RMS Displacement: 0.002724 0.002100 No + +---------------------------------------------------------------------- + Iteration: 6 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7826 -1.0128 0.3318 +1 C 1.3098 0.0499 -0.0309 +2 C -0.9964 1.4260 0.8251 +3 C 1.9835 -0.4205 1.2465 +4 C 2.2685 0.4320 -1.1352 +5 N 0.2976 -0.8838 -0.5011 +6 N -2.0108 -1.3655 -0.2296 +7 O -1.6685 1.6294 -0.3997 +8 H -2.2607 0.8716 -0.4807 +9 H 0.0266 -0.6759 -1.4561 +10 H -0.6095 -1.3681 1.3379 +11 H 0.6915 0.9171 0.2798 +12 H -2.5683 -2.0514 0.2589 +13 H -2.0470 -1.5030 -1.2302 +14 H -0.3721 2.3286 0.9900 +15 H -1.6528 1.3001 1.6792 +16 H 2.7642 0.2900 1.5224 +17 H 1.7258 0.7296 -2.0364 +18 H 2.4359 -1.4071 1.1338 +19 H 1.2734 -0.4484 2.0774 +20 H 2.8511 1.2966 -0.8148 +21 H 2.9607 -0.3708 -1.3898 + + +Energy: -383.533402 Convergence criteria Is converged +Maximum Force: 0.041832 0.002850 No +RMS Force: 0.013595 0.001900 No +Maximum Displacement: 0.008574 0.003150 No +RMS Displacement: 0.002720 0.002100 No + +---------------------------------------------------------------------- + Iteration: 7 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7835 -1.0044 0.3338 +1 C 1.3105 0.0497 -0.0314 +2 C -0.9991 1.4214 0.8250 +3 C 1.9838 -0.4208 1.2462 +4 C 2.2691 0.4317 -1.1355 +5 N 0.2985 -0.8844 -0.5010 +6 N -2.0100 -1.3639 -0.2291 +7 O -1.6696 1.6293 -0.3992 +8 H -2.2615 0.8716 -0.4820 +9 H 0.0265 -0.6755 -1.4556 +10 H -0.6095 -1.3677 1.3373 +11 H 0.6936 0.9170 0.2785 +12 H -2.5672 -2.0501 0.2593 +13 H -2.0459 -1.5026 -1.2295 +14 H -0.3727 2.3233 0.9897 +15 H -1.6555 1.3007 1.6801 +16 H 2.7643 0.2897 1.5223 +17 H 1.7259 0.7294 -2.0363 +18 H 2.4360 -1.4073 1.1337 +19 H 1.2735 -0.4486 2.0768 +20 H 2.8514 1.2963 -0.8149 +21 H 2.9610 -0.3713 -1.3901 + + +Energy: -383.534215 Convergence criteria Is converged +Maximum Force: 0.040846 0.002850 No +RMS Force: 0.013605 0.001900 No +Maximum Displacement: 0.008366 0.003150 No +RMS Displacement: 0.002719 0.002100 No + +---------------------------------------------------------------------- + Iteration: 8 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7843 -0.9962 0.3358 +1 C 1.3113 0.0495 -0.0318 +2 C -1.0018 1.4169 0.8248 +3 C 1.9842 -0.4210 1.2459 +4 C 2.2698 0.4314 -1.1358 +5 N 0.2992 -0.8849 -0.5007 +6 N -2.0092 -1.3622 -0.2285 +7 O -1.6707 1.6292 -0.3988 +8 H -2.2625 0.8716 -0.4833 +9 H 0.0265 -0.6750 -1.4551 +10 H -0.6095 -1.3672 1.3368 +11 H 0.6958 0.9168 0.2772 +12 H -2.5660 -2.0488 0.2598 +13 H -2.0447 -1.5022 -1.2288 +14 H -0.3733 2.3179 0.9895 +15 H -1.6583 1.3012 1.6810 +16 H 2.7645 0.2895 1.5223 +17 H 1.7261 0.7292 -2.0362 +18 H 2.4362 -1.4077 1.1336 +19 H 1.2736 -0.4489 2.0763 +20 H 2.8518 1.2961 -0.8150 +21 H 2.9613 -0.3717 -1.3904 + + +Energy: -383.535030 Convergence criteria Is converged +Maximum Force: 0.039920 0.002850 No +RMS Force: 0.013630 0.001900 No +Maximum Displacement: 0.008169 0.003150 No +RMS Displacement: 0.002721 0.002100 No + +---------------------------------------------------------------------- + Iteration: 9 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7852 -0.9882 0.3378 +1 C 1.3120 0.0493 -0.0323 +2 C -1.0046 1.4124 0.8246 +3 C 1.9846 -0.4212 1.2456 +4 C 2.2704 0.4311 -1.1361 +5 N 0.2999 -0.8853 -0.5004 +6 N -2.0086 -1.3603 -0.2280 +7 O -1.6720 1.6291 -0.3983 +8 H -2.2635 0.8715 -0.4847 +9 H 0.0264 -0.6746 -1.4546 +10 H -0.6095 -1.3665 1.3363 +11 H 0.6981 0.9168 0.2759 +12 H -2.5647 -2.0475 0.2603 +13 H -2.0434 -1.5017 -1.2281 +14 H -0.3738 2.3123 0.9892 +15 H -1.6611 1.3017 1.6818 +16 H 2.7646 0.2893 1.5223 +17 H 1.7263 0.7290 -2.0361 +18 H 2.4363 -1.4080 1.1334 +19 H 1.2737 -0.4491 2.0757 +20 H 2.8522 1.2958 -0.8151 +21 H 2.9616 -0.3722 -1.3907 + + +Energy: -383.535849 Convergence criteria Is converged +Maximum Force: 0.039064 0.002850 No +RMS Force: 0.013670 0.001900 No +Maximum Displacement: 0.007984 0.003150 No +RMS Displacement: 0.002726 0.002100 No + +---------------------------------------------------------------------- + Iteration: 10 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7860 -0.9804 0.3397 +1 C 1.3128 0.0492 -0.0327 +2 C -1.0073 1.4078 0.8244 +3 C 1.9850 -0.4214 1.2454 +4 C 2.2711 0.4308 -1.1364 +5 N 0.3005 -0.8856 -0.5001 +6 N -2.0081 -1.3582 -0.2274 +7 O -1.6732 1.6289 -0.3978 +8 H -2.2646 0.8715 -0.4861 +9 H 0.0264 -0.6741 -1.4540 +10 H -0.6095 -1.3658 1.3358 +11 H 0.7004 0.9168 0.2745 +12 H -2.5634 -2.0462 0.2608 +13 H -2.0420 -1.5013 -1.2273 +14 H -0.3742 2.3065 0.9890 +15 H -1.6639 1.3020 1.6825 +16 H 2.7648 0.2891 1.5223 +17 H 1.7264 0.7288 -2.0361 +18 H 2.4365 -1.4083 1.1333 +19 H 1.2738 -0.4493 2.0751 +20 H 2.8526 1.2955 -0.8153 +21 H 2.9620 -0.3727 -1.3910 + + +Energy: -383.536673 Convergence criteria Is converged +Maximum Force: 0.038286 0.002850 No +RMS Force: 0.013727 0.001900 No +Maximum Displacement: 0.007813 0.003150 No +RMS Displacement: 0.002734 0.002100 No + +---------------------------------------------------------------------- + Iteration: 11 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7869 -0.9728 0.3417 +1 C 1.3135 0.0491 -0.0332 +2 C -1.0101 1.4032 0.8242 +3 C 1.9854 -0.4216 1.2451 +4 C 2.2717 0.4305 -1.1367 +5 N 0.3011 -0.8858 -0.4998 +6 N -2.0077 -1.3561 -0.2269 +7 O -1.6745 1.6287 -0.3973 +8 H -2.2657 0.8714 -0.4877 +9 H 0.0264 -0.6737 -1.4535 +10 H -0.6096 -1.3650 1.3353 +11 H 0.7028 0.9169 0.2731 +12 H -2.5621 -2.0448 0.2614 +13 H -2.0407 -1.5008 -1.2266 +14 H -0.3745 2.3006 0.9888 +15 H -1.6667 1.3023 1.6831 +16 H 2.7650 0.2890 1.5223 +17 H 1.7266 0.7286 -2.0360 +18 H 2.4366 -1.4086 1.1332 +19 H 1.2739 -0.4496 2.0745 +20 H 2.8530 1.2953 -0.8154 +21 H 2.9623 -0.3732 -1.3913 + + +Energy: -383.537504 Convergence criteria Is converged +Maximum Force: 0.037591 0.002850 No +RMS Force: 0.013800 0.001900 No +Maximum Displacement: 0.007657 0.003150 No +RMS Displacement: 0.002745 0.002100 No + +---------------------------------------------------------------------- + Iteration: 12 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7877 -0.9653 0.3436 +1 C 1.3143 0.0490 -0.0336 +2 C -1.0129 1.3986 0.8239 +3 C 1.9858 -0.4218 1.2448 +4 C 2.2724 0.4303 -1.1370 +5 N 0.3016 -0.8860 -0.4994 +6 N -2.0074 -1.3537 -0.2263 +7 O -1.6759 1.6285 -0.3968 +8 H -2.2670 0.8713 -0.4892 +9 H 0.0265 -0.6733 -1.4529 +10 H -0.6097 -1.3641 1.3349 +11 H 0.7053 0.9171 0.2718 +12 H -2.5607 -2.0434 0.2620 +13 H -2.0392 -1.5003 -1.2258 +14 H -0.3748 2.2946 0.9885 +15 H -1.6695 1.3024 1.6837 +16 H 2.7653 0.2888 1.5223 +17 H 1.7268 0.7284 -2.0360 +18 H 2.4368 -1.4089 1.1330 +19 H 1.2740 -0.4498 2.0740 +20 H 2.8535 1.2951 -0.8156 +21 H 2.9627 -0.3737 -1.3916 + + +Energy: -383.538344 Convergence criteria Is converged +Maximum Force: 0.036984 0.002850 No +RMS Force: 0.013890 0.001900 No +Maximum Displacement: 0.007518 0.003150 No +RMS Displacement: 0.002760 0.002100 No + +---------------------------------------------------------------------- + Iteration: 13 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7886 -0.9579 0.3456 +1 C 1.3150 0.0489 -0.0339 +2 C -1.0158 1.3939 0.8236 +3 C 1.9862 -0.4220 1.2446 +4 C 2.2731 0.4300 -1.1373 +5 N 0.3020 -0.8861 -0.4989 +6 N -2.0072 -1.3513 -0.2257 +7 O -1.6774 1.6282 -0.3963 +8 H -2.2683 0.8712 -0.4909 +9 H 0.0265 -0.6728 -1.4524 +10 H -0.6098 -1.3631 1.3345 +11 H 0.7078 0.9174 0.2704 +12 H -2.5593 -2.0420 0.2626 +13 H -2.0378 -1.4997 -1.2250 +14 H -0.3749 2.2884 0.9883 +15 H -1.6723 1.3025 1.6843 +16 H 2.7655 0.2886 1.5223 +17 H 1.7270 0.7282 -2.0360 +18 H 2.4370 -1.4091 1.1329 +19 H 1.2741 -0.4501 2.0734 +20 H 2.8539 1.2948 -0.8157 +21 H 2.9630 -0.3741 -1.3919 + + +Energy: -383.539196 Convergence criteria Is converged +Maximum Force: 0.036467 0.002850 No +RMS Force: 0.013997 0.001900 No +Maximum Displacement: 0.007397 0.003150 No +RMS Displacement: 0.002778 0.002100 No + +---------------------------------------------------------------------- + Iteration: 14 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7895 -0.9506 0.3475 +1 C 1.3157 0.0488 -0.0343 +2 C -1.0186 1.3892 0.8233 +3 C 1.9866 -0.4222 1.2444 +4 C 2.2737 0.4297 -1.1376 +5 N 0.3024 -0.8862 -0.4985 +6 N -2.0071 -1.3488 -0.2250 +7 O -1.6788 1.6279 -0.3958 +8 H -2.2696 0.8710 -0.4925 +9 H 0.0265 -0.6723 -1.4518 +10 H -0.6100 -1.3620 1.3341 +11 H 0.7104 0.9177 0.2690 +12 H -2.5579 -2.0405 0.2632 +13 H -2.0362 -1.4992 -1.2242 +14 H -0.3751 2.2820 0.9882 +15 H -1.6751 1.3024 1.6848 +16 H 2.7658 0.2884 1.5223 +17 H 1.7273 0.7280 -2.0360 +18 H 2.4372 -1.4094 1.1327 +19 H 1.2742 -0.4504 2.0729 +20 H 2.8544 1.2946 -0.8159 +21 H 2.9634 -0.3746 -1.3922 + + +Energy: -383.540062 Convergence criteria Is converged +Maximum Force: 0.036041 0.002850 No +RMS Force: 0.014120 0.001900 No +Maximum Displacement: 0.007293 0.003150 No +RMS Displacement: 0.002799 0.002100 No + +---------------------------------------------------------------------- + Iteration: 15 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7903 -0.9434 0.3494 +1 C 1.3165 0.0487 -0.0347 +2 C -1.0215 1.3844 0.8230 +3 C 1.9871 -0.4224 1.2441 +4 C 2.2744 0.4295 -1.1379 +5 N 0.3028 -0.8863 -0.4980 +6 N -2.0070 -1.3461 -0.2244 +7 O -1.6804 1.6276 -0.3952 +8 H -2.2711 0.8709 -0.4943 +9 H 0.0266 -0.6719 -1.4512 +10 H -0.6101 -1.3608 1.3338 +11 H 0.7131 0.9181 0.2677 +12 H -2.5565 -2.0390 0.2638 +13 H -2.0347 -1.4987 -1.2233 +14 H -0.3751 2.2756 0.9880 +15 H -1.6779 1.3023 1.6852 +16 H 2.7661 0.2882 1.5224 +17 H 1.7275 0.7278 -2.0360 +18 H 2.4373 -1.4097 1.1325 +19 H 1.2744 -0.4506 2.0723 +20 H 2.8550 1.2943 -0.8161 +21 H 2.9638 -0.3751 -1.3926 + + +Energy: -383.540944 Convergence criteria Is converged +Maximum Force: 0.035704 0.002850 No +RMS Force: 0.014259 0.001900 No +Maximum Displacement: 0.007208 0.003150 No +RMS Displacement: 0.002824 0.002100 No + +---------------------------------------------------------------------- + Iteration: 16 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7912 -0.9362 0.3513 +1 C 1.3173 0.0487 -0.0350 +2 C -1.0244 1.3795 0.8226 +3 C 1.9875 -0.4226 1.2439 +4 C 2.2751 0.4292 -1.1382 +5 N 0.3031 -0.8862 -0.4975 +6 N -2.0071 -1.3433 -0.2238 +7 O -1.6819 1.6273 -0.3947 +8 H -2.2725 0.8708 -0.4960 +9 H 0.0266 -0.6714 -1.4506 +10 H -0.6103 -1.3595 1.3335 +11 H 0.7158 0.9186 0.2663 +12 H -2.5550 -2.0375 0.2644 +13 H -2.0331 -1.4981 -1.2225 +14 H -0.3751 2.2690 0.9878 +15 H -1.6807 1.3021 1.6856 +16 H 2.7664 0.2880 1.5224 +17 H 1.7277 0.7275 -2.0360 +18 H 2.4375 -1.4100 1.1324 +19 H 1.2745 -0.4509 2.0718 +20 H 2.8555 1.2941 -0.8163 +21 H 2.9641 -0.3756 -1.3929 + + +Energy: -383.541843 Convergence criteria Is converged +Maximum Force: 0.035452 0.002850 No +RMS Force: 0.014413 0.001900 No +Maximum Displacement: 0.007141 0.003150 No +RMS Displacement: 0.002852 0.002100 No + +---------------------------------------------------------------------- + Iteration: 17 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7921 -0.9291 0.3532 +1 C 1.3180 0.0487 -0.0354 +2 C -1.0273 1.3746 0.8222 +3 C 1.9880 -0.4227 1.2437 +4 C 2.2758 0.4289 -1.1386 +5 N 0.3034 -0.8862 -0.4970 +6 N -2.0071 -1.3404 -0.2231 +7 O -1.6836 1.6269 -0.3942 +8 H -2.2741 0.8706 -0.4978 +9 H 0.0267 -0.6709 -1.4500 +10 H -0.6105 -1.3580 1.3332 +11 H 0.7185 0.9192 0.2650 +12 H -2.5535 -2.0360 0.2651 +13 H -2.0315 -1.4975 -1.2216 +14 H -0.3751 2.2623 0.9877 +15 H -1.6835 1.3017 1.6860 +16 H 2.7667 0.2879 1.5225 +17 H 1.7280 0.7273 -2.0361 +18 H 2.4377 -1.4103 1.1322 +19 H 1.2746 -0.4512 2.0713 +20 H 2.8561 1.2939 -0.8165 +21 H 2.9645 -0.3760 -1.3933 + + +Energy: -383.542762 Convergence criteria Is converged +Maximum Force: 0.035283 0.002850 No +RMS Force: 0.014581 0.001900 No +Maximum Displacement: 0.007090 0.003150 No +RMS Displacement: 0.002883 0.002100 No + +---------------------------------------------------------------------- + Iteration: 18 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7929 -0.9221 0.3551 +1 C 1.3188 0.0487 -0.0357 +2 C -1.0301 1.3696 0.8218 +3 C 1.9885 -0.4229 1.2435 +4 C 2.2765 0.4287 -1.1389 +5 N 0.3036 -0.8861 -0.4965 +6 N -2.0073 -1.3375 -0.2224 +7 O -1.6852 1.6265 -0.3937 +8 H -2.2757 0.8705 -0.4997 +9 H 0.0267 -0.6704 -1.4494 +10 H -0.6107 -1.3566 1.3330 +11 H 0.7213 0.9198 0.2636 +12 H -2.5520 -2.0344 0.2657 +13 H -2.0298 -1.4969 -1.2206 +14 H -0.3750 2.2555 0.9875 +15 H -1.6863 1.3013 1.6863 +16 H 2.7670 0.2877 1.5225 +17 H 1.7283 0.7271 -2.0361 +18 H 2.4379 -1.4106 1.1320 +19 H 1.2748 -0.4514 2.0708 +20 H 2.8567 1.2936 -0.8168 +21 H 2.9649 -0.3765 -1.3936 + + +Energy: -383.543703 Convergence criteria Is converged +Maximum Force: 0.035188 0.002850 No +RMS Force: 0.014762 0.001900 No +Maximum Displacement: 0.007057 0.003150 No +RMS Displacement: 0.002916 0.002100 No + +---------------------------------------------------------------------- + Iteration: 19 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7938 -0.9150 0.3570 +1 C 1.3196 0.0487 -0.0360 +2 C -1.0330 1.3644 0.8214 +3 C 1.9889 -0.4231 1.2433 +4 C 2.2772 0.4284 -1.1392 +5 N 0.3039 -0.8859 -0.4959 +6 N -2.0075 -1.3344 -0.2217 +7 O -1.6869 1.6261 -0.3932 +8 H -2.2773 0.8703 -0.5016 +9 H 0.0268 -0.6699 -1.4488 +10 H -0.6110 -1.3550 1.3327 +11 H 0.7241 0.9205 0.2623 +12 H -2.5505 -2.0328 0.2664 +13 H -2.0281 -1.4963 -1.2197 +14 H -0.3749 2.2485 0.9874 +15 H -1.6892 1.3008 1.6866 +16 H 2.7674 0.2875 1.5226 +17 H 1.7285 0.7269 -2.0361 +18 H 2.4381 -1.4108 1.1318 +19 H 1.2750 -0.4517 2.0703 +20 H 2.8573 1.2934 -0.8170 +21 H 2.9653 -0.3769 -1.3940 + + +Energy: -383.544668 Convergence criteria Is converged +Maximum Force: 0.035469 0.002850 No +RMS Force: 0.014954 0.001900 No +Maximum Displacement: 0.007038 0.003150 No +RMS Displacement: 0.002952 0.002100 No + +---------------------------------------------------------------------- + Iteration: 20 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7947 -0.9080 0.3588 +1 C 1.3204 0.0487 -0.0363 +2 C -1.0359 1.3592 0.8209 +3 C 1.9894 -0.4232 1.2431 +4 C 2.2779 0.4281 -1.1395 +5 N 0.3040 -0.8857 -0.4953 +6 N -2.0078 -1.3313 -0.2210 +7 O -1.6886 1.6257 -0.3927 +8 H -2.2790 0.8702 -0.5035 +9 H 0.0268 -0.6694 -1.4482 +10 H -0.6113 -1.3533 1.3325 +11 H 0.7269 0.9212 0.2609 +12 H -2.5489 -2.0312 0.2671 +13 H -2.0264 -1.4956 -1.2187 +14 H -0.3747 2.2414 0.9872 +15 H -1.6920 1.3002 1.6868 +16 H 2.7678 0.2873 1.5227 +17 H 1.7288 0.7266 -2.0362 +18 H 2.4383 -1.4111 1.1316 +19 H 1.2751 -0.4520 2.0698 +20 H 2.8579 1.2931 -0.8173 +21 H 2.9657 -0.3774 -1.3944 + + +Energy: -383.545659 Convergence criteria Is converged +Maximum Force: 0.036121 0.002850 No +RMS Force: 0.015155 0.001900 No +Maximum Displacement: 0.007094 0.003150 No +RMS Displacement: 0.002991 0.002100 No + +---------------------------------------------------------------------- + Iteration: 21 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7956 -0.9010 0.3607 +1 C 1.3212 0.0488 -0.0366 +2 C -1.0387 1.3538 0.8205 +3 C 1.9899 -0.4234 1.2429 +4 C 2.2786 0.4278 -1.1399 +5 N 0.3042 -0.8854 -0.4947 +6 N -2.0081 -1.3280 -0.2203 +7 O -1.6904 1.6252 -0.3923 +8 H -2.2808 0.8700 -0.5055 +9 H 0.0269 -0.6689 -1.4475 +10 H -0.6116 -1.3515 1.3323 +11 H 0.7298 0.9220 0.2596 +12 H -2.5473 -2.0295 0.2678 +13 H -2.0246 -1.4950 -1.2177 +14 H -0.3745 2.2342 0.9871 +15 H -1.6948 1.2996 1.6870 +16 H 2.7682 0.2871 1.5228 +17 H 1.7291 0.7264 -2.0363 +18 H 2.4385 -1.4113 1.1315 +19 H 1.2753 -0.4523 2.0693 +20 H 2.8586 1.2928 -0.8175 +21 H 2.9661 -0.3779 -1.3948 + + +Energy: -383.546676 Convergence criteria Is converged +Maximum Force: 0.036779 0.002850 No +RMS Force: 0.015365 0.001900 No +Maximum Displacement: 0.007224 0.003150 No +RMS Displacement: 0.003031 0.002100 No + +---------------------------------------------------------------------- + Iteration: 22 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7965 -0.8939 0.3626 +1 C 1.3220 0.0488 -0.0369 +2 C -1.0416 1.3483 0.8199 +3 C 1.9904 -0.4235 1.2427 +4 C 2.2793 0.4276 -1.1402 +5 N 0.3043 -0.8851 -0.4940 +6 N -2.0085 -1.3247 -0.2196 +7 O -1.6921 1.6247 -0.3918 +8 H -2.2826 0.8699 -0.5075 +9 H 0.0269 -0.6684 -1.4469 +10 H -0.6119 -1.3496 1.3321 +11 H 0.7327 0.9229 0.2583 +12 H -2.5458 -2.0278 0.2685 +13 H -2.0229 -1.4943 -1.2166 +14 H -0.3743 2.2268 0.9870 +15 H -1.6976 1.2988 1.6872 +16 H 2.7685 0.2870 1.5229 +17 H 1.7295 0.7262 -2.0363 +18 H 2.4387 -1.4116 1.1313 +19 H 1.2755 -0.4526 2.0688 +20 H 2.8592 1.2926 -0.8178 +21 H 2.9665 -0.3783 -1.3951 + + +Energy: -383.547722 Convergence criteria Is converged +Maximum Force: 0.037442 0.002850 No +RMS Force: 0.015581 0.001900 No +Maximum Displacement: 0.007356 0.003150 No +RMS Displacement: 0.003073 0.002100 No + +---------------------------------------------------------------------- + Iteration: 23 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7974 -0.8868 0.3645 +1 C 1.3228 0.0489 -0.0372 +2 C -1.0444 1.3428 0.8194 +3 C 1.9909 -0.4236 1.2425 +4 C 2.2801 0.4273 -1.1406 +5 N 0.3044 -0.8848 -0.4934 +6 N -2.0089 -1.3213 -0.2189 +7 O -1.6939 1.6242 -0.3913 +8 H -2.2844 0.8697 -0.5095 +9 H 0.0270 -0.6679 -1.4462 +10 H -0.6123 -1.3476 1.3320 +11 H 0.7356 0.9238 0.2570 +12 H -2.5442 -2.0261 0.2692 +13 H -2.0211 -1.4936 -1.2156 +14 H -0.3741 2.2193 0.9868 +15 H -1.7004 1.2979 1.6873 +16 H 2.7690 0.2868 1.5230 +17 H 1.7298 0.7260 -2.0364 +18 H 2.4389 -1.4118 1.1311 +19 H 1.2757 -0.4528 2.0684 +20 H 2.8599 1.2923 -0.8181 +21 H 2.9669 -0.3788 -1.3955 + + +Energy: -383.548798 Convergence criteria Is converged +Maximum Force: 0.038108 0.002850 No +RMS Force: 0.015803 0.001900 No +Maximum Displacement: 0.007488 0.003150 No +RMS Displacement: 0.003116 0.002100 No + +---------------------------------------------------------------------- + Iteration: 24 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7983 -0.8797 0.3664 +1 C 1.3236 0.0490 -0.0374 +2 C -1.0472 1.3371 0.8188 +3 C 1.9914 -0.4238 1.2423 +4 C 2.2808 0.4270 -1.1409 +5 N 0.3045 -0.8844 -0.4927 +6 N -2.0094 -1.3178 -0.2181 +7 O -1.6958 1.6236 -0.3908 +8 H -2.2863 0.8695 -0.5116 +9 H 0.0270 -0.6673 -1.4456 +10 H -0.6127 -1.3456 1.3319 +11 H 0.7386 0.9248 0.2556 +12 H -2.5426 -2.0243 0.2699 +13 H -2.0192 -1.4929 -1.2145 +14 H -0.3739 2.2117 0.9867 +15 H -1.7031 1.2970 1.6874 +16 H 2.7694 0.2866 1.5231 +17 H 1.7301 0.7257 -2.0365 +18 H 2.4392 -1.4121 1.1308 +19 H 1.2759 -0.4531 2.0679 +20 H 2.8606 1.2920 -0.8184 +21 H 2.9673 -0.3793 -1.3959 + + +Energy: -383.549905 Convergence criteria Is converged +Maximum Force: 0.038776 0.002850 No +RMS Force: 0.016027 0.001900 No +Maximum Displacement: 0.007622 0.003150 No +RMS Displacement: 0.003161 0.002100 No + +---------------------------------------------------------------------- + Iteration: 25 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7993 -0.8726 0.3684 +1 C 1.3244 0.0492 -0.0377 +2 C -1.0500 1.3312 0.8182 +3 C 1.9920 -0.4239 1.2422 +4 C 2.2815 0.4267 -1.1413 +5 N 0.3045 -0.8840 -0.4920 +6 N -2.0099 -1.3143 -0.2174 +7 O -1.6976 1.6230 -0.3904 +8 H -2.2882 0.8694 -0.5137 +9 H 0.0271 -0.6668 -1.4449 +10 H -0.6131 -1.3434 1.3317 +11 H 0.7416 0.9258 0.2543 +12 H -2.5409 -2.0226 0.2706 +13 H -2.0174 -1.4922 -1.2133 +14 H -0.3737 2.2040 0.9866 +15 H -1.7059 1.2959 1.6874 +16 H 2.7698 0.2864 1.5233 +17 H 1.7305 0.7255 -2.0366 +18 H 2.4394 -1.4123 1.1306 +19 H 1.2761 -0.4534 2.0674 +20 H 2.8613 1.2918 -0.8187 +21 H 2.9677 -0.3798 -1.3964 + + +Energy: -383.551043 Convergence criteria Is converged +Maximum Force: 0.039444 0.002850 No +RMS Force: 0.016254 0.001900 No +Maximum Displacement: 0.007755 0.003150 No +RMS Displacement: 0.003205 0.002100 No + +---------------------------------------------------------------------- + Iteration: 26 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8003 -0.8654 0.3703 +1 C 1.3253 0.0493 -0.0380 +2 C -1.0528 1.3253 0.8176 +3 C 1.9925 -0.4240 1.2420 +4 C 2.2823 0.4264 -1.1416 +5 N 0.3046 -0.8836 -0.4913 +6 N -2.0105 -1.3107 -0.2166 +7 O -1.6995 1.6224 -0.3899 +8 H -2.2902 0.8692 -0.5158 +9 H 0.0271 -0.6662 -1.4442 +10 H -0.6136 -1.3411 1.3316 +11 H 0.7447 0.9269 0.2531 +12 H -2.5393 -2.0208 0.2713 +13 H -2.0155 -1.4914 -1.2122 +14 H -0.3734 2.1961 0.9865 +15 H -1.7087 1.2948 1.6874 +16 H 2.7703 0.2862 1.5234 +17 H 1.7308 0.7252 -2.0367 +18 H 2.4396 -1.4126 1.1304 +19 H 1.2763 -0.4537 2.0670 +20 H 2.8620 1.2915 -0.8190 +21 H 2.9682 -0.3802 -1.3968 + + +Energy: -383.552214 Convergence criteria Is converged +Maximum Force: 0.040109 0.002850 No +RMS Force: 0.016483 0.001900 No +Maximum Displacement: 0.007889 0.003150 No +RMS Displacement: 0.003251 0.002100 No + +---------------------------------------------------------------------- + Iteration: 27 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8012 -0.8581 0.3722 +1 C 1.3261 0.0495 -0.0382 +2 C -1.0556 1.3193 0.8169 +3 C 1.9930 -0.4241 1.2418 +4 C 2.2830 0.4261 -1.1420 +5 N 0.3046 -0.8831 -0.4905 +6 N -2.0111 -1.3070 -0.2158 +7 O -1.7013 1.6217 -0.3894 +8 H -2.2923 0.8691 -0.5180 +9 H 0.0271 -0.6656 -1.4435 +10 H -0.6140 -1.3387 1.3316 +11 H 0.7477 0.9280 0.2518 +12 H -2.5376 -2.0189 0.2720 +13 H -2.0136 -1.4906 -1.2110 +14 H -0.3732 2.1881 0.9864 +15 H -1.7114 1.2935 1.6873 +16 H 2.7707 0.2860 1.5235 +17 H 1.7312 0.7250 -2.0368 +18 H 2.4398 -1.4128 1.1302 +19 H 1.2766 -0.4540 2.0665 +20 H 2.8627 1.2912 -0.8193 +21 H 2.9686 -0.3807 -1.3972 + + +Energy: -383.553417 Convergence criteria Is converged +Maximum Force: 0.040771 0.002850 No +RMS Force: 0.016712 0.001900 No +Maximum Displacement: 0.008022 0.003150 No +RMS Displacement: 0.003297 0.002100 No + +---------------------------------------------------------------------- + Iteration: 28 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8022 -0.8509 0.3742 +1 C 1.3270 0.0496 -0.0385 +2 C -1.0584 1.3131 0.8162 +3 C 1.9936 -0.4242 1.2416 +4 C 2.2838 0.4258 -1.1423 +5 N 0.3045 -0.8825 -0.4898 +6 N -2.0118 -1.3033 -0.2150 +7 O -1.7032 1.6210 -0.3890 +8 H -2.2944 0.8689 -0.5202 +9 H 0.0272 -0.6650 -1.4428 +10 H -0.6145 -1.3362 1.3315 +11 H 0.7508 0.9292 0.2505 +12 H -2.5360 -2.0171 0.2727 +13 H -2.0116 -1.4898 -1.2098 +14 H -0.3729 2.1799 0.9862 +15 H -1.7141 1.2922 1.6872 +16 H 2.7712 0.2858 1.5237 +17 H 1.7316 0.7248 -2.0369 +18 H 2.4401 -1.4130 1.1300 +19 H 1.2768 -0.4543 2.0661 +20 H 2.8635 1.2909 -0.8197 +21 H 2.9690 -0.3812 -1.3976 + + +Energy: -383.554655 Convergence criteria Is converged +Maximum Force: 0.041426 0.002850 No +RMS Force: 0.016942 0.001900 No +Maximum Displacement: 0.008154 0.003150 No +RMS Displacement: 0.003342 0.002100 No + +---------------------------------------------------------------------- + Iteration: 29 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8033 -0.8436 0.3761 +1 C 1.3278 0.0499 -0.0387 +2 C -1.0612 1.3068 0.8155 +3 C 1.9941 -0.4243 1.2415 +4 C 2.2845 0.4255 -1.1427 +5 N 0.3045 -0.8819 -0.4890 +6 N -2.0125 -1.2995 -0.2142 +7 O -1.7051 1.6202 -0.3885 +8 H -2.2965 0.8688 -0.5224 +9 H 0.0272 -0.6644 -1.4421 +10 H -0.6151 -1.3337 1.3314 +11 H 0.7540 0.9305 0.2492 +12 H -2.5343 -2.0152 0.2735 +13 H -2.0097 -1.4890 -1.2085 +14 H -0.3727 2.1716 0.9861 +15 H -1.7168 1.2908 1.6871 +16 H 2.7717 0.2856 1.5239 +17 H 1.7320 0.7245 -2.0370 +18 H 2.4403 -1.4133 1.1297 +19 H 1.2771 -0.4546 2.0657 +20 H 2.8643 1.2906 -0.8200 +21 H 2.9695 -0.3817 -1.3980 + + +Energy: -383.555926 Convergence criteria Is converged +Maximum Force: 0.042075 0.002850 No +RMS Force: 0.017171 0.001900 No +Maximum Displacement: 0.008285 0.003150 No +RMS Displacement: 0.003388 0.002100 No + +---------------------------------------------------------------------- + Iteration: 30 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8043 -0.8362 0.3781 +1 C 1.3287 0.0501 -0.0389 +2 C -1.0639 1.3005 0.8147 +3 C 1.9947 -0.4244 1.2413 +4 C 2.2853 0.4252 -1.1431 +5 N 0.3044 -0.8813 -0.4881 +6 N -2.0133 -1.2956 -0.2134 +7 O -1.7070 1.6195 -0.3881 +8 H -2.2987 0.8686 -0.5246 +9 H 0.0272 -0.6638 -1.4414 +10 H -0.6156 -1.3310 1.3314 +11 H 0.7571 0.9317 0.2480 +12 H -2.5326 -2.0133 0.2742 +13 H -2.0077 -1.4882 -1.2072 +14 H -0.3724 2.1632 0.9860 +15 H -1.7195 1.2892 1.6869 +16 H 2.7722 0.2854 1.5240 +17 H 1.7324 0.7243 -2.0371 +18 H 2.4406 -1.4135 1.1295 +19 H 1.2774 -0.4549 2.0652 +20 H 2.8650 1.2903 -0.8204 +21 H 2.9699 -0.3822 -1.3985 + + +Energy: -383.557232 Convergence criteria Is converged +Maximum Force: 0.042717 0.002850 No +RMS Force: 0.017402 0.001900 No +Maximum Displacement: 0.008415 0.003150 No +RMS Displacement: 0.003434 0.002100 No + +---------------------------------------------------------------------- + Iteration: 31 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8054 -0.8288 0.3801 +1 C 1.3296 0.0503 -0.0392 +2 C -1.0667 1.2940 0.8139 +3 C 1.9953 -0.4245 1.2411 +4 C 2.2861 0.4249 -1.1434 +5 N 0.3043 -0.8806 -0.4873 +6 N -2.0141 -1.2917 -0.2126 +7 O -1.7088 1.6186 -0.3877 +8 H -2.3009 0.8685 -0.5269 +9 H 0.0272 -0.6632 -1.4407 +10 H -0.6162 -1.3282 1.3314 +11 H 0.7603 0.9331 0.2467 +12 H -2.5308 -2.0114 0.2749 +13 H -2.0057 -1.4874 -1.2059 +14 H -0.3722 2.1547 0.9859 +15 H -1.7221 1.2876 1.6867 +16 H 2.7727 0.2852 1.5242 +17 H 1.7328 0.7240 -2.0373 +18 H 2.4408 -1.4137 1.1292 +19 H 1.2777 -0.4551 2.0648 +20 H 2.8658 1.2900 -0.8208 +21 H 2.9704 -0.3827 -1.3989 + + +Energy: -383.558573 Convergence criteria Is converged +Maximum Force: 0.043351 0.002850 No +RMS Force: 0.017632 0.001900 No +Maximum Displacement: 0.008543 0.003150 No +RMS Displacement: 0.003480 0.002100 No + +---------------------------------------------------------------------- + Iteration: 32 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8064 -0.8213 0.3820 +1 C 1.3304 0.0506 -0.0394 +2 C -1.0694 1.2874 0.8131 +3 C 1.9958 -0.4246 1.2410 +4 C 2.2869 0.4246 -1.1438 +5 N 0.3041 -0.8799 -0.4864 +6 N -2.0150 -1.2877 -0.2118 +7 O -1.7107 1.6178 -0.3872 +8 H -2.3031 0.8684 -0.5292 +9 H 0.0272 -0.6626 -1.4399 +10 H -0.6168 -1.3253 1.3314 +11 H 0.7635 0.9344 0.2455 +12 H -2.5291 -2.0094 0.2757 +13 H -2.0037 -1.4865 -1.2046 +14 H -0.3719 2.1460 0.9858 +15 H -1.7247 1.2858 1.6864 +16 H 2.7732 0.2850 1.5244 +17 H 1.7332 0.7238 -2.0374 +18 H 2.4410 -1.4139 1.1290 +19 H 1.2780 -0.4554 2.0644 +20 H 2.8666 1.2897 -0.8212 +21 H 2.9708 -0.3832 -1.3994 + + +Energy: -383.559950 Convergence criteria Is converged +Maximum Force: 0.043977 0.002850 No +RMS Force: 0.017863 0.001900 No +Maximum Displacement: 0.008670 0.003150 No +RMS Displacement: 0.003526 0.002100 No + +---------------------------------------------------------------------- + Iteration: 33 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8076 -0.8138 0.3840 +1 C 1.3313 0.0509 -0.0396 +2 C -1.0721 1.2807 0.8123 +3 C 1.9964 -0.4246 1.2408 +4 C 2.2877 0.4243 -1.1442 +5 N 0.3039 -0.8791 -0.4855 +6 N -2.0159 -1.2836 -0.2110 +7 O -1.7126 1.6168 -0.3868 +8 H -2.3054 0.8683 -0.5315 +9 H 0.0272 -0.6619 -1.4392 +10 H -0.6175 -1.3223 1.3314 +11 H 0.7668 0.9359 0.2443 +12 H -2.5273 -2.0075 0.2764 +13 H -2.0016 -1.4856 -1.2032 +14 H -0.3717 2.1372 0.9856 +15 H -1.7273 1.2840 1.6861 +16 H 2.7737 0.2848 1.5246 +17 H 1.7336 0.7235 -2.0375 +18 H 2.4413 -1.4141 1.1287 +19 H 1.2783 -0.4557 2.0640 +20 H 2.8675 1.2893 -0.8216 +21 H 2.9713 -0.3837 -1.3998 + + +Energy: -383.561363 Convergence criteria Is converged +Maximum Force: 0.044595 0.002850 No +RMS Force: 0.018094 0.001900 No +Maximum Displacement: 0.008795 0.003150 No +RMS Displacement: 0.003573 0.002100 No + +---------------------------------------------------------------------- + Iteration: 34 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8087 -0.8062 0.3860 +1 C 1.3322 0.0512 -0.0398 +2 C -1.0748 1.2738 0.8114 +3 C 1.9970 -0.4247 1.2406 +4 C 2.2885 0.4239 -1.1446 +5 N 0.3037 -0.8783 -0.4846 +6 N -2.0168 -1.2795 -0.2102 +7 O -1.7145 1.6159 -0.3864 +8 H -2.3078 0.8681 -0.5338 +9 H 0.0272 -0.6612 -1.4384 +10 H -0.6182 -1.3192 1.3314 +11 H 0.7700 0.9373 0.2431 +12 H -2.5256 -2.0054 0.2772 +13 H -1.9996 -1.4847 -1.2018 +14 H -0.3714 2.1283 0.9855 +15 H -1.7299 1.2820 1.6858 +16 H 2.7743 0.2846 1.5248 +17 H 1.7340 0.7232 -2.0377 +18 H 2.4415 -1.4143 1.1285 +19 H 1.2786 -0.4560 2.0636 +20 H 2.8683 1.2890 -0.8220 +21 H 2.9718 -0.3842 -1.4003 + + +Energy: -383.562813 Convergence criteria Is converged +Maximum Force: 0.045206 0.002850 No +RMS Force: 0.018325 0.001900 No +Maximum Displacement: 0.008919 0.003150 No +RMS Displacement: 0.003619 0.002100 No + +---------------------------------------------------------------------- + Iteration: 35 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8099 -0.7986 0.3880 +1 C 1.3331 0.0515 -0.0400 +2 C -1.0775 1.2669 0.8105 +3 C 1.9976 -0.4248 1.2405 +4 C 2.2893 0.4236 -1.1449 +5 N 0.3035 -0.8774 -0.4836 +6 N -2.0178 -1.2754 -0.2093 +7 O -1.7164 1.6149 -0.3860 +8 H -2.3101 0.8680 -0.5362 +9 H 0.0272 -0.6605 -1.4376 +10 H -0.6189 -1.3160 1.3314 +11 H 0.7733 0.9388 0.2419 +12 H -2.5238 -2.0034 0.2780 +13 H -1.9975 -1.4837 -1.2003 +14 H -0.3712 2.1192 0.9854 +15 H -1.7325 1.2799 1.6854 +16 H 2.7748 0.2844 1.5251 +17 H 1.7345 0.7230 -2.0378 +18 H 2.4418 -1.4145 1.1282 +19 H 1.2789 -0.4563 2.0632 +20 H 2.8692 1.2887 -0.8224 +21 H 2.9722 -0.3847 -1.4008 + + +Energy: -383.564300 Convergence criteria Is converged +Maximum Force: 0.045808 0.002850 No +RMS Force: 0.018555 0.001900 No +Maximum Displacement: 0.009041 0.003150 No +RMS Displacement: 0.003665 0.002100 No + +---------------------------------------------------------------------- + Iteration: 36 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8111 -0.7909 0.3900 +1 C 1.3340 0.0518 -0.0402 +2 C -1.0802 1.2599 0.8095 +3 C 1.9982 -0.4248 1.2403 +4 C 2.2901 0.4233 -1.1453 +5 N 0.3032 -0.8765 -0.4826 +6 N -2.0188 -1.2712 -0.2085 +7 O -1.7183 1.6139 -0.3856 +8 H -2.3125 0.8679 -0.5386 +9 H 0.0272 -0.6598 -1.4368 +10 H -0.6196 -1.3127 1.3315 +11 H 0.7767 0.9404 0.2407 +12 H -2.5220 -2.0014 0.2788 +13 H -1.9954 -1.4828 -1.1989 +14 H -0.3710 2.1101 0.9852 +15 H -1.7350 1.2777 1.6850 +16 H 2.7754 0.2842 1.5253 +17 H 1.7349 0.7227 -2.0379 +18 H 2.4421 -1.4147 1.1279 +19 H 1.2793 -0.4566 2.0628 +20 H 2.8701 1.2884 -0.8229 +21 H 2.9727 -0.3853 -1.4012 + + +Energy: -383.565824 Convergence criteria Is converged +Maximum Force: 0.046402 0.002850 No +RMS Force: 0.018784 0.001900 No +Maximum Displacement: 0.009162 0.003150 No +RMS Displacement: 0.003711 0.002100 No + +---------------------------------------------------------------------- + Iteration: 37 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8123 -0.7832 0.3921 +1 C 1.3349 0.0522 -0.0404 +2 C -1.0828 1.2527 0.8086 +3 C 1.9988 -0.4249 1.2402 +4 C 2.2909 0.4229 -1.1457 +5 N 0.3029 -0.8755 -0.4816 +6 N -2.0199 -1.2669 -0.2076 +7 O -1.7201 1.6128 -0.3852 +8 H -2.3150 0.8678 -0.5410 +9 H 0.0272 -0.6591 -1.4360 +10 H -0.6204 -1.3093 1.3315 +11 H 0.7800 0.9420 0.2395 +12 H -2.5202 -1.9993 0.2795 +13 H -1.9933 -1.4818 -1.1974 +14 H -0.3708 2.1008 0.9851 +15 H -1.7374 1.2754 1.6845 +16 H 2.7760 0.2840 1.5255 +17 H 1.7354 0.7225 -2.0381 +18 H 2.4423 -1.4149 1.1277 +19 H 1.2796 -0.4569 2.0624 +20 H 2.8709 1.2880 -0.8233 +21 H 2.9732 -0.3858 -1.4017 + + +Energy: -383.567386 Convergence criteria Is converged +Maximum Force: 0.046986 0.002850 No +RMS Force: 0.019010 0.001900 No +Maximum Displacement: 0.009280 0.003150 No +RMS Displacement: 0.003757 0.002100 No + +---------------------------------------------------------------------- + Iteration: 38 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8135 -0.7754 0.3941 +1 C 1.3359 0.0526 -0.0406 +2 C -1.0854 1.2455 0.8076 +3 C 1.9994 -0.4249 1.2400 +4 C 2.2917 0.4226 -1.1461 +5 N 0.3026 -0.8745 -0.4806 +6 N -2.0211 -1.2627 -0.2068 +7 O -1.7220 1.6117 -0.3848 +8 H -2.3175 0.8677 -0.5434 +9 H 0.0272 -0.6583 -1.4351 +10 H -0.6212 -1.3058 1.3316 +11 H 0.7834 0.9436 0.2383 +12 H -2.5184 -1.9972 0.2803 +13 H -1.9911 -1.4808 -1.1959 +14 H -0.3706 2.0914 0.9850 +15 H -1.7399 1.2730 1.6840 +16 H 2.7766 0.2838 1.5258 +17 H 1.7358 0.7222 -2.0382 +18 H 2.4426 -1.4150 1.1274 +19 H 1.2800 -0.4572 2.0620 +20 H 2.8718 1.2877 -0.8238 +21 H 2.9737 -0.3863 -1.4022 + + +Energy: -383.568985 Convergence criteria Is converged +Maximum Force: 0.047558 0.002850 No +RMS Force: 0.019231 0.001900 No +Maximum Displacement: 0.009397 0.003150 No +RMS Displacement: 0.003802 0.002100 No + +---------------------------------------------------------------------- + Iteration: 39 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8148 -0.7676 0.3961 +1 C 1.3368 0.0530 -0.0407 +2 C -1.0880 1.2381 0.8065 +3 C 2.0001 -0.4249 1.2399 +4 C 2.2925 0.4223 -1.1465 +5 N 0.3022 -0.8734 -0.4795 +6 N -2.0222 -1.2583 -0.2060 +7 O -1.7238 1.6105 -0.3845 +8 H -2.3200 0.8677 -0.5458 +9 H 0.0271 -0.6576 -1.4343 +10 H -0.6220 -1.3021 1.3317 +11 H 0.7868 0.9453 0.2372 +12 H -2.5165 -1.9951 0.2811 +13 H -1.9890 -1.4798 -1.1943 +14 H -0.3704 2.0819 0.9848 +15 H -1.7423 1.2705 1.6834 +16 H 2.7772 0.2836 1.5260 +17 H 1.7363 0.7219 -2.0384 +18 H 2.4428 -1.4152 1.1271 +19 H 1.2803 -0.4574 2.0617 +20 H 2.8728 1.2873 -0.8243 +21 H 2.9741 -0.3869 -1.4027 + + +Energy: -383.570622 Convergence criteria Is converged +Maximum Force: 0.048116 0.002850 No +RMS Force: 0.019445 0.001900 No +Maximum Displacement: 0.009512 0.003150 No +RMS Displacement: 0.003846 0.002100 No + +---------------------------------------------------------------------- + Iteration: 40 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8161 -0.7598 0.3982 +1 C 1.3377 0.0534 -0.0409 +2 C -1.0906 1.2307 0.8055 +3 C 2.0007 -0.4250 1.2397 +4 C 2.2934 0.4219 -1.1469 +5 N 0.3018 -0.8722 -0.4784 +6 N -2.0234 -1.2540 -0.2051 +7 O -1.7257 1.6093 -0.3841 +8 H -2.3226 0.8676 -0.5483 +9 H 0.0271 -0.6568 -1.4334 +10 H -0.6229 -1.2984 1.3318 +11 H 0.7902 0.9470 0.2360 +12 H -2.5147 -1.9929 0.2819 +13 H -1.9868 -1.4787 -1.1927 +14 H -0.3703 2.0723 0.9847 +15 H -1.7447 1.2678 1.6828 +16 H 2.7778 0.2834 1.5263 +17 H 1.7368 0.7216 -2.0386 +18 H 2.4431 -1.4154 1.1268 +19 H 1.2807 -0.4577 2.0613 +20 H 2.8737 1.2869 -0.8247 +21 H 2.9746 -0.3874 -1.4032 + + +Energy: -383.572294 Convergence criteria Is converged +Maximum Force: 0.048655 0.002850 No +RMS Force: 0.019648 0.001900 No +Maximum Displacement: 0.009623 0.003150 No +RMS Displacement: 0.003889 0.002100 No + +---------------------------------------------------------------------- + Iteration: 41 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8175 -0.7519 0.4002 +1 C 1.3387 0.0538 -0.0410 +2 C -1.0932 1.2232 0.8044 +3 C 2.0013 -0.4250 1.2396 +4 C 2.2942 0.4216 -1.1473 +5 N 0.3014 -0.8710 -0.4773 +6 N -2.0247 -1.2496 -0.2043 +7 O -1.7275 1.6081 -0.3838 +8 H -2.3251 0.8676 -0.5508 +9 H 0.0270 -0.6559 -1.4326 +10 H -0.6238 -1.2946 1.3319 +11 H 0.7937 0.9488 0.2349 +12 H -2.5128 -1.9908 0.2827 +13 H -1.9846 -1.4777 -1.1911 +14 H -0.3701 2.0625 0.9845 +15 H -1.7470 1.2650 1.6821 +16 H 2.7784 0.2832 1.5265 +17 H 1.7373 0.7214 -2.0387 +18 H 2.4434 -1.4156 1.1265 +19 H 1.2811 -0.4580 2.0609 +20 H 2.8746 1.2866 -0.8252 +21 H 2.9751 -0.3880 -1.4037 + + +Energy: -383.574001 Convergence criteria Is converged +Maximum Force: 0.049171 0.002850 No +RMS Force: 0.019838 0.001900 No +Maximum Displacement: 0.009731 0.003150 No +RMS Displacement: 0.003930 0.002100 No + +---------------------------------------------------------------------- + Iteration: 42 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8188 -0.7440 0.4022 +1 C 1.3396 0.0543 -0.0412 +2 C -1.0957 1.2156 0.8032 +3 C 2.0020 -0.4250 1.2394 +4 C 2.2951 0.4212 -1.1478 +5 N 0.3009 -0.8698 -0.4761 +6 N -2.0260 -1.2452 -0.2034 +7 O -1.7293 1.6068 -0.3835 +8 H -2.3278 0.8675 -0.5533 +9 H 0.0269 -0.6551 -1.4317 +10 H -0.6247 -1.2906 1.3321 +11 H 0.7971 0.9506 0.2338 +12 H -2.5109 -1.9886 0.2836 +13 H -1.9824 -1.4766 -1.1895 +14 H -0.3700 2.0527 0.9844 +15 H -1.7493 1.2621 1.6815 +16 H 2.7791 0.2830 1.5268 +17 H 1.7377 0.7211 -2.0389 +18 H 2.4436 -1.4157 1.1262 +19 H 1.2815 -0.4583 2.0606 +20 H 2.8756 1.2862 -0.8258 +21 H 2.9756 -0.3886 -1.4042 + + +Energy: -383.575741 Convergence criteria Is converged +Maximum Force: 0.049659 0.002850 No +RMS Force: 0.020011 0.001900 No +Maximum Displacement: 0.009834 0.003150 No +RMS Displacement: 0.003968 0.002100 No + +---------------------------------------------------------------------- + Iteration: 43 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8202 -0.7361 0.4043 +1 C 1.3406 0.0547 -0.0413 +2 C -1.0982 1.2079 0.8021 +3 C 2.0026 -0.4250 1.2393 +4 C 2.2959 0.4209 -1.1482 +5 N 0.3004 -0.8684 -0.4750 +6 N -2.0273 -1.2407 -0.2026 +7 O -1.7311 1.6054 -0.3832 +8 H -2.3304 0.8675 -0.5558 +9 H 0.0269 -0.6542 -1.4308 +10 H -0.6256 -1.2866 1.3322 +11 H 0.8006 0.9525 0.2327 +12 H -2.5090 -1.9864 0.2844 +13 H -1.9802 -1.4755 -1.1878 +14 H -0.3699 2.0428 0.9842 +15 H -1.7516 1.2591 1.6807 +16 H 2.7797 0.2828 1.5271 +17 H 1.7382 0.7208 -2.0391 +18 H 2.4439 -1.4159 1.1259 +19 H 1.2819 -0.4586 2.0602 +20 H 2.8766 1.2858 -0.8263 +21 H 2.9761 -0.3891 -1.4047 + + +Energy: -383.577509 Convergence criteria Is converged +Maximum Force: 0.050114 0.002850 No +RMS Force: 0.020164 0.001900 No +Maximum Displacement: 0.009932 0.003150 No +RMS Displacement: 0.004002 0.002100 No + +---------------------------------------------------------------------- + Iteration: 44 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8217 -0.7282 0.4063 +1 C 1.3415 0.0552 -0.0414 +2 C -1.1007 1.2002 0.8009 +3 C 2.0033 -0.4250 1.2391 +4 C 2.2968 0.4205 -1.1486 +5 N 0.2999 -0.8670 -0.4737 +6 N -2.0287 -1.2363 -0.2017 +7 O -1.7328 1.6041 -0.3829 +8 H -2.3331 0.8675 -0.5583 +9 H 0.0268 -0.6534 -1.4299 +10 H -0.6266 -1.2824 1.3324 +11 H 0.8042 0.9543 0.2316 +12 H -2.5071 -1.9842 0.2852 +13 H -1.9780 -1.4743 -1.1861 +14 H -0.3697 2.0327 0.9841 +15 H -1.7538 1.2560 1.6799 +16 H 2.7804 0.2826 1.5274 +17 H 1.7387 0.7205 -2.0392 +18 H 2.4442 -1.4160 1.1256 +19 H 1.2824 -0.4588 2.0599 +20 H 2.8776 1.2854 -0.8268 +21 H 2.9766 -0.3897 -1.4052 + + +Energy: -383.579304 Convergence criteria Is converged +Maximum Force: 0.050527 0.002850 No +RMS Force: 0.020294 0.001900 No +Maximum Displacement: 0.010023 0.003150 No +RMS Displacement: 0.004033 0.002100 No + +---------------------------------------------------------------------- + Iteration: 45 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8231 -0.7203 0.4083 +1 C 1.3425 0.0558 -0.0415 +2 C -1.1032 1.1925 0.7997 +3 C 2.0040 -0.4250 1.2390 +4 C 2.2976 0.4201 -1.1490 +5 N 0.2993 -0.8656 -0.4725 +6 N -2.0301 -1.2318 -0.2009 +7 O -1.7346 1.6026 -0.3826 +8 H -2.3358 0.8675 -0.5608 +9 H 0.0267 -0.6525 -1.4289 +10 H -0.6277 -1.2782 1.3326 +11 H 0.8077 0.9563 0.2305 +12 H -2.5052 -1.9819 0.2861 +13 H -1.9757 -1.4732 -1.1844 +14 H -0.3696 2.0226 0.9839 +15 H -1.7560 1.2528 1.6791 +16 H 2.7810 0.2824 1.5277 +17 H 1.7392 0.7202 -2.0394 +18 H 2.4445 -1.4162 1.1253 +19 H 1.2828 -0.4591 2.0595 +20 H 2.8786 1.2850 -0.8274 +21 H 2.9771 -0.3903 -1.4057 + + +Energy: -383.581121 Convergence criteria Is converged +Maximum Force: 0.050894 0.002850 No +RMS Force: 0.020397 0.001900 No +Maximum Displacement: 0.010105 0.003150 No +RMS Displacement: 0.004059 0.002100 No + +---------------------------------------------------------------------- + Iteration: 46 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8246 -0.7125 0.4103 +1 C 1.3435 0.0563 -0.0417 +2 C -1.1056 1.1847 0.7985 +3 C 2.0046 -0.4250 1.2388 +4 C 2.2985 0.4197 -1.1495 +5 N 0.2987 -0.8641 -0.4712 +6 N -2.0316 -1.2273 -0.2000 +7 O -1.7363 1.6012 -0.3824 +8 H -2.3385 0.8675 -0.5634 +9 H 0.0266 -0.6515 -1.4280 +10 H -0.6287 -1.2739 1.3328 +11 H 0.8112 0.9582 0.2294 +12 H -2.5033 -1.9797 0.2869 +13 H -1.9735 -1.4720 -1.1827 +14 H -0.3695 2.0124 0.9838 +15 H -1.7582 1.2494 1.6783 +16 H 2.7817 0.2821 1.5280 +17 H 1.7398 0.7200 -2.0396 +18 H 2.4447 -1.4163 1.1249 +19 H 1.2832 -0.4594 2.0592 +20 H 2.8796 1.2846 -0.8279 +21 H 2.9776 -0.3909 -1.4062 + + +Energy: -383.582955 Convergence criteria Is converged +Maximum Force: 0.051209 0.002850 No +RMS Force: 0.020474 0.001900 No +Maximum Displacement: 0.010179 0.003150 No +RMS Displacement: 0.004079 0.002100 No + +---------------------------------------------------------------------- + Iteration: 47 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8261 -0.7048 0.4123 +1 C 1.3445 0.0569 -0.0417 +2 C -1.1081 1.1770 0.7973 +3 C 2.0053 -0.4250 1.2387 +4 C 2.2993 0.4194 -1.1499 +5 N 0.2981 -0.8625 -0.4699 +6 N -2.0330 -1.2228 -0.1992 +7 O -1.7380 1.5997 -0.3821 +8 H -2.3412 0.8675 -0.5659 +9 H 0.0264 -0.6506 -1.4270 +10 H -0.6298 -1.2694 1.3330 +11 H 0.8148 0.9602 0.2284 +12 H -2.5014 -1.9774 0.2878 +13 H -1.9712 -1.4708 -1.1809 +14 H -0.3695 2.0022 0.9836 +15 H -1.7603 1.2459 1.6774 +16 H 2.7824 0.2819 1.5283 +17 H 1.7403 0.7197 -2.0398 +18 H 2.4450 -1.4164 1.1246 +19 H 1.2837 -0.4597 2.0588 +20 H 2.8806 1.2842 -0.8285 +21 H 2.9781 -0.3915 -1.4068 + + +Energy: -383.584802 Convergence criteria Is converged +Maximum Force: 0.051467 0.002850 No +RMS Force: 0.020524 0.001900 No +Maximum Displacement: 0.010242 0.003150 No +RMS Displacement: 0.004095 0.002100 No + +---------------------------------------------------------------------- + Iteration: 48 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8276 -0.6971 0.4142 +1 C 1.3454 0.0574 -0.0418 +2 C -1.1105 1.1693 0.7960 +3 C 2.0060 -0.4249 1.2386 +4 C 2.3002 0.4190 -1.1503 +5 N 0.2974 -0.8608 -0.4686 +6 N -2.0345 -1.2183 -0.1983 +7 O -1.7397 1.5982 -0.3819 +8 H -2.3440 0.8675 -0.5684 +9 H 0.0263 -0.6496 -1.4260 +10 H -0.6309 -1.2649 1.3333 +11 H 0.8184 0.9623 0.2274 +12 H -2.4995 -1.9751 0.2886 +13 H -1.9690 -1.4696 -1.1791 +14 H -0.3694 1.9919 0.9834 +15 H -1.7624 1.2423 1.6765 +16 H 2.7831 0.2817 1.5286 +17 H 1.7408 0.7194 -2.0400 +18 H 2.4453 -1.4165 1.1243 +19 H 1.2841 -0.4599 2.0585 +20 H 2.8816 1.2838 -0.8291 +21 H 2.9786 -0.3921 -1.4073 + + +Energy: -383.586657 Convergence criteria Is converged +Maximum Force: 0.051664 0.002850 No +RMS Force: 0.020548 0.001900 No +Maximum Displacement: 0.010293 0.003150 No +RMS Displacement: 0.004105 0.002100 No + +---------------------------------------------------------------------- + Iteration: 49 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8292 -0.6896 0.4161 +1 C 1.3464 0.0580 -0.0419 +2 C -1.1129 1.1616 0.7948 +3 C 2.0067 -0.4249 1.2384 +4 C 2.3011 0.4186 -1.1508 +5 N 0.2967 -0.8591 -0.4673 +6 N -2.0361 -1.2139 -0.1975 +7 O -1.7414 1.5966 -0.3817 +8 H -2.3468 0.8676 -0.5710 +9 H 0.0262 -0.6486 -1.4250 +10 H -0.6320 -1.2603 1.3336 +11 H 0.8220 0.9643 0.2264 +12 H -2.4976 -1.9729 0.2895 +13 H -1.9667 -1.4684 -1.1773 +14 H -0.3693 1.9816 0.9833 +15 H -1.7644 1.2386 1.6755 +16 H 2.7838 0.2815 1.5289 +17 H 1.7413 0.7191 -2.0402 +18 H 2.4456 -1.4167 1.1239 +19 H 1.2846 -0.4602 2.0582 +20 H 2.8827 1.2833 -0.8297 +21 H 2.9791 -0.3928 -1.4078 + + +Energy: -383.588515 Convergence criteria Is converged +Maximum Force: 0.051798 0.002850 No +RMS Force: 0.020546 0.001900 No +Maximum Displacement: 0.010333 0.003150 No +RMS Displacement: 0.004110 0.002100 No + +---------------------------------------------------------------------- + Iteration: 50 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8307 -0.6821 0.4180 +1 C 1.3474 0.0586 -0.0420 +2 C -1.1152 1.1540 0.7935 +3 C 2.0074 -0.4249 1.2383 +4 C 2.3019 0.4182 -1.1512 +5 N 0.2960 -0.8573 -0.4659 +6 N -2.0376 -1.2094 -0.1967 +7 O -1.7430 1.5951 -0.3816 +8 H -2.3496 0.8677 -0.5735 +9 H 0.0260 -0.6476 -1.4240 +10 H -0.6332 -1.2557 1.3339 +11 H 0.8256 0.9665 0.2254 +12 H -2.4956 -1.9706 0.2904 +13 H -1.9644 -1.4671 -1.1755 +14 H -0.3693 1.9712 0.9831 +15 H -1.7665 1.2348 1.6746 +16 H 2.7846 0.2813 1.5292 +17 H 1.7419 0.7188 -2.0404 +18 H 2.4458 -1.4168 1.1236 +19 H 1.2851 -0.4604 2.0579 +20 H 2.8838 1.2829 -0.8303 +21 H 2.9796 -0.3934 -1.4083 + + +Energy: -383.590371 Convergence criteria Is converged +Maximum Force: 0.051868 0.002850 No +RMS Force: 0.020519 0.001900 No +Maximum Displacement: 0.010360 0.003150 No +RMS Displacement: 0.004109 0.002100 No + +---------------------------------------------------------------------- + Iteration: 51 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8323 -0.6748 0.4198 +1 C 1.3484 0.0593 -0.0420 +2 C -1.1176 1.1464 0.7923 +3 C 2.0081 -0.4248 1.2382 +4 C 2.3028 0.4178 -1.1516 +5 N 0.2953 -0.8555 -0.4646 +6 N -2.0392 -1.2050 -0.1959 +7 O -1.7446 1.5935 -0.3815 +8 H -2.3523 0.8677 -0.5761 +9 H 0.0258 -0.6465 -1.4230 +10 H -0.6344 -1.2510 1.3342 +11 H 0.8292 0.9686 0.2245 +12 H -2.4937 -1.9683 0.2913 +13 H -1.9622 -1.4659 -1.1736 +14 H -0.3692 1.9608 0.9830 +15 H -1.7684 1.2309 1.6736 +16 H 2.7853 0.2810 1.5296 +17 H 1.7424 0.7185 -2.0406 +18 H 2.4461 -1.4169 1.1232 +19 H 1.2856 -0.4607 2.0575 +20 H 2.8848 1.2824 -0.8309 +21 H 2.9801 -0.3940 -1.4089 + + +Energy: -383.592222 Convergence criteria Is converged +Maximum Force: 0.051874 0.002850 No +RMS Force: 0.020468 0.001900 No +Maximum Displacement: 0.010374 0.003150 No +RMS Displacement: 0.004104 0.002100 No + +---------------------------------------------------------------------- + Iteration: 52 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8339 -0.6676 0.4215 +1 C 1.3493 0.0599 -0.0421 +2 C -1.1199 1.1390 0.7910 +3 C 2.0088 -0.4248 1.2380 +4 C 2.3037 0.4174 -1.1521 +5 N 0.2945 -0.8536 -0.4632 +6 N -2.0408 -1.2006 -0.1951 +7 O -1.7462 1.5919 -0.3813 +8 H -2.3551 0.8678 -0.5786 +9 H 0.0257 -0.6455 -1.4220 +10 H -0.6356 -1.2462 1.3346 +11 H 0.8328 0.9708 0.2235 +12 H -2.4918 -1.9660 0.2922 +13 H -1.9599 -1.4646 -1.1718 +14 H -0.3692 1.9505 0.9828 +15 H -1.7704 1.2269 1.6726 +16 H 2.7860 0.2808 1.5299 +17 H 1.7430 0.7182 -2.0408 +18 H 2.4464 -1.4170 1.1229 +19 H 1.2860 -0.4609 2.0572 +20 H 2.8859 1.2820 -0.8315 +21 H 2.9806 -0.3947 -1.4094 + + +Energy: -383.594062 Convergence criteria Is converged +Maximum Force: 0.051814 0.002850 No +RMS Force: 0.020392 0.001900 No +Maximum Displacement: 0.010375 0.003150 No +RMS Displacement: 0.004094 0.002100 No + +---------------------------------------------------------------------- + Iteration: 53 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8355 -0.6606 0.4233 +1 C 1.3503 0.0606 -0.0421 +2 C -1.1222 1.1316 0.7898 +3 C 2.0095 -0.4247 1.2379 +4 C 2.3046 0.4169 -1.1525 +5 N 0.2938 -0.8516 -0.4618 +6 N -2.0424 -1.1963 -0.1943 +7 O -1.7477 1.5902 -0.3813 +8 H -2.3579 0.8680 -0.5811 +9 H 0.0255 -0.6444 -1.4210 +10 H -0.6368 -1.2414 1.3350 +11 H 0.8364 0.9730 0.2226 +12 H -2.4899 -1.9637 0.2931 +13 H -1.9577 -1.4633 -1.1699 +14 H -0.3691 1.9401 0.9827 +15 H -1.7723 1.2229 1.6715 +16 H 2.7868 0.2806 1.5303 +17 H 1.7435 0.7179 -2.0410 +18 H 2.4467 -1.4171 1.1225 +19 H 1.2865 -0.4612 2.0569 +20 H 2.8870 1.2815 -0.8322 +21 H 2.9811 -0.3953 -1.4100 + + +Energy: -383.595887 Convergence criteria Is converged +Maximum Force: 0.051688 0.002850 No +RMS Force: 0.020289 0.001900 No +Maximum Displacement: 0.010363 0.003150 No +RMS Displacement: 0.004078 0.002100 No + +---------------------------------------------------------------------- + Iteration: 54 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8371 -0.6537 0.4249 +1 C 1.3513 0.0613 -0.0421 +2 C -1.1245 1.1243 0.7885 +3 C 2.0102 -0.4247 1.2378 +4 C 2.3054 0.4165 -1.1530 +5 N 0.2930 -0.8496 -0.4604 +6 N -2.0440 -1.1920 -0.1935 +7 O -1.7493 1.5886 -0.3812 +8 H -2.3607 0.8681 -0.5836 +9 H 0.0253 -0.6433 -1.4199 +10 H -0.6381 -1.2365 1.3355 +11 H 0.8400 0.9752 0.2218 +12 H -2.4880 -1.9614 0.2940 +13 H -1.9555 -1.4620 -1.1681 +14 H -0.3691 1.9298 0.9826 +15 H -1.7743 1.2187 1.6705 +16 H 2.7876 0.2803 1.5306 +17 H 1.7441 0.7176 -2.0412 +18 H 2.4470 -1.4172 1.1221 +19 H 1.2870 -0.4614 2.0566 +20 H 2.8881 1.2810 -0.8328 +21 H 2.9816 -0.3960 -1.4105 + + +Energy: -383.597692 Convergence criteria Is converged +Maximum Force: 0.051493 0.002850 No +RMS Force: 0.020157 0.001900 No +Maximum Displacement: 0.010338 0.003150 No +RMS Displacement: 0.004058 0.002100 No + +---------------------------------------------------------------------- + Iteration: 55 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8387 -0.6471 0.4265 +1 C 1.3522 0.0620 -0.0421 +2 C -1.1268 1.1172 0.7872 +3 C 2.0109 -0.4246 1.2377 +4 C 2.3063 0.4161 -1.1534 +5 N 0.2922 -0.8476 -0.4590 +6 N -2.0456 -1.1878 -0.1927 +7 O -1.7507 1.5869 -0.3812 +8 H -2.3635 0.8682 -0.5861 +9 H 0.0250 -0.6421 -1.4189 +10 H -0.6394 -1.2316 1.3360 +11 H 0.8435 0.9774 0.2209 +12 H -2.4862 -1.9591 0.2949 +13 H -1.9533 -1.4607 -1.1662 +14 H -0.3690 1.9195 0.9824 +15 H -1.7762 1.2145 1.6694 +16 H 2.7883 0.2801 1.5310 +17 H 1.7447 0.7172 -2.0414 +18 H 2.4473 -1.4173 1.1217 +19 H 1.2875 -0.4617 2.0563 +20 H 2.8893 1.2805 -0.8335 +21 H 2.9821 -0.3967 -1.4110 + + +Energy: -383.599473 Convergence criteria Is converged +Maximum Force: 0.051228 0.002850 No +RMS Force: 0.019997 0.001900 No +Maximum Displacement: 0.010299 0.003150 No +RMS Displacement: 0.004031 0.002100 No + +---------------------------------------------------------------------- + Iteration: 56 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8403 -0.6406 0.4281 +1 C 1.3532 0.0627 -0.0421 +2 C -1.1290 1.1102 0.7860 +3 C 2.0116 -0.4245 1.2376 +4 C 2.3072 0.4157 -1.1539 +5 N 0.2913 -0.8455 -0.4576 +6 N -2.0472 -1.1836 -0.1920 +7 O -1.7522 1.5853 -0.3812 +8 H -2.3663 0.8684 -0.5886 +9 H 0.0248 -0.6410 -1.4179 +10 H -0.6407 -1.2267 1.3365 +11 H 0.8471 0.9797 0.2201 +12 H -2.4843 -1.9568 0.2959 +13 H -1.9511 -1.4594 -1.1644 +14 H -0.3690 1.9092 0.9823 +15 H -1.7780 1.2102 1.6683 +16 H 2.7891 0.2799 1.5313 +17 H 1.7452 0.7169 -2.0416 +18 H 2.4475 -1.4173 1.1214 +19 H 1.2880 -0.4619 2.0560 +20 H 2.8904 1.2800 -0.8342 +21 H 2.9826 -0.3973 -1.4116 + + +Energy: -383.601225 Convergence criteria Is converged +Maximum Force: 0.050891 0.002850 No +RMS Force: 0.019808 0.001900 No +Maximum Displacement: 0.010246 0.003150 No +RMS Displacement: 0.003999 0.002100 No + +---------------------------------------------------------------------- + Iteration: 57 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8419 -0.6343 0.4296 +1 C 1.3541 0.0635 -0.0421 +2 C -1.1313 1.1034 0.7847 +3 C 2.0123 -0.4244 1.2374 +4 C 2.3080 0.4152 -1.1543 +5 N 0.2905 -0.8433 -0.4562 +6 N -2.0489 -1.1796 -0.1912 +7 O -1.7537 1.5837 -0.3812 +8 H -2.3691 0.8685 -0.5910 +9 H 0.0246 -0.6398 -1.4168 +10 H -0.6420 -1.2218 1.3370 +11 H 0.8507 0.9820 0.2193 +12 H -2.4825 -1.9545 0.2968 +13 H -1.9489 -1.4580 -1.1625 +14 H -0.3689 1.8991 0.9822 +15 H -1.7799 1.2058 1.6672 +16 H 2.7899 0.2796 1.5317 +17 H 1.7458 0.7166 -2.0418 +18 H 2.4478 -1.4174 1.1210 +19 H 1.2885 -0.4622 2.0557 +20 H 2.8915 1.2795 -0.8349 +21 H 2.9831 -0.3980 -1.4121 + + +Energy: -383.602942 Convergence criteria Is converged +Maximum Force: 0.050480 0.002850 No +RMS Force: 0.019590 0.001900 No +Maximum Displacement: 0.010178 0.003150 No +RMS Displacement: 0.003962 0.002100 No + +---------------------------------------------------------------------- + Iteration: 58 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8436 -0.6282 0.4310 +1 C 1.3550 0.0642 -0.0420 +2 C -1.1335 1.0967 0.7835 +3 C 2.0130 -0.4243 1.2373 +4 C 2.3089 0.4148 -1.1548 +5 N 0.2897 -0.8412 -0.4548 +6 N -2.0505 -1.1756 -0.1905 +7 O -1.7551 1.5820 -0.3813 +8 H -2.3718 0.8687 -0.5935 +9 H 0.0243 -0.6386 -1.4158 +10 H -0.6433 -1.2168 1.3376 +11 H 0.8543 0.9843 0.2185 +12 H -2.4807 -1.9523 0.2978 +13 H -1.9467 -1.4567 -1.1607 +14 H -0.3689 1.8890 0.9821 +15 H -1.7817 1.2014 1.6661 +16 H 2.7907 0.2794 1.5321 +17 H 1.7464 0.7163 -2.0421 +18 H 2.4481 -1.4175 1.1206 +19 H 1.2891 -0.4624 2.0554 +20 H 2.8927 1.2790 -0.8356 +21 H 2.9836 -0.3987 -1.4127 + + +Energy: -383.604620 Convergence criteria Is converged +Maximum Force: 0.049995 0.002850 No +RMS Force: 0.019346 0.001900 No +Maximum Displacement: 0.010096 0.003150 No +RMS Displacement: 0.003918 0.002100 No + +---------------------------------------------------------------------- + Iteration: 59 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8452 -0.6223 0.4324 +1 C 1.3560 0.0650 -0.0420 +2 C -1.1357 1.0903 0.7823 +3 C 2.0137 -0.4243 1.2372 +4 C 2.3098 0.4143 -1.1553 +5 N 0.2889 -0.8390 -0.4534 +6 N -2.0521 -1.1717 -0.1898 +7 O -1.7565 1.5804 -0.3814 +8 H -2.3746 0.8689 -0.5959 +9 H 0.0241 -0.6374 -1.4148 +10 H -0.6447 -1.2119 1.3383 +11 H 0.8578 0.9867 0.2177 +12 H -2.4789 -1.9500 0.2987 +13 H -1.9446 -1.4554 -1.1589 +14 H -0.3688 1.8790 0.9820 +15 H -1.7836 1.1970 1.6651 +16 H 2.7915 0.2791 1.5324 +17 H 1.7469 0.7160 -2.0423 +18 H 2.4484 -1.4176 1.1202 +19 H 1.2896 -0.4626 2.0551 +20 H 2.8938 1.2785 -0.8363 +21 H 2.9841 -0.3994 -1.4132 + + +Energy: -383.606255 Convergence criteria Is converged +Maximum Force: 0.049438 0.002850 No +RMS Force: 0.019076 0.001900 No +Maximum Displacement: 0.009999 0.003150 No +RMS Displacement: 0.003869 0.002100 No + +---------------------------------------------------------------------- + Iteration: 60 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8468 -0.6167 0.4337 +1 C 1.3569 0.0658 -0.0419 +2 C -1.1379 1.0840 0.7811 +3 C 2.0144 -0.4242 1.2371 +4 C 2.3106 0.4139 -1.1557 +5 N 0.2880 -0.8368 -0.4521 +6 N -2.0536 -1.1679 -0.1891 +7 O -1.7578 1.5788 -0.3815 +8 H -2.3773 0.8691 -0.5982 +9 H 0.0238 -0.6361 -1.4137 +10 H -0.6460 -1.2070 1.3390 +11 H 0.8613 0.9890 0.2170 +12 H -2.4772 -1.9478 0.2997 +13 H -1.9425 -1.4540 -1.1570 +14 H -0.3688 1.8691 0.9820 +15 H -1.7854 1.1925 1.6640 +16 H 2.7923 0.2789 1.5328 +17 H 1.7475 0.7156 -2.0425 +18 H 2.4487 -1.4176 1.1198 +19 H 1.2901 -0.4628 2.0549 +20 H 2.8950 1.2779 -0.8370 +21 H 2.9846 -0.4001 -1.4137 + + +Energy: -383.607844 Convergence criteria Is converged +Maximum Force: 0.048810 0.002850 No +RMS Force: 0.018784 0.001900 No +Maximum Displacement: 0.009888 0.003150 No +RMS Displacement: 0.003815 0.002100 No + +---------------------------------------------------------------------- + Iteration: 61 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8484 -0.6113 0.4349 +1 C 1.3578 0.0666 -0.0418 +2 C -1.1401 1.0779 0.7799 +3 C 2.0150 -0.4241 1.2370 +4 C 2.3114 0.4134 -1.1562 +5 N 0.2872 -0.8345 -0.4507 +6 N -2.0552 -1.1642 -0.1884 +7 O -1.7592 1.5772 -0.3816 +8 H -2.3800 0.8693 -0.6006 +9 H 0.0235 -0.6348 -1.4127 +10 H -0.6474 -1.2021 1.3397 +11 H 0.8648 0.9914 0.2163 +12 H -2.4755 -1.9456 0.3007 +13 H -1.9404 -1.4527 -1.1553 +14 H -0.3687 1.8593 0.9819 +15 H -1.7872 1.1880 1.6629 +16 H 2.7931 0.2786 1.5332 +17 H 1.7481 0.7153 -2.0428 +18 H 2.4490 -1.4177 1.1193 +19 H 1.2906 -0.4631 2.0546 +20 H 2.8962 1.2774 -0.8377 +21 H 2.9851 -0.4008 -1.4143 + + +Energy: -383.609384 Convergence criteria Is converged +Maximum Force: 0.048115 0.002850 No +RMS Force: 0.018470 0.001900 No +Maximum Displacement: 0.009762 0.003150 No +RMS Displacement: 0.003757 0.002100 No + +---------------------------------------------------------------------- + Iteration: 62 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8499 -0.6062 0.4361 +1 C 1.3586 0.0674 -0.0418 +2 C -1.1422 1.0721 0.7788 +3 C 2.0157 -0.4240 1.2369 +4 C 2.3123 0.4130 -1.1566 +5 N 0.2864 -0.8323 -0.4494 +6 N -2.0567 -1.1606 -0.1878 +7 O -1.7605 1.5756 -0.3817 +8 H -2.3826 0.8696 -0.6029 +9 H 0.0232 -0.6336 -1.4117 +10 H -0.6487 -1.1972 1.3404 +11 H 0.8683 0.9938 0.2157 +12 H -2.4738 -1.9435 0.3016 +13 H -1.9384 -1.4514 -1.1535 +14 H -0.3686 1.8497 0.9819 +15 H -1.7891 1.1835 1.6618 +16 H 2.7939 0.2784 1.5335 +17 H 1.7487 0.7150 -2.0430 +18 H 2.4492 -1.4177 1.1189 +19 H 1.2911 -0.4633 2.0543 +20 H 2.8974 1.2768 -0.8385 +21 H 2.9856 -0.4015 -1.4148 + + +Energy: -383.610872 Convergence criteria Is converged +Maximum Force: 0.047357 0.002850 No +RMS Force: 0.018138 0.001900 No +Maximum Displacement: 0.009623 0.003150 No +RMS Displacement: 0.003694 0.002100 No + +---------------------------------------------------------------------- + Iteration: 63 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8515 -0.6013 0.4371 +1 C 1.3595 0.0682 -0.0417 +2 C -1.1444 1.0665 0.7777 +3 C 2.0164 -0.4239 1.2368 +4 C 2.3131 0.4125 -1.1571 +5 N 0.2856 -0.8300 -0.4481 +6 N -2.0583 -1.1571 -0.1871 +7 O -1.7618 1.5741 -0.3819 +8 H -2.3852 0.8698 -0.6051 +9 H 0.0230 -0.6323 -1.4107 +10 H -0.6501 -1.1924 1.3412 +11 H 0.8717 0.9962 0.2150 +12 H -2.4722 -1.9414 0.3026 +13 H -1.9364 -1.4501 -1.1517 +14 H -0.3685 1.8402 0.9819 +15 H -1.7909 1.1790 1.6607 +16 H 2.7948 0.2781 1.5339 +17 H 1.7493 0.7146 -2.0433 +18 H 2.4495 -1.4177 1.1185 +19 H 1.2917 -0.4635 2.0541 +20 H 2.8985 1.2763 -0.8392 +21 H 2.9860 -0.4023 -1.4153 + + +Energy: -383.612306 Convergence criteria Is converged +Maximum Force: 0.046540 0.002850 No +RMS Force: 0.017791 0.001900 No +Maximum Displacement: 0.009471 0.003150 No +RMS Displacement: 0.003628 0.002100 No + +---------------------------------------------------------------------- + Iteration: 64 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8530 -0.5967 0.4382 +1 C 1.3604 0.0691 -0.0416 +2 C -1.1465 1.0611 0.7766 +3 C 2.0171 -0.4237 1.2367 +4 C 2.3139 0.4120 -1.1575 +5 N 0.2848 -0.8278 -0.4468 +6 N -2.0597 -1.1537 -0.1865 +7 O -1.7630 1.5726 -0.3821 +8 H -2.3878 0.8701 -0.6073 +9 H 0.0227 -0.6309 -1.4097 +10 H -0.6514 -1.1876 1.3421 +11 H 0.8752 0.9985 0.2144 +12 H -2.4706 -1.9393 0.3036 +13 H -1.9345 -1.4488 -1.1500 +14 H -0.3683 1.8309 0.9819 +15 H -1.7927 1.1744 1.6597 +16 H 2.7956 0.2779 1.5343 +17 H 1.7499 0.7143 -2.0435 +18 H 2.4498 -1.4178 1.1181 +19 H 1.2922 -0.4637 2.0538 +20 H 2.8997 1.2757 -0.8400 +21 H 2.9865 -0.4030 -1.4159 + + +Energy: -383.613684 Convergence criteria Is converged +Maximum Force: 0.045670 0.002850 No +RMS Force: 0.017430 0.001900 No +Maximum Displacement: 0.009308 0.003150 No +RMS Displacement: 0.003558 0.002100 No + +---------------------------------------------------------------------- + Iteration: 65 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8545 -0.5923 0.4391 +1 C 1.3612 0.0699 -0.0415 +2 C -1.1486 1.0560 0.7755 +3 C 2.0178 -0.4236 1.2366 +4 C 2.3147 0.4116 -1.1579 +5 N 0.2840 -0.8255 -0.4455 +6 N -2.0612 -1.1505 -0.1859 +7 O -1.7643 1.5712 -0.3823 +8 H -2.3904 0.8703 -0.6095 +9 H 0.0224 -0.6296 -1.4087 +10 H -0.6528 -1.1829 1.3430 +11 H 0.8785 1.0009 0.2138 +12 H -2.4691 -1.9373 0.3046 +13 H -1.9325 -1.4475 -1.1483 +14 H -0.3682 1.8218 0.9820 +15 H -1.7946 1.1699 1.6586 +16 H 2.7964 0.2776 1.5347 +17 H 1.7505 0.7140 -2.0438 +18 H 2.4501 -1.4178 1.1176 +19 H 1.2927 -0.4639 2.0536 +20 H 2.9009 1.2751 -0.8407 +21 H 2.9869 -0.4037 -1.4164 + + +Energy: -383.615007 Convergence criteria Is converged +Maximum Force: 0.044752 0.002850 No +RMS Force: 0.017059 0.001900 No +Maximum Displacement: 0.009134 0.003150 No +RMS Displacement: 0.003486 0.002100 No + +---------------------------------------------------------------------- + Iteration: 66 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8560 -0.5882 0.4400 +1 C 1.3620 0.0708 -0.0414 +2 C -1.1507 1.0510 0.7744 +3 C 2.0185 -0.4235 1.2365 +4 C 2.3156 0.4111 -1.1584 +5 N 0.2832 -0.8233 -0.4443 +6 N -2.0626 -1.1473 -0.1853 +7 O -1.7655 1.5698 -0.3826 +8 H -2.3929 0.8706 -0.6116 +9 H 0.0220 -0.6283 -1.4077 +10 H -0.6542 -1.1783 1.3439 +11 H 0.8819 1.0033 0.2133 +12 H -2.4676 -1.9353 0.3055 +13 H -1.9307 -1.4463 -1.1467 +14 H -0.3681 1.8128 0.9820 +15 H -1.7964 1.1655 1.6576 +16 H 2.7973 0.2774 1.5351 +17 H 1.7511 0.7136 -2.0440 +18 H 2.4504 -1.4178 1.1172 +19 H 1.2933 -0.4641 2.0533 +20 H 2.9021 1.2745 -0.8415 +21 H 2.9874 -0.4045 -1.4169 + + +Energy: -383.616273 Convergence criteria Is converged +Maximum Force: 0.043792 0.002850 No +RMS Force: 0.016680 0.001900 No +Maximum Displacement: 0.008950 0.003150 No +RMS Displacement: 0.003412 0.002100 No + +---------------------------------------------------------------------- + Iteration: 67 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8575 -0.5843 0.4408 +1 C 1.3628 0.0717 -0.0412 +2 C -1.1529 1.0463 0.7734 +3 C 2.0191 -0.4234 1.2364 +4 C 2.3163 0.4106 -1.1588 +5 N 0.2824 -0.8210 -0.4431 +6 N -2.0640 -1.1443 -0.1848 +7 O -1.7667 1.5684 -0.3828 +8 H -2.3953 0.8709 -0.6137 +9 H 0.0217 -0.6269 -1.4067 +10 H -0.6555 -1.1738 1.3448 +11 H 0.8852 1.0057 0.2128 +12 H -2.4662 -1.9333 0.3065 +13 H -1.9288 -1.4450 -1.1451 +14 H -0.3679 1.8041 0.9821 +15 H -1.7983 1.1610 1.6566 +16 H 2.7981 0.2771 1.5355 +17 H 1.7517 0.7133 -2.0443 +18 H 2.4506 -1.4178 1.1167 +19 H 1.2938 -0.4643 2.0531 +20 H 2.9033 1.2739 -0.8423 +21 H 2.9878 -0.4052 -1.4174 + + +Energy: -383.617483 Convergence criteria Is converged +Maximum Force: 0.042797 0.002850 No +RMS Force: 0.016295 0.001900 No +Maximum Displacement: 0.008758 0.003150 No +RMS Displacement: 0.003336 0.002100 No + +---------------------------------------------------------------------- + Iteration: 68 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8589 -0.5806 0.4416 +1 C 1.3636 0.0725 -0.0411 +2 C -1.1549 1.0419 0.7724 +3 C 2.0198 -0.4233 1.2364 +4 C 2.3171 0.4101 -1.1593 +5 N 0.2817 -0.8188 -0.4420 +6 N -2.0653 -1.1414 -0.1842 +7 O -1.7679 1.5671 -0.3831 +8 H -2.3978 0.8712 -0.6158 +9 H 0.0214 -0.6255 -1.4058 +10 H -0.6569 -1.1693 1.3458 +11 H 0.8885 1.0081 0.2123 +12 H -2.4648 -1.9314 0.3075 +13 H -1.9270 -1.4438 -1.1435 +14 H -0.3678 1.7955 0.9822 +15 H -1.8002 1.1566 1.6556 +16 H 2.7989 0.2768 1.5358 +17 H 1.7523 0.7130 -2.0445 +18 H 2.4509 -1.4179 1.1163 +19 H 1.2943 -0.4645 2.0528 +20 H 2.9045 1.2733 -0.8431 +21 H 2.9882 -0.4060 -1.4179 + + +Energy: -383.618638 Convergence criteria Is converged +Maximum Force: 0.041773 0.002850 No +RMS Force: 0.015908 0.001900 No +Maximum Displacement: 0.008559 0.003150 No +RMS Displacement: 0.003259 0.002100 No + +---------------------------------------------------------------------- + Iteration: 69 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8603 -0.5771 0.4423 +1 C 1.3643 0.0734 -0.0410 +2 C -1.1570 1.0376 0.7715 +3 C 2.0205 -0.4231 1.2363 +4 C 2.3179 0.4096 -1.1597 +5 N 0.2810 -0.8167 -0.4408 +6 N -2.0666 -1.1387 -0.1837 +7 O -1.7691 1.5658 -0.3833 +8 H -2.4001 0.8715 -0.6178 +9 H 0.0211 -0.6241 -1.4048 +10 H -0.6582 -1.1649 1.3468 +11 H 0.8917 1.0105 0.2118 +12 H -2.4635 -1.9296 0.3084 +13 H -1.9253 -1.4426 -1.1420 +14 H -0.3676 1.7871 0.9824 +15 H -1.8021 1.1522 1.6546 +16 H 2.7998 0.2766 1.5362 +17 H 1.7529 0.7126 -2.0448 +18 H 2.4512 -1.4179 1.1158 +19 H 1.2949 -0.4646 2.0526 +20 H 2.9058 1.2727 -0.8439 +21 H 2.9886 -0.4068 -1.4184 + + +Energy: -383.619738 Convergence criteria Is converged +Maximum Force: 0.040727 0.002850 No +RMS Force: 0.015520 0.001900 No +Maximum Displacement: 0.008355 0.003150 No +RMS Displacement: 0.003182 0.002100 No + +---------------------------------------------------------------------- + Iteration: 70 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8617 -0.5739 0.4429 +1 C 1.3651 0.0743 -0.0408 +2 C -1.1591 1.0336 0.7706 +3 C 2.0211 -0.4230 1.2362 +4 C 2.3187 0.4092 -1.1601 +5 N 0.2803 -0.8145 -0.4397 +6 N -2.0679 -1.1360 -0.1832 +7 O -1.7702 1.5646 -0.3836 +8 H -2.4025 0.8719 -0.6197 +9 H 0.0208 -0.6227 -1.4039 +10 H -0.6595 -1.1606 1.3478 +11 H 0.8949 1.0129 0.2113 +12 H -2.4622 -1.9278 0.3094 +13 H -1.9236 -1.4415 -1.1405 +14 H -0.3674 1.7790 0.9825 +15 H -1.8039 1.1479 1.6536 +16 H 2.8006 0.2763 1.5366 +17 H 1.7535 0.7123 -2.0451 +18 H 2.4514 -1.4179 1.1153 +19 H 1.2954 -0.4648 2.0524 +20 H 2.9070 1.2721 -0.8447 +21 H 2.9890 -0.4075 -1.4189 + + +Energy: -383.620784 Convergence criteria Is converged +Maximum Force: 0.039663 0.002850 No +RMS Force: 0.015133 0.001900 No +Maximum Displacement: 0.008145 0.003150 No +RMS Displacement: 0.003104 0.002100 No + +---------------------------------------------------------------------- + Iteration: 71 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8630 -0.5709 0.4436 +1 C 1.3658 0.0752 -0.0407 +2 C -1.1611 1.0298 0.7697 +3 C 2.0218 -0.4228 1.2361 +4 C 2.3194 0.4087 -1.1605 +5 N 0.2796 -0.8124 -0.4387 +6 N -2.0691 -1.1335 -0.1828 +7 O -1.7713 1.5635 -0.3839 +8 H -2.4047 0.8722 -0.6217 +9 H 0.0204 -0.6213 -1.4030 +10 H -0.6608 -1.1564 1.3489 +11 H 0.8981 1.0152 0.2109 +12 H -2.4610 -1.9260 0.3104 +13 H -1.9219 -1.4404 -1.1391 +14 H -0.3672 1.7711 0.9827 +15 H -1.8059 1.1436 1.6527 +16 H 2.8014 0.2760 1.5370 +17 H 1.7542 0.7119 -2.0454 +18 H 2.4517 -1.4178 1.1149 +19 H 1.2959 -0.4650 2.0522 +20 H 2.9082 1.2715 -0.8455 +21 H 2.9894 -0.4083 -1.4194 + + +Energy: -383.621779 Convergence criteria Is converged +Maximum Force: 0.038589 0.002850 No +RMS Force: 0.014749 0.001900 No +Maximum Displacement: 0.007933 0.003150 No +RMS Displacement: 0.003027 0.002100 No + +---------------------------------------------------------------------- + Iteration: 72 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8643 -0.5681 0.4441 +1 C 1.3665 0.0761 -0.0405 +2 C -1.1631 1.0261 0.7688 +3 C 2.0224 -0.4227 1.2360 +4 C 2.3202 0.4082 -1.1609 +5 N 0.2789 -0.8102 -0.4376 +6 N -2.0703 -1.1312 -0.1823 +7 O -1.7724 1.5624 -0.3842 +8 H -2.4070 0.8726 -0.6235 +9 H 0.0201 -0.6199 -1.4021 +10 H -0.6621 -1.1523 1.3500 +11 H 0.9012 1.0176 0.2105 +12 H -2.4598 -1.9244 0.3113 +13 H -1.9203 -1.4393 -1.1377 +14 H -0.3670 1.7634 0.9829 +15 H -1.8078 1.1394 1.6518 +16 H 2.8023 0.2758 1.5374 +17 H 1.7548 0.7116 -2.0456 +18 H 2.4520 -1.4178 1.1144 +19 H 1.2965 -0.4652 2.0520 +20 H 2.9094 1.2708 -0.8463 +21 H 2.9898 -0.4091 -1.4199 + + +Energy: -383.622724 Convergence criteria Is converged +Maximum Force: 0.037510 0.002850 No +RMS Force: 0.014369 0.001900 No +Maximum Displacement: 0.007718 0.003150 No +RMS Displacement: 0.002950 0.002100 No + +---------------------------------------------------------------------- + Iteration: 73 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8655 -0.5654 0.4446 +1 C 1.3672 0.0770 -0.0403 +2 C -1.1652 1.0227 0.7680 +3 C 2.0231 -0.4226 1.2359 +4 C 2.3209 0.4077 -1.1613 +5 N 0.2783 -0.8082 -0.4366 +6 N -2.0714 -1.1289 -0.1819 +7 O -1.7735 1.5613 -0.3845 +8 H -2.4091 0.8730 -0.6253 +9 H 0.0198 -0.6184 -1.4013 +10 H -0.6634 -1.1483 1.3511 +11 H 0.9043 1.0199 0.2101 +12 H -2.4587 -1.9227 0.3122 +13 H -1.9188 -1.4382 -1.1364 +14 H -0.3668 1.7558 0.9832 +15 H -1.8097 1.1352 1.6509 +16 H 2.8031 0.2755 1.5378 +17 H 1.7554 0.7112 -2.0459 +18 H 2.4522 -1.4178 1.1139 +19 H 1.2970 -0.4653 2.0517 +20 H 2.9106 1.2702 -0.8471 +21 H 2.9902 -0.4099 -1.4203 + + +Energy: -383.623620 Convergence criteria Is converged +Maximum Force: 0.036431 0.002850 No +RMS Force: 0.013995 0.001900 No +Maximum Displacement: 0.007502 0.003150 No +RMS Displacement: 0.002874 0.002100 No + +---------------------------------------------------------------------- + Iteration: 74 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8668 -0.5630 0.4451 +1 C 1.3679 0.0779 -0.0402 +2 C -1.1671 1.0194 0.7671 +3 C 2.0237 -0.4224 1.2359 +4 C 2.3216 0.4072 -1.1617 +5 N 0.2777 -0.8061 -0.4357 +6 N -2.0725 -1.1267 -0.1815 +7 O -1.7746 1.5603 -0.3848 +8 H -2.4113 0.8733 -0.6271 +9 H 0.0194 -0.6170 -1.4004 +10 H -0.6646 -1.1444 1.3522 +11 H 0.9073 1.0222 0.2098 +12 H -2.4577 -1.9212 0.3131 +13 H -1.9173 -1.4372 -1.1351 +14 H -0.3666 1.7486 0.9834 +15 H -1.8117 1.1311 1.6500 +16 H 2.8040 0.2752 1.5381 +17 H 1.7560 0.7108 -2.0462 +18 H 2.4525 -1.4178 1.1134 +19 H 1.2975 -0.4655 2.0515 +20 H 2.9119 1.2695 -0.8479 +21 H 2.9905 -0.4107 -1.4208 + + +Energy: -383.624471 Convergence criteria Is converged +Maximum Force: 0.035357 0.002850 No +RMS Force: 0.013628 0.001900 No +Maximum Displacement: 0.007286 0.003150 No +RMS Displacement: 0.002799 0.002100 No + +---------------------------------------------------------------------- + Iteration: 75 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8679 -0.5607 0.4456 +1 C 1.3686 0.0788 -0.0400 +2 C -1.1691 1.0163 0.7664 +3 C 2.0243 -0.4223 1.2358 +4 C 2.3224 0.4067 -1.1621 +5 N 0.2771 -0.8041 -0.4347 +6 N -2.0735 -1.1247 -0.1811 +7 O -1.7757 1.5594 -0.3852 +8 H -2.4134 0.8737 -0.6288 +9 H 0.0191 -0.6155 -1.3996 +10 H -0.6659 -1.1406 1.3534 +11 H 0.9103 1.0245 0.2095 +12 H -2.4566 -1.9197 0.3141 +13 H -1.9158 -1.4363 -1.1338 +14 H -0.3664 1.7415 0.9837 +15 H -1.8136 1.1271 1.6492 +16 H 2.8048 0.2749 1.5385 +17 H 1.7566 0.7105 -2.0465 +18 H 2.4528 -1.4178 1.1129 +19 H 1.2981 -0.4656 2.0514 +20 H 2.9131 1.2689 -0.8487 +21 H 2.9908 -0.4115 -1.4212 + + +Energy: -383.625277 Convergence criteria Is converged +Maximum Force: 0.034290 0.002850 No +RMS Force: 0.013268 0.001900 No +Maximum Displacement: 0.007071 0.003150 No +RMS Displacement: 0.002726 0.002100 No + +---------------------------------------------------------------------- + Iteration: 76 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8691 -0.5585 0.4460 +1 C 1.3692 0.0797 -0.0399 +2 C -1.1710 1.0134 0.7656 +3 C 2.0249 -0.4221 1.2357 +4 C 2.3231 0.4063 -1.1625 +5 N 0.2766 -0.8021 -0.4338 +6 N -2.0745 -1.1228 -0.1807 +7 O -1.7767 1.5585 -0.3855 +8 H -2.4154 0.8741 -0.6305 +9 H 0.0188 -0.6140 -1.3988 +10 H -0.6671 -1.1369 1.3545 +11 H 0.9132 1.0268 0.2091 +12 H -2.4557 -1.9182 0.3150 +13 H -1.9144 -1.4353 -1.1326 +14 H -0.3662 1.7346 0.9840 +15 H -1.8156 1.1231 1.6483 +16 H 2.8056 0.2747 1.5389 +17 H 1.7572 0.7101 -2.0468 +18 H 2.4530 -1.4177 1.1124 +19 H 1.2986 -0.4658 2.0512 +20 H 2.9143 1.2682 -0.8495 +21 H 2.9912 -0.4123 -1.4217 + + +Energy: -383.626042 Convergence criteria Is converged +Maximum Force: 0.033236 0.002850 No +RMS Force: 0.012917 0.001900 No +Maximum Displacement: 0.006858 0.003150 No +RMS Displacement: 0.002654 0.002100 No + +---------------------------------------------------------------------- + Iteration: 77 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8702 -0.5565 0.4464 +1 C 1.3698 0.0806 -0.0397 +2 C -1.1730 1.0106 0.7649 +3 C 2.0255 -0.4219 1.2356 +4 C 2.3238 0.4058 -1.1629 +5 N 0.2760 -0.8002 -0.4329 +6 N -2.0755 -1.1210 -0.1803 +7 O -1.7777 1.5576 -0.3858 +8 H -2.4174 0.8746 -0.6321 +9 H 0.0184 -0.6126 -1.3980 +10 H -0.6683 -1.1334 1.3557 +11 H 0.9161 1.0290 0.2088 +12 H -2.4548 -1.9168 0.3158 +13 H -1.9130 -1.4344 -1.1315 +14 H -0.3661 1.7280 0.9843 +15 H -1.8176 1.1193 1.6475 +16 H 2.8065 0.2744 1.5393 +17 H 1.7578 0.7098 -2.0471 +18 H 2.4533 -1.4177 1.1119 +19 H 1.2991 -0.4659 2.0510 +20 H 2.9155 1.2675 -0.8504 +21 H 2.9915 -0.4131 -1.4221 + + +Energy: -383.626766 Convergence criteria Is converged +Maximum Force: 0.032197 0.002850 No +RMS Force: 0.012574 0.001900 No +Maximum Displacement: 0.006647 0.003150 No +RMS Displacement: 0.002583 0.002100 No + +---------------------------------------------------------------------- + Iteration: 78 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8713 -0.5546 0.4467 +1 C 1.3705 0.0815 -0.0395 +2 C -1.1748 1.0080 0.7642 +3 C 2.0261 -0.4218 1.2355 +4 C 2.3244 0.4053 -1.1633 +5 N 0.2755 -0.7983 -0.4321 +6 N -2.0764 -1.1193 -0.1800 +7 O -1.7787 1.5568 -0.3861 +8 H -2.4193 0.8750 -0.6337 +9 H 0.0181 -0.6111 -1.3972 +10 H -0.6695 -1.1299 1.3568 +11 H 0.9190 1.0312 0.2086 +12 H -2.4539 -1.9155 0.3167 +13 H -1.9117 -1.4336 -1.1303 +14 H -0.3659 1.7215 0.9847 +15 H -1.8195 1.1155 1.6467 +16 H 2.8073 0.2741 1.5396 +17 H 1.7584 0.7094 -2.0473 +18 H 2.4535 -1.4176 1.1114 +19 H 1.2997 -0.4661 2.0508 +20 H 2.9168 1.2669 -0.8512 +21 H 2.9918 -0.4139 -1.4225 + + +Energy: -383.627452 Convergence criteria Is converged +Maximum Force: 0.031175 0.002850 No +RMS Force: 0.012240 0.001900 No +Maximum Displacement: 0.006439 0.003150 No +RMS Displacement: 0.002515 0.002100 No + +---------------------------------------------------------------------- + Iteration: 79 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8723 -0.5528 0.4471 +1 C 1.3711 0.0824 -0.0393 +2 C -1.1767 1.0055 0.7636 +3 C 2.0267 -0.4216 1.2355 +4 C 2.3251 0.4048 -1.1637 +5 N 0.2750 -0.7964 -0.4313 +6 N -2.0772 -1.1177 -0.1797 +7 O -1.7797 1.5561 -0.3864 +8 H -2.4212 0.8754 -0.6353 +9 H 0.0178 -0.6096 -1.3964 +10 H -0.6707 -1.1265 1.3580 +11 H 0.9218 1.0334 0.2083 +12 H -2.4531 -1.9142 0.3176 +13 H -1.9104 -1.4328 -1.1293 +14 H -0.3657 1.7153 0.9850 +15 H -1.8215 1.1117 1.6459 +16 H 2.8081 0.2738 1.5400 +17 H 1.7591 0.7090 -2.0476 +18 H 2.4537 -1.4176 1.1109 +19 H 1.3002 -0.4662 2.0506 +20 H 2.9180 1.2662 -0.8520 +21 H 2.9920 -0.4147 -1.4229 + + +Energy: -383.628103 Convergence criteria Is converged +Maximum Force: 0.030172 0.002850 No +RMS Force: 0.011916 0.001900 No +Maximum Displacement: 0.006235 0.003150 No +RMS Displacement: 0.002448 0.002100 No + +---------------------------------------------------------------------- + Iteration: 80 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8734 -0.5512 0.4474 +1 C 1.3717 0.0833 -0.0392 +2 C -1.1785 1.0032 0.7629 +3 C 2.0273 -0.4214 1.2354 +4 C 2.3258 0.4043 -1.1640 +5 N 0.2745 -0.7946 -0.4305 +6 N -2.0780 -1.1162 -0.1794 +7 O -1.7807 1.5554 -0.3867 +8 H -2.4230 0.8759 -0.6368 +9 H 0.0174 -0.6081 -1.3957 +10 H -0.6718 -1.1232 1.3591 +11 H 0.9245 1.0356 0.2081 +12 H -2.4523 -1.9130 0.3184 +13 H -1.9092 -1.4320 -1.1283 +14 H -0.3656 1.7093 0.9854 +15 H -1.8235 1.1081 1.6452 +16 H 2.8089 0.2735 1.5403 +17 H 1.7597 0.7087 -2.0479 +18 H 2.4540 -1.4175 1.1103 +19 H 1.3007 -0.4664 2.0505 +20 H 2.9192 1.2655 -0.8529 +21 H 2.9923 -0.4156 -1.4233 + + +Energy: -383.628719 Convergence criteria Is converged +Maximum Force: 0.029191 0.002850 No +RMS Force: 0.011601 0.001900 No +Maximum Displacement: 0.006034 0.003150 No +RMS Displacement: 0.002383 0.002100 No + +---------------------------------------------------------------------- + Iteration: 81 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8744 -0.5496 0.4477 +1 C 1.3723 0.0842 -0.0390 +2 C -1.1803 1.0009 0.7623 +3 C 2.0279 -0.4213 1.2353 +4 C 2.3264 0.4039 -1.1644 +5 N 0.2741 -0.7928 -0.4297 +6 N -2.0788 -1.1148 -0.1791 +7 O -1.7817 1.5548 -0.3870 +8 H -2.4248 0.8764 -0.6382 +9 H 0.0171 -0.6066 -1.3949 +10 H -0.6729 -1.1200 1.3603 +11 H 0.9272 1.0378 0.2078 +12 H -2.4516 -1.9118 0.3192 +13 H -1.9080 -1.4313 -1.1273 +14 H -0.3654 1.7034 0.9858 +15 H -1.8255 1.1045 1.6444 +16 H 2.8097 0.2733 1.5407 +17 H 1.7603 0.7083 -2.0482 +18 H 2.4542 -1.4174 1.1098 +19 H 1.3012 -0.4665 2.0503 +20 H 2.9204 1.2648 -0.8537 +21 H 2.9925 -0.4164 -1.4237 + + +Energy: -383.629304 Convergence criteria Is converged +Maximum Force: 0.028232 0.002850 No +RMS Force: 0.011296 0.001900 No +Maximum Displacement: 0.005838 0.003150 No +RMS Displacement: 0.002320 0.002100 No + +---------------------------------------------------------------------- + Iteration: 82 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8753 -0.5482 0.4480 +1 C 1.3728 0.0851 -0.0388 +2 C -1.1821 0.9988 0.7617 +3 C 2.0285 -0.4211 1.2352 +4 C 2.3271 0.4034 -1.1648 +5 N 0.2736 -0.7910 -0.4289 +6 N -2.0796 -1.1135 -0.1788 +7 O -1.7826 1.5541 -0.3873 +8 H -2.4266 0.8768 -0.6397 +9 H 0.0168 -0.6051 -1.3942 +10 H -0.6740 -1.1169 1.3615 +11 H 0.9299 1.0399 0.2076 +12 H -2.4509 -1.9107 0.3200 +13 H -1.9069 -1.4306 -1.1263 +14 H -0.3653 1.6978 0.9862 +15 H -1.8275 1.1010 1.6437 +16 H 2.8106 0.2730 1.5411 +17 H 1.7609 0.7079 -2.0485 +18 H 2.4545 -1.4174 1.1093 +19 H 1.3018 -0.4666 2.0502 +20 H 2.9217 1.2641 -0.8545 +21 H 2.9928 -0.4172 -1.4241 + + +Energy: -383.629858 Convergence criteria Is converged +Maximum Force: 0.027297 0.002850 No +RMS Force: 0.011001 0.001900 No +Maximum Displacement: 0.005646 0.003150 No +RMS Displacement: 0.002259 0.002100 No + +---------------------------------------------------------------------- + Iteration: 83 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8763 -0.5468 0.4482 +1 C 1.3734 0.0860 -0.0386 +2 C -1.1839 0.9968 0.7612 +3 C 2.0290 -0.4209 1.2352 +4 C 2.3277 0.4029 -1.1651 +5 N 0.2732 -0.7893 -0.4282 +6 N -2.0803 -1.1123 -0.1785 +7 O -1.7835 1.5536 -0.3876 +8 H -2.4282 0.8773 -0.6410 +9 H 0.0165 -0.6036 -1.3935 +10 H -0.6751 -1.1139 1.3626 +11 H 0.9325 1.0420 0.2074 +12 H -2.4503 -1.9096 0.3208 +13 H -1.9058 -1.4300 -1.1255 +14 H -0.3652 1.6923 0.9867 +15 H -1.8295 1.0976 1.6429 +16 H 2.8114 0.2727 1.5414 +17 H 1.7615 0.7076 -2.0488 +18 H 2.4547 -1.4173 1.1087 +19 H 1.3023 -0.4668 2.0500 +20 H 2.9229 1.2634 -0.8554 +21 H 2.9930 -0.4181 -1.4244 + + +Energy: -383.630383 Convergence criteria Is converged +Maximum Force: 0.026385 0.002850 No +RMS Force: 0.010716 0.001900 No +Maximum Displacement: 0.005459 0.003150 No +RMS Displacement: 0.002200 0.002100 No + +---------------------------------------------------------------------- + Iteration: 84 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8772 -0.5455 0.4485 +1 C 1.3739 0.0868 -0.0385 +2 C -1.1856 0.9949 0.7607 +3 C 2.0296 -0.4208 1.2351 +4 C 2.3283 0.4024 -1.1655 +5 N 0.2728 -0.7876 -0.4275 +6 N -2.0809 -1.1112 -0.1783 +7 O -1.7844 1.5531 -0.3879 +8 H -2.4299 0.8778 -0.6424 +9 H 0.0161 -0.6021 -1.3928 +10 H -0.6762 -1.1110 1.3637 +11 H 0.9350 1.0441 0.2073 +12 H -2.4497 -1.9086 0.3216 +13 H -1.9047 -1.4294 -1.1246 +14 H -0.3651 1.6871 0.9872 +15 H -1.8315 1.0943 1.6422 +16 H 2.8122 0.2724 1.5418 +17 H 1.7621 0.7072 -2.0491 +18 H 2.4549 -1.4172 1.1082 +19 H 1.3028 -0.4669 2.0499 +20 H 2.9241 1.2627 -0.8562 +21 H 2.9932 -0.4189 -1.4248 + + +Energy: -383.630882 Convergence criteria Is converged +Maximum Force: 0.025499 0.002850 No +RMS Force: 0.010440 0.001900 No +Maximum Displacement: 0.005277 0.003150 No +RMS Displacement: 0.002143 0.002100 No + +---------------------------------------------------------------------- + Iteration: 85 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8780 -0.5443 0.4487 +1 C 1.3745 0.0877 -0.0383 +2 C -1.1873 0.9930 0.7602 +3 C 2.0301 -0.4206 1.2350 +4 C 2.3289 0.4020 -1.1658 +5 N 0.2725 -0.7859 -0.4268 +6 N -2.0816 -1.1101 -0.1781 +7 O -1.7853 1.5526 -0.3882 +8 H -2.4315 0.8783 -0.6437 +9 H 0.0158 -0.6006 -1.3921 +10 H -0.6772 -1.1082 1.3649 +11 H 0.9376 1.0461 0.2071 +12 H -2.4491 -1.9077 0.3223 +13 H -1.9037 -1.4289 -1.1238 +14 H -0.3651 1.6820 0.9876 +15 H -1.8335 1.0911 1.6415 +16 H 2.8130 0.2721 1.5421 +17 H 1.7627 0.7068 -2.0494 +18 H 2.4551 -1.4172 1.1076 +19 H 1.3033 -0.4670 2.0497 +20 H 2.9253 1.2620 -0.8570 +21 H 2.9934 -0.4197 -1.4251 + + +Energy: -383.631356 Convergence criteria Is converged +Maximum Force: 0.024637 0.002850 No +RMS Force: 0.010174 0.001900 No +Maximum Displacement: 0.005100 0.003150 No +RMS Displacement: 0.002088 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 86 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8789 -0.5432 0.4490 +1 C 1.3750 0.0886 -0.0381 +2 C -1.1889 0.9913 0.7597 +3 C 2.0307 -0.4204 1.2349 +4 C 2.3295 0.4015 -1.1661 +5 N 0.2721 -0.7842 -0.4262 +6 N -2.0822 -1.1091 -0.1778 +7 O -1.7862 1.5521 -0.3885 +8 H -2.4331 0.8788 -0.6450 +9 H 0.0155 -0.5991 -1.3915 +10 H -0.6782 -1.1055 1.3660 +11 H 0.9400 1.0481 0.2069 +12 H -2.4486 -1.9068 0.3231 +13 H -1.9027 -1.4283 -1.1230 +14 H -0.3650 1.6770 0.9881 +15 H -1.8355 1.0879 1.6408 +16 H 2.8138 0.2719 1.5424 +17 H 1.7633 0.7064 -2.0497 +18 H 2.4553 -1.4171 1.1071 +19 H 1.3038 -0.4671 2.0496 +20 H 2.9265 1.2613 -0.8579 +21 H 2.9935 -0.4206 -1.4255 + + +Energy: -383.631805 Convergence criteria Is converged +Maximum Force: 0.023801 0.002850 No +RMS Force: 0.009917 0.001900 No +Maximum Displacement: 0.004927 0.003150 No +RMS Displacement: 0.002035 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 87 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8797 -0.5421 0.4492 +1 C 1.3755 0.0895 -0.0379 +2 C -1.1906 0.9896 0.7592 +3 C 2.0312 -0.4202 1.2349 +4 C 2.3301 0.4011 -1.1665 +5 N 0.2717 -0.7826 -0.4256 +6 N -2.0827 -1.1082 -0.1776 +7 O -1.7870 1.5517 -0.3887 +8 H -2.4346 0.8793 -0.6462 +9 H 0.0152 -0.5976 -1.3908 +10 H -0.6792 -1.1028 1.3671 +11 H 0.9425 1.0501 0.2068 +12 H -2.4481 -1.9059 0.3238 +13 H -1.9017 -1.4279 -1.1223 +14 H -0.3650 1.6723 0.9886 +15 H -1.8375 1.0848 1.6401 +16 H 2.8146 0.2716 1.5428 +17 H 1.7639 0.7061 -2.0500 +18 H 2.4556 -1.4170 1.1065 +19 H 1.3043 -0.4672 2.0495 +20 H 2.9278 1.2606 -0.8587 +21 H 2.9937 -0.4214 -1.4258 + + +Energy: -383.632233 Convergence criteria Is converged +Maximum Force: 0.022989 0.002850 No +RMS Force: 0.009669 0.001900 No +Maximum Displacement: 0.004760 0.003150 No +RMS Displacement: 0.001983 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 88 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8805 -0.5411 0.4494 +1 C 1.3760 0.0903 -0.0377 +2 C -1.1922 0.9880 0.7588 +3 C 2.0318 -0.4201 1.2348 +4 C 2.3307 0.4006 -1.1668 +5 N 0.2714 -0.7810 -0.4249 +6 N -2.0833 -1.1074 -0.1774 +7 O -1.7878 1.5513 -0.3890 +8 H -2.4361 0.8799 -0.6474 +9 H 0.0149 -0.5961 -1.3902 +10 H -0.6802 -1.1003 1.3682 +11 H 0.9448 1.0521 0.2067 +12 H -2.4477 -1.9051 0.3245 +13 H -1.9008 -1.4275 -1.1216 +14 H -0.3650 1.6677 0.9892 +15 H -1.8395 1.0818 1.6395 +16 H 2.8154 0.2713 1.5431 +17 H 1.7645 0.7057 -2.0503 +18 H 2.4558 -1.4169 1.1060 +19 H 1.3049 -0.4673 2.0494 +20 H 2.9290 1.2599 -0.8596 +21 H 2.9938 -0.4223 -1.4261 + + +Energy: -383.632639 Convergence criteria Is converged +Maximum Force: 0.022203 0.002850 No +RMS Force: 0.009431 0.001900 No +Maximum Displacement: 0.004598 0.003150 No +RMS Displacement: 0.001934 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 89 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8813 -0.5401 0.4496 +1 C 1.3765 0.0912 -0.0376 +2 C -1.1938 0.9865 0.7584 +3 C 2.0323 -0.4199 1.2347 +4 C 2.3313 0.4001 -1.1671 +5 N 0.2711 -0.7795 -0.4243 +6 N -2.0838 -1.1066 -0.1772 +7 O -1.7887 1.5510 -0.3892 +8 H -2.4375 0.8804 -0.6486 +9 H 0.0146 -0.5946 -1.3896 +10 H -0.6811 -1.0978 1.3692 +11 H 0.9472 1.0540 0.2066 +12 H -2.4473 -1.9043 0.3252 +13 H -1.8999 -1.4271 -1.1209 +14 H -0.3650 1.6632 0.9897 +15 H -1.8415 1.0788 1.6388 +16 H 2.8162 0.2710 1.5434 +17 H 1.7651 0.7053 -2.0506 +18 H 2.4560 -1.4168 1.1054 +19 H 1.3054 -0.4675 2.0492 +20 H 2.9302 1.2592 -0.8604 +21 H 2.9940 -0.4232 -1.4264 + + +Energy: -383.633025 Convergence criteria Is converged +Maximum Force: 0.021441 0.002850 No +RMS Force: 0.009202 0.001900 No +Maximum Displacement: 0.004441 0.003150 No +RMS Displacement: 0.001886 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 90 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8821 -0.5392 0.4498 +1 C 1.3770 0.0921 -0.0374 +2 C -1.1953 0.9851 0.7580 +3 C 2.0328 -0.4197 1.2347 +4 C 2.3319 0.3997 -1.1674 +5 N 0.2708 -0.7779 -0.4238 +6 N -2.0842 -1.1060 -0.1770 +7 O -1.7894 1.5507 -0.3894 +8 H -2.4389 0.8809 -0.6497 +9 H 0.0143 -0.5931 -1.3890 +10 H -0.6821 -1.0954 1.3703 +11 H 0.9495 1.0559 0.2065 +12 H -2.4469 -1.9036 0.3259 +13 H -1.8990 -1.4267 -1.1202 +14 H -0.3651 1.6589 0.9903 +15 H -1.8435 1.0760 1.6381 +16 H 2.8169 0.2708 1.5437 +17 H 1.7657 0.7049 -2.0509 +18 H 2.4562 -1.4167 1.1049 +19 H 1.3059 -0.4676 2.0491 +20 H 2.9314 1.2585 -0.8612 +21 H 2.9941 -0.4240 -1.4267 + + +Energy: -383.633393 Convergence criteria Is converged +Maximum Force: 0.020704 0.002850 No +RMS Force: 0.008981 0.001900 No +Maximum Displacement: 0.004288 0.003150 No +RMS Displacement: 0.001840 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 91 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8828 -0.5383 0.4500 +1 C 1.3775 0.0929 -0.0372 +2 C -1.1968 0.9837 0.7577 +3 C 2.0333 -0.4195 1.2346 +4 C 2.3324 0.3992 -1.1677 +5 N 0.2705 -0.7764 -0.4232 +6 N -2.0847 -1.1053 -0.1769 +7 O -1.7902 1.5504 -0.3896 +8 H -2.4403 0.8815 -0.6508 +9 H 0.0140 -0.5916 -1.3883 +10 H -0.6830 -1.0930 1.3713 +11 H 0.9517 1.0578 0.2064 +12 H -2.4465 -1.9029 0.3265 +13 H -1.8982 -1.4264 -1.1196 +14 H -0.3651 1.6548 0.9908 +15 H -1.8454 1.0732 1.6375 +16 H 2.8177 0.2705 1.5441 +17 H 1.7663 0.7046 -2.0512 +18 H 2.4564 -1.4166 1.1043 +19 H 1.3064 -0.4677 2.0490 +20 H 2.9326 1.2578 -0.8621 +21 H 2.9942 -0.4249 -1.4270 + + +Energy: -383.633744 Convergence criteria Is converged +Maximum Force: 0.019990 0.002850 No +RMS Force: 0.008768 0.001900 No +Maximum Displacement: 0.004141 0.003150 No +RMS Displacement: 0.001796 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 92 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8835 -0.5375 0.4502 +1 C 1.3780 0.0938 -0.0370 +2 C -1.1983 0.9824 0.7573 +3 C 2.0338 -0.4193 1.2345 +4 C 2.3330 0.3988 -1.1681 +5 N 0.2702 -0.7749 -0.4226 +6 N -2.0851 -1.1047 -0.1767 +7 O -1.7910 1.5501 -0.3899 +8 H -2.4416 0.8820 -0.6519 +9 H 0.0137 -0.5900 -1.3878 +10 H -0.6839 -1.0908 1.3723 +11 H 0.9539 1.0596 0.2063 +12 H -2.4462 -1.9023 0.3272 +13 H -1.8974 -1.4261 -1.1190 +14 H -0.3652 1.6508 0.9914 +15 H -1.8474 1.0704 1.6369 +16 H 2.8185 0.2702 1.5444 +17 H 1.7669 0.7042 -2.0515 +18 H 2.4566 -1.4165 1.1037 +19 H 1.3069 -0.4678 2.0489 +20 H 2.9338 1.2571 -0.8629 +21 H 2.9943 -0.4258 -1.4272 + + +Energy: -383.634078 Convergence criteria Is converged +Maximum Force: 0.019300 0.002850 No +RMS Force: 0.008564 0.001900 No +Maximum Displacement: 0.003998 0.003150 No +RMS Displacement: 0.001754 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 93 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8842 -0.5368 0.4504 +1 C 1.3785 0.0946 -0.0369 +2 C -1.1998 0.9811 0.7570 +3 C 2.0343 -0.4192 1.2344 +4 C 2.3335 0.3983 -1.1684 +5 N 0.2700 -0.7735 -0.4221 +6 N -2.0855 -1.1042 -0.1766 +7 O -1.7917 1.5499 -0.3901 +8 H -2.4429 0.8826 -0.6529 +9 H 0.0134 -0.5885 -1.3872 +10 H -0.6847 -1.0886 1.3733 +11 H 0.9561 1.0615 0.2062 +12 H -2.4459 -1.9017 0.3278 +13 H -1.8966 -1.4259 -1.1185 +14 H -0.3653 1.6469 0.9920 +15 H -1.8493 1.0678 1.6362 +16 H 2.8193 0.2700 1.5447 +17 H 1.7675 0.7038 -2.0518 +18 H 2.4568 -1.4164 1.1032 +19 H 1.3074 -0.4679 2.0488 +20 H 2.9350 1.2564 -0.8637 +21 H 2.9943 -0.4266 -1.4275 + + +Energy: -383.634397 Convergence criteria Is converged +Maximum Force: 0.018633 0.002850 No +RMS Force: 0.008368 0.001900 No +Maximum Displacement: 0.003860 0.003150 No +RMS Displacement: 0.001713 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 94 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8849 -0.5360 0.4506 +1 C 1.3789 0.0954 -0.0367 +2 C -1.2013 0.9799 0.7567 +3 C 2.0348 -0.4190 1.2344 +4 C 2.3341 0.3979 -1.1687 +5 N 0.2697 -0.7720 -0.4216 +6 N -2.0859 -1.1037 -0.1764 +7 O -1.7925 1.5496 -0.3902 +8 H -2.4442 0.8832 -0.6539 +9 H 0.0131 -0.5870 -1.3866 +10 H -0.6856 -1.0865 1.3743 +11 H 0.9582 1.0633 0.2061 +12 H -2.4456 -1.9011 0.3284 +13 H -1.8959 -1.4257 -1.1179 +14 H -0.3655 1.6432 0.9926 +15 H -1.8513 1.0652 1.6356 +16 H 2.8200 0.2697 1.5450 +17 H 1.7680 0.7034 -2.0521 +18 H 2.4570 -1.4163 1.1026 +19 H 1.3079 -0.4679 2.0487 +20 H 2.9362 1.2557 -0.8646 +21 H 2.9944 -0.4275 -1.4277 + + +Energy: -383.634702 Convergence criteria Is converged +Maximum Force: 0.017989 0.002850 No +RMS Force: 0.008179 0.001900 No +Maximum Displacement: 0.003727 0.003150 No +RMS Displacement: 0.001674 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 95 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8856 -0.5353 0.4508 +1 C 1.3794 0.0963 -0.0365 +2 C -1.2027 0.9788 0.7564 +3 C 2.0353 -0.4188 1.2343 +4 C 2.3346 0.3975 -1.1689 +5 N 0.2695 -0.7706 -0.4211 +6 N -2.0862 -1.1033 -0.1763 +7 O -1.7932 1.5494 -0.3904 +8 H -2.4454 0.8837 -0.6549 +9 H 0.0128 -0.5855 -1.3860 +10 H -0.6864 -1.0844 1.3753 +11 H 0.9603 1.0650 0.2061 +12 H -2.4454 -1.9006 0.3290 +13 H -1.8952 -1.4255 -1.1174 +14 H -0.3656 1.6396 0.9932 +15 H -1.8532 1.0626 1.6350 +16 H 2.8208 0.2694 1.5453 +17 H 1.7686 0.7030 -2.0524 +18 H 2.4571 -1.4162 1.1020 +19 H 1.3084 -0.4680 2.0486 +20 H 2.9374 1.2549 -0.8654 +21 H 2.9944 -0.4284 -1.4280 + + +Energy: -383.634993 Convergence criteria Is converged +Maximum Force: 0.017366 0.002850 No +RMS Force: 0.007998 0.001900 No +Maximum Displacement: 0.003598 0.003150 No +RMS Displacement: 0.001636 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 96 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8862 -0.5347 0.4509 +1 C 1.3798 0.0971 -0.0364 +2 C -1.2041 0.9777 0.7562 +3 C 2.0358 -0.4186 1.2342 +4 C 2.3351 0.3970 -1.1692 +5 N 0.2693 -0.7692 -0.4206 +6 N -2.0865 -1.1029 -0.1762 +7 O -1.7939 1.5493 -0.3906 +8 H -2.4466 0.8843 -0.6559 +9 H 0.0125 -0.5840 -1.3855 +10 H -0.6872 -1.0824 1.3762 +11 H 0.9623 1.0668 0.2060 +12 H -2.4451 -1.9001 0.3295 +13 H -1.8945 -1.4254 -1.1169 +14 H -0.3658 1.6361 0.9938 +15 H -1.8552 1.0602 1.6344 +16 H 2.8215 0.2692 1.5455 +17 H 1.7692 0.7027 -2.0527 +18 H 2.4573 -1.4160 1.1014 +19 H 1.3089 -0.4681 2.0485 +20 H 2.9386 1.2542 -0.8662 +21 H 2.9945 -0.4293 -1.4282 + + +Energy: -383.635272 Convergence criteria Is converged +Maximum Force: 0.016765 0.002850 No +RMS Force: 0.007824 0.001900 No +Maximum Displacement: 0.003473 0.003150 No +RMS Displacement: 0.001600 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 97 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8868 -0.5340 0.4511 +1 C 1.3803 0.0979 -0.0362 +2 C -1.2055 0.9766 0.7559 +3 C 2.0363 -0.4184 1.2341 +4 C 2.3356 0.3966 -1.1695 +5 N 0.2690 -0.7679 -0.4201 +6 N -2.0869 -1.1026 -0.1760 +7 O -1.7945 1.5491 -0.3908 +8 H -2.4478 0.8849 -0.6568 +9 H 0.0122 -0.5825 -1.3849 +10 H -0.6880 -1.0805 1.3771 +11 H 0.9644 1.0685 0.2060 +12 H -2.4449 -1.8997 0.3301 +13 H -1.8938 -1.4253 -1.1165 +14 H -0.3660 1.6328 0.9945 +15 H -1.8571 1.0578 1.6338 +16 H 2.8223 0.2689 1.5458 +17 H 1.7698 0.7023 -2.0530 +18 H 2.4575 -1.4159 1.1008 +19 H 1.3094 -0.4682 2.0484 +20 H 2.9398 1.2535 -0.8670 +21 H 2.9945 -0.4301 -1.4284 + + +Energy: -383.635538 Convergence criteria Is converged +Maximum Force: 0.016185 0.002850 No +RMS Force: 0.007658 0.001900 No +Maximum Displacement: 0.003353 0.003150 No +RMS Displacement: 0.001565 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 98 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8874 -0.5334 0.4513 +1 C 1.3807 0.0987 -0.0360 +2 C -1.2068 0.9756 0.7557 +3 C 2.0368 -0.4182 1.2341 +4 C 2.3361 0.3962 -1.1698 +5 N 0.2688 -0.7665 -0.4196 +6 N -2.0871 -1.1023 -0.1759 +7 O -1.7952 1.5490 -0.3909 +8 H -2.4489 0.8854 -0.6577 +9 H 0.0120 -0.5810 -1.3844 +10 H -0.6887 -1.0786 1.3780 +11 H 0.9663 1.0702 0.2060 +12 H -2.4447 -1.8993 0.3306 +13 H -1.8932 -1.4252 -1.1160 +14 H -0.3663 1.6296 0.9951 +15 H -1.8590 1.0554 1.6332 +16 H 2.8230 0.2686 1.5461 +17 H 1.7703 0.7019 -2.0533 +18 H 2.4577 -1.4158 1.1003 +19 H 1.3099 -0.4683 2.0483 +20 H 2.9410 1.2528 -0.8679 +21 H 2.9945 -0.4310 -1.4286 + + +Energy: -383.635793 Convergence criteria Is converged +Maximum Force: 0.015625 0.002850 No +RMS Force: 0.007497 0.001900 No +Maximum Displacement: 0.003237 0.003150 No +RMS Displacement: 0.001532 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 99 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8880 -0.5329 0.4514 +1 C 1.3811 0.0995 -0.0359 +2 C -1.2082 0.9746 0.7555 +3 C 2.0372 -0.4180 1.2340 +4 C 2.3366 0.3957 -1.1701 +5 N 0.2686 -0.7652 -0.4192 +6 N -2.0874 -1.1021 -0.1758 +7 O -1.7958 1.5489 -0.3911 +8 H -2.4500 0.8860 -0.6586 +9 H 0.0117 -0.5796 -1.3839 +10 H -0.6895 -1.0768 1.3789 +11 H 0.9682 1.0718 0.2059 +12 H -2.4445 -1.8989 0.3312 +13 H -1.8925 -1.4251 -1.1156 +14 H -0.3665 1.6264 0.9958 +15 H -1.8609 1.0532 1.6326 +16 H 2.8238 0.2684 1.5464 +17 H 1.7709 0.7015 -2.0536 +18 H 2.4579 -1.4157 1.0997 +19 H 1.3104 -0.4684 2.0483 +20 H 2.9422 1.2521 -0.8687 +21 H 2.9945 -0.4319 -1.4288 + + +Energy: -383.636038 Convergence criteria Is converged +Maximum Force: 0.015084 0.002850 No +RMS Force: 0.007344 0.001900 No +Maximum Displacement: 0.003125 0.003150 Yes +RMS Displacement: 0.001499 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 100 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8886 -0.5323 0.4516 +1 C 1.3815 0.1003 -0.0357 +2 C -1.2095 0.9737 0.7553 +3 C 2.0377 -0.4179 1.2339 +4 C 2.3371 0.3953 -1.1703 +5 N 0.2684 -0.7639 -0.4187 +6 N -2.0877 -1.1018 -0.1757 +7 O -1.7965 1.5488 -0.3912 +8 H -2.4511 0.8866 -0.6595 +9 H 0.0114 -0.5781 -1.3833 +10 H -0.6902 -1.0751 1.3798 +11 H 0.9701 1.0735 0.2059 +12 H -2.4443 -1.8985 0.3317 +13 H -1.8919 -1.4251 -1.1152 +14 H -0.3668 1.6234 0.9965 +15 H -1.8628 1.0509 1.6321 +16 H 2.8245 0.2681 1.5467 +17 H 1.7715 0.7011 -2.0539 +18 H 2.4580 -1.4156 1.0991 +19 H 1.3109 -0.4684 2.0482 +20 H 2.9434 1.2514 -0.8695 +21 H 2.9944 -0.4328 -1.4290 + + +Energy: -383.636273 Convergence criteria Is converged +Maximum Force: 0.014562 0.002850 No +RMS Force: 0.007196 0.001900 No +Maximum Displacement: 0.003017 0.003150 Yes +RMS Displacement: 0.001469 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 101 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8891 -0.5318 0.4517 +1 C 1.3819 0.1011 -0.0355 +2 C -1.2108 0.9728 0.7551 +3 C 2.0382 -0.4177 1.2339 +4 C 2.3376 0.3949 -1.1706 +5 N 0.2683 -0.7626 -0.4183 +6 N -2.0879 -1.1017 -0.1756 +7 O -1.7971 1.5487 -0.3913 +8 H -2.4521 0.8872 -0.6603 +9 H 0.0112 -0.5766 -1.3828 +10 H -0.6909 -1.0734 1.3806 +11 H 0.9720 1.0751 0.2059 +12 H -2.4442 -1.8982 0.3322 +13 H -1.8913 -1.4251 -1.1148 +14 H -0.3671 1.6205 0.9971 +15 H -1.8646 1.0488 1.6315 +16 H 2.8252 0.2678 1.5469 +17 H 1.7720 0.7008 -2.0542 +18 H 2.4582 -1.4154 1.0985 +19 H 1.3114 -0.4685 2.0481 +20 H 2.9446 1.2506 -0.8703 +21 H 2.9944 -0.4337 -1.4292 + + +Energy: -383.636499 Convergence criteria Is converged +Maximum Force: 0.014059 0.002850 No +RMS Force: 0.007054 0.001900 No +Maximum Displacement: 0.002912 0.003150 Yes +RMS Displacement: 0.001439 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 102 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8897 -0.5313 0.4519 +1 C 1.3824 0.1019 -0.0354 +2 C -1.2121 0.9719 0.7549 +3 C 2.0386 -0.4175 1.2338 +4 C 2.3381 0.3945 -1.1709 +5 N 0.2681 -0.7613 -0.4179 +6 N -2.0881 -1.1015 -0.1756 +7 O -1.7977 1.5486 -0.3914 +8 H -2.4532 0.8878 -0.6611 +9 H 0.0109 -0.5751 -1.3823 +10 H -0.6916 -1.0718 1.3814 +11 H 0.9738 1.0767 0.2059 +12 H -2.4441 -1.8979 0.3326 +13 H -1.8908 -1.4252 -1.1144 +14 H -0.3674 1.6177 0.9978 +15 H -1.8665 1.0467 1.6309 +16 H 2.8260 0.2676 1.5472 +17 H 1.7726 0.7004 -2.0545 +18 H 2.4584 -1.4153 1.0979 +19 H 1.3119 -0.4686 2.0480 +20 H 2.9458 1.2499 -0.8711 +21 H 2.9944 -0.4346 -1.4294 + + +Energy: -383.636715 Convergence criteria Is converged +Maximum Force: 0.013574 0.002850 No +RMS Force: 0.006918 0.001900 No +Maximum Displacement: 0.002812 0.003150 Yes +RMS Displacement: 0.001411 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 103 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8902 -0.5308 0.4520 +1 C 1.3828 0.1027 -0.0352 +2 C -1.2133 0.9711 0.7547 +3 C 2.0391 -0.4173 1.2337 +4 C 2.3386 0.3940 -1.1711 +5 N 0.2679 -0.7600 -0.4175 +6 N -2.0883 -1.1014 -0.1755 +7 O -1.7983 1.5486 -0.3916 +8 H -2.4541 0.8884 -0.6620 +9 H 0.0106 -0.5736 -1.3818 +10 H -0.6922 -1.0702 1.3822 +11 H 0.9756 1.0782 0.2059 +12 H -2.4439 -1.8976 0.3331 +13 H -1.8902 -1.4252 -1.1141 +14 H -0.3677 1.6150 0.9985 +15 H -1.8683 1.0446 1.6304 +16 H 2.8267 0.2673 1.5474 +17 H 1.7731 0.7000 -2.0548 +18 H 2.4585 -1.4152 1.0973 +19 H 1.3124 -0.4687 2.0480 +20 H 2.9469 1.2492 -0.8719 +21 H 2.9943 -0.4355 -1.4295 + + +Energy: -383.636924 Convergence criteria Is converged +Maximum Force: 0.013106 0.002850 No +RMS Force: 0.006788 0.001900 No +Maximum Displacement: 0.002715 0.003150 Yes +RMS Displacement: 0.001384 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 104 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8907 -0.5303 0.4522 +1 C 1.3831 0.1035 -0.0350 +2 C -1.2145 0.9703 0.7546 +3 C 2.0395 -0.4171 1.2336 +4 C 2.3390 0.3936 -1.1714 +5 N 0.2678 -0.7588 -0.4171 +6 N -2.0885 -1.1013 -0.1754 +7 O -1.7988 1.5485 -0.3917 +8 H -2.4551 0.8890 -0.6627 +9 H 0.0104 -0.5721 -1.3813 +10 H -0.6929 -1.0686 1.3830 +11 H 0.9773 1.0798 0.2059 +12 H -2.4438 -1.8974 0.3336 +13 H -1.8897 -1.4253 -1.1137 +14 H -0.3680 1.6124 0.9992 +15 H -1.8702 1.0426 1.6298 +16 H 2.8274 0.2671 1.5477 +17 H 1.7737 0.6996 -2.0551 +18 H 2.4587 -1.4151 1.0968 +19 H 1.3129 -0.4687 2.0479 +20 H 2.9481 1.2485 -0.8727 +21 H 2.9942 -0.4364 -1.4297 + + +Energy: -383.637125 Convergence criteria Is converged +Maximum Force: 0.012654 0.002850 No +RMS Force: 0.006663 0.001900 No +Maximum Displacement: 0.002621 0.003150 Yes +RMS Displacement: 0.001358 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 105 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8912 -0.5299 0.4523 +1 C 1.3835 0.1043 -0.0349 +2 C -1.2158 0.9695 0.7545 +3 C 2.0400 -0.4169 1.2336 +4 C 2.3395 0.3932 -1.1716 +5 N 0.2676 -0.7576 -0.4167 +6 N -2.0887 -1.1012 -0.1753 +7 O -1.7994 1.5485 -0.3918 +8 H -2.4561 0.8896 -0.6635 +9 H 0.0101 -0.5707 -1.3809 +10 H -0.6935 -1.0671 1.3838 +11 H 0.9791 1.0813 0.2059 +12 H -2.4437 -1.8971 0.3340 +13 H -1.8891 -1.4254 -1.1134 +14 H -0.3684 1.6098 0.9999 +15 H -1.8720 1.0407 1.6293 +16 H 2.8281 0.2668 1.5479 +17 H 1.7743 0.6993 -2.0554 +18 H 2.4588 -1.4149 1.0962 +19 H 1.3134 -0.4688 2.0478 +20 H 2.9493 1.2477 -0.8735 +21 H 2.9942 -0.4373 -1.4298 + + +Energy: -383.637319 Convergence criteria Is converged +Maximum Force: 0.012219 0.002850 No +RMS Force: 0.006543 0.001900 No +Maximum Displacement: 0.002531 0.003150 Yes +RMS Displacement: 0.001333 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 106 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8917 -0.5295 0.4525 +1 C 1.3839 0.1050 -0.0347 +2 C -1.2170 0.9688 0.7543 +3 C 2.0404 -0.4167 1.2335 +4 C 2.3399 0.3928 -1.1719 +5 N 0.2674 -0.7564 -0.4163 +6 N -2.0888 -1.1012 -0.1753 +7 O -1.7999 1.5485 -0.3918 +8 H -2.4570 0.8902 -0.6642 +9 H 0.0099 -0.5692 -1.3804 +10 H -0.6941 -1.0657 1.3845 +11 H 0.9807 1.0828 0.2059 +12 H -2.4436 -1.8969 0.3344 +13 H -1.8886 -1.4256 -1.1131 +14 H -0.3688 1.6074 1.0006 +15 H -1.8738 1.0387 1.6287 +16 H 2.8288 0.2666 1.5482 +17 H 1.7748 0.6989 -2.0557 +18 H 2.4590 -1.4148 1.0956 +19 H 1.3138 -0.4689 2.0478 +20 H 2.9504 1.2470 -0.8743 +21 H 2.9941 -0.4382 -1.4300 + + +Energy: -383.637505 Convergence criteria Is converged +Maximum Force: 0.011799 0.002850 No +RMS Force: 0.006428 0.001900 No +Maximum Displacement: 0.002444 0.003150 Yes +RMS Displacement: 0.001309 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 107 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8922 -0.5291 0.4526 +1 C 1.3843 0.1058 -0.0345 +2 C -1.2181 0.9681 0.7542 +3 C 2.0408 -0.4166 1.2334 +4 C 2.3404 0.3924 -1.1721 +5 N 0.2673 -0.7552 -0.4160 +6 N -2.0890 -1.1012 -0.1752 +7 O -1.8005 1.5485 -0.3919 +8 H -2.4579 0.8908 -0.6650 +9 H 0.0096 -0.5677 -1.3799 +10 H -0.6947 -1.0643 1.3852 +11 H 0.9824 1.0842 0.2060 +12 H -2.4435 -1.8967 0.3349 +13 H -1.8881 -1.4257 -1.1128 +14 H -0.3692 1.6050 1.0014 +15 H -1.8756 1.0369 1.6282 +16 H 2.8295 0.2663 1.5484 +17 H 1.7753 0.6985 -2.0560 +18 H 2.4591 -1.4147 1.0950 +19 H 1.3143 -0.4689 2.0477 +20 H 2.9516 1.2463 -0.8751 +21 H 2.9940 -0.4391 -1.4301 + + +Energy: -383.637685 Convergence criteria Is converged +Maximum Force: 0.011395 0.002850 No +RMS Force: 0.006317 0.001900 No +Maximum Displacement: 0.002360 0.003150 Yes +RMS Displacement: 0.001286 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 108 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8927 -0.5287 0.4527 +1 C 1.3847 0.1066 -0.0344 +2 C -1.2193 0.9674 0.7541 +3 C 2.0413 -0.4164 1.2333 +4 C 2.3408 0.3920 -1.1723 +5 N 0.2672 -0.7540 -0.4156 +6 N -2.0891 -1.1012 -0.1752 +7 O -1.8010 1.5485 -0.3920 +8 H -2.4588 0.8914 -0.6657 +9 H 0.0094 -0.5663 -1.3795 +10 H -0.6953 -1.0629 1.3859 +11 H 0.9840 1.0857 0.2060 +12 H -2.4435 -1.8966 0.3353 +13 H -1.8876 -1.4259 -1.1125 +14 H -0.3696 1.6027 1.0021 +15 H -1.8774 1.0351 1.6277 +16 H 2.8302 0.2661 1.5486 +17 H 1.7759 0.6981 -2.0562 +18 H 2.4593 -1.4145 1.0944 +19 H 1.3148 -0.4690 2.0477 +20 H 2.9528 1.2456 -0.8759 +21 H 2.9939 -0.4400 -1.4302 + + +Energy: -383.637860 Convergence criteria Is converged +Maximum Force: 0.011005 0.002850 No +RMS Force: 0.006211 0.001900 No +Maximum Displacement: 0.002279 0.003150 Yes +RMS Displacement: 0.001263 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 109 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8931 -0.5283 0.4529 +1 C 1.3850 0.1073 -0.0342 +2 C -1.2205 0.9667 0.7541 +3 C 2.0417 -0.4162 1.2333 +4 C 2.3413 0.3916 -1.1726 +5 N 0.2670 -0.7528 -0.4152 +6 N -2.0893 -1.1012 -0.1751 +7 O -1.8015 1.5485 -0.3921 +8 H -2.4596 0.8919 -0.6664 +9 H 0.0092 -0.5648 -1.3790 +10 H -0.6959 -1.0616 1.3866 +11 H 0.9856 1.0871 0.2060 +12 H -2.4434 -1.8964 0.3357 +13 H -1.8871 -1.4261 -1.1122 +14 H -0.3700 1.6005 1.0028 +15 H -1.8792 1.0333 1.6272 +16 H 2.8309 0.2659 1.5489 +17 H 1.7764 0.6977 -2.0565 +18 H 2.4594 -1.4144 1.0938 +19 H 1.3153 -0.4690 2.0476 +20 H 2.9539 1.2449 -0.8767 +21 H 2.9938 -0.4409 -1.4303 + + +Energy: -383.638028 Convergence criteria Is converged +Maximum Force: 0.010629 0.002850 No +RMS Force: 0.006109 0.001900 No +Maximum Displacement: 0.002201 0.003150 Yes +RMS Displacement: 0.001242 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 110 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8936 -0.5280 0.4530 +1 C 1.3854 0.1081 -0.0341 +2 C -1.2216 0.9661 0.7540 +3 C 2.0421 -0.4160 1.2332 +4 C 2.3417 0.3912 -1.1728 +5 N 0.2669 -0.7517 -0.4149 +6 N -2.0894 -1.1013 -0.1751 +7 O -1.8020 1.5485 -0.3922 +8 H -2.4605 0.8925 -0.6671 +9 H 0.0089 -0.5633 -1.3786 +10 H -0.6964 -1.0603 1.3873 +11 H 0.9871 1.0885 0.2061 +12 H -2.4433 -1.8963 0.3360 +13 H -1.8867 -1.4263 -1.1120 +14 H -0.3705 1.5984 1.0036 +15 H -1.8809 1.0316 1.6267 +16 H 2.8316 0.2656 1.5491 +17 H 1.7769 0.6974 -2.0568 +18 H 2.4596 -1.4143 1.0932 +19 H 1.3158 -0.4691 2.0476 +20 H 2.9550 1.2441 -0.8774 +21 H 2.9936 -0.4418 -1.4304 + + +Energy: -383.638191 Convergence criteria Is converged +Maximum Force: 0.010266 0.002850 No +RMS Force: 0.006011 0.001900 No +Maximum Displacement: 0.002126 0.003150 Yes +RMS Displacement: 0.001222 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 111 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8940 -0.5276 0.4531 +1 C 1.3857 0.1088 -0.0339 +2 C -1.2227 0.9654 0.7539 +3 C 2.0425 -0.4158 1.2331 +4 C 2.3421 0.3908 -1.1730 +5 N 0.2668 -0.7505 -0.4146 +6 N -2.0895 -1.1014 -0.1751 +7 O -1.8025 1.5485 -0.3922 +8 H -2.4613 0.8931 -0.6677 +9 H 0.0087 -0.5619 -1.3781 +10 H -0.6969 -1.0591 1.3879 +11 H 0.9887 1.0899 0.2061 +12 H -2.4433 -1.8962 0.3364 +13 H -1.8862 -1.4266 -1.1117 +14 H -0.3709 1.5964 1.0043 +15 H -1.8827 1.0299 1.6262 +16 H 2.8323 0.2654 1.5493 +17 H 1.7775 0.6970 -2.0571 +18 H 2.4597 -1.4141 1.0926 +19 H 1.3162 -0.4692 2.0475 +20 H 2.9562 1.2434 -0.8782 +21 H 2.9935 -0.4427 -1.4305 + + +Energy: -383.638349 Convergence criteria Is converged +Maximum Force: 0.009917 0.002850 No +RMS Force: 0.005918 0.001900 No +Maximum Displacement: 0.002053 0.003150 Yes +RMS Displacement: 0.001202 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 112 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8944 -0.5273 0.4533 +1 C 1.3861 0.1096 -0.0337 +2 C -1.2238 0.9648 0.7539 +3 C 2.0429 -0.4156 1.2331 +4 C 2.3425 0.3904 -1.1732 +5 N 0.2667 -0.7494 -0.4142 +6 N -2.0896 -1.1015 -0.1750 +7 O -1.8029 1.5486 -0.3923 +8 H -2.4621 0.8937 -0.6684 +9 H 0.0085 -0.5604 -1.3777 +10 H -0.6974 -1.0579 1.3886 +11 H 0.9902 1.0913 0.2062 +12 H -2.4432 -1.8961 0.3368 +13 H -1.8858 -1.4268 -1.1114 +14 H -0.3714 1.5944 1.0051 +15 H -1.8844 1.0283 1.6257 +16 H 2.8329 0.2651 1.5495 +17 H 1.7780 0.6966 -2.0574 +18 H 2.4599 -1.4140 1.0921 +19 H 1.3167 -0.4692 2.0475 +20 H 2.9573 1.2427 -0.8790 +21 H 2.9933 -0.4436 -1.4306 + + +Energy: -383.638501 Convergence criteria Is converged +Maximum Force: 0.009580 0.002850 No +RMS Force: 0.005827 0.001900 No +Maximum Displacement: 0.001983 0.003150 Yes +RMS Displacement: 0.001184 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 113 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8948 -0.5270 0.4534 +1 C 1.3864 0.1103 -0.0336 +2 C -1.2249 0.9643 0.7538 +3 C 2.0434 -0.4155 1.2330 +4 C 2.3429 0.3900 -1.1734 +5 N 0.2665 -0.7483 -0.4139 +6 N -2.0897 -1.1016 -0.1750 +7 O -1.8034 1.5486 -0.3923 +8 H -2.4629 0.8943 -0.6690 +9 H 0.0082 -0.5590 -1.3773 +10 H -0.6979 -1.0567 1.3892 +11 H 0.9916 1.0926 0.2062 +12 H -2.4432 -1.8960 0.3371 +13 H -1.8853 -1.4271 -1.1112 +14 H -0.3719 1.5925 1.0058 +15 H -1.8862 1.0267 1.6252 +16 H 2.8336 0.2649 1.5497 +17 H 1.7785 0.6962 -2.0577 +18 H 2.4600 -1.4139 1.0915 +19 H 1.3172 -0.4693 2.0474 +20 H 2.9584 1.2420 -0.8798 +21 H 2.9932 -0.4445 -1.4307 + + +Energy: -383.638650 Convergence criteria Is converged +Maximum Force: 0.009255 0.002850 No +RMS Force: 0.005741 0.001900 No +Maximum Displacement: 0.001916 0.003150 Yes +RMS Displacement: 0.001165 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 114 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8952 -0.5267 0.4535 +1 C 1.3868 0.1110 -0.0334 +2 C -1.2260 0.9637 0.7538 +3 C 2.0438 -0.4153 1.2329 +4 C 2.3433 0.3896 -1.1737 +5 N 0.2664 -0.7472 -0.4136 +6 N -2.0897 -1.1017 -0.1750 +7 O -1.8038 1.5487 -0.3924 +8 H -2.4636 0.8949 -0.6696 +9 H 0.0080 -0.5576 -1.3768 +10 H -0.6984 -1.0556 1.3898 +11 H 0.9931 1.0940 0.2063 +12 H -2.4432 -1.8960 0.3375 +13 H -1.8849 -1.4274 -1.1110 +14 H -0.3724 1.5906 1.0066 +15 H -1.8879 1.0251 1.6247 +16 H 2.8343 0.2647 1.5499 +17 H 1.7790 0.6959 -2.0579 +18 H 2.4601 -1.4137 1.0909 +19 H 1.3177 -0.4693 2.0474 +20 H 2.9596 1.2413 -0.8805 +21 H 2.9930 -0.4454 -1.4307 + + +Energy: -383.638794 Convergence criteria Is converged +Maximum Force: 0.008942 0.002850 No +RMS Force: 0.005657 0.001900 No +Maximum Displacement: 0.001851 0.003150 Yes +RMS Displacement: 0.001148 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 115 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8956 -0.5264 0.4536 +1 C 1.3871 0.1117 -0.0333 +2 C -1.2270 0.9631 0.7538 +3 C 2.0442 -0.4151 1.2328 +4 C 2.3437 0.3892 -1.1739 +5 N 0.2663 -0.7461 -0.4133 +6 N -2.0898 -1.1018 -0.1749 +7 O -1.8043 1.5487 -0.3924 +8 H -2.4644 0.8955 -0.6702 +9 H 0.0078 -0.5561 -1.3764 +10 H -0.6989 -1.0545 1.3904 +11 H 0.9945 1.0953 0.2063 +12 H -2.4431 -1.8959 0.3378 +13 H -1.8844 -1.4277 -1.1108 +14 H -0.3729 1.5888 1.0073 +15 H -1.8896 1.0236 1.6242 +16 H 2.8349 0.2644 1.5501 +17 H 1.7796 0.6955 -2.0582 +18 H 2.4603 -1.4136 1.0903 +19 H 1.3181 -0.4694 2.0474 +20 H 2.9607 1.2405 -0.8813 +21 H 2.9928 -0.4463 -1.4308 + + +Energy: -383.638934 Convergence criteria Is converged +Maximum Force: 0.008640 0.002850 No +RMS Force: 0.005577 0.001900 No +Maximum Displacement: 0.001788 0.003150 Yes +RMS Displacement: 0.001131 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 116 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8960 -0.5261 0.4537 +1 C 1.3874 0.1125 -0.0331 +2 C -1.2281 0.9626 0.7537 +3 C 2.0446 -0.4149 1.2328 +4 C 2.3441 0.3889 -1.1741 +5 N 0.2662 -0.7450 -0.4130 +6 N -2.0899 -1.1020 -0.1749 +7 O -1.8047 1.5488 -0.3924 +8 H -2.4651 0.8961 -0.6708 +9 H 0.0076 -0.5547 -1.3760 +10 H -0.6993 -1.0535 1.3909 +11 H 0.9959 1.0966 0.2064 +12 H -2.4431 -1.8959 0.3381 +13 H -1.8840 -1.4280 -1.1105 +14 H -0.3735 1.5871 1.0081 +15 H -1.8913 1.0221 1.6237 +16 H 2.8356 0.2642 1.5503 +17 H 1.7801 0.6951 -2.0585 +18 H 2.4604 -1.4134 1.0897 +19 H 1.3186 -0.4694 2.0473 +20 H 2.9618 1.2398 -0.8820 +21 H 2.9926 -0.4472 -1.4308 + + +Energy: -383.639069 Convergence criteria Is converged +Maximum Force: 0.008393 0.002850 No +RMS Force: 0.005500 0.001900 No +Maximum Displacement: 0.001728 0.003150 Yes +RMS Displacement: 0.001115 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 117 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8964 -0.5258 0.4539 +1 C 1.3877 0.1132 -0.0330 +2 C -1.2291 0.9621 0.7537 +3 C 2.0449 -0.4147 1.2327 +4 C 2.3445 0.3885 -1.1743 +5 N 0.2661 -0.7440 -0.4128 +6 N -2.0899 -1.1021 -0.1749 +7 O -1.8051 1.5489 -0.3925 +8 H -2.4658 0.8967 -0.6714 +9 H 0.0073 -0.5533 -1.3756 +10 H -0.6998 -1.0524 1.3915 +11 H 0.9972 1.0978 0.2065 +12 H -2.4431 -1.8959 0.3384 +13 H -1.8836 -1.4284 -1.1103 +14 H -0.3740 1.5854 1.0089 +15 H -1.8930 1.0207 1.6233 +16 H 2.8362 0.2640 1.5505 +17 H 1.7806 0.6948 -2.0588 +18 H 2.4605 -1.4133 1.0891 +19 H 1.3191 -0.4695 2.0473 +20 H 2.9629 1.2391 -0.8828 +21 H 2.9924 -0.4481 -1.4309 + + +Energy: -383.639202 Convergence criteria Is converged +Maximum Force: 0.008333 0.002850 No +RMS Force: 0.005426 0.001900 No +Maximum Displacement: 0.001679 0.003150 Yes +RMS Displacement: 0.001100 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 118 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8968 -0.5255 0.4540 +1 C 1.3880 0.1139 -0.0328 +2 C -1.2301 0.9616 0.7537 +3 C 2.0453 -0.4146 1.2326 +4 C 2.3449 0.3881 -1.1745 +5 N 0.2660 -0.7429 -0.4125 +6 N -2.0900 -1.1023 -0.1749 +7 O -1.8055 1.5490 -0.3925 +8 H -2.4665 0.8973 -0.6720 +9 H 0.0071 -0.5518 -1.3752 +10 H -0.7002 -1.0515 1.3920 +11 H 0.9986 1.0991 0.2065 +12 H -2.4430 -1.8958 0.3387 +13 H -1.8832 -1.4287 -1.1101 +14 H -0.3746 1.5838 1.0096 +15 H -1.8946 1.0192 1.6228 +16 H 2.8369 0.2638 1.5506 +17 H 1.7811 0.6944 -2.0590 +18 H 2.4606 -1.4132 1.0885 +19 H 1.3195 -0.4695 2.0473 +20 H 2.9640 1.2384 -0.8835 +21 H 2.9922 -0.4490 -1.4309 + + +Energy: -383.639330 Convergence criteria Is converged +Maximum Force: 0.008274 0.002850 No +RMS Force: 0.005355 0.001900 No +Maximum Displacement: 0.001667 0.003150 Yes +RMS Displacement: 0.001085 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 119 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8971 -0.5253 0.4541 +1 C 1.3884 0.1146 -0.0327 +2 C -1.2312 0.9611 0.7537 +3 C 2.0457 -0.4144 1.2325 +4 C 2.3453 0.3877 -1.1747 +5 N 0.2659 -0.7419 -0.4122 +6 N -2.0900 -1.1025 -0.1749 +7 O -1.8059 1.5490 -0.3925 +8 H -2.4672 0.8979 -0.6726 +9 H 0.0069 -0.5504 -1.3748 +10 H -0.7006 -1.0505 1.3925 +11 H 0.9999 1.1003 0.2066 +12 H -2.4430 -1.8958 0.3390 +13 H -1.8828 -1.4291 -1.1099 +14 H -0.3751 1.5822 1.0104 +15 H -1.8963 1.0178 1.6224 +16 H 2.8375 0.2635 1.5508 +17 H 1.7816 0.6940 -2.0593 +18 H 2.4608 -1.4130 1.0880 +19 H 1.3200 -0.4695 2.0472 +20 H 2.9651 1.2377 -0.8843 +21 H 2.9920 -0.4499 -1.4310 + + +Energy: -383.639456 Convergence criteria Is converged +Maximum Force: 0.008214 0.002850 No +RMS Force: 0.005286 0.001900 No +Maximum Displacement: 0.001655 0.003150 Yes +RMS Displacement: 0.001071 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 120 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8975 -0.5250 0.4542 +1 C 1.3887 0.1153 -0.0325 +2 C -1.2321 0.9607 0.7537 +3 C 2.0461 -0.4142 1.2325 +4 C 2.3456 0.3873 -1.1748 +5 N 0.2658 -0.7408 -0.4119 +6 N -2.0900 -1.1027 -0.1749 +7 O -1.8063 1.5491 -0.3926 +8 H -2.4678 0.8985 -0.6731 +9 H 0.0067 -0.5490 -1.3744 +10 H -0.7010 -1.0496 1.3930 +11 H 1.0012 1.1016 0.2067 +12 H -2.4430 -1.8959 0.3393 +13 H -1.8824 -1.4295 -1.1097 +14 H -0.3757 1.5807 1.0112 +15 H -1.8979 1.0165 1.6219 +16 H 2.8382 0.2633 1.5510 +17 H 1.7821 0.6937 -2.0596 +18 H 2.4609 -1.4129 1.0874 +19 H 1.3204 -0.4696 2.0472 +20 H 2.9662 1.2369 -0.8850 +21 H 2.9918 -0.4508 -1.4310 + + +Energy: -383.639578 Convergence criteria Is converged +Maximum Force: 0.008155 0.002850 No +RMS Force: 0.005220 0.001900 No +Maximum Displacement: 0.001643 0.003150 Yes +RMS Displacement: 0.001057 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 121 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8978 -0.5248 0.4543 +1 C 1.3890 0.1160 -0.0324 +2 C -1.2331 0.9602 0.7537 +3 C 2.0465 -0.4140 1.2324 +4 C 2.3460 0.3870 -1.1750 +5 N 0.2658 -0.7398 -0.4117 +6 N -2.0900 -1.1029 -0.1749 +7 O -1.8066 1.5492 -0.3926 +8 H -2.4685 0.8991 -0.6737 +9 H 0.0065 -0.5476 -1.3741 +10 H -0.7014 -1.0487 1.3935 +11 H 1.0024 1.1028 0.2068 +12 H -2.4430 -1.8959 0.3396 +13 H -1.8820 -1.4299 -1.1096 +14 H -0.3763 1.5793 1.0120 +15 H -1.8995 1.0152 1.6215 +16 H 2.8388 0.2631 1.5511 +17 H 1.7826 0.6933 -2.0598 +18 H 2.4610 -1.4127 1.0868 +19 H 1.3209 -0.4696 2.0472 +20 H 2.9673 1.2362 -0.8857 +21 H 2.9916 -0.4517 -1.4310 + + +Energy: -383.639697 Convergence criteria Is converged +Maximum Force: 0.008097 0.002850 No +RMS Force: 0.005156 0.001900 No +Maximum Displacement: 0.001631 0.003150 Yes +RMS Displacement: 0.001044 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 122 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8981 -0.5245 0.4544 +1 C 1.3893 0.1166 -0.0322 +2 C -1.2341 0.9598 0.7538 +3 C 2.0468 -0.4138 1.2323 +4 C 2.3463 0.3866 -1.1752 +5 N 0.2657 -0.7388 -0.4114 +6 N -2.0901 -1.1031 -0.1749 +7 O -1.8070 1.5493 -0.3926 +8 H -2.4691 0.8996 -0.6742 +9 H 0.0063 -0.5462 -1.3737 +10 H -0.7018 -1.0478 1.3940 +11 H 1.0037 1.1039 0.2069 +12 H -2.4430 -1.8959 0.3399 +13 H -1.8816 -1.4303 -1.1094 +14 H -0.3769 1.5779 1.0128 +15 H -1.9012 1.0139 1.6210 +16 H 2.8394 0.2629 1.5513 +17 H 1.7831 0.6929 -2.0601 +18 H 2.4611 -1.4126 1.0862 +19 H 1.3214 -0.4697 2.0471 +20 H 2.9684 1.2355 -0.8865 +21 H 2.9913 -0.4526 -1.4310 + + +Energy: -383.639813 Convergence criteria Is converged +Maximum Force: 0.008038 0.002850 No +RMS Force: 0.005095 0.001900 No +Maximum Displacement: 0.001619 0.003150 Yes +RMS Displacement: 0.001031 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 123 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8985 -0.5243 0.4545 +1 C 1.3895 0.1173 -0.0321 +2 C -1.2351 0.9593 0.7538 +3 C 2.0472 -0.4137 1.2322 +4 C 2.3467 0.3862 -1.1754 +5 N 0.2656 -0.7378 -0.4112 +6 N -2.0901 -1.1033 -0.1749 +7 O -1.8074 1.5494 -0.3926 +8 H -2.4697 0.9002 -0.6747 +9 H 0.0061 -0.5448 -1.3733 +10 H -0.7021 -1.0469 1.3945 +11 H 1.0049 1.1051 0.2070 +12 H -2.4430 -1.8959 0.3402 +13 H -1.8812 -1.4307 -1.1092 +14 H -0.3775 1.5765 1.0136 +15 H -1.9028 1.0126 1.6206 +16 H 2.8400 0.2627 1.5515 +17 H 1.7835 0.6926 -2.0604 +18 H 2.4612 -1.4125 1.0856 +19 H 1.3218 -0.4697 2.0471 +20 H 2.9695 1.2348 -0.8872 +21 H 2.9911 -0.4536 -1.4310 + + +Energy: -383.639927 Convergence criteria Is converged +Maximum Force: 0.007981 0.002850 No +RMS Force: 0.005036 0.001900 No +Maximum Displacement: 0.001608 0.003150 Yes +RMS Displacement: 0.001019 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 124 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8988 -0.5241 0.4546 +1 C 1.3898 0.1180 -0.0319 +2 C -1.2360 0.9589 0.7538 +3 C 2.0476 -0.4135 1.2321 +4 C 2.3470 0.3859 -1.1756 +5 N 0.2655 -0.7368 -0.4110 +6 N -2.0901 -1.1035 -0.1749 +7 O -1.8077 1.5495 -0.3926 +8 H -2.4704 0.9008 -0.6752 +9 H 0.0059 -0.5434 -1.3730 +10 H -0.7025 -1.0461 1.3949 +11 H 1.0061 1.1063 0.2070 +12 H -2.4429 -1.8960 0.3404 +13 H -1.8808 -1.4311 -1.1090 +14 H -0.3781 1.5752 1.0144 +15 H -1.9044 1.0114 1.6202 +16 H 2.8407 0.2624 1.5516 +17 H 1.7840 0.6922 -2.0606 +18 H 2.4613 -1.4123 1.0851 +19 H 1.3223 -0.4697 2.0471 +20 H 2.9706 1.2341 -0.8879 +21 H 2.9908 -0.4545 -1.4310 + + +Energy: -383.640038 Convergence criteria Is converged +Maximum Force: 0.007924 0.002850 No +RMS Force: 0.004979 0.001900 No +Maximum Displacement: 0.001596 0.003150 Yes +RMS Displacement: 0.001007 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 125 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8991 -0.5239 0.4547 +1 C 1.3901 0.1187 -0.0318 +2 C -1.2370 0.9585 0.7539 +3 C 2.0479 -0.4133 1.2321 +4 C 2.3474 0.3855 -1.1757 +5 N 0.2654 -0.7358 -0.4107 +6 N -2.0901 -1.1038 -0.1749 +7 O -1.8081 1.5496 -0.3926 +8 H -2.4709 0.9014 -0.6757 +9 H 0.0057 -0.5420 -1.3726 +10 H -0.7028 -1.0453 1.3954 +11 H 1.0072 1.1074 0.2071 +12 H -2.4429 -1.8961 0.3407 +13 H -1.8805 -1.4316 -1.1089 +14 H -0.3787 1.5739 1.0151 +15 H -1.9060 1.0102 1.6197 +16 H 2.8413 0.2622 1.5518 +17 H 1.7845 0.6918 -2.0609 +18 H 2.4615 -1.4122 1.0845 +19 H 1.3227 -0.4698 2.0471 +20 H 2.9716 1.2334 -0.8886 +21 H 2.9906 -0.4554 -1.4310 + + +Energy: -383.640146 Convergence criteria Is converged +Maximum Force: 0.007867 0.002850 No +RMS Force: 0.004924 0.001900 No +Maximum Displacement: 0.001585 0.003150 Yes +RMS Displacement: 0.000996 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 126 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8994 -0.5236 0.4548 +1 C 1.3904 0.1193 -0.0317 +2 C -1.2379 0.9581 0.7539 +3 C 2.0483 -0.4131 1.2320 +4 C 2.3477 0.3852 -1.1759 +5 N 0.2653 -0.7349 -0.4105 +6 N -2.0901 -1.1040 -0.1750 +7 O -1.8084 1.5497 -0.3926 +8 H -2.4715 0.9020 -0.6762 +9 H 0.0055 -0.5406 -1.3723 +10 H -0.7031 -1.0445 1.3958 +11 H 1.0084 1.1085 0.2072 +12 H -2.4429 -1.8961 0.3409 +13 H -1.8801 -1.4320 -1.1087 +14 H -0.3793 1.5727 1.0159 +15 H -1.9075 1.0090 1.6193 +16 H 2.8419 0.2620 1.5519 +17 H 1.7850 0.6915 -2.0611 +18 H 2.4616 -1.4120 1.0839 +19 H 1.3232 -0.4698 2.0471 +20 H 2.9727 1.2326 -0.8893 +21 H 2.9903 -0.4563 -1.4310 + + +Energy: -383.640252 Convergence criteria Is converged +Maximum Force: 0.007811 0.002850 No +RMS Force: 0.004870 0.001900 No +Maximum Displacement: 0.001573 0.003150 Yes +RMS Displacement: 0.000985 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 127 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.8997 -0.5234 0.4549 +1 C 1.3907 0.1200 -0.0315 +2 C -1.2388 0.9578 0.7540 +3 C 2.0486 -0.4130 1.2319 +4 C 2.3480 0.3848 -1.1761 +5 N 0.2653 -0.7339 -0.4103 +6 N -2.0901 -1.1043 -0.1750 +7 O -1.8087 1.5498 -0.3926 +8 H -2.4721 0.9025 -0.6767 +9 H 0.0053 -0.5392 -1.3719 +10 H -0.7034 -1.0438 1.3962 +11 H 1.0095 1.1097 0.2073 +12 H -2.4429 -1.8962 0.3412 +13 H -1.8797 -1.4325 -1.1085 +14 H -0.3800 1.5715 1.0167 +15 H -1.9091 1.0078 1.6189 +16 H 2.8425 0.2618 1.5520 +17 H 1.7855 0.6911 -2.0614 +18 H 2.4617 -1.4119 1.0833 +19 H 1.3236 -0.4698 2.0470 +20 H 2.9738 1.2319 -0.8900 +21 H 2.9900 -0.4572 -1.4310 + + +Energy: -383.640356 Convergence criteria Is converged +Maximum Force: 0.007755 0.002850 No +RMS Force: 0.004819 0.001900 No +Maximum Displacement: 0.001562 0.003150 Yes +RMS Displacement: 0.000974 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 128 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9000 -0.5232 0.4550 +1 C 1.3909 0.1207 -0.0314 +2 C -1.2397 0.9574 0.7540 +3 C 2.0490 -0.4128 1.2318 +4 C 2.3484 0.3844 -1.1762 +5 N 0.2652 -0.7329 -0.4101 +6 N -2.0901 -1.1045 -0.1750 +7 O -1.8090 1.5500 -0.3926 +8 H -2.4727 0.9031 -0.6772 +9 H 0.0051 -0.5378 -1.3716 +10 H -0.7037 -1.0430 1.3966 +11 H 1.0106 1.1108 0.2074 +12 H -2.4429 -1.8963 0.3414 +13 H -1.8793 -1.4329 -1.1084 +14 H -0.3806 1.5703 1.0175 +15 H -1.9106 1.0067 1.6185 +16 H 2.8431 0.2616 1.5522 +17 H 1.7859 0.6908 -2.0617 +18 H 2.4618 -1.4118 1.0828 +19 H 1.3241 -0.4699 2.0470 +20 H 2.9748 1.2312 -0.8907 +21 H 2.9898 -0.4581 -1.4310 + + +Energy: -383.640458 Convergence criteria Is converged +Maximum Force: 0.007700 0.002850 No +RMS Force: 0.004769 0.001900 No +Maximum Displacement: 0.001551 0.003150 Yes +RMS Displacement: 0.000964 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 129 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9003 -0.5230 0.4551 +1 C 1.3912 0.1213 -0.0312 +2 C -1.2406 0.9570 0.7541 +3 C 2.0493 -0.4126 1.2318 +4 C 2.3487 0.3841 -1.1764 +5 N 0.2651 -0.7320 -0.4099 +6 N -2.0900 -1.1048 -0.1750 +7 O -1.8093 1.5501 -0.3926 +8 H -2.4732 0.9037 -0.6777 +9 H 0.0049 -0.5364 -1.3712 +10 H -0.7040 -1.0423 1.3970 +11 H 1.0117 1.1118 0.2075 +12 H -2.4429 -1.8963 0.3416 +13 H -1.8790 -1.4334 -1.1082 +14 H -0.3813 1.5692 1.0183 +15 H -1.9122 1.0056 1.6181 +16 H 2.8437 0.2614 1.5523 +17 H 1.7864 0.6904 -2.0619 +18 H 2.4619 -1.4116 1.0822 +19 H 1.3245 -0.4699 2.0470 +20 H 2.9759 1.2305 -0.8914 +21 H 2.9895 -0.4590 -1.4309 + + +Energy: -383.640557 Convergence criteria Is converged +Maximum Force: 0.007645 0.002850 No +RMS Force: 0.004721 0.001900 No +Maximum Displacement: 0.001540 0.003150 Yes +RMS Displacement: 0.000954 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 130 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9006 -0.5229 0.4552 +1 C 1.3915 0.1220 -0.0311 +2 C -1.2415 0.9567 0.7541 +3 C 2.0497 -0.4124 1.2317 +4 C 2.3490 0.3837 -1.1766 +5 N 0.2650 -0.7311 -0.4097 +6 N -2.0900 -1.1050 -0.1750 +7 O -1.8096 1.5502 -0.3926 +8 H -2.4737 0.9042 -0.6781 +9 H 0.0047 -0.5351 -1.3709 +10 H -0.7043 -1.0416 1.3974 +11 H 1.0128 1.1129 0.2076 +12 H -2.4429 -1.8964 0.3419 +13 H -1.8786 -1.4339 -1.1081 +14 H -0.3819 1.5682 1.0191 +15 H -1.9137 1.0045 1.6177 +16 H 2.8443 0.2612 1.5524 +17 H 1.7869 0.6900 -2.0622 +18 H 2.4620 -1.4115 1.0816 +19 H 1.3250 -0.4699 2.0470 +20 H 2.9769 1.2298 -0.8921 +21 H 2.9892 -0.4599 -1.4309 + + +Energy: -383.640655 Convergence criteria Is converged +Maximum Force: 0.007591 0.002850 No +RMS Force: 0.004675 0.001900 No +Maximum Displacement: 0.001529 0.003150 Yes +RMS Displacement: 0.000944 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 131 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9009 -0.5227 0.4553 +1 C 1.3917 0.1226 -0.0310 +2 C -1.2424 0.9563 0.7542 +3 C 2.0500 -0.4123 1.2316 +4 C 2.3493 0.3834 -1.1767 +5 N 0.2650 -0.7301 -0.4095 +6 N -2.0900 -1.1053 -0.1751 +7 O -1.8099 1.5503 -0.3926 +8 H -2.4743 0.9048 -0.6786 +9 H 0.0045 -0.5337 -1.3706 +10 H -0.7046 -1.0410 1.3977 +11 H 1.0138 1.1140 0.2077 +12 H -2.4429 -1.8965 0.3421 +13 H -1.8782 -1.4344 -1.1079 +14 H -0.3826 1.5671 1.0199 +15 H -1.9152 1.0034 1.6173 +16 H 2.8449 0.2610 1.5525 +17 H 1.7873 0.6897 -2.0624 +18 H 2.4621 -1.4113 1.0811 +19 H 1.3254 -0.4700 2.0470 +20 H 2.9779 1.2291 -0.8928 +21 H 2.9889 -0.4608 -1.4309 + + +Energy: -383.640751 Convergence criteria Is converged +Maximum Force: 0.007538 0.002850 No +RMS Force: 0.004630 0.001900 No +Maximum Displacement: 0.001518 0.003150 Yes +RMS Displacement: 0.000935 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 132 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9011 -0.5225 0.4554 +1 C 1.3920 0.1232 -0.0308 +2 C -1.2433 0.9560 0.7543 +3 C 2.0504 -0.4121 1.2315 +4 C 2.3496 0.3830 -1.1769 +5 N 0.2649 -0.7292 -0.4093 +6 N -2.0900 -1.1056 -0.1751 +7 O -1.8102 1.5504 -0.3926 +8 H -2.4748 0.9054 -0.6791 +9 H 0.0043 -0.5323 -1.3702 +10 H -0.7048 -1.0403 1.3981 +11 H 1.0149 1.1150 0.2078 +12 H -2.4429 -1.8966 0.3423 +13 H -1.8779 -1.4349 -1.1078 +14 H -0.3833 1.5661 1.0207 +15 H -1.9167 1.0023 1.6169 +16 H 2.8454 0.2608 1.5527 +17 H 1.7878 0.6893 -2.0626 +18 H 2.4622 -1.4112 1.0805 +19 H 1.3258 -0.4700 2.0470 +20 H 2.9790 1.2284 -0.8935 +21 H 2.9886 -0.4617 -1.4308 + + +Energy: -383.640844 Convergence criteria Is converged +Maximum Force: 0.007485 0.002850 No +RMS Force: 0.004586 0.001900 No +Maximum Displacement: 0.001508 0.003150 Yes +RMS Displacement: 0.000926 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 133 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9014 -0.5223 0.4555 +1 C 1.3922 0.1239 -0.0307 +2 C -1.2441 0.9557 0.7544 +3 C 2.0507 -0.4119 1.2314 +4 C 2.3499 0.3827 -1.1770 +5 N 0.2648 -0.7283 -0.4091 +6 N -2.0899 -1.1059 -0.1751 +7 O -1.8105 1.5506 -0.3926 +8 H -2.4753 0.9059 -0.6795 +9 H 0.0041 -0.5310 -1.3699 +10 H -0.7051 -1.0397 1.3984 +11 H 1.0159 1.1161 0.2080 +12 H -2.4428 -1.8967 0.3425 +13 H -1.8775 -1.4354 -1.1077 +14 H -0.3839 1.5651 1.0215 +15 H -1.9182 1.0013 1.6165 +16 H 2.8460 0.2606 1.5528 +17 H 1.7882 0.6890 -2.0629 +18 H 2.4623 -1.4111 1.0799 +19 H 1.3263 -0.4700 2.0470 +20 H 2.9800 1.2276 -0.8941 +21 H 2.9883 -0.4626 -1.4308 + + +Energy: -383.640937 Convergence criteria Is converged +Maximum Force: 0.007432 0.002850 No +RMS Force: 0.004544 0.001900 No +Maximum Displacement: 0.001497 0.003150 Yes +RMS Displacement: 0.000917 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 134 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9017 -0.5221 0.4556 +1 C 1.3925 0.1245 -0.0306 +2 C -1.2450 0.9554 0.7544 +3 C 2.0510 -0.4118 1.2314 +4 C 2.3502 0.3823 -1.1772 +5 N 0.2648 -0.7274 -0.4089 +6 N -2.0899 -1.1061 -0.1752 +7 O -1.8108 1.5507 -0.3926 +8 H -2.4758 0.9065 -0.6799 +9 H 0.0039 -0.5296 -1.3696 +10 H -0.7053 -1.0391 1.3988 +11 H 1.0169 1.1171 0.2081 +12 H -2.4428 -1.8968 0.3427 +13 H -1.8771 -1.4359 -1.1075 +14 H -0.3846 1.5642 1.0223 +15 H -1.9197 1.0003 1.6161 +16 H 2.8466 0.2604 1.5529 +17 H 1.7887 0.6886 -2.0631 +18 H 2.4624 -1.4109 1.0794 +19 H 1.3267 -0.4700 2.0470 +20 H 2.9810 1.2269 -0.8948 +21 H 2.9880 -0.4634 -1.4307 + + +Energy: -383.641027 Convergence criteria Is converged +Maximum Force: 0.007380 0.002850 No +RMS Force: 0.004503 0.001900 No +Maximum Displacement: 0.001486 0.003150 Yes +RMS Displacement: 0.000909 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 135 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9019 -0.5220 0.4557 +1 C 1.3927 0.1251 -0.0304 +2 C -1.2458 0.9551 0.7545 +3 C 2.0513 -0.4116 1.2313 +4 C 2.3505 0.3820 -1.1773 +5 N 0.2647 -0.7265 -0.4088 +6 N -2.0898 -1.1064 -0.1752 +7 O -1.8111 1.5508 -0.3926 +8 H -2.4763 0.9070 -0.6804 +9 H 0.0037 -0.5282 -1.3693 +10 H -0.7055 -1.0385 1.3991 +11 H 1.0179 1.1181 0.2082 +12 H -2.4428 -1.8970 0.3429 +13 H -1.8767 -1.4364 -1.1074 +14 H -0.3853 1.5633 1.0231 +15 H -1.9212 0.9993 1.6157 +16 H 2.8472 0.2602 1.5530 +17 H 1.7891 0.6883 -2.0634 +18 H 2.4624 -1.4108 1.0788 +19 H 1.3271 -0.4701 2.0470 +20 H 2.9820 1.2262 -0.8955 +21 H 2.9876 -0.4643 -1.4306 + + +Energy: -383.641116 Convergence criteria Is converged +Maximum Force: 0.007328 0.002850 No +RMS Force: 0.004463 0.001900 No +Maximum Displacement: 0.001476 0.003150 Yes +RMS Displacement: 0.000901 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 136 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9022 -0.5218 0.4558 +1 C 1.3929 0.1257 -0.0303 +2 C -1.2467 0.9548 0.7546 +3 C 2.0517 -0.4114 1.2312 +4 C 2.3508 0.3816 -1.1775 +5 N 0.2646 -0.7256 -0.4086 +6 N -2.0898 -1.1067 -0.1752 +7 O -1.8113 1.5509 -0.3926 +8 H -2.4767 0.9076 -0.6808 +9 H 0.0035 -0.5269 -1.3690 +10 H -0.7058 -1.0379 1.3994 +11 H 1.0188 1.1191 0.2083 +12 H -2.4428 -1.8971 0.3431 +13 H -1.8764 -1.4369 -1.1072 +14 H -0.3860 1.5624 1.0239 +15 H -1.9227 0.9984 1.6153 +16 H 2.8477 0.2600 1.5531 +17 H 1.7896 0.6879 -2.0636 +18 H 2.4625 -1.4106 1.0782 +19 H 1.3276 -0.4701 2.0469 +20 H 2.9830 1.2255 -0.8961 +21 H 2.9873 -0.4652 -1.4306 + + +Energy: -383.641203 Convergence criteria Is converged +Maximum Force: 0.007277 0.002850 No +RMS Force: 0.004425 0.001900 No +Maximum Displacement: 0.001466 0.003150 Yes +RMS Displacement: 0.000893 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 137 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9024 -0.5216 0.4559 +1 C 1.3932 0.1264 -0.0302 +2 C -1.2475 0.9545 0.7547 +3 C 2.0520 -0.4113 1.2311 +4 C 2.3511 0.3813 -1.1776 +5 N 0.2646 -0.7247 -0.4084 +6 N -2.0897 -1.1070 -0.1753 +7 O -1.8116 1.5511 -0.3925 +8 H -2.4772 0.9081 -0.6812 +9 H 0.0033 -0.5255 -1.3687 +10 H -0.7060 -1.0373 1.3997 +11 H 1.0198 1.1201 0.2084 +12 H -2.4428 -1.8972 0.3433 +13 H -1.8760 -1.4375 -1.1071 +14 H -0.3867 1.5615 1.0248 +15 H -1.9241 0.9974 1.6150 +16 H 2.8483 0.2598 1.5532 +17 H 1.7900 0.6876 -2.0638 +18 H 2.4626 -1.4105 1.0777 +19 H 1.3280 -0.4701 2.0469 +20 H 2.9840 1.2248 -0.8968 +21 H 2.9870 -0.4661 -1.4305 + + +Energy: -383.641289 Convergence criteria Is converged +Maximum Force: 0.007227 0.002850 No +RMS Force: 0.004387 0.001900 No +Maximum Displacement: 0.001455 0.003150 Yes +RMS Displacement: 0.000885 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 138 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9026 -0.5215 0.4559 +1 C 1.3934 0.1270 -0.0300 +2 C -1.2483 0.9542 0.7548 +3 C 2.0523 -0.4111 1.2310 +4 C 2.3514 0.3810 -1.1777 +5 N 0.2645 -0.7238 -0.4083 +6 N -2.0897 -1.1073 -0.1753 +7 O -1.8118 1.5512 -0.3925 +8 H -2.4777 0.9087 -0.6816 +9 H 0.0032 -0.5242 -1.3684 +10 H -0.7062 -1.0368 1.4000 +11 H 1.0207 1.1210 0.2085 +12 H -2.4428 -1.8973 0.3435 +13 H -1.8756 -1.4380 -1.1070 +14 H -0.3874 1.5607 1.0256 +15 H -1.9256 0.9965 1.6146 +16 H 2.8488 0.2596 1.5532 +17 H 1.7904 0.6873 -2.0641 +18 H 2.4627 -1.4104 1.0771 +19 H 1.3284 -0.4701 2.0469 +20 H 2.9850 1.2241 -0.8974 +21 H 2.9867 -0.4670 -1.4304 + + +Energy: -383.641373 Convergence criteria Is converged +Maximum Force: 0.007177 0.002850 No +RMS Force: 0.004351 0.001900 No +Maximum Displacement: 0.001445 0.003150 Yes +RMS Displacement: 0.000877 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 139 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9029 -0.5213 0.4560 +1 C 1.3936 0.1276 -0.0299 +2 C -1.2492 0.9539 0.7549 +3 C 2.0526 -0.4110 1.2310 +4 C 2.3517 0.3806 -1.1779 +5 N 0.2644 -0.7230 -0.4081 +6 N -2.0896 -1.1076 -0.1754 +7 O -1.8121 1.5513 -0.3925 +8 H -2.4781 0.9092 -0.6820 +9 H 0.0030 -0.5229 -1.3681 +10 H -0.7064 -1.0363 1.4003 +11 H 1.0216 1.1220 0.2086 +12 H -2.4427 -1.8974 0.3437 +13 H -1.8753 -1.4385 -1.1069 +14 H -0.3881 1.5599 1.0264 +15 H -1.9270 0.9956 1.6142 +16 H 2.8494 0.2595 1.5533 +17 H 1.7909 0.6869 -2.0643 +18 H 2.4628 -1.4102 1.0766 +19 H 1.3289 -0.4702 2.0469 +20 H 2.9860 1.2234 -0.8980 +21 H 2.9863 -0.4679 -1.4304 + + +Energy: -383.641456 Convergence criteria Is converged +Maximum Force: 0.007128 0.002850 No +RMS Force: 0.004315 0.001900 No +Maximum Displacement: 0.001435 0.003150 Yes +RMS Displacement: 0.000870 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 140 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9031 -0.5212 0.4561 +1 C 1.3938 0.1282 -0.0298 +2 C -1.2500 0.9536 0.7550 +3 C 2.0529 -0.4108 1.2309 +4 C 2.3520 0.3803 -1.1780 +5 N 0.2644 -0.7221 -0.4080 +6 N -2.0896 -1.1079 -0.1754 +7 O -1.8123 1.5515 -0.3925 +8 H -2.4786 0.9097 -0.6824 +9 H 0.0028 -0.5215 -1.3678 +10 H -0.7065 -1.0358 1.4006 +11 H 1.0225 1.1229 0.2088 +12 H -2.4427 -1.8976 0.3439 +13 H -1.8749 -1.4391 -1.1067 +14 H -0.3888 1.5591 1.0272 +15 H -1.9284 0.9947 1.6139 +16 H 2.8500 0.2593 1.5534 +17 H 1.7913 0.6866 -2.0645 +18 H 2.4629 -1.4101 1.0760 +19 H 1.3293 -0.4702 2.0469 +20 H 2.9870 1.2227 -0.8987 +21 H 2.9860 -0.4688 -1.4303 + + +Energy: -383.641538 Convergence criteria Is converged +Maximum Force: 0.007079 0.002850 No +RMS Force: 0.004281 0.001900 No +Maximum Displacement: 0.001426 0.003150 Yes +RMS Displacement: 0.000863 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 141 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9033 -0.5210 0.4562 +1 C 1.3941 0.1288 -0.0296 +2 C -1.2508 0.9534 0.7551 +3 C 2.0532 -0.4106 1.2308 +4 C 2.3522 0.3800 -1.1781 +5 N 0.2643 -0.7213 -0.4079 +6 N -2.0895 -1.1082 -0.1754 +7 O -1.8125 1.5516 -0.3925 +8 H -2.4790 0.9103 -0.6828 +9 H 0.0026 -0.5202 -1.3676 +10 H -0.7067 -1.0353 1.4008 +11 H 1.0234 1.1239 0.2089 +12 H -2.4427 -1.8977 0.3440 +13 H -1.8745 -1.4396 -1.1066 +14 H -0.3895 1.5583 1.0280 +15 H -1.9298 0.9938 1.6135 +16 H 2.8505 0.2591 1.5535 +17 H 1.7917 0.6862 -2.0648 +18 H 2.4630 -1.4099 1.0755 +19 H 1.3297 -0.4702 2.0469 +20 H 2.9880 1.2220 -0.8993 +21 H 2.9856 -0.4697 -1.4302 + + +Energy: -383.641618 Convergence criteria Is converged +Maximum Force: 0.007030 0.002850 No +RMS Force: 0.004247 0.001900 No +Maximum Displacement: 0.001416 0.003150 Yes +RMS Displacement: 0.000856 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 142 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9036 -0.5209 0.4563 +1 C 1.3943 0.1294 -0.0295 +2 C -1.2516 0.9531 0.7552 +3 C 2.0535 -0.4105 1.2307 +4 C 2.3525 0.3796 -1.1782 +5 N 0.2642 -0.7204 -0.4077 +6 N -2.0894 -1.1085 -0.1755 +7 O -1.8128 1.5517 -0.3924 +8 H -2.4794 0.9108 -0.6832 +9 H 0.0024 -0.5189 -1.3673 +10 H -0.7069 -1.0348 1.4011 +11 H 1.0242 1.1248 0.2090 +12 H -2.4427 -1.8978 0.3442 +13 H -1.8741 -1.4402 -1.1065 +14 H -0.3902 1.5576 1.0288 +15 H -1.9312 0.9929 1.6131 +16 H 2.8510 0.2589 1.5536 +17 H 1.7921 0.6859 -2.0650 +18 H 2.4630 -1.4098 1.0749 +19 H 1.3301 -0.4702 2.0469 +20 H 2.9890 1.2213 -0.8999 +21 H 2.9853 -0.4705 -1.4301 + + +Energy: -383.641697 Convergence criteria Is converged +Maximum Force: 0.006983 0.002850 No +RMS Force: 0.004215 0.001900 No +Maximum Displacement: 0.001406 0.003150 Yes +RMS Displacement: 0.000849 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 143 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9038 -0.5207 0.4564 +1 C 1.3945 0.1300 -0.0294 +2 C -1.2523 0.9528 0.7553 +3 C 2.0538 -0.4103 1.2306 +4 C 2.3528 0.3793 -1.1784 +5 N 0.2642 -0.7196 -0.4076 +6 N -2.0894 -1.1088 -0.1755 +7 O -1.8130 1.5519 -0.3924 +8 H -2.4798 0.9113 -0.6836 +9 H 0.0022 -0.5176 -1.3670 +10 H -0.7071 -1.0343 1.4014 +11 H 1.0251 1.1257 0.2091 +12 H -2.4427 -1.8980 0.3444 +13 H -1.8738 -1.4407 -1.1063 +14 H -0.3909 1.5569 1.0296 +15 H -1.9326 0.9921 1.6128 +16 H 2.8516 0.2587 1.5536 +17 H 1.7926 0.6856 -2.0652 +18 H 2.4631 -1.4097 1.0744 +19 H 1.3306 -0.4702 2.0470 +20 H 2.9900 1.2206 -0.9006 +21 H 2.9849 -0.4714 -1.4300 + + +Energy: -383.641775 Convergence criteria Is converged +Maximum Force: 0.006935 0.002850 No +RMS Force: 0.004183 0.001900 No +Maximum Displacement: 0.001397 0.003150 Yes +RMS Displacement: 0.000843 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 144 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9040 -0.5206 0.4564 +1 C 1.3947 0.1305 -0.0293 +2 C -1.2531 0.9526 0.7554 +3 C 2.0541 -0.4102 1.2306 +4 C 2.3530 0.3790 -1.1785 +5 N 0.2641 -0.7187 -0.4075 +6 N -2.0893 -1.1091 -0.1756 +7 O -1.8132 1.5520 -0.3924 +8 H -2.4802 0.9119 -0.6840 +9 H 0.0021 -0.5162 -1.3667 +10 H -0.7072 -1.0338 1.4016 +11 H 1.0259 1.1266 0.2092 +12 H -2.4426 -1.8981 0.3446 +13 H -1.8734 -1.4413 -1.1062 +14 H -0.3916 1.5562 1.0304 +15 H -1.9340 0.9912 1.6124 +16 H 2.8521 0.2585 1.5537 +17 H 1.7930 0.6852 -2.0654 +18 H 2.4632 -1.4095 1.0738 +19 H 1.3310 -0.4702 2.0470 +20 H 2.9909 1.2199 -0.9012 +21 H 2.9845 -0.4723 -1.4299 + + +Energy: -383.641852 Convergence criteria Is converged +Maximum Force: 0.006888 0.002850 No +RMS Force: 0.004152 0.001900 No +Maximum Displacement: 0.001387 0.003150 Yes +RMS Displacement: 0.000837 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 145 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9042 -0.5204 0.4565 +1 C 1.3949 0.1311 -0.0291 +2 C -1.2539 0.9524 0.7555 +3 C 2.0544 -0.4100 1.2305 +4 C 2.3533 0.3786 -1.1786 +5 N 0.2641 -0.7179 -0.4073 +6 N -2.0892 -1.1094 -0.1756 +7 O -1.8134 1.5522 -0.3923 +8 H -2.4806 0.9124 -0.6844 +9 H 0.0019 -0.5149 -1.3665 +10 H -0.7074 -1.0334 1.4018 +11 H 1.0268 1.1275 0.2094 +12 H -2.4426 -1.8982 0.3447 +13 H -1.8730 -1.4419 -1.1061 +14 H -0.3923 1.5555 1.0312 +15 H -1.9354 0.9904 1.6121 +16 H 2.8526 0.2584 1.5538 +17 H 1.7934 0.6849 -2.0656 +18 H 2.4633 -1.4094 1.0733 +19 H 1.3314 -0.4703 2.0470 +20 H 2.9919 1.2192 -0.9018 +21 H 2.9842 -0.4732 -1.4298 + + +Energy: -383.641927 Convergence criteria Is converged +Maximum Force: 0.006842 0.002850 No +RMS Force: 0.004122 0.001900 No +Maximum Displacement: 0.001378 0.003150 Yes +RMS Displacement: 0.000830 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 146 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9044 -0.5203 0.4566 +1 C 1.3951 0.1317 -0.0290 +2 C -1.2547 0.9521 0.7556 +3 C 2.0547 -0.4098 1.2304 +4 C 2.3535 0.3783 -1.1787 +5 N 0.2640 -0.7171 -0.4072 +6 N -2.0892 -1.1097 -0.1757 +7 O -1.8137 1.5523 -0.3923 +8 H -2.4810 0.9129 -0.6848 +9 H 0.0017 -0.5136 -1.3662 +10 H -0.7075 -1.0330 1.4021 +11 H 1.0276 1.1284 0.2095 +12 H -2.4426 -1.8984 0.3449 +13 H -1.8726 -1.4424 -1.1060 +14 H -0.3930 1.5549 1.0320 +15 H -1.9368 0.9896 1.6118 +16 H 2.8532 0.2582 1.5538 +17 H 1.7938 0.6846 -2.0659 +18 H 2.4633 -1.4092 1.0727 +19 H 1.3318 -0.4703 2.0470 +20 H 2.9928 1.2185 -0.9024 +21 H 2.9838 -0.4741 -1.4297 + + +Energy: -383.642002 Convergence criteria Is converged +Maximum Force: 0.006796 0.002850 No +RMS Force: 0.004093 0.001900 No +Maximum Displacement: 0.001368 0.003150 Yes +RMS Displacement: 0.000824 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 147 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9046 -0.5201 0.4567 +1 C 1.3953 0.1323 -0.0289 +2 C -1.2554 0.9519 0.7558 +3 C 2.0550 -0.4097 1.2303 +4 C 2.3538 0.3780 -1.1788 +5 N 0.2639 -0.7162 -0.4071 +6 N -2.0891 -1.1100 -0.1758 +7 O -1.8139 1.5524 -0.3923 +8 H -2.4814 0.9134 -0.6851 +9 H 0.0015 -0.5123 -1.3659 +10 H -0.7076 -1.0325 1.4023 +11 H 1.0284 1.1293 0.2096 +12 H -2.4425 -1.8985 0.3451 +13 H -1.8723 -1.4430 -1.1059 +14 H -0.3938 1.5543 1.0328 +15 H -1.9381 0.9888 1.6114 +16 H 2.8537 0.2580 1.5539 +17 H 1.7942 0.6842 -2.0661 +18 H 2.4634 -1.4091 1.0722 +19 H 1.3322 -0.4703 2.0470 +20 H 2.9938 1.2178 -0.9030 +21 H 2.9834 -0.4749 -1.4296 + + +Energy: -383.642075 Convergence criteria Is converged +Maximum Force: 0.006751 0.002850 No +RMS Force: 0.004064 0.001900 No +Maximum Displacement: 0.001359 0.003150 Yes +RMS Displacement: 0.000819 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 148 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9048 -0.5200 0.4567 +1 C 1.3955 0.1328 -0.0288 +2 C -1.2562 0.9517 0.7559 +3 C 2.0553 -0.4095 1.2302 +4 C 2.3540 0.3777 -1.1790 +5 N 0.2639 -0.7154 -0.4070 +6 N -2.0890 -1.1103 -0.1758 +7 O -1.8141 1.5526 -0.3923 +8 H -2.4818 0.9139 -0.6855 +9 H 0.0013 -0.5110 -1.3657 +10 H -0.7077 -1.0321 1.4025 +11 H 1.0292 1.1302 0.2097 +12 H -2.4425 -1.8986 0.3452 +13 H -1.8719 -1.4436 -1.1057 +14 H -0.3945 1.5537 1.0336 +15 H -1.9395 0.9880 1.6111 +16 H 2.8542 0.2578 1.5539 +17 H 1.7946 0.6839 -2.0663 +18 H 2.4635 -1.4090 1.0717 +19 H 1.3326 -0.4703 2.0470 +20 H 2.9947 1.2171 -0.9036 +21 H 2.9830 -0.4758 -1.4295 + + +Energy: -383.642148 Convergence criteria Is converged +Maximum Force: 0.006706 0.002850 No +RMS Force: 0.004036 0.001900 No +Maximum Displacement: 0.001350 0.003150 Yes +RMS Displacement: 0.000813 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 149 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9050 -0.5199 0.4568 +1 C 1.3957 0.1334 -0.0286 +2 C -1.2569 0.9514 0.7560 +3 C 2.0556 -0.4094 1.2301 +4 C 2.3543 0.3773 -1.1791 +5 N 0.2638 -0.7146 -0.4069 +6 N -2.0889 -1.1106 -0.1759 +7 O -1.8143 1.5527 -0.3922 +8 H -2.4822 0.9144 -0.6859 +9 H 0.0012 -0.5097 -1.3654 +10 H -0.7079 -1.0317 1.4027 +11 H 1.0299 1.1310 0.2099 +12 H -2.4425 -1.8988 0.3454 +13 H -1.8715 -1.4442 -1.1056 +14 H -0.3952 1.5531 1.0344 +15 H -1.9408 0.9872 1.6107 +16 H 2.8547 0.2577 1.5540 +17 H 1.7950 0.6836 -2.0665 +18 H 2.4635 -1.4088 1.0711 +19 H 1.3331 -0.4703 2.0470 +20 H 2.9957 1.2164 -0.9042 +21 H 2.9826 -0.4767 -1.4294 + + +Energy: -383.642219 Convergence criteria Is converged +Maximum Force: 0.006661 0.002850 No +RMS Force: 0.004009 0.001900 No +Maximum Displacement: 0.001341 0.003150 Yes +RMS Displacement: 0.000807 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 150 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9052 -0.5197 0.4569 +1 C 1.3959 0.1340 -0.0285 +2 C -1.2577 0.9512 0.7561 +3 C 2.0558 -0.4092 1.2301 +4 C 2.3545 0.3770 -1.1792 +5 N 0.2638 -0.7138 -0.4068 +6 N -2.0888 -1.1109 -0.1759 +7 O -1.8145 1.5529 -0.3922 +8 H -2.4825 0.9149 -0.6862 +9 H 0.0010 -0.5084 -1.3652 +10 H -0.7080 -1.0313 1.4029 +11 H 1.0307 1.1319 0.2100 +12 H -2.4424 -1.8989 0.3455 +13 H -1.8711 -1.4448 -1.1055 +14 H -0.3959 1.5525 1.0352 +15 H -1.9422 0.9864 1.6104 +16 H 2.8552 0.2575 1.5540 +17 H 1.7954 0.6833 -2.0667 +18 H 2.4636 -1.4087 1.0706 +19 H 1.3335 -0.4703 2.0470 +20 H 2.9966 1.2157 -0.9048 +21 H 2.9823 -0.4775 -1.4292 + + +Energy: -383.642290 Convergence criteria Is converged +Maximum Force: 0.006617 0.002850 No +RMS Force: 0.003982 0.001900 No +Maximum Displacement: 0.001332 0.003150 Yes +RMS Displacement: 0.000802 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 151 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9054 -0.5196 0.4569 +1 C 1.3961 0.1345 -0.0284 +2 C -1.2584 0.9510 0.7562 +3 C 2.0561 -0.4091 1.2300 +4 C 2.3547 0.3767 -1.1793 +5 N 0.2637 -0.7130 -0.4067 +6 N -2.0887 -1.1112 -0.1760 +7 O -1.8147 1.5530 -0.3922 +8 H -2.4829 0.9154 -0.6866 +9 H 0.0008 -0.5071 -1.3649 +10 H -0.7081 -1.0310 1.4031 +11 H 1.0315 1.1327 0.2101 +12 H -2.4424 -1.8991 0.3457 +13 H -1.8707 -1.4453 -1.1054 +14 H -0.3967 1.5520 1.0360 +15 H -1.9435 0.9857 1.6101 +16 H 2.8557 0.2573 1.5540 +17 H 1.7958 0.6829 -2.0669 +18 H 2.4637 -1.4086 1.0701 +19 H 1.3339 -0.4703 2.0470 +20 H 2.9975 1.2150 -0.9053 +21 H 2.9819 -0.4784 -1.4291 + + +Energy: -383.642359 Convergence criteria Is converged +Maximum Force: 0.006574 0.002850 No +RMS Force: 0.003956 0.001900 No +Maximum Displacement: 0.001323 0.003150 Yes +RMS Displacement: 0.000796 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 152 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9055 -0.5195 0.4570 +1 C 1.3962 0.1351 -0.0283 +2 C -1.2591 0.9508 0.7564 +3 C 2.0564 -0.4089 1.2299 +4 C 2.3550 0.3764 -1.1794 +5 N 0.2636 -0.7122 -0.4066 +6 N -2.0886 -1.1115 -0.1761 +7 O -1.8148 1.5531 -0.3921 +8 H -2.4832 0.9159 -0.6869 +9 H 0.0006 -0.5058 -1.3647 +10 H -0.7082 -1.0306 1.4033 +11 H 1.0322 1.1335 0.2102 +12 H -2.4424 -1.8992 0.3458 +13 H -1.8703 -1.4459 -1.1053 +14 H -0.3974 1.5514 1.0368 +15 H -1.9448 0.9850 1.6098 +16 H 2.8562 0.2572 1.5541 +17 H 1.7962 0.6826 -2.0671 +18 H 2.4637 -1.4084 1.0695 +19 H 1.3343 -0.4704 2.0470 +20 H 2.9985 1.2143 -0.9059 +21 H 2.9815 -0.4793 -1.4290 + + +Energy: -383.642428 Convergence criteria Is converged +Maximum Force: 0.006531 0.002850 No +RMS Force: 0.003930 0.001900 No +Maximum Displacement: 0.001315 0.003150 Yes +RMS Displacement: 0.000791 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 153 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9057 -0.5193 0.4571 +1 C 1.3964 0.1356 -0.0282 +2 C -1.2598 0.9506 0.7565 +3 C 2.0566 -0.4088 1.2298 +4 C 2.3552 0.3761 -1.1795 +5 N 0.2636 -0.7114 -0.4065 +6 N -2.0886 -1.1118 -0.1761 +7 O -1.8150 1.5533 -0.3921 +8 H -2.4836 0.9164 -0.6873 +9 H 0.0004 -0.5045 -1.3645 +10 H -0.7083 -1.0302 1.4035 +11 H 1.0329 1.1344 0.2104 +12 H -2.4423 -1.8994 0.3460 +13 H -1.8700 -1.4465 -1.1051 +14 H -0.3981 1.5509 1.0375 +15 H -1.9461 0.9842 1.6094 +16 H 2.8567 0.2570 1.5541 +17 H 1.7966 0.6823 -2.0673 +18 H 2.4638 -1.4083 1.0690 +19 H 1.3347 -0.4704 2.0470 +20 H 2.9994 1.2136 -0.9065 +21 H 2.9811 -0.4801 -1.4289 + + +Energy: -383.642495 Convergence criteria Is converged +Maximum Force: 0.006488 0.002850 No +RMS Force: 0.003905 0.001900 No +Maximum Displacement: 0.001306 0.003150 Yes +RMS Displacement: 0.000786 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 154 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9059 -0.5192 0.4572 +1 C 1.3966 0.1362 -0.0281 +2 C -1.2606 0.9504 0.7566 +3 C 2.0569 -0.4086 1.2297 +4 C 2.3554 0.3758 -1.1796 +5 N 0.2635 -0.7106 -0.4064 +6 N -2.0885 -1.1121 -0.1762 +7 O -1.8152 1.5534 -0.3921 +8 H -2.4839 0.9169 -0.6876 +9 H 0.0003 -0.5032 -1.3642 +10 H -0.7084 -1.0299 1.4037 +11 H 1.0336 1.1352 0.2105 +12 H -2.4423 -1.8995 0.3461 +13 H -1.8696 -1.4471 -1.1050 +14 H -0.3989 1.5504 1.0383 +15 H -1.9474 0.9835 1.6091 +16 H 2.8572 0.2568 1.5541 +17 H 1.7970 0.6820 -2.0675 +18 H 2.4639 -1.4082 1.0685 +19 H 1.3351 -0.4704 2.0471 +20 H 3.0003 1.2129 -0.9071 +21 H 2.9807 -0.4810 -1.4287 + + +Energy: -383.642562 Convergence criteria Is converged +Maximum Force: 0.006446 0.002850 No +RMS Force: 0.003880 0.001900 No +Maximum Displacement: 0.001298 0.003150 Yes +RMS Displacement: 0.000781 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 155 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9061 -0.5191 0.4572 +1 C 1.3968 0.1367 -0.0280 +2 C -1.2613 0.9502 0.7568 +3 C 2.0572 -0.4085 1.2296 +4 C 2.3556 0.3755 -1.1797 +5 N 0.2635 -0.7099 -0.4063 +6 N -2.0884 -1.1124 -0.1762 +7 O -1.8154 1.5536 -0.3920 +8 H -2.4843 0.9174 -0.6880 +9 H 0.0001 -0.5020 -1.3640 +10 H -0.7084 -1.0296 1.4039 +11 H 1.0343 1.1360 0.2106 +12 H -2.4423 -1.8996 0.3463 +13 H -1.8692 -1.4477 -1.1049 +14 H -0.3996 1.5499 1.0391 +15 H -1.9487 0.9828 1.6088 +16 H 2.8577 0.2567 1.5542 +17 H 1.7974 0.6817 -2.0677 +18 H 2.4639 -1.4080 1.0680 +19 H 1.3355 -0.4704 2.0471 +20 H 3.0012 1.2122 -0.9076 +21 H 2.9803 -0.4818 -1.4286 + + +Energy: -383.642628 Convergence criteria Is converged +Maximum Force: 0.006404 0.002850 No +RMS Force: 0.003856 0.001900 No +Maximum Displacement: 0.001289 0.003150 Yes +RMS Displacement: 0.000776 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 156 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9062 -0.5190 0.4573 +1 C 1.3969 0.1373 -0.0278 +2 C -1.2620 0.9500 0.7569 +3 C 2.0574 -0.4083 1.2296 +4 C 2.3559 0.3751 -1.1798 +5 N 0.2634 -0.7091 -0.4062 +6 N -2.0883 -1.1127 -0.1763 +7 O -1.8156 1.5537 -0.3920 +8 H -2.4846 0.9179 -0.6883 +9 H -0.0001 -0.5007 -1.3638 +10 H -0.7085 -1.0292 1.4040 +11 H 1.0350 1.1368 0.2107 +12 H -2.4422 -1.8998 0.3464 +13 H -1.8688 -1.4483 -1.1048 +14 H -0.4003 1.5494 1.0399 +15 H -1.9500 0.9821 1.6085 +16 H 2.8582 0.2565 1.5542 +17 H 1.7977 0.6813 -2.0679 +18 H 2.4640 -1.4079 1.0674 +19 H 1.3359 -0.4704 2.0471 +20 H 3.0021 1.2115 -0.9082 +21 H 2.9798 -0.4827 -1.4284 + + +Energy: -383.642694 Convergence criteria Is converged +Maximum Force: 0.006363 0.002850 No +RMS Force: 0.003833 0.001900 No +Maximum Displacement: 0.001281 0.003150 Yes +RMS Displacement: 0.000771 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 157 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9064 -0.5189 0.4574 +1 C 1.3971 0.1378 -0.0277 +2 C -1.2627 0.9498 0.7570 +3 C 2.0577 -0.4082 1.2295 +4 C 2.3561 0.3748 -1.1799 +5 N 0.2634 -0.7083 -0.4061 +6 N -2.0882 -1.1130 -0.1764 +7 O -1.8157 1.5538 -0.3919 +8 H -2.4849 0.9184 -0.6886 +9 H -0.0003 -0.4994 -1.3635 +10 H -0.7086 -1.0289 1.4042 +11 H 1.0357 1.1376 0.2109 +12 H -2.4422 -1.8999 0.3465 +13 H -1.8684 -1.4489 -1.1047 +14 H -0.4011 1.5490 1.0407 +15 H -1.9512 0.9814 1.6082 +16 H 2.8587 0.2564 1.5542 +17 H 1.7981 0.6810 -2.0681 +18 H 2.4640 -1.4078 1.0669 +19 H 1.3363 -0.4704 2.0471 +20 H 3.0030 1.2108 -0.9087 +21 H 2.9794 -0.4835 -1.4283 + + +Energy: -383.642758 Convergence criteria Is converged +Maximum Force: 0.006336 0.002850 No +RMS Force: 0.003810 0.001900 No +Maximum Displacement: 0.001273 0.003150 Yes +RMS Displacement: 0.000767 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 158 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9066 -0.5187 0.4574 +1 C 1.3973 0.1383 -0.0276 +2 C -1.2634 0.9496 0.7572 +3 C 2.0579 -0.4080 1.2294 +4 C 2.3563 0.3745 -1.1800 +5 N 0.2633 -0.7076 -0.4061 +6 N -2.0881 -1.1133 -0.1764 +7 O -1.8159 1.5540 -0.3919 +8 H -2.4852 0.9189 -0.6890 +9 H -0.0004 -0.4982 -1.3633 +10 H -0.7086 -1.0286 1.4043 +11 H 1.0364 1.1384 0.2110 +12 H -2.4421 -1.9001 0.3467 +13 H -1.8680 -1.4495 -1.1046 +14 H -0.4018 1.5485 1.0415 +15 H -1.9525 0.9807 1.6079 +16 H 2.8591 0.2562 1.5542 +17 H 1.7985 0.6807 -2.0683 +18 H 2.4641 -1.4076 1.0664 +19 H 1.3367 -0.4704 2.0471 +20 H 3.0039 1.2101 -0.9093 +21 H 2.9790 -0.4844 -1.4282 + + +Energy: -383.642822 Convergence criteria Is converged +Maximum Force: 0.006318 0.002850 No +RMS Force: 0.003787 0.001900 No +Maximum Displacement: 0.001267 0.003150 Yes +RMS Displacement: 0.000762 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 159 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9067 -0.5186 0.4575 +1 C 1.3974 0.1388 -0.0275 +2 C -1.2641 0.9494 0.7573 +3 C 2.0582 -0.4079 1.2293 +4 C 2.3565 0.3742 -1.1801 +5 N 0.2632 -0.7068 -0.4060 +6 N -2.0880 -1.1136 -0.1765 +7 O -1.8161 1.5541 -0.3919 +8 H -2.4855 0.9193 -0.6893 +9 H -0.0006 -0.4969 -1.3631 +10 H -0.7087 -1.0283 1.4045 +11 H 1.0371 1.1391 0.2111 +12 H -2.4421 -1.9002 0.3468 +13 H -1.8676 -1.4501 -1.1044 +14 H -0.4025 1.5481 1.0423 +15 H -1.9538 0.9801 1.6076 +16 H 2.8596 0.2560 1.5542 +17 H 1.7989 0.6804 -2.0685 +18 H 2.4641 -1.4075 1.0659 +19 H 1.3371 -0.4704 2.0471 +20 H 3.0048 1.2094 -0.9098 +21 H 2.9786 -0.4852 -1.4280 + + +Energy: -383.642885 Convergence criteria Is converged +Maximum Force: 0.006300 0.002850 No +RMS Force: 0.003765 0.001900 No +Maximum Displacement: 0.001264 0.003150 Yes +RMS Displacement: 0.000757 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 160 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9069 -0.5185 0.4575 +1 C 1.3976 0.1394 -0.0274 +2 C -1.2647 0.9493 0.7574 +3 C 2.0584 -0.4077 1.2292 +4 C 2.3567 0.3739 -1.1802 +5 N 0.2632 -0.7060 -0.4059 +6 N -2.0879 -1.1139 -0.1766 +7 O -1.8162 1.5543 -0.3918 +8 H -2.4858 0.9198 -0.6896 +9 H -0.0008 -0.4956 -1.3629 +10 H -0.7087 -1.0280 1.4046 +11 H 1.0377 1.1399 0.2113 +12 H -2.4420 -1.9004 0.3470 +13 H -1.8672 -1.4507 -1.1043 +14 H -0.4033 1.5477 1.0431 +15 H -1.9550 0.9794 1.6073 +16 H 2.8601 0.2559 1.5542 +17 H 1.7992 0.6801 -2.0687 +18 H 2.4642 -1.4074 1.0654 +19 H 1.3374 -0.4704 2.0472 +20 H 3.0057 1.2088 -0.9104 +21 H 2.9782 -0.4861 -1.4279 + + +Energy: -383.642947 Convergence criteria Is converged +Maximum Force: 0.006283 0.002850 No +RMS Force: 0.003743 0.001900 No +Maximum Displacement: 0.001260 0.003150 Yes +RMS Displacement: 0.000753 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 161 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9070 -0.5184 0.4576 +1 C 1.3977 0.1399 -0.0273 +2 C -1.2654 0.9491 0.7576 +3 C 2.0587 -0.4076 1.2291 +4 C 2.3569 0.3736 -1.1802 +5 N 0.2631 -0.7053 -0.4058 +6 N -2.0878 -1.1142 -0.1766 +7 O -1.8164 1.5544 -0.3918 +8 H -2.4861 0.9203 -0.6900 +9 H -0.0010 -0.4944 -1.3627 +10 H -0.7088 -1.0277 1.4048 +11 H 1.0384 1.1407 0.2114 +12 H -2.4420 -1.9005 0.3471 +13 H -1.8668 -1.4513 -1.1042 +14 H -0.4040 1.5473 1.0438 +15 H -1.9563 0.9787 1.6069 +16 H 2.8605 0.2557 1.5542 +17 H 1.7996 0.6798 -2.0689 +18 H 2.4642 -1.4072 1.0649 +19 H 1.3378 -0.4704 2.0472 +20 H 3.0066 1.2081 -0.9109 +21 H 2.9778 -0.4869 -1.4277 + + +Energy: -383.643008 Convergence criteria Is converged +Maximum Force: 0.006265 0.002850 No +RMS Force: 0.003722 0.001900 No +Maximum Displacement: 0.001257 0.003150 Yes +RMS Displacement: 0.000749 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 162 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9072 -0.5183 0.4577 +1 C 1.3979 0.1404 -0.0272 +2 C -1.2661 0.9489 0.7577 +3 C 2.0589 -0.4075 1.2290 +4 C 2.3571 0.3733 -1.1803 +5 N 0.2631 -0.7046 -0.4058 +6 N -2.0876 -1.1144 -0.1767 +7 O -1.8165 1.5545 -0.3917 +8 H -2.4864 0.9208 -0.6903 +9 H -0.0012 -0.4931 -1.3625 +10 H -0.7088 -1.0274 1.4049 +11 H 1.0390 1.1414 0.2115 +12 H -2.4419 -1.9006 0.3472 +13 H -1.8664 -1.4519 -1.1041 +14 H -0.4047 1.5469 1.0446 +15 H -1.9575 0.9781 1.6066 +16 H 2.8610 0.2556 1.5542 +17 H 1.8000 0.6795 -2.0691 +18 H 2.4643 -1.4071 1.0644 +19 H 1.3382 -0.4704 2.0472 +20 H 3.0074 1.2074 -0.9114 +21 H 2.9773 -0.4878 -1.4276 + + +Energy: -383.643069 Convergence criteria Is converged +Maximum Force: 0.006248 0.002850 No +RMS Force: 0.003701 0.001900 No +Maximum Displacement: 0.001253 0.003150 Yes +RMS Displacement: 0.000744 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 163 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9074 -0.5181 0.4577 +1 C 1.3981 0.1409 -0.0271 +2 C -1.2668 0.9487 0.7578 +3 C 2.0592 -0.4073 1.2290 +4 C 2.3573 0.3730 -1.1804 +5 N 0.2630 -0.7038 -0.4057 +6 N -2.0875 -1.1147 -0.1768 +7 O -1.8167 1.5547 -0.3917 +8 H -2.4867 0.9212 -0.6906 +9 H -0.0013 -0.4919 -1.3622 +10 H -0.7089 -1.0271 1.4050 +11 H 1.0396 1.1422 0.2116 +12 H -2.4419 -1.9008 0.3474 +13 H -1.8659 -1.4525 -1.1040 +14 H -0.4055 1.5465 1.0454 +15 H -1.9587 0.9775 1.6063 +16 H 2.8615 0.2554 1.5542 +17 H 1.8003 0.6792 -2.0693 +18 H 2.4643 -1.4070 1.0638 +19 H 1.3386 -0.4704 2.0472 +20 H 3.0083 1.2067 -0.9119 +21 H 2.9769 -0.4886 -1.4274 + + +Energy: -383.643129 Convergence criteria Is converged +Maximum Force: 0.006231 0.002850 No +RMS Force: 0.003680 0.001900 No +Maximum Displacement: 0.001250 0.003150 Yes +RMS Displacement: 0.000740 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 164 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9075 -0.5180 0.4578 +1 C 1.3982 0.1414 -0.0270 +2 C -1.2674 0.9486 0.7580 +3 C 2.0594 -0.4072 1.2289 +4 C 2.3575 0.3727 -1.1805 +5 N 0.2629 -0.7031 -0.4057 +6 N -2.0874 -1.1150 -0.1769 +7 O -1.8168 1.5548 -0.3917 +8 H -2.4870 0.9217 -0.6909 +9 H -0.0015 -0.4906 -1.3620 +10 H -0.7089 -1.0269 1.4052 +11 H 1.0402 1.1429 0.2118 +12 H -2.4418 -1.9009 0.3475 +13 H -1.8655 -1.4531 -1.1039 +14 H -0.4062 1.5461 1.0462 +15 H -1.9599 0.9768 1.6061 +16 H 2.8619 0.2553 1.5542 +17 H 1.8007 0.6789 -2.0694 +18 H 2.4644 -1.4069 1.0633 +19 H 1.3390 -0.4704 2.0473 +20 H 3.0092 1.2060 -0.9125 +21 H 2.9765 -0.4894 -1.4273 + + +Energy: -383.643189 Convergence criteria Is converged +Maximum Force: 0.006213 0.002850 No +RMS Force: 0.003660 0.001900 No +Maximum Displacement: 0.001246 0.003150 Yes +RMS Displacement: 0.000736 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 165 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9076 -0.5179 0.4578 +1 C 1.3983 0.1419 -0.0269 +2 C -1.2681 0.9484 0.7581 +3 C 2.0597 -0.4070 1.2288 +4 C 2.3577 0.3724 -1.1806 +5 N 0.2629 -0.7023 -0.4056 +6 N -2.0873 -1.1153 -0.1769 +7 O -1.8170 1.5550 -0.3916 +8 H -2.4873 0.9221 -0.6912 +9 H -0.0017 -0.4894 -1.3618 +10 H -0.7089 -1.0266 1.4053 +11 H 1.0409 1.1437 0.2119 +12 H -2.4418 -1.9010 0.3476 +13 H -1.8651 -1.4537 -1.1037 +14 H -0.4069 1.5457 1.0469 +15 H -1.9611 0.9762 1.6058 +16 H 2.8624 0.2551 1.5542 +17 H 1.8010 0.6786 -2.0696 +18 H 2.4644 -1.4067 1.0628 +19 H 1.3394 -0.4704 2.0473 +20 H 3.0100 1.2053 -0.9130 +21 H 2.9760 -0.4903 -1.4271 + + +Energy: -383.643247 Convergence criteria Is converged +Maximum Force: 0.006196 0.002850 No +RMS Force: 0.003640 0.001900 No +Maximum Displacement: 0.001243 0.003150 Yes +RMS Displacement: 0.000732 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 166 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9078 -0.5178 0.4579 +1 C 1.3985 0.1424 -0.0268 +2 C -1.2687 0.9482 0.7582 +3 C 2.0599 -0.4069 1.2287 +4 C 2.3579 0.3721 -1.1807 +5 N 0.2628 -0.7016 -0.4056 +6 N -2.0872 -1.1156 -0.1770 +7 O -1.8171 1.5551 -0.3916 +8 H -2.4875 0.9226 -0.6916 +9 H -0.0019 -0.4881 -1.3616 +10 H -0.7089 -1.0263 1.4054 +11 H 1.0415 1.1444 0.2120 +12 H -2.4417 -1.9012 0.3478 +13 H -1.8647 -1.4543 -1.1036 +14 H -0.4077 1.5454 1.0477 +15 H -1.9623 0.9756 1.6055 +16 H 2.8628 0.2550 1.5542 +17 H 1.8014 0.6783 -2.0698 +18 H 2.4645 -1.4066 1.0623 +19 H 1.3398 -0.4705 2.0473 +20 H 3.0109 1.2047 -0.9135 +21 H 2.9756 -0.4911 -1.4269 + + +Energy: -383.643305 Convergence criteria Is converged +Maximum Force: 0.006179 0.002850 No +RMS Force: 0.003620 0.001900 No +Maximum Displacement: 0.001239 0.003150 Yes +RMS Displacement: 0.000728 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 167 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9079 -0.5177 0.4580 +1 C 1.3986 0.1429 -0.0267 +2 C -1.2694 0.9481 0.7584 +3 C 2.0601 -0.4068 1.2286 +4 C 2.3581 0.3718 -1.1807 +5 N 0.2628 -0.7009 -0.4055 +6 N -2.0871 -1.1159 -0.1771 +7 O -1.8173 1.5552 -0.3915 +8 H -2.4878 0.9230 -0.6919 +9 H -0.0020 -0.4869 -1.3614 +10 H -0.7090 -1.0261 1.4055 +11 H 1.0420 1.1451 0.2121 +12 H -2.4416 -1.9013 0.3479 +13 H -1.8643 -1.4549 -1.1035 +14 H -0.4084 1.5450 1.0485 +15 H -1.9635 0.9750 1.6052 +16 H 2.8633 0.2548 1.5542 +17 H 1.8017 0.6780 -2.0700 +18 H 2.4645 -1.4065 1.0618 +19 H 1.3401 -0.4705 2.0473 +20 H 3.0117 1.2040 -0.9140 +21 H 2.9752 -0.4919 -1.4268 + + +Energy: -383.643363 Convergence criteria Is converged +Maximum Force: 0.006162 0.002850 No +RMS Force: 0.003601 0.001900 No +Maximum Displacement: 0.001236 0.003150 Yes +RMS Displacement: 0.000724 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 168 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9081 -0.5176 0.4580 +1 C 1.3988 0.1434 -0.0266 +2 C -1.2700 0.9479 0.7585 +3 C 2.0603 -0.4066 1.2285 +4 C 2.3583 0.3715 -1.1808 +5 N 0.2627 -0.7002 -0.4055 +6 N -2.0870 -1.1162 -0.1772 +7 O -1.8174 1.5554 -0.3915 +8 H -2.4881 0.9235 -0.6922 +9 H -0.0022 -0.4857 -1.3612 +10 H -0.7090 -1.0258 1.4056 +11 H 1.0426 1.1458 0.2123 +12 H -2.4416 -1.9015 0.3480 +13 H -1.8639 -1.4555 -1.1034 +14 H -0.4091 1.5447 1.0492 +15 H -1.9647 0.9744 1.6049 +16 H 2.8637 0.2547 1.5542 +17 H 1.8021 0.6777 -2.0702 +18 H 2.4646 -1.4063 1.0614 +19 H 1.3405 -0.4705 2.0473 +20 H 3.0126 1.2033 -0.9145 +21 H 2.9747 -0.4928 -1.4266 + + +Energy: -383.643420 Convergence criteria Is converged +Maximum Force: 0.006145 0.002850 No +RMS Force: 0.003582 0.001900 No +Maximum Displacement: 0.001232 0.003150 Yes +RMS Displacement: 0.000720 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 169 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9082 -0.5175 0.4581 +1 C 1.3989 0.1439 -0.0265 +2 C -1.2707 0.9478 0.7587 +3 C 2.0606 -0.4065 1.2285 +4 C 2.3585 0.3712 -1.1809 +5 N 0.2626 -0.6995 -0.4054 +6 N -2.0869 -1.1165 -0.1772 +7 O -1.8175 1.5555 -0.3914 +8 H -2.4883 0.9239 -0.6925 +9 H -0.0024 -0.4844 -1.3610 +10 H -0.7090 -1.0256 1.4057 +11 H 1.0432 1.1465 0.2124 +12 H -2.4415 -1.9016 0.3481 +13 H -1.8634 -1.4562 -1.1033 +14 H -0.4098 1.5444 1.0500 +15 H -1.9659 0.9738 1.6046 +16 H 2.8641 0.2545 1.5542 +17 H 1.8024 0.6774 -2.0703 +18 H 2.4646 -1.4062 1.0609 +19 H 1.3409 -0.4705 2.0474 +20 H 3.0134 1.2026 -0.9150 +21 H 2.9743 -0.4936 -1.4265 + + +Energy: -383.643476 Convergence criteria Is converged +Maximum Force: 0.006129 0.002850 No +RMS Force: 0.003563 0.001900 No +Maximum Displacement: 0.001229 0.003150 Yes +RMS Displacement: 0.000716 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 170 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9083 -0.5174 0.4581 +1 C 1.3990 0.1444 -0.0264 +2 C -1.2713 0.9476 0.7588 +3 C 2.0608 -0.4064 1.2284 +4 C 2.3586 0.3709 -1.1810 +5 N 0.2626 -0.6987 -0.4054 +6 N -2.0867 -1.1168 -0.1773 +7 O -1.8177 1.5557 -0.3914 +8 H -2.4886 0.9244 -0.6928 +9 H -0.0026 -0.4832 -1.3609 +10 H -0.7090 -1.0254 1.4058 +11 H 1.0438 1.1472 0.2125 +12 H -2.4415 -1.9017 0.3483 +13 H -1.8630 -1.4568 -1.1031 +14 H -0.4106 1.5441 1.0508 +15 H -1.9671 0.9732 1.6043 +16 H 2.8646 0.2544 1.5541 +17 H 1.8028 0.6771 -2.0705 +18 H 2.4646 -1.4061 1.0604 +19 H 1.3413 -0.4705 2.0474 +20 H 3.0143 1.2019 -0.9155 +21 H 2.9738 -0.4944 -1.4263 + + +Energy: -383.643532 Convergence criteria Is converged +Maximum Force: 0.006112 0.002850 No +RMS Force: 0.003545 0.001900 No +Maximum Displacement: 0.001226 0.003150 Yes +RMS Displacement: 0.000713 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 171 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9085 -0.5173 0.4582 +1 C 1.3992 0.1449 -0.0263 +2 C -1.2719 0.9475 0.7590 +3 C 2.0610 -0.4062 1.2283 +4 C 2.3588 0.3706 -1.1810 +5 N 0.2625 -0.6980 -0.4053 +6 N -2.0866 -1.1170 -0.1774 +7 O -1.8178 1.5558 -0.3914 +8 H -2.4888 0.9248 -0.6931 +9 H -0.0027 -0.4820 -1.3607 +10 H -0.7090 -1.0251 1.4059 +11 H 1.0443 1.1479 0.2127 +12 H -2.4414 -1.9019 0.3484 +13 H -1.8626 -1.4574 -1.1030 +14 H -0.4113 1.5437 1.0515 +15 H -1.9682 0.9726 1.6040 +16 H 2.8650 0.2543 1.5541 +17 H 1.8031 0.6768 -2.0707 +18 H 2.4647 -1.4060 1.0599 +19 H 1.3416 -0.4705 2.0474 +20 H 3.0151 1.2013 -0.9160 +21 H 2.9734 -0.4952 -1.4261 + + +Energy: -383.643587 Convergence criteria Is converged +Maximum Force: 0.006095 0.002850 No +RMS Force: 0.003527 0.001900 No +Maximum Displacement: 0.001222 0.003150 Yes +RMS Displacement: 0.000709 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 172 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9086 -0.5171 0.4582 +1 C 1.3993 0.1454 -0.0262 +2 C -1.2726 0.9473 0.7591 +3 C 2.0612 -0.4061 1.2282 +4 C 2.3590 0.3703 -1.1811 +5 N 0.2625 -0.6973 -0.4053 +6 N -2.0865 -1.1173 -0.1775 +7 O -1.8179 1.5559 -0.3913 +8 H -2.4891 0.9252 -0.6934 +9 H -0.0029 -0.4808 -1.3605 +10 H -0.7090 -1.0249 1.4060 +11 H 1.0449 1.1486 0.2128 +12 H -2.4413 -1.9020 0.3485 +13 H -1.8622 -1.4580 -1.1029 +14 H -0.4120 1.5434 1.0523 +15 H -1.9694 0.9720 1.6038 +16 H 2.8654 0.2541 1.5541 +17 H 1.8035 0.6765 -2.0709 +18 H 2.4647 -1.4058 1.0594 +19 H 1.3420 -0.4705 2.0474 +20 H 3.0159 1.2006 -0.9164 +21 H 2.9729 -0.4960 -1.4259 + + +Energy: -383.643642 Convergence criteria Is converged +Maximum Force: 0.006079 0.002850 No +RMS Force: 0.003509 0.001900 No +Maximum Displacement: 0.001219 0.003150 Yes +RMS Displacement: 0.000705 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 173 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9087 -0.5170 0.4583 +1 C 1.3994 0.1459 -0.0261 +2 C -1.2732 0.9472 0.7592 +3 C 2.0615 -0.4060 1.2281 +4 C 2.3592 0.3701 -1.1812 +5 N 0.2624 -0.6966 -0.4053 +6 N -2.0864 -1.1176 -0.1776 +7 O -1.8181 1.5561 -0.3913 +8 H -2.4893 0.9257 -0.6937 +9 H -0.0031 -0.4796 -1.3603 +10 H -0.7090 -1.0247 1.4061 +11 H 1.0454 1.1493 0.2129 +12 H -2.4413 -1.9021 0.3486 +13 H -1.8617 -1.4586 -1.1028 +14 H -0.4128 1.5432 1.0530 +15 H -1.9705 0.9715 1.6035 +16 H 2.8659 0.2540 1.5540 +17 H 1.8038 0.6763 -2.0710 +18 H 2.4647 -1.4057 1.0589 +19 H 1.3424 -0.4705 2.0475 +20 H 3.0167 1.1999 -0.9169 +21 H 2.9725 -0.4969 -1.4258 + + +Energy: -383.643696 Convergence criteria Is converged +Maximum Force: 0.006062 0.002850 No +RMS Force: 0.003491 0.001900 No +Maximum Displacement: 0.001216 0.003150 Yes +RMS Displacement: 0.000702 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 174 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9088 -0.5169 0.4583 +1 C 1.3996 0.1464 -0.0260 +2 C -1.2738 0.9470 0.7594 +3 C 2.0617 -0.4058 1.2280 +4 C 2.3593 0.3698 -1.1812 +5 N 0.2623 -0.6959 -0.4052 +6 N -2.0862 -1.1179 -0.1776 +7 O -1.8182 1.5562 -0.3912 +8 H -2.4895 0.9261 -0.6940 +9 H -0.0033 -0.4784 -1.3601 +10 H -0.7090 -1.0245 1.4062 +11 H 1.0460 1.1500 0.2130 +12 H -2.4412 -1.9022 0.3488 +13 H -1.8613 -1.4592 -1.1027 +14 H -0.4135 1.5429 1.0538 +15 H -1.9717 0.9709 1.6032 +16 H 2.8663 0.2538 1.5540 +17 H 1.8041 0.6760 -2.0712 +18 H 2.4648 -1.4056 1.0584 +19 H 1.3427 -0.4705 2.0475 +20 H 3.0175 1.1992 -0.9174 +21 H 2.9720 -0.4977 -1.4256 + + +Energy: -383.643749 Convergence criteria Is converged +Maximum Force: 0.006046 0.002850 No +RMS Force: 0.003474 0.001900 No +Maximum Displacement: 0.001212 0.003150 Yes +RMS Displacement: 0.000698 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 175 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9089 -0.5168 0.4584 +1 C 1.3997 0.1468 -0.0259 +2 C -1.2744 0.9469 0.7595 +3 C 2.0619 -0.4057 1.2279 +4 C 2.3595 0.3695 -1.1813 +5 N 0.2623 -0.6952 -0.4052 +6 N -2.0861 -1.1182 -0.1777 +7 O -1.8183 1.5563 -0.3912 +8 H -2.4898 0.9265 -0.6943 +9 H -0.0034 -0.4771 -1.3599 +10 H -0.7089 -1.0243 1.4063 +11 H 1.0465 1.1506 0.2132 +12 H -2.4411 -1.9024 0.3489 +13 H -1.8609 -1.4598 -1.1026 +14 H -0.4142 1.5426 1.0546 +15 H -1.9728 0.9703 1.6029 +16 H 2.8667 0.2537 1.5540 +17 H 1.8045 0.6757 -2.0714 +18 H 2.4648 -1.4055 1.0579 +19 H 1.3431 -0.4705 2.0475 +20 H 3.0184 1.1986 -0.9179 +21 H 2.9716 -0.4985 -1.4254 + + +Energy: -383.643802 Convergence criteria Is converged +Maximum Force: 0.006030 0.002850 No +RMS Force: 0.003457 0.001900 No +Maximum Displacement: 0.001209 0.003150 Yes +RMS Displacement: 0.000695 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 176 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9091 -0.5167 0.4584 +1 C 1.3998 0.1473 -0.0258 +2 C -1.2750 0.9468 0.7597 +3 C 2.0621 -0.4056 1.2278 +4 C 2.3597 0.3692 -1.1814 +5 N 0.2622 -0.6945 -0.4052 +6 N -2.0860 -1.1184 -0.1778 +7 O -1.8184 1.5565 -0.3911 +8 H -2.4900 0.9269 -0.6946 +9 H -0.0036 -0.4759 -1.3598 +10 H -0.7089 -1.0241 1.4064 +11 H 1.0470 1.1513 0.2133 +12 H -2.4411 -1.9025 0.3490 +13 H -1.8604 -1.4605 -1.1024 +14 H -0.4149 1.5423 1.0553 +15 H -1.9740 0.9698 1.6027 +16 H 2.8671 0.2536 1.5539 +17 H 1.8048 0.6754 -2.0715 +18 H 2.4648 -1.4054 1.0575 +19 H 1.3434 -0.4705 2.0476 +20 H 3.0192 1.1979 -0.9183 +21 H 2.9711 -0.4993 -1.4253 + + +Energy: -383.643855 Convergence criteria Is converged +Maximum Force: 0.006014 0.002850 No +RMS Force: 0.003440 0.001900 No +Maximum Displacement: 0.001206 0.003150 Yes +RMS Displacement: 0.000691 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 177 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9092 -0.5166 0.4585 +1 C 1.3999 0.1478 -0.0257 +2 C -1.2756 0.9466 0.7598 +3 C 2.0623 -0.4055 1.2278 +4 C 2.3598 0.3689 -1.1814 +5 N 0.2622 -0.6939 -0.4051 +6 N -2.0859 -1.1187 -0.1779 +7 O -1.8186 1.5566 -0.3911 +8 H -2.4902 0.9274 -0.6948 +9 H -0.0038 -0.4747 -1.3596 +10 H -0.7089 -1.0239 1.4065 +11 H 1.0476 1.1520 0.2134 +12 H -2.4410 -1.9026 0.3491 +13 H -1.8600 -1.4611 -1.1023 +14 H -0.4156 1.5421 1.0561 +15 H -1.9751 0.9692 1.6024 +16 H 2.8675 0.2534 1.5539 +17 H 1.8051 0.6751 -2.0717 +18 H 2.4649 -1.4052 1.0570 +19 H 1.3438 -0.4704 2.0476 +20 H 3.0200 1.1972 -0.9188 +21 H 2.9707 -0.5001 -1.4251 + + +Energy: -383.643907 Convergence criteria Is converged +Maximum Force: 0.005998 0.002850 No +RMS Force: 0.003424 0.001900 No +Maximum Displacement: 0.001203 0.003150 Yes +RMS Displacement: 0.000688 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 178 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9093 -0.5165 0.4585 +1 C 1.4001 0.1482 -0.0256 +2 C -1.2762 0.9465 0.7600 +3 C 2.0625 -0.4053 1.2277 +4 C 2.3600 0.3686 -1.1815 +5 N 0.2621 -0.6932 -0.4051 +6 N -2.0857 -1.1190 -0.1780 +7 O -1.8187 1.5567 -0.3910 +8 H -2.4904 0.9278 -0.6951 +9 H -0.0040 -0.4735 -1.3594 +10 H -0.7089 -1.0237 1.4065 +11 H 1.0481 1.1526 0.2135 +12 H -2.4409 -1.9027 0.3492 +13 H -1.8595 -1.4617 -1.1022 +14 H -0.4164 1.5418 1.0568 +15 H -1.9762 0.9687 1.6021 +16 H 2.8680 0.2533 1.5539 +17 H 1.8055 0.6749 -2.0718 +18 H 2.4649 -1.4051 1.0565 +19 H 1.3442 -0.4704 2.0476 +20 H 3.0208 1.1966 -0.9192 +21 H 2.9702 -0.5009 -1.4249 + + +Energy: -383.643958 Convergence criteria Is converged +Maximum Force: 0.005982 0.002850 No +RMS Force: 0.003407 0.001900 No +Maximum Displacement: 0.001200 0.003150 Yes +RMS Displacement: 0.000685 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 179 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9094 -0.5164 0.4586 +1 C 1.4002 0.1487 -0.0255 +2 C -1.2768 0.9464 0.7601 +3 C 2.0627 -0.4052 1.2276 +4 C 2.3602 0.3683 -1.1816 +5 N 0.2620 -0.6925 -0.4051 +6 N -2.0856 -1.1193 -0.1780 +7 O -1.8188 1.5569 -0.3910 +8 H -2.4907 0.9282 -0.6954 +9 H -0.0042 -0.4723 -1.3592 +10 H -0.7088 -1.0235 1.4066 +11 H 1.0486 1.1533 0.2136 +12 H -2.4409 -1.9028 0.3494 +13 H -1.8591 -1.4623 -1.1021 +14 H -0.4171 1.5416 1.0575 +15 H -1.9773 0.9682 1.6019 +16 H 2.8684 0.2532 1.5538 +17 H 1.8058 0.6746 -2.0720 +18 H 2.4649 -1.4050 1.0560 +19 H 1.3445 -0.4704 2.0476 +20 H 3.0216 1.1959 -0.9197 +21 H 2.9698 -0.5017 -1.4247 + + +Energy: -383.644009 Convergence criteria Is converged +Maximum Force: 0.005966 0.002850 No +RMS Force: 0.003391 0.001900 No +Maximum Displacement: 0.001196 0.003150 Yes +RMS Displacement: 0.000681 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 180 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9095 -0.5163 0.4586 +1 C 1.4003 0.1492 -0.0254 +2 C -1.2774 0.9462 0.7603 +3 C 2.0629 -0.4051 1.2275 +4 C 2.3603 0.3681 -1.1816 +5 N 0.2620 -0.6918 -0.4051 +6 N -2.0855 -1.1195 -0.1781 +7 O -1.8189 1.5570 -0.3909 +8 H -2.4909 0.9286 -0.6957 +9 H -0.0043 -0.4711 -1.3591 +10 H -0.7088 -1.0233 1.4067 +11 H 1.0491 1.1539 0.2138 +12 H -2.4408 -1.9030 0.3495 +13 H -1.8586 -1.4629 -1.1019 +14 H -0.4178 1.5413 1.0583 +15 H -1.9784 0.9676 1.6016 +16 H 2.8688 0.2530 1.5538 +17 H 1.8061 0.6743 -2.0722 +18 H 2.4649 -1.4049 1.0556 +19 H 1.3449 -0.4704 2.0477 +20 H 3.0223 1.1952 -0.9201 +21 H 2.9693 -0.5025 -1.4245 + + +Energy: -383.644059 Convergence criteria Is converged +Maximum Force: 0.005950 0.002850 No +RMS Force: 0.003375 0.001900 No +Maximum Displacement: 0.001193 0.003150 Yes +RMS Displacement: 0.000678 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 181 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9096 -0.5162 0.4587 +1 C 1.4004 0.1496 -0.0253 +2 C -1.2780 0.9461 0.7604 +3 C 2.0631 -0.4049 1.2274 +4 C 2.3605 0.3678 -1.1817 +5 N 0.2619 -0.6912 -0.4051 +6 N -2.0854 -1.1198 -0.1782 +7 O -1.8190 1.5571 -0.3909 +8 H -2.4911 0.9290 -0.6960 +9 H -0.0045 -0.4700 -1.3589 +10 H -0.7088 -1.0231 1.4067 +11 H 1.0496 1.1545 0.2139 +12 H -2.4407 -1.9031 0.3496 +13 H -1.8582 -1.4635 -1.1018 +14 H -0.4185 1.5411 1.0590 +15 H -1.9795 0.9671 1.6013 +16 H 2.8692 0.2529 1.5537 +17 H 1.8064 0.6740 -2.0723 +18 H 2.4650 -1.4048 1.0551 +19 H 1.3452 -0.4704 2.0477 +20 H 3.0231 1.1946 -0.9206 +21 H 2.9689 -0.5033 -1.4244 + + +Energy: -383.644109 Convergence criteria Is converged +Maximum Force: 0.005934 0.002850 No +RMS Force: 0.003359 0.001900 No +Maximum Displacement: 0.001190 0.003150 Yes +RMS Displacement: 0.000675 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 182 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9097 -0.5161 0.4587 +1 C 1.4005 0.1501 -0.0252 +2 C -1.2786 0.9460 0.7606 +3 C 2.0633 -0.4048 1.2273 +4 C 2.3606 0.3675 -1.1817 +5 N 0.2618 -0.6905 -0.4051 +6 N -2.0852 -1.1201 -0.1783 +7 O -1.8191 1.5573 -0.3908 +8 H -2.4913 0.9294 -0.6963 +9 H -0.0047 -0.4688 -1.3587 +10 H -0.7087 -1.0229 1.4068 +11 H 1.0501 1.1552 0.2140 +12 H -2.4407 -1.9032 0.3497 +13 H -1.8577 -1.4641 -1.1017 +14 H -0.4192 1.5409 1.0598 +15 H -1.9806 0.9666 1.6011 +16 H 2.8696 0.2528 1.5537 +17 H 1.8067 0.6738 -2.0725 +18 H 2.4650 -1.4046 1.0546 +19 H 1.3456 -0.4704 2.0477 +20 H 3.0239 1.1939 -0.9210 +21 H 2.9684 -0.5040 -1.4242 + + +Energy: -383.644159 Convergence criteria Is converged +Maximum Force: 0.005918 0.002850 No +RMS Force: 0.003344 0.001900 No +Maximum Displacement: 0.001187 0.003150 Yes +RMS Displacement: 0.000672 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 183 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9098 -0.5160 0.4588 +1 C 1.4006 0.1505 -0.0251 +2 C -1.2792 0.9458 0.7607 +3 C 2.0635 -0.4047 1.2272 +4 C 2.3608 0.3672 -1.1818 +5 N 0.2618 -0.6898 -0.4050 +6 N -2.0851 -1.1203 -0.1784 +7 O -1.8193 1.5574 -0.3908 +8 H -2.4915 0.9298 -0.6965 +9 H -0.0049 -0.4676 -1.3586 +10 H -0.7087 -1.0228 1.4069 +11 H 1.0505 1.1558 0.2141 +12 H -2.4406 -1.9033 0.3498 +13 H -1.8573 -1.4648 -1.1016 +14 H -0.4199 1.5407 1.0605 +15 H -1.9817 0.9660 1.6008 +16 H 2.8700 0.2526 1.5536 +17 H 1.8071 0.6735 -2.0726 +18 H 2.4650 -1.4045 1.0542 +19 H 1.3459 -0.4704 2.0478 +20 H 3.0247 1.1932 -0.9215 +21 H 2.9679 -0.5048 -1.4240 + + +Energy: -383.644208 Convergence criteria Is converged +Maximum Force: 0.005903 0.002850 No +RMS Force: 0.003329 0.001900 No +Maximum Displacement: 0.001184 0.003150 Yes +RMS Displacement: 0.000669 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 184 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9099 -0.5159 0.4588 +1 C 1.4007 0.1510 -0.0250 +2 C -1.2798 0.9457 0.7608 +3 C 2.0637 -0.4046 1.2271 +4 C 2.3609 0.3669 -1.1819 +5 N 0.2617 -0.6892 -0.4050 +6 N -2.0850 -1.1206 -0.1785 +7 O -1.8194 1.5575 -0.3907 +8 H -2.4917 0.9302 -0.6968 +9 H -0.0050 -0.4664 -1.3584 +10 H -0.7086 -1.0226 1.4069 +11 H 1.0510 1.1564 0.2143 +12 H -2.4405 -1.9034 0.3499 +13 H -1.8568 -1.4654 -1.1014 +14 H -0.4207 1.5404 1.0612 +15 H -1.9828 0.9655 1.6006 +16 H 2.8704 0.2525 1.5536 +17 H 1.8074 0.6732 -2.0728 +18 H 2.4650 -1.4044 1.0537 +19 H 1.3463 -0.4704 2.0478 +20 H 3.0255 1.1926 -0.9219 +21 H 2.9675 -0.5056 -1.4238 + + +Energy: -383.644257 Convergence criteria Is converged +Maximum Force: 0.005887 0.002850 No +RMS Force: 0.003313 0.001900 No +Maximum Displacement: 0.001181 0.003150 Yes +RMS Displacement: 0.000666 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 185 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9100 -0.5158 0.4588 +1 C 1.4008 0.1514 -0.0250 +2 C -1.2803 0.9456 0.7610 +3 C 2.0639 -0.4045 1.2271 +4 C 2.3611 0.3667 -1.1819 +5 N 0.2617 -0.6885 -0.4050 +6 N -2.0848 -1.1209 -0.1785 +7 O -1.8195 1.5577 -0.3907 +8 H -2.4919 0.9306 -0.6971 +9 H -0.0052 -0.4652 -1.3582 +10 H -0.7086 -1.0224 1.4070 +11 H 1.0515 1.1570 0.2144 +12 H -2.4404 -1.9035 0.3501 +13 H -1.8564 -1.4660 -1.1013 +14 H -0.4214 1.5402 1.0620 +15 H -1.9838 0.9650 1.6003 +16 H 2.8707 0.2524 1.5535 +17 H 1.8077 0.6730 -2.0729 +18 H 2.4651 -1.4043 1.0533 +19 H 1.3466 -0.4704 2.0478 +20 H 3.0262 1.1919 -0.9223 +21 H 2.9670 -0.5064 -1.4236 + + +Energy: -383.644305 Convergence criteria Is converged +Maximum Force: 0.005872 0.002850 No +RMS Force: 0.003299 0.001900 No +Maximum Displacement: 0.001177 0.003150 Yes +RMS Displacement: 0.000663 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 186 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9101 -0.5157 0.4589 +1 C 1.4009 0.1519 -0.0249 +2 C -1.2809 0.9455 0.7611 +3 C 2.0641 -0.4043 1.2270 +4 C 2.3612 0.3664 -1.1820 +5 N 0.2616 -0.6878 -0.4050 +6 N -2.0847 -1.1211 -0.1786 +7 O -1.8196 1.5578 -0.3906 +8 H -2.4921 0.9310 -0.6974 +9 H -0.0054 -0.4641 -1.3581 +10 H -0.7085 -1.0222 1.4070 +11 H 1.0520 1.1577 0.2145 +12 H -2.4404 -1.9036 0.3502 +13 H -1.8559 -1.4666 -1.1012 +14 H -0.4221 1.5400 1.0627 +15 H -1.9849 0.9645 1.6000 +16 H 2.8711 0.2523 1.5534 +17 H 1.8080 0.6727 -2.0731 +18 H 2.4651 -1.4042 1.0528 +19 H 1.3470 -0.4704 2.0479 +20 H 3.0270 1.1913 -0.9228 +21 H 2.9665 -0.5072 -1.4234 + + +Energy: -383.644353 Convergence criteria Is converged +Maximum Force: 0.005856 0.002850 No +RMS Force: 0.003284 0.001900 No +Maximum Displacement: 0.001174 0.003150 Yes +RMS Displacement: 0.000660 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 187 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9102 -0.5156 0.4589 +1 C 1.4010 0.1523 -0.0248 +2 C -1.2815 0.9454 0.7613 +3 C 2.0642 -0.4042 1.2269 +4 C 2.3614 0.3661 -1.1820 +5 N 0.2615 -0.6872 -0.4050 +6 N -2.0846 -1.1214 -0.1787 +7 O -1.8197 1.5579 -0.3906 +8 H -2.4922 0.9314 -0.6977 +9 H -0.0056 -0.4629 -1.3579 +10 H -0.7085 -1.0221 1.4071 +11 H 1.0524 1.1583 0.2146 +12 H -2.4403 -1.9037 0.3503 +13 H -1.8555 -1.4672 -1.1011 +14 H -0.4228 1.5398 1.0634 +15 H -1.9860 0.9640 1.5998 +16 H 2.8715 0.2521 1.5534 +17 H 1.8083 0.6724 -2.0732 +18 H 2.4651 -1.4041 1.0523 +19 H 1.3473 -0.4704 2.0479 +20 H 3.0278 1.1906 -0.9232 +21 H 2.9661 -0.5080 -1.4233 + + +Energy: -383.644400 Convergence criteria Is converged +Maximum Force: 0.005841 0.002850 No +RMS Force: 0.003269 0.001900 No +Maximum Displacement: 0.001171 0.003150 Yes +RMS Displacement: 0.000657 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 188 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9103 -0.5155 0.4590 +1 C 1.4011 0.1527 -0.0247 +2 C -1.2820 0.9452 0.7614 +3 C 2.0644 -0.4041 1.2268 +4 C 2.3615 0.3658 -1.1821 +5 N 0.2615 -0.6865 -0.4050 +6 N -2.0844 -1.1217 -0.1788 +7 O -1.8198 1.5581 -0.3905 +8 H -2.4924 0.9318 -0.6979 +9 H -0.0058 -0.4617 -1.3578 +10 H -0.7084 -1.0219 1.4071 +11 H 1.0529 1.1589 0.2147 +12 H -2.4402 -1.9038 0.3504 +13 H -1.8550 -1.4678 -1.1009 +14 H -0.4235 1.5396 1.0641 +15 H -1.9870 0.9635 1.5995 +16 H 2.8719 0.2520 1.5533 +17 H 1.8086 0.6722 -2.0734 +18 H 2.4651 -1.4039 1.0519 +19 H 1.3476 -0.4704 2.0479 +20 H 3.0285 1.1900 -0.9236 +21 H 2.9656 -0.5087 -1.4231 + + +Energy: -383.644447 Convergence criteria Is converged +Maximum Force: 0.005826 0.002850 No +RMS Force: 0.003255 0.001900 No +Maximum Displacement: 0.001168 0.003150 Yes +RMS Displacement: 0.000654 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 189 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9104 -0.5154 0.4590 +1 C 1.4012 0.1532 -0.0246 +2 C -1.2826 0.9451 0.7616 +3 C 2.0646 -0.4040 1.2267 +4 C 2.3617 0.3656 -1.1821 +5 N 0.2614 -0.6859 -0.4050 +6 N -2.0843 -1.1219 -0.1789 +7 O -1.8199 1.5582 -0.3905 +8 H -2.4926 0.9322 -0.6982 +9 H -0.0059 -0.4605 -1.3576 +10 H -0.7084 -1.0218 1.4072 +11 H 1.0533 1.1595 0.2149 +12 H -2.4402 -1.9040 0.3505 +13 H -1.8545 -1.4685 -1.1008 +14 H -0.4242 1.5394 1.0648 +15 H -1.9881 0.9630 1.5993 +16 H 2.8723 0.2519 1.5532 +17 H 1.8089 0.6719 -2.0735 +18 H 2.4651 -1.4038 1.0514 +19 H 1.3480 -0.4704 2.0480 +20 H 3.0293 1.1893 -0.9240 +21 H 2.9651 -0.5095 -1.4229 + + +Energy: -383.644493 Convergence criteria Is converged +Maximum Force: 0.005811 0.002850 No +RMS Force: 0.003241 0.001900 No +Maximum Displacement: 0.001165 0.003150 Yes +RMS Displacement: 0.000651 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 190 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9105 -0.5153 0.4590 +1 C 1.4013 0.1536 -0.0245 +2 C -1.2832 0.9450 0.7617 +3 C 2.0648 -0.4039 1.2266 +4 C 2.3618 0.3653 -1.1822 +5 N 0.2613 -0.6852 -0.4050 +6 N -2.0841 -1.1222 -0.1790 +7 O -1.8200 1.5583 -0.3904 +8 H -2.4928 0.9325 -0.6985 +9 H -0.0061 -0.4594 -1.3575 +10 H -0.7083 -1.0216 1.4072 +11 H 1.0538 1.1601 0.2150 +12 H -2.4401 -1.9041 0.3506 +13 H -1.8541 -1.4691 -1.1007 +14 H -0.4249 1.5393 1.0656 +15 H -1.9891 0.9625 1.5990 +16 H 2.8726 0.2518 1.5532 +17 H 1.8092 0.6717 -2.0737 +18 H 2.4651 -1.4037 1.0510 +19 H 1.3483 -0.4704 2.0480 +20 H 3.0300 1.1886 -0.9244 +21 H 2.9647 -0.5103 -1.4227 + + +Energy: -383.644540 Convergence criteria Is converged +Maximum Force: 0.005795 0.002850 No +RMS Force: 0.003226 0.001900 No +Maximum Displacement: 0.001162 0.003150 Yes +RMS Displacement: 0.000648 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 191 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9106 -0.5152 0.4591 +1 C 1.4014 0.1540 -0.0245 +2 C -1.2837 0.9449 0.7619 +3 C 2.0650 -0.4037 1.2265 +4 C 2.3619 0.3650 -1.1822 +5 N 0.2613 -0.6846 -0.4050 +6 N -2.0840 -1.1224 -0.1791 +7 O -1.8201 1.5585 -0.3904 +8 H -2.4929 0.9329 -0.6987 +9 H -0.0063 -0.4582 -1.3573 +10 H -0.7082 -1.0215 1.4073 +11 H 1.0542 1.1606 0.2151 +12 H -2.4400 -1.9042 0.3507 +13 H -1.8536 -1.4697 -1.1006 +14 H -0.4256 1.5391 1.0663 +15 H -1.9901 0.9620 1.5988 +16 H 2.8730 0.2516 1.5531 +17 H 1.8095 0.6714 -2.0738 +18 H 2.4651 -1.4036 1.0505 +19 H 1.3487 -0.4704 2.0480 +20 H 3.0308 1.1880 -0.9248 +21 H 2.9642 -0.5110 -1.4225 + + +Energy: -383.644585 Convergence criteria Is converged +Maximum Force: 0.005780 0.002850 No +RMS Force: 0.003212 0.001900 No +Maximum Displacement: 0.001159 0.003150 Yes +RMS Displacement: 0.000645 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 192 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9107 -0.5151 0.4591 +1 C 1.4015 0.1545 -0.0244 +2 C -1.2843 0.9448 0.7620 +3 C 2.0651 -0.4036 1.2264 +4 C 2.3621 0.3648 -1.1823 +5 N 0.2612 -0.6840 -0.4050 +6 N -2.0839 -1.1227 -0.1792 +7 O -1.8202 1.5586 -0.3903 +8 H -2.4931 0.9333 -0.6990 +9 H -0.0065 -0.4571 -1.3572 +10 H -0.7081 -1.0213 1.4073 +11 H 1.0547 1.1612 0.2152 +12 H -2.4399 -1.9043 0.3508 +13 H -1.8531 -1.4703 -1.1004 +14 H -0.4263 1.5389 1.0670 +15 H -1.9912 0.9616 1.5985 +16 H 2.8734 0.2515 1.5530 +17 H 1.8098 0.6712 -2.0739 +18 H 2.4652 -1.4035 1.0501 +19 H 1.3490 -0.4703 2.0481 +20 H 3.0315 1.1873 -0.9252 +21 H 2.9637 -0.5118 -1.4223 + + +Energy: -383.644631 Convergence criteria Is converged +Maximum Force: 0.005765 0.002850 No +RMS Force: 0.003199 0.001900 No +Maximum Displacement: 0.001156 0.003150 Yes +RMS Displacement: 0.000642 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 193 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9108 -0.5150 0.4592 +1 C 1.4016 0.1549 -0.0243 +2 C -1.2848 0.9447 0.7622 +3 C 2.0653 -0.4035 1.2264 +4 C 2.3622 0.3645 -1.1823 +5 N 0.2612 -0.6833 -0.4050 +6 N -2.0837 -1.1229 -0.1793 +7 O -1.8203 1.5587 -0.3903 +8 H -2.4933 0.9337 -0.6993 +9 H -0.0067 -0.4559 -1.3570 +10 H -0.7081 -1.0212 1.4073 +11 H 1.0551 1.1618 0.2153 +12 H -2.4399 -1.9043 0.3510 +13 H -1.8527 -1.4709 -1.1003 +14 H -0.4270 1.5387 1.0677 +15 H -1.9922 0.9611 1.5983 +16 H 2.8738 0.2514 1.5530 +17 H 1.8101 0.6709 -2.0741 +18 H 2.4652 -1.4034 1.0497 +19 H 1.3493 -0.4703 2.0481 +20 H 3.0322 1.1867 -0.9256 +21 H 2.9632 -0.5125 -1.4221 + + +Energy: -383.644676 Convergence criteria Is converged +Maximum Force: 0.005751 0.002850 No +RMS Force: 0.003185 0.001900 No +Maximum Displacement: 0.001153 0.003150 Yes +RMS Displacement: 0.000640 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 194 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9109 -0.5149 0.4592 +1 C 1.4017 0.1553 -0.0242 +2 C -1.2853 0.9446 0.7623 +3 C 2.0655 -0.4034 1.2263 +4 C 2.3623 0.3642 -1.1824 +5 N 0.2611 -0.6827 -0.4050 +6 N -2.0836 -1.1232 -0.1793 +7 O -1.8204 1.5589 -0.3902 +8 H -2.4934 0.9340 -0.6995 +9 H -0.0068 -0.4548 -1.3569 +10 H -0.7080 -1.0210 1.4074 +11 H 1.0555 1.1624 0.2154 +12 H -2.4398 -1.9044 0.3511 +13 H -1.8522 -1.4715 -1.1002 +14 H -0.4277 1.5386 1.0684 +15 H -1.9932 0.9606 1.5981 +16 H 2.8741 0.2513 1.5529 +17 H 1.8104 0.6707 -2.0742 +18 H 2.4652 -1.4033 1.0492 +19 H 1.3497 -0.4703 2.0481 +20 H 3.0330 1.1860 -0.9260 +21 H 2.9628 -0.5133 -1.4219 + + +Energy: -383.644720 Convergence criteria Is converged +Maximum Force: 0.005736 0.002850 No +RMS Force: 0.003172 0.001900 No +Maximum Displacement: 0.001150 0.003150 Yes +RMS Displacement: 0.000637 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 195 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9110 -0.5148 0.4592 +1 C 1.4018 0.1557 -0.0241 +2 C -1.2859 0.9445 0.7625 +3 C 2.0657 -0.4033 1.2262 +4 C 2.3625 0.3640 -1.1824 +5 N 0.2610 -0.6821 -0.4051 +6 N -2.0834 -1.1234 -0.1794 +7 O -1.8205 1.5590 -0.3901 +8 H -2.4936 0.9344 -0.6998 +9 H -0.0070 -0.4536 -1.3567 +10 H -0.7079 -1.0209 1.4074 +11 H 1.0559 1.1630 0.2155 +12 H -2.4397 -1.9045 0.3512 +13 H -1.8517 -1.4722 -1.1000 +14 H -0.4284 1.5384 1.0691 +15 H -1.9942 0.9601 1.5978 +16 H 2.8745 0.2512 1.5528 +17 H 1.8107 0.6704 -2.0743 +18 H 2.4652 -1.4032 1.0488 +19 H 1.3500 -0.4703 2.0482 +20 H 3.0337 1.1854 -0.9264 +21 H 2.9623 -0.5141 -1.4218 + + +Energy: -383.644764 Convergence criteria Is converged +Maximum Force: 0.005721 0.002850 No +RMS Force: 0.003158 0.001900 No +Maximum Displacement: 0.001147 0.003150 Yes +RMS Displacement: 0.000634 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 196 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9110 -0.5147 0.4593 +1 C 1.4019 0.1561 -0.0241 +2 C -1.2864 0.9443 0.7626 +3 C 2.0658 -0.4032 1.2261 +4 C 2.3626 0.3637 -1.1825 +5 N 0.2610 -0.6814 -0.4051 +6 N -2.0833 -1.1237 -0.1795 +7 O -1.8206 1.5591 -0.3901 +8 H -2.4937 0.9348 -0.7001 +9 H -0.0072 -0.4525 -1.3566 +10 H -0.7078 -1.0207 1.4074 +11 H 1.0564 1.1635 0.2157 +12 H -2.4396 -1.9046 0.3513 +13 H -1.8512 -1.4728 -1.0999 +14 H -0.4291 1.5382 1.0698 +15 H -1.9952 0.9597 1.5976 +16 H 2.8748 0.2510 1.5527 +17 H 1.8110 0.6702 -2.0745 +18 H 2.4652 -1.4031 1.0483 +19 H 1.3503 -0.4703 2.0482 +20 H 3.0344 1.1847 -0.9268 +21 H 2.9618 -0.5148 -1.4216 + + +Energy: -383.644808 Convergence criteria Is converged +Maximum Force: 0.005706 0.002850 No +RMS Force: 0.003145 0.001900 No +Maximum Displacement: 0.001144 0.003150 Yes +RMS Displacement: 0.000632 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 197 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9111 -0.5146 0.4593 +1 C 1.4020 0.1566 -0.0240 +2 C -1.2870 0.9442 0.7627 +3 C 2.0660 -0.4031 1.2260 +4 C 2.3627 0.3634 -1.1825 +5 N 0.2609 -0.6808 -0.4051 +6 N -2.0832 -1.1239 -0.1796 +7 O -1.8206 1.5592 -0.3900 +8 H -2.4939 0.9351 -0.7003 +9 H -0.0074 -0.4513 -1.3564 +10 H -0.7078 -1.0206 1.4075 +11 H 1.0568 1.1641 0.2158 +12 H -2.4396 -1.9047 0.3514 +13 H -1.8507 -1.4734 -1.0998 +14 H -0.4298 1.5381 1.0705 +15 H -1.9962 0.9592 1.5973 +16 H 2.8752 0.2509 1.5526 +17 H 1.8113 0.6699 -2.0746 +18 H 2.4652 -1.4029 1.0479 +19 H 1.3506 -0.4703 2.0482 +20 H 3.0351 1.1841 -0.9272 +21 H 2.9614 -0.5156 -1.4214 + + +Energy: -383.644851 Convergence criteria Is converged +Maximum Force: 0.005692 0.002850 No +RMS Force: 0.003132 0.001900 No +Maximum Displacement: 0.001141 0.003150 Yes +RMS Displacement: 0.000629 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 198 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9112 -0.5145 0.4594 +1 C 1.4021 0.1570 -0.0239 +2 C -1.2875 0.9441 0.7629 +3 C 2.0661 -0.4029 1.2259 +4 C 2.3629 0.3632 -1.1826 +5 N 0.2608 -0.6802 -0.4051 +6 N -2.0830 -1.1242 -0.1797 +7 O -1.8207 1.5594 -0.3900 +8 H -2.4940 0.9355 -0.7006 +9 H -0.0076 -0.4502 -1.3563 +10 H -0.7077 -1.0205 1.4075 +11 H 1.0572 1.1647 0.2159 +12 H -2.4395 -1.9048 0.3515 +13 H -1.8503 -1.4740 -1.0996 +14 H -0.4304 1.5379 1.0712 +15 H -1.9972 0.9587 1.5971 +16 H 2.8755 0.2508 1.5526 +17 H 1.8115 0.6697 -2.0748 +18 H 2.4652 -1.4028 1.0475 +19 H 1.3510 -0.4703 2.0483 +20 H 3.0359 1.1835 -0.9275 +21 H 2.9609 -0.5163 -1.4212 + + +Energy: -383.644895 Convergence criteria Is converged +Maximum Force: 0.005677 0.002850 No +RMS Force: 0.003119 0.001900 No +Maximum Displacement: 0.001138 0.003150 Yes +RMS Displacement: 0.000626 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 199 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9113 -0.5144 0.4594 +1 C 1.4022 0.1574 -0.0238 +2 C -1.2880 0.9440 0.7630 +3 C 2.0663 -0.4028 1.2258 +4 C 2.3630 0.3629 -1.1826 +5 N 0.2608 -0.6796 -0.4051 +6 N -2.0829 -1.1244 -0.1798 +7 O -1.8208 1.5595 -0.3899 +8 H -2.4942 0.9358 -0.7008 +9 H -0.0077 -0.4491 -1.3562 +10 H -0.7076 -1.0203 1.4075 +11 H 1.0576 1.1652 0.2160 +12 H -2.4394 -1.9049 0.3516 +13 H -1.8498 -1.4746 -1.0995 +14 H -0.4311 1.5378 1.0719 +15 H -1.9982 0.9583 1.5969 +16 H 2.8759 0.2507 1.5525 +17 H 1.8118 0.6694 -2.0749 +18 H 2.4652 -1.4027 1.0470 +19 H 1.3513 -0.4703 2.0483 +20 H 3.0366 1.1828 -0.9279 +21 H 2.9604 -0.5170 -1.4210 + + +Energy: -383.644937 Convergence criteria Is converged +Maximum Force: 0.005662 0.002850 No +RMS Force: 0.003106 0.001900 No +Maximum Displacement: 0.001135 0.003150 Yes +RMS Displacement: 0.000624 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 200 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9114 -0.5143 0.4594 +1 C 1.4022 0.1578 -0.0238 +2 C -1.2885 0.9439 0.7632 +3 C 2.0665 -0.4027 1.2257 +4 C 2.3631 0.3627 -1.1826 +5 N 0.2607 -0.6790 -0.4051 +6 N -2.0827 -1.1247 -0.1799 +7 O -1.8209 1.5596 -0.3899 +8 H -2.4943 0.9362 -0.7011 +9 H -0.0079 -0.4479 -1.3560 +10 H -0.7075 -1.0202 1.4075 +11 H 1.0580 1.1658 0.2161 +12 H -2.4393 -1.9050 0.3517 +13 H -1.8493 -1.4752 -1.0994 +14 H -0.4318 1.5376 1.0726 +15 H -1.9992 0.9578 1.5966 +16 H 2.8762 0.2506 1.5524 +17 H 1.8121 0.6692 -2.0750 +18 H 2.4652 -1.4026 1.0466 +19 H 1.3516 -0.4702 2.0483 +20 H 3.0373 1.1822 -0.9283 +21 H 2.9599 -0.5178 -1.4208 + + +Energy: -383.644980 Convergence criteria Is converged +Maximum Force: 0.005648 0.002850 No +RMS Force: 0.003094 0.001900 No +Maximum Displacement: 0.001132 0.003150 Yes +RMS Displacement: 0.000621 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 201 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9114 -0.5143 0.4595 +1 C 1.4023 0.1582 -0.0237 +2 C -1.2891 0.9438 0.7633 +3 C 2.0666 -0.4026 1.2257 +4 C 2.3632 0.3624 -1.1827 +5 N 0.2606 -0.6784 -0.4052 +6 N -2.0826 -1.1249 -0.1800 +7 O -1.8210 1.5597 -0.3898 +8 H -2.4945 0.9365 -0.7013 +9 H -0.0081 -0.4468 -1.3559 +10 H -0.7074 -1.0201 1.4076 +11 H 1.0584 1.1663 0.2162 +12 H -2.4393 -1.9050 0.3518 +13 H -1.8488 -1.4758 -1.0992 +14 H -0.4325 1.5375 1.0733 +15 H -2.0002 0.9574 1.5964 +16 H 2.8766 0.2505 1.5523 +17 H 1.8124 0.6690 -2.0751 +18 H 2.4652 -1.4025 1.0462 +19 H 1.3519 -0.4702 2.0484 +20 H 3.0380 1.1815 -0.9287 +21 H 2.9595 -0.5185 -1.4206 + + +Energy: -383.645022 Convergence criteria Is converged +Maximum Force: 0.005634 0.002850 No +RMS Force: 0.003081 0.001900 No +Maximum Displacement: 0.001130 0.003150 Yes +RMS Displacement: 0.000619 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 202 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9115 -0.5142 0.4595 +1 C 1.4024 0.1586 -0.0236 +2 C -1.2896 0.9437 0.7635 +3 C 2.0668 -0.4025 1.2256 +4 C 2.3634 0.3621 -1.1827 +5 N 0.2606 -0.6777 -0.4052 +6 N -2.0824 -1.1252 -0.1801 +7 O -1.8211 1.5599 -0.3898 +8 H -2.4946 0.9369 -0.7016 +9 H -0.0083 -0.4457 -1.3557 +10 H -0.7073 -1.0200 1.4076 +11 H 1.0588 1.1669 0.2163 +12 H -2.4392 -1.9051 0.3520 +13 H -1.8483 -1.4765 -1.0991 +14 H -0.4332 1.5374 1.0740 +15 H -2.0011 0.9569 1.5962 +16 H 2.8769 0.2504 1.5522 +17 H 1.8127 0.6687 -2.0753 +18 H 2.4652 -1.4024 1.0458 +19 H 1.3522 -0.4702 2.0484 +20 H 3.0387 1.1809 -0.9290 +21 H 2.9590 -0.5193 -1.4204 + + +Energy: -383.645063 Convergence criteria Is converged +Maximum Force: 0.005619 0.002850 No +RMS Force: 0.003069 0.001900 No +Maximum Displacement: 0.001127 0.003150 Yes +RMS Displacement: 0.000616 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 203 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9116 -0.5141 0.4595 +1 C 1.4025 0.1590 -0.0235 +2 C -1.2901 0.9436 0.7636 +3 C 2.0669 -0.4024 1.2255 +4 C 2.3635 0.3619 -1.1828 +5 N 0.2605 -0.6771 -0.4052 +6 N -2.0823 -1.1254 -0.1802 +7 O -1.8212 1.5600 -0.3897 +8 H -2.4947 0.9372 -0.7019 +9 H -0.0085 -0.4445 -1.3556 +10 H -0.7072 -1.0198 1.4076 +11 H 1.0592 1.1674 0.2164 +12 H -2.4391 -1.9052 0.3521 +13 H -1.8478 -1.4771 -1.0990 +14 H -0.4338 1.5372 1.0747 +15 H -2.0021 0.9565 1.5959 +16 H 2.8773 0.2502 1.5521 +17 H 1.8129 0.6685 -2.0754 +18 H 2.4652 -1.4023 1.0454 +19 H 1.3525 -0.4702 2.0485 +20 H 3.0394 1.1803 -0.9294 +21 H 2.9585 -0.5200 -1.4202 + + +Energy: -383.645105 Convergence criteria Is converged +Maximum Force: 0.005605 0.002850 No +RMS Force: 0.003057 0.001900 No +Maximum Displacement: 0.001124 0.003150 Yes +RMS Displacement: 0.000614 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 204 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9117 -0.5140 0.4596 +1 C 1.4026 0.1594 -0.0235 +2 C -1.2906 0.9435 0.7638 +3 C 2.0671 -0.4023 1.2254 +4 C 2.3636 0.3616 -1.1828 +5 N 0.2604 -0.6765 -0.4052 +6 N -2.0821 -1.1256 -0.1803 +7 O -1.8212 1.5601 -0.3896 +8 H -2.4949 0.9376 -0.7021 +9 H -0.0086 -0.4434 -1.3555 +10 H -0.7071 -1.0197 1.4076 +11 H 1.0595 1.1679 0.2166 +12 H -2.4391 -1.9053 0.3522 +13 H -1.8474 -1.4777 -1.0988 +14 H -0.4345 1.5371 1.0754 +15 H -2.0031 0.9560 1.5957 +16 H 2.8776 0.2501 1.5520 +17 H 1.8132 0.6683 -2.0755 +18 H 2.4652 -1.4022 1.0449 +19 H 1.3529 -0.4702 2.0485 +20 H 3.0401 1.1796 -0.9298 +21 H 2.9580 -0.5207 -1.4200 + + +Energy: -383.645146 Convergence criteria Is converged +Maximum Force: 0.005591 0.002850 No +RMS Force: 0.003044 0.001900 No +Maximum Displacement: 0.001121 0.003150 Yes +RMS Displacement: 0.000611 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 205 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9117 -0.5139 0.4596 +1 C 1.4026 0.1598 -0.0234 +2 C -1.2911 0.9434 0.7639 +3 C 2.0672 -0.4022 1.2253 +4 C 2.3637 0.3614 -1.1829 +5 N 0.2604 -0.6759 -0.4052 +6 N -2.0820 -1.1259 -0.1804 +7 O -1.8213 1.5602 -0.3896 +8 H -2.4950 0.9379 -0.7024 +9 H -0.0088 -0.4423 -1.3553 +10 H -0.7070 -1.0196 1.4076 +11 H 1.0599 1.1685 0.2167 +12 H -2.4390 -1.9053 0.3523 +13 H -1.8469 -1.4783 -1.0987 +14 H -0.4352 1.5370 1.0761 +15 H -2.0040 0.9556 1.5955 +16 H 2.8780 0.2500 1.5519 +17 H 1.8135 0.6680 -2.0756 +18 H 2.4652 -1.4021 1.0445 +19 H 1.3532 -0.4702 2.0485 +20 H 3.0408 1.1790 -0.9301 +21 H 2.9576 -0.5214 -1.4199 + + +Energy: -383.645186 Convergence criteria Is converged +Maximum Force: 0.005577 0.002850 No +RMS Force: 0.003032 0.001900 No +Maximum Displacement: 0.001118 0.003150 Yes +RMS Displacement: 0.000609 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 206 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9118 -0.5138 0.4596 +1 C 1.4027 0.1602 -0.0233 +2 C -1.2916 0.9433 0.7641 +3 C 2.0674 -0.4021 1.2252 +4 C 2.3638 0.3611 -1.1829 +5 N 0.2603 -0.6753 -0.4053 +6 N -2.0818 -1.1261 -0.1804 +7 O -1.8214 1.5604 -0.3895 +8 H -2.4951 0.9382 -0.7026 +9 H -0.0090 -0.4412 -1.3552 +10 H -0.7069 -1.0195 1.4076 +11 H 1.0603 1.1690 0.2168 +12 H -2.4389 -1.9054 0.3524 +13 H -1.8464 -1.4789 -1.0986 +14 H -0.4359 1.5368 1.0767 +15 H -2.0050 0.9551 1.5952 +16 H 2.8783 0.2499 1.5518 +17 H 1.8138 0.6678 -2.0758 +18 H 2.4652 -1.4020 1.0441 +19 H 1.3535 -0.4702 2.0486 +20 H 3.0415 1.1783 -0.9305 +21 H 2.9571 -0.5222 -1.4197 + + +Energy: -383.645227 Convergence criteria Is converged +Maximum Force: 0.005562 0.002850 No +RMS Force: 0.003021 0.001900 No +Maximum Displacement: 0.001115 0.003150 Yes +RMS Displacement: 0.000606 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 207 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9119 -0.5137 0.4597 +1 C 1.4028 0.1606 -0.0233 +2 C -1.2921 0.9432 0.7642 +3 C 2.0675 -0.4020 1.2251 +4 C 2.3639 0.3609 -1.1829 +5 N 0.2602 -0.6747 -0.4053 +6 N -2.0817 -1.1263 -0.1805 +7 O -1.8215 1.5605 -0.3895 +8 H -2.4953 0.9386 -0.7029 +9 H -0.0092 -0.4401 -1.3551 +10 H -0.7068 -1.0194 1.4077 +11 H 1.0607 1.1695 0.2169 +12 H -2.4388 -1.9055 0.3525 +13 H -1.8459 -1.4795 -1.0984 +14 H -0.4365 1.5367 1.0774 +15 H -2.0059 0.9547 1.5950 +16 H 2.8786 0.2498 1.5517 +17 H 1.8140 0.6676 -2.0759 +18 H 2.4652 -1.4019 1.0437 +19 H 1.3538 -0.4701 2.0486 +20 H 3.0421 1.1777 -0.9308 +21 H 2.9566 -0.5229 -1.4195 + + +Energy: -383.645267 Convergence criteria Is converged +Maximum Force: 0.005548 0.002850 No +RMS Force: 0.003009 0.001900 No +Maximum Displacement: 0.001112 0.003150 Yes +RMS Displacement: 0.000604 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 208 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9119 -0.5136 0.4597 +1 C 1.4029 0.1610 -0.0232 +2 C -1.2926 0.9431 0.7644 +3 C 2.0677 -0.4019 1.2251 +4 C 2.3641 0.3606 -1.1830 +5 N 0.2602 -0.6741 -0.4053 +6 N -2.0816 -1.1266 -0.1806 +7 O -1.8216 1.5606 -0.3894 +8 H -2.4954 0.9389 -0.7031 +9 H -0.0094 -0.4390 -1.3549 +10 H -0.7067 -1.0192 1.4077 +11 H 1.0610 1.1701 0.2170 +12 H -2.4388 -1.9056 0.3526 +13 H -1.8454 -1.4801 -1.0983 +14 H -0.4372 1.5366 1.0781 +15 H -2.0069 0.9542 1.5948 +16 H 2.8790 0.2497 1.5516 +17 H 1.8143 0.6674 -2.0760 +18 H 2.4652 -1.4018 1.0433 +19 H 1.3541 -0.4701 2.0486 +20 H 3.0428 1.1771 -0.9312 +21 H 2.9561 -0.5236 -1.4193 + + +Energy: -383.645307 Convergence criteria Is converged +Maximum Force: 0.005534 0.002850 No +RMS Force: 0.002997 0.001900 No +Maximum Displacement: 0.001110 0.003150 Yes +RMS Displacement: 0.000602 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 209 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9120 -0.5135 0.4597 +1 C 1.4029 0.1613 -0.0231 +2 C -1.2931 0.9430 0.7645 +3 C 2.0678 -0.4018 1.2250 +4 C 2.3642 0.3604 -1.1830 +5 N 0.2601 -0.6736 -0.4054 +6 N -2.0814 -1.1268 -0.1807 +7 O -1.8217 1.5607 -0.3894 +8 H -2.4955 0.9392 -0.7034 +9 H -0.0096 -0.4379 -1.3548 +10 H -0.7066 -1.0191 1.4077 +11 H 1.0614 1.1706 0.2171 +12 H -2.4387 -1.9056 0.3527 +13 H -1.8449 -1.4808 -1.0981 +14 H -0.4379 1.5365 1.0788 +15 H -2.0078 0.9538 1.5946 +16 H 2.8793 0.2496 1.5515 +17 H 1.8146 0.6671 -2.0761 +18 H 2.4651 -1.4017 1.0429 +19 H 1.3544 -0.4701 2.0487 +20 H 3.0435 1.1765 -0.9315 +21 H 2.9556 -0.5243 -1.4191 + + +Energy: -383.645346 Convergence criteria Is converged +Maximum Force: 0.005520 0.002850 No +RMS Force: 0.002986 0.001900 No +Maximum Displacement: 0.001107 0.003150 Yes +RMS Displacement: 0.000599 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 210 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9121 -0.5134 0.4598 +1 C 1.4030 0.1617 -0.0230 +2 C -1.2936 0.9429 0.7646 +3 C 2.0680 -0.4017 1.2249 +4 C 2.3643 0.3601 -1.1830 +5 N 0.2600 -0.6730 -0.4054 +6 N -2.0813 -1.1270 -0.1808 +7 O -1.8217 1.5609 -0.3893 +8 H -2.4956 0.9396 -0.7036 +9 H -0.0097 -0.4368 -1.3547 +10 H -0.7065 -1.0190 1.4077 +11 H 1.0618 1.1711 0.2172 +12 H -2.4386 -1.9057 0.3528 +13 H -1.8444 -1.4814 -1.0980 +14 H -0.4385 1.5364 1.0794 +15 H -2.0087 0.9534 1.5943 +16 H 2.8796 0.2495 1.5514 +17 H 1.8148 0.6669 -2.0763 +18 H 2.4651 -1.4016 1.0425 +19 H 1.3547 -0.4701 2.0487 +20 H 3.0442 1.1758 -0.9318 +21 H 2.9552 -0.5250 -1.4189 + + +Energy: -383.645385 Convergence criteria Is converged +Maximum Force: 0.005507 0.002850 No +RMS Force: 0.002974 0.001900 No +Maximum Displacement: 0.001104 0.003150 Yes +RMS Displacement: 0.000597 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 211 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9121 -0.5133 0.4598 +1 C 1.4031 0.1621 -0.0230 +2 C -1.2941 0.9429 0.7648 +3 C 2.0681 -0.4016 1.2248 +4 C 2.3644 0.3599 -1.1831 +5 N 0.2600 -0.6724 -0.4054 +6 N -2.0811 -1.1273 -0.1809 +7 O -1.8218 1.5610 -0.3892 +8 H -2.4957 0.9399 -0.7039 +9 H -0.0099 -0.4357 -1.3546 +10 H -0.7064 -1.0189 1.4077 +11 H 1.0621 1.1716 0.2173 +12 H -2.4385 -1.9057 0.3529 +13 H -1.8439 -1.4820 -1.0979 +14 H -0.4392 1.5362 1.0801 +15 H -2.0097 0.9530 1.5941 +16 H 2.8799 0.2494 1.5513 +17 H 1.8151 0.6667 -2.0764 +18 H 2.4651 -1.4015 1.0421 +19 H 1.3550 -0.4701 2.0487 +20 H 3.0448 1.1752 -0.9322 +21 H 2.9547 -0.5257 -1.4187 + + +Energy: -383.645424 Convergence criteria Is converged +Maximum Force: 0.005493 0.002850 No +RMS Force: 0.002963 0.001900 No +Maximum Displacement: 0.001101 0.003150 Yes +RMS Displacement: 0.000595 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 212 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9122 -0.5132 0.4598 +1 C 1.4031 0.1625 -0.0229 +2 C -1.2946 0.9428 0.7649 +3 C 2.0683 -0.4014 1.2247 +4 C 2.3645 0.3596 -1.1831 +5 N 0.2599 -0.6718 -0.4055 +6 N -2.0809 -1.1275 -0.1810 +7 O -1.8219 1.5611 -0.3892 +8 H -2.4958 0.9402 -0.7041 +9 H -0.0101 -0.4346 -1.3544 +10 H -0.7063 -1.0188 1.4077 +11 H 1.0625 1.1721 0.2174 +12 H -2.4385 -1.9058 0.3530 +13 H -1.8434 -1.4826 -1.0977 +14 H -0.4398 1.5361 1.0808 +15 H -2.0106 0.9525 1.5939 +16 H 2.8802 0.2493 1.5512 +17 H 1.8154 0.6665 -2.0765 +18 H 2.4651 -1.4014 1.0416 +19 H 1.3553 -0.4700 2.0488 +20 H 3.0455 1.1746 -0.9325 +21 H 2.9542 -0.5264 -1.4185 + + +Energy: -383.645463 Convergence criteria Is converged +Maximum Force: 0.005479 0.002850 No +RMS Force: 0.002951 0.001900 No +Maximum Displacement: 0.001099 0.003150 Yes +RMS Displacement: 0.000593 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 213 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9123 -0.5132 0.4599 +1 C 1.4032 0.1629 -0.0228 +2 C -1.2951 0.9427 0.7651 +3 C 2.0684 -0.4013 1.2246 +4 C 2.3646 0.3594 -1.1831 +5 N 0.2598 -0.6712 -0.4055 +6 N -2.0808 -1.1277 -0.1811 +7 O -1.8220 1.5612 -0.3891 +8 H -2.4959 0.9405 -0.7043 +9 H -0.0103 -0.4335 -1.3543 +10 H -0.7061 -1.0187 1.4077 +11 H 1.0629 1.1726 0.2175 +12 H -2.4384 -1.9059 0.3531 +13 H -1.8429 -1.4832 -1.0976 +14 H -0.4405 1.5360 1.0814 +15 H -2.0115 0.9521 1.5937 +16 H 2.8806 0.2492 1.5511 +17 H 1.8156 0.6663 -2.0766 +18 H 2.4651 -1.4013 1.0412 +19 H 1.3556 -0.4700 2.0488 +20 H 3.0462 1.1739 -0.9328 +21 H 2.9537 -0.5272 -1.4183 + + +Energy: -383.645501 Convergence criteria Is converged +Maximum Force: 0.005465 0.002850 No +RMS Force: 0.002940 0.001900 No +Maximum Displacement: 0.001096 0.003150 Yes +RMS Displacement: 0.000590 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 214 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9123 -0.5131 0.4599 +1 C 1.4033 0.1632 -0.0228 +2 C -1.2956 0.9426 0.7652 +3 C 2.0685 -0.4012 1.2245 +4 C 2.3647 0.3591 -1.1832 +5 N 0.2598 -0.6706 -0.4055 +6 N -2.0806 -1.1279 -0.1812 +7 O -1.8220 1.5613 -0.3891 +8 H -2.4960 0.9408 -0.7046 +9 H -0.0105 -0.4324 -1.3542 +10 H -0.7060 -1.0186 1.4077 +11 H 1.0632 1.1731 0.2176 +12 H -2.4383 -1.9059 0.3533 +13 H -1.8424 -1.4838 -1.0974 +14 H -0.4412 1.5359 1.0821 +15 H -2.0124 0.9517 1.5935 +16 H 2.8809 0.2490 1.5510 +17 H 1.8159 0.6661 -2.0767 +18 H 2.4651 -1.4012 1.0408 +19 H 1.3559 -0.4700 2.0489 +20 H 3.0468 1.1733 -0.9332 +21 H 2.9533 -0.5279 -1.4181 + + +Energy: -383.645539 Convergence criteria Is converged +Maximum Force: 0.005451 0.002850 No +RMS Force: 0.002929 0.001900 No +Maximum Displacement: 0.001093 0.003150 Yes +RMS Displacement: 0.000588 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 215 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9124 -0.5130 0.4599 +1 C 1.4033 0.1636 -0.0227 +2 C -1.2960 0.9425 0.7654 +3 C 2.0687 -0.4011 1.2244 +4 C 2.3648 0.3589 -1.1832 +5 N 0.2597 -0.6701 -0.4056 +6 N -2.0805 -1.1282 -0.1813 +7 O -1.8221 1.5615 -0.3890 +8 H -2.4961 0.9412 -0.7048 +9 H -0.0107 -0.4313 -1.3541 +10 H -0.7059 -1.0185 1.4077 +11 H 1.0636 1.1736 0.2177 +12 H -2.4383 -1.9060 0.3534 +13 H -1.8419 -1.4844 -1.0973 +14 H -0.4418 1.5358 1.0828 +15 H -2.0133 0.9513 1.5933 +16 H 2.8812 0.2489 1.5509 +17 H 1.8162 0.6658 -2.0768 +18 H 2.4651 -1.4011 1.0404 +19 H 1.3562 -0.4700 2.0489 +20 H 3.0475 1.1727 -0.9335 +21 H 2.9528 -0.5286 -1.4180 + + +Energy: -383.645577 Convergence criteria Is converged +Maximum Force: 0.005438 0.002850 No +RMS Force: 0.002918 0.001900 No +Maximum Displacement: 0.001090 0.003150 Yes +RMS Displacement: 0.000586 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 216 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9124 -0.5129 0.4599 +1 C 1.4034 0.1640 -0.0227 +2 C -1.2965 0.9424 0.7655 +3 C 2.0688 -0.4010 1.2244 +4 C 2.3649 0.3586 -1.1832 +5 N 0.2596 -0.6695 -0.4056 +6 N -2.0803 -1.1284 -0.1814 +7 O -1.8222 1.5616 -0.3889 +8 H -2.4962 0.9415 -0.7051 +9 H -0.0109 -0.4302 -1.3540 +10 H -0.7058 -1.0184 1.4077 +11 H 1.0639 1.1741 0.2178 +12 H -2.4382 -1.9060 0.3535 +13 H -1.8414 -1.4850 -1.0971 +14 H -0.4425 1.5357 1.0834 +15 H -2.0142 0.9508 1.5930 +16 H 2.8815 0.2488 1.5508 +17 H 1.8164 0.6656 -2.0769 +18 H 2.4650 -1.4010 1.0401 +19 H 1.3565 -0.4700 2.0489 +20 H 3.0481 1.1721 -0.9338 +21 H 2.9523 -0.5293 -1.4178 + + +Energy: -383.645614 Convergence criteria Is converged +Maximum Force: 0.005424 0.002850 No +RMS Force: 0.002907 0.001900 No +Maximum Displacement: 0.001088 0.003150 Yes +RMS Displacement: 0.000584 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 217 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9125 -0.5128 0.4600 +1 C 1.4035 0.1644 -0.0226 +2 C -1.2970 0.9423 0.7656 +3 C 2.0689 -0.4009 1.2243 +4 C 2.3650 0.3584 -1.1833 +5 N 0.2596 -0.6689 -0.4056 +6 N -2.0802 -1.1286 -0.1815 +7 O -1.8223 1.5617 -0.3889 +8 H -2.4963 0.9418 -0.7053 +9 H -0.0110 -0.4291 -1.3538 +10 H -0.7057 -1.0183 1.4077 +11 H 1.0642 1.1746 0.2179 +12 H -2.4381 -1.9061 0.3536 +13 H -1.8409 -1.4857 -1.0970 +14 H -0.4431 1.5356 1.0841 +15 H -2.0151 0.9504 1.5928 +16 H 2.8818 0.2487 1.5507 +17 H 1.8167 0.6654 -2.0771 +18 H 2.4650 -1.4009 1.0397 +19 H 1.3568 -0.4699 2.0490 +20 H 3.0488 1.1715 -0.9341 +21 H 2.9518 -0.5299 -1.4176 + + +Energy: -383.645651 Convergence criteria Is converged +Maximum Force: 0.005411 0.002850 No +RMS Force: 0.002897 0.001900 No +Maximum Displacement: 0.001085 0.003150 Yes +RMS Displacement: 0.000581 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 218 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9126 -0.5127 0.4600 +1 C 1.4035 0.1647 -0.0225 +2 C -1.2975 0.9422 0.7658 +3 C 2.0691 -0.4008 1.2242 +4 C 2.3651 0.3581 -1.1833 +5 N 0.2595 -0.6683 -0.4057 +6 N -2.0800 -1.1288 -0.1816 +7 O -1.8223 1.5618 -0.3888 +8 H -2.4964 0.9421 -0.7056 +9 H -0.0112 -0.4280 -1.3537 +10 H -0.7056 -1.0182 1.4077 +11 H 1.0646 1.1751 0.2180 +12 H -2.4381 -1.9061 0.3537 +13 H -1.8403 -1.4863 -1.0968 +14 H -0.4437 1.5355 1.0847 +15 H -2.0160 0.9500 1.5926 +16 H 2.8821 0.2486 1.5506 +17 H 1.8169 0.6652 -2.0772 +18 H 2.4650 -1.4008 1.0393 +19 H 1.3571 -0.4699 2.0490 +20 H 3.0494 1.1708 -0.9345 +21 H 2.9514 -0.5306 -1.4174 + + +Energy: -383.645688 Convergence criteria Is converged +Maximum Force: 0.005397 0.002850 No +RMS Force: 0.002886 0.001900 No +Maximum Displacement: 0.001082 0.003150 Yes +RMS Displacement: 0.000579 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 219 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9126 -0.5126 0.4600 +1 C 1.4036 0.1651 -0.0225 +2 C -1.2979 0.9421 0.7659 +3 C 2.0692 -0.4008 1.2241 +4 C 2.3652 0.3579 -1.1833 +5 N 0.2594 -0.6678 -0.4057 +6 N -2.0799 -1.1290 -0.1817 +7 O -1.8224 1.5619 -0.3888 +8 H -2.4965 0.9424 -0.7058 +9 H -0.0114 -0.4269 -1.3536 +10 H -0.7054 -1.0181 1.4077 +11 H 1.0649 1.1756 0.2181 +12 H -2.4380 -1.9062 0.3538 +13 H -1.8398 -1.4869 -1.0967 +14 H -0.4444 1.5354 1.0854 +15 H -2.0169 0.9496 1.5924 +16 H 2.8824 0.2485 1.5505 +17 H 1.8172 0.6650 -2.0773 +18 H 2.4650 -1.4007 1.0389 +19 H 1.3573 -0.4699 2.0490 +20 H 3.0501 1.1702 -0.9348 +21 H 2.9509 -0.5313 -1.4172 + + +Energy: -383.645724 Convergence criteria Is converged +Maximum Force: 0.005384 0.002850 No +RMS Force: 0.002876 0.001900 No +Maximum Displacement: 0.001079 0.003150 Yes +RMS Displacement: 0.000577 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 220 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9127 -0.5125 0.4600 +1 C 1.4037 0.1655 -0.0224 +2 C -1.2984 0.9421 0.7661 +3 C 2.0693 -0.4007 1.2240 +4 C 2.3653 0.3577 -1.1834 +5 N 0.2593 -0.6672 -0.4058 +6 N -2.0797 -1.1293 -0.1818 +7 O -1.8225 1.5621 -0.3887 +8 H -2.4966 0.9427 -0.7060 +9 H -0.0116 -0.4259 -1.3535 +10 H -0.7053 -1.0180 1.4077 +11 H 1.0652 1.1761 0.2182 +12 H -2.4379 -1.9062 0.3539 +13 H -1.8393 -1.4875 -1.0966 +14 H -0.4450 1.5353 1.0860 +15 H -2.0178 0.9492 1.5922 +16 H 2.8827 0.2484 1.5504 +17 H 1.8174 0.6648 -2.0774 +18 H 2.4650 -1.4006 1.0385 +19 H 1.3576 -0.4699 2.0491 +20 H 3.0507 1.1696 -0.9351 +21 H 2.9504 -0.5320 -1.4170 + + +Energy: -383.645761 Convergence criteria Is converged +Maximum Force: 0.005370 0.002850 No +RMS Force: 0.002865 0.001900 No +Maximum Displacement: 0.001077 0.003150 Yes +RMS Displacement: 0.000575 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 221 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9127 -0.5124 0.4601 +1 C 1.4037 0.1658 -0.0224 +2 C -1.2989 0.9420 0.7662 +3 C 2.0694 -0.4006 1.2239 +4 C 2.3654 0.3574 -1.1834 +5 N 0.2593 -0.6666 -0.4058 +6 N -2.0796 -1.1295 -0.1819 +7 O -1.8225 1.5622 -0.3886 +8 H -2.4967 0.9430 -0.7063 +9 H -0.0118 -0.4248 -1.3534 +10 H -0.7052 -1.0179 1.4077 +11 H 1.0656 1.1765 0.2183 +12 H -2.4379 -1.9063 0.3540 +13 H -1.8388 -1.4881 -1.0964 +14 H -0.4457 1.5352 1.0867 +15 H -2.0187 0.9488 1.5920 +16 H 2.8830 0.2483 1.5503 +17 H 1.8177 0.6646 -2.0775 +18 H 2.4649 -1.4006 1.0381 +19 H 1.3579 -0.4698 2.0491 +20 H 3.0514 1.1690 -0.9354 +21 H 2.9499 -0.5327 -1.4168 + + +Energy: -383.645797 Convergence criteria Is converged +Maximum Force: 0.005357 0.002850 No +RMS Force: 0.002855 0.001900 No +Maximum Displacement: 0.001074 0.003150 Yes +RMS Displacement: 0.000573 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 222 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9128 -0.5124 0.4601 +1 C 1.4038 0.1662 -0.0223 +2 C -1.2993 0.9419 0.7664 +3 C 2.0696 -0.4005 1.2238 +4 C 2.3655 0.3572 -1.1834 +5 N 0.2592 -0.6661 -0.4059 +6 N -2.0794 -1.1297 -0.1820 +7 O -1.8226 1.5623 -0.3886 +8 H -2.4968 0.9433 -0.7065 +9 H -0.0120 -0.4237 -1.3533 +10 H -0.7050 -1.0178 1.4077 +11 H 1.0659 1.1770 0.2184 +12 H -2.4378 -1.9063 0.3541 +13 H -1.8383 -1.4887 -1.0963 +14 H -0.4463 1.5352 1.0873 +15 H -2.0195 0.9484 1.5918 +16 H 2.8833 0.2482 1.5501 +17 H 1.8179 0.6644 -2.0776 +18 H 2.4649 -1.4005 1.0377 +19 H 1.3582 -0.4698 2.0492 +20 H 3.0520 1.1684 -0.9357 +21 H 2.9494 -0.5334 -1.4167 + + +Energy: -383.645833 Convergence criteria Is converged +Maximum Force: 0.005344 0.002850 No +RMS Force: 0.002844 0.001900 No +Maximum Displacement: 0.001071 0.003150 Yes +RMS Displacement: 0.000571 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 223 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9128 -0.5123 0.4601 +1 C 1.4038 0.1665 -0.0222 +2 C -1.2998 0.9418 0.7665 +3 C 2.0697 -0.4004 1.2237 +4 C 2.3656 0.3569 -1.1835 +5 N 0.2591 -0.6655 -0.4059 +6 N -2.0793 -1.1299 -0.1821 +7 O -1.8227 1.5624 -0.3885 +8 H -2.4969 0.9436 -0.7068 +9 H -0.0122 -0.4227 -1.3531 +10 H -0.7049 -1.0177 1.4077 +11 H 1.0662 1.1775 0.2185 +12 H -2.4377 -1.9063 0.3542 +13 H -1.8378 -1.4893 -1.0961 +14 H -0.4469 1.5351 1.0879 +15 H -2.0204 0.9480 1.5916 +16 H 2.8836 0.2481 1.5500 +17 H 1.8182 0.6642 -2.0777 +18 H 2.4649 -1.4004 1.0373 +19 H 1.3585 -0.4698 2.0492 +20 H 3.0526 1.1678 -0.9360 +21 H 2.9490 -0.5340 -1.4165 + + +Energy: -383.645868 Convergence criteria Is converged +Maximum Force: 0.005330 0.002850 No +RMS Force: 0.002834 0.001900 No +Maximum Displacement: 0.001069 0.003150 Yes +RMS Displacement: 0.000569 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 224 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9129 -0.5122 0.4602 +1 C 1.4039 0.1669 -0.0222 +2 C -1.3003 0.9417 0.7666 +3 C 2.0698 -0.4003 1.2237 +4 C 2.3657 0.3567 -1.1835 +5 N 0.2591 -0.6650 -0.4060 +6 N -2.0791 -1.1301 -0.1822 +7 O -1.8228 1.5625 -0.3884 +8 H -2.4970 0.9439 -0.7070 +9 H -0.0123 -0.4216 -1.3530 +10 H -0.7048 -1.0176 1.4077 +11 H 1.0666 1.1780 0.2186 +12 H -2.4377 -1.9064 0.3543 +13 H -1.8373 -1.4899 -1.0960 +14 H -0.4476 1.5350 1.0886 +15 H -2.0213 0.9476 1.5914 +16 H 2.8839 0.2480 1.5499 +17 H 1.8184 0.6640 -2.0778 +18 H 2.4649 -1.4003 1.0370 +19 H 1.3588 -0.4698 2.0492 +20 H 3.0533 1.1672 -0.9363 +21 H 2.9485 -0.5347 -1.4163 + + +Energy: -383.645903 Convergence criteria Is converged +Maximum Force: 0.005317 0.002850 No +RMS Force: 0.002824 0.001900 No +Maximum Displacement: 0.001066 0.003150 Yes +RMS Displacement: 0.000567 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 225 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9129 -0.5121 0.4602 +1 C 1.4040 0.1672 -0.0221 +2 C -1.3007 0.9416 0.7668 +3 C 2.0699 -0.4002 1.2236 +4 C 2.3658 0.3565 -1.1835 +5 N 0.2590 -0.6644 -0.4060 +6 N -2.0790 -1.1303 -0.1823 +7 O -1.8228 1.5626 -0.3884 +8 H -2.4970 0.9442 -0.7072 +9 H -0.0125 -0.4205 -1.3529 +10 H -0.7047 -1.0175 1.4077 +11 H 1.0669 1.1784 0.2187 +12 H -2.4376 -1.9064 0.3544 +13 H -1.8368 -1.4905 -1.0958 +14 H -0.4482 1.5349 1.0892 +15 H -2.0221 0.9472 1.5911 +16 H 2.8842 0.2479 1.5498 +17 H 1.8187 0.6638 -2.0779 +18 H 2.4648 -1.4002 1.0366 +19 H 1.3590 -0.4698 2.0493 +20 H 3.0539 1.1666 -0.9366 +21 H 2.9480 -0.5354 -1.4161 + + +Energy: -383.645939 Convergence criteria Is converged +Maximum Force: 0.005304 0.002850 No +RMS Force: 0.002814 0.001900 No +Maximum Displacement: 0.001063 0.003150 Yes +RMS Displacement: 0.000565 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 226 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9130 -0.5120 0.4602 +1 C 1.4040 0.1676 -0.0221 +2 C -1.3012 0.9415 0.7669 +3 C 2.0701 -0.4001 1.2235 +4 C 2.3659 0.3562 -1.1835 +5 N 0.2589 -0.6638 -0.4061 +6 N -2.0788 -1.1305 -0.1824 +7 O -1.8229 1.5628 -0.3883 +8 H -2.4971 0.9445 -0.7075 +9 H -0.0127 -0.4195 -1.3528 +10 H -0.7045 -1.0174 1.4077 +11 H 1.0672 1.1789 0.2188 +12 H -2.4376 -1.9064 0.3545 +13 H -1.8362 -1.4912 -1.0957 +14 H -0.4488 1.5348 1.0899 +15 H -2.0230 0.9468 1.5909 +16 H 2.8845 0.2478 1.5497 +17 H 1.8189 0.6636 -2.0780 +18 H 2.4648 -1.4001 1.0362 +19 H 1.3593 -0.4697 2.0493 +20 H 3.0545 1.1659 -0.9369 +21 H 2.9475 -0.5361 -1.4159 + + +Energy: -383.645973 Convergence criteria Is converged +Maximum Force: 0.005291 0.002850 No +RMS Force: 0.002804 0.001900 No +Maximum Displacement: 0.001061 0.003150 Yes +RMS Displacement: 0.000563 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 227 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9130 -0.5119 0.4602 +1 C 1.4041 0.1680 -0.0220 +2 C -1.3016 0.9415 0.7671 +3 C 2.0702 -0.4000 1.2234 +4 C 2.3660 0.3560 -1.1836 +5 N 0.2589 -0.6633 -0.4061 +6 N -2.0786 -1.1308 -0.1825 +7 O -1.8230 1.5629 -0.3883 +8 H -2.4972 0.9447 -0.7077 +9 H -0.0129 -0.4184 -1.3527 +10 H -0.7044 -1.0173 1.4077 +11 H 1.0675 1.1794 0.2189 +12 H -2.4375 -1.9065 0.3547 +13 H -1.8357 -1.4918 -1.0955 +14 H -0.4495 1.5347 1.0905 +15 H -2.0238 0.9464 1.5907 +16 H 2.8848 0.2477 1.5496 +17 H 1.8192 0.6634 -2.0781 +18 H 2.4648 -1.4000 1.0358 +19 H 1.3596 -0.4697 2.0493 +20 H 3.0551 1.1653 -0.9372 +21 H 2.9471 -0.5367 -1.4157 + + +Energy: -383.646008 Convergence criteria Is converged +Maximum Force: 0.005278 0.002850 No +RMS Force: 0.002794 0.001900 No +Maximum Displacement: 0.001058 0.003150 Yes +RMS Displacement: 0.000561 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 228 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9131 -0.5118 0.4603 +1 C 1.4041 0.1683 -0.0219 +2 C -1.3021 0.9414 0.7672 +3 C 2.0703 -0.3999 1.2233 +4 C 2.3661 0.3558 -1.1836 +5 N 0.2588 -0.6627 -0.4062 +6 N -2.0785 -1.1310 -0.1826 +7 O -1.8230 1.5630 -0.3882 +8 H -2.4973 0.9450 -0.7079 +9 H -0.0131 -0.4174 -1.3526 +10 H -0.7042 -1.0172 1.4077 +11 H 1.0678 1.1798 0.2190 +12 H -2.4374 -1.9065 0.3548 +13 H -1.8352 -1.4924 -1.0953 +14 H -0.4501 1.5346 1.0911 +15 H -2.0247 0.9460 1.5905 +16 H 2.8851 0.2476 1.5494 +17 H 1.8194 0.6632 -2.0782 +18 H 2.4648 -1.3999 1.0355 +19 H 1.3599 -0.4697 2.0494 +20 H 3.0557 1.1647 -0.9375 +21 H 2.9466 -0.5374 -1.4155 + + +Energy: -383.646042 Convergence criteria Is converged +Maximum Force: 0.005265 0.002850 No +RMS Force: 0.002784 0.001900 No +Maximum Displacement: 0.001056 0.003150 Yes +RMS Displacement: 0.000559 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 229 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9131 -0.5117 0.4603 +1 C 1.4042 0.1686 -0.0219 +2 C -1.3025 0.9413 0.7673 +3 C 2.0704 -0.3998 1.2232 +4 C 2.3662 0.3555 -1.1836 +5 N 0.2587 -0.6622 -0.4062 +6 N -2.0783 -1.1312 -0.1827 +7 O -1.8231 1.5631 -0.3881 +8 H -2.4973 0.9453 -0.7082 +9 H -0.0133 -0.4163 -1.3525 +10 H -0.7041 -1.0171 1.4076 +11 H 1.0681 1.1803 0.2191 +12 H -2.4374 -1.9065 0.3549 +13 H -1.8347 -1.4930 -1.0952 +14 H -0.4507 1.5346 1.0917 +15 H -2.0255 0.9456 1.5903 +16 H 2.8854 0.2475 1.5493 +17 H 1.8197 0.6631 -2.0783 +18 H 2.4647 -1.3998 1.0351 +19 H 1.3601 -0.4696 2.0494 +20 H 3.0564 1.1641 -0.9377 +21 H 2.9461 -0.5381 -1.4154 + + +Energy: -383.646076 Convergence criteria Is converged +Maximum Force: 0.005252 0.002850 No +RMS Force: 0.002775 0.001900 No +Maximum Displacement: 0.001053 0.003150 Yes +RMS Displacement: 0.000557 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 230 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9132 -0.5117 0.4603 +1 C 1.4042 0.1690 -0.0218 +2 C -1.3030 0.9412 0.7675 +3 C 2.0705 -0.3997 1.2231 +4 C 2.3663 0.3553 -1.1837 +5 N 0.2586 -0.6616 -0.4063 +6 N -2.0782 -1.1314 -0.1828 +7 O -1.8232 1.5632 -0.3881 +8 H -2.4974 0.9456 -0.7084 +9 H -0.0135 -0.4153 -1.3524 +10 H -0.7040 -1.0171 1.4076 +11 H 1.0684 1.1807 0.2191 +12 H -2.4373 -1.9065 0.3550 +13 H -1.8342 -1.4936 -1.0950 +14 H -0.4513 1.5345 1.0924 +15 H -2.0264 0.9452 1.5901 +16 H 2.8856 0.2474 1.5492 +17 H 1.8199 0.6629 -2.0784 +18 H 2.4647 -1.3998 1.0347 +19 H 1.3604 -0.4696 2.0494 +20 H 3.0570 1.1635 -0.9380 +21 H 2.9457 -0.5387 -1.4152 + + +Energy: -383.646110 Convergence criteria Is converged +Maximum Force: 0.005239 0.002850 No +RMS Force: 0.002765 0.001900 No +Maximum Displacement: 0.001050 0.003150 Yes +RMS Displacement: 0.000555 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 231 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9132 -0.5116 0.4603 +1 C 1.4043 0.1693 -0.0218 +2 C -1.3034 0.9411 0.7676 +3 C 2.0706 -0.3996 1.2231 +4 C 2.3664 0.3551 -1.1837 +5 N 0.2586 -0.6611 -0.4063 +6 N -2.0780 -1.1316 -0.1829 +7 O -1.8232 1.5633 -0.3880 +8 H -2.4975 0.9459 -0.7086 +9 H -0.0137 -0.4142 -1.3523 +10 H -0.7038 -1.0170 1.4076 +11 H 1.0687 1.1812 0.2192 +12 H -2.4373 -1.9066 0.3551 +13 H -1.8336 -1.4942 -1.0949 +14 H -0.4519 1.5344 1.0930 +15 H -2.0272 0.9448 1.5899 +16 H 2.8859 0.2473 1.5491 +17 H 1.8201 0.6627 -2.0785 +18 H 2.4647 -1.3997 1.0343 +19 H 1.3607 -0.4696 2.0495 +20 H 3.0576 1.1629 -0.9383 +21 H 2.9452 -0.5394 -1.4150 + + +Energy: -383.646144 Convergence criteria Is converged +Maximum Force: 0.005226 0.002850 No +RMS Force: 0.002756 0.001900 No +Maximum Displacement: 0.001048 0.003150 Yes +RMS Displacement: 0.000553 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 232 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9133 -0.5115 0.4603 +1 C 1.4043 0.1697 -0.0217 +2 C -1.3038 0.9411 0.7678 +3 C 2.0707 -0.3995 1.2230 +4 C 2.3665 0.3548 -1.1837 +5 N 0.2585 -0.6606 -0.4064 +6 N -2.0779 -1.1318 -0.1830 +7 O -1.8233 1.5634 -0.3879 +8 H -2.4975 0.9461 -0.7089 +9 H -0.0138 -0.4132 -1.3521 +10 H -0.7037 -1.0169 1.4076 +11 H 1.0691 1.1817 0.2193 +12 H -2.4372 -1.9066 0.3552 +13 H -1.8331 -1.4948 -1.0947 +14 H -0.4526 1.5343 1.0936 +15 H -2.0280 0.9444 1.5897 +16 H 2.8862 0.2472 1.5489 +17 H 1.8204 0.6625 -2.0786 +18 H 2.4646 -1.3996 1.0340 +19 H 1.3609 -0.4696 2.0495 +20 H 3.0582 1.1623 -0.9386 +21 H 2.9447 -0.5400 -1.4148 + + +Energy: -383.646177 Convergence criteria Is converged +Maximum Force: 0.005213 0.002850 No +RMS Force: 0.002746 0.001900 No +Maximum Displacement: 0.001045 0.003150 Yes +RMS Displacement: 0.000551 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 233 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9133 -0.5114 0.4604 +1 C 1.4044 0.1700 -0.0217 +2 C -1.3043 0.9410 0.7679 +3 C 2.0708 -0.3994 1.2229 +4 C 2.3665 0.3546 -1.1837 +5 N 0.2584 -0.6600 -0.4064 +6 N -2.0777 -1.1320 -0.1831 +7 O -1.8233 1.5636 -0.3879 +8 H -2.4976 0.9464 -0.7091 +9 H -0.0140 -0.4121 -1.3520 +10 H -0.7036 -1.0168 1.4076 +11 H 1.0694 1.1821 0.2194 +12 H -2.4372 -1.9066 0.3553 +13 H -1.8326 -1.4954 -1.0946 +14 H -0.4532 1.5343 1.0942 +15 H -2.0289 0.9440 1.5895 +16 H 2.8865 0.2472 1.5488 +17 H 1.8206 0.6623 -2.0787 +18 H 2.4646 -1.3995 1.0336 +19 H 1.3612 -0.4695 2.0496 +20 H 3.0588 1.1617 -0.9389 +21 H 2.9442 -0.5407 -1.4146 + + +Energy: -383.646210 Convergence criteria Is converged +Maximum Force: 0.005200 0.002850 No +RMS Force: 0.002737 0.001900 No +Maximum Displacement: 0.001043 0.003150 Yes +RMS Displacement: 0.000549 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 234 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9133 -0.5113 0.4604 +1 C 1.4044 0.1704 -0.0216 +2 C -1.3047 0.9409 0.7680 +3 C 2.0710 -0.3993 1.2228 +4 C 2.3666 0.3544 -1.1838 +5 N 0.2584 -0.6595 -0.4065 +6 N -2.0775 -1.1322 -0.1832 +7 O -1.8234 1.5637 -0.3878 +8 H -2.4977 0.9467 -0.7093 +9 H -0.0142 -0.4111 -1.3519 +10 H -0.7034 -1.0167 1.4076 +11 H 1.0697 1.1825 0.2195 +12 H -2.4371 -1.9066 0.3554 +13 H -1.8321 -1.4960 -1.0944 +14 H -0.4538 1.5342 1.0948 +15 H -2.0297 0.9437 1.5893 +16 H 2.8868 0.2471 1.5487 +17 H 1.8208 0.6621 -2.0788 +18 H 2.4646 -1.3994 1.0333 +19 H 1.3615 -0.4695 2.0496 +20 H 3.0594 1.1611 -0.9391 +21 H 2.9438 -0.5413 -1.4145 + + +Energy: -383.646243 Convergence criteria Is converged +Maximum Force: 0.005188 0.002850 No +RMS Force: 0.002727 0.001900 No +Maximum Displacement: 0.001040 0.003150 Yes +RMS Displacement: 0.000547 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 235 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9134 -0.5112 0.4604 +1 C 1.4045 0.1707 -0.0216 +2 C -1.3052 0.9408 0.7682 +3 C 2.0711 -0.3993 1.2227 +4 C 2.3667 0.3542 -1.1838 +5 N 0.2583 -0.6590 -0.4065 +6 N -2.0774 -1.1324 -0.1833 +7 O -1.8235 1.5638 -0.3877 +8 H -2.4977 0.9469 -0.7095 +9 H -0.0144 -0.4100 -1.3518 +10 H -0.7033 -1.0166 1.4076 +11 H 1.0700 1.1830 0.2196 +12 H -2.4370 -1.9066 0.3555 +13 H -1.8315 -1.4966 -1.0943 +14 H -0.4544 1.5341 1.0955 +15 H -2.0305 0.9433 1.5891 +16 H 2.8870 0.2470 1.5486 +17 H 1.8211 0.6620 -2.0789 +18 H 2.4645 -1.3993 1.0329 +19 H 1.3617 -0.4695 2.0496 +20 H 3.0600 1.1605 -0.9394 +21 H 2.9433 -0.5420 -1.4143 + + +Energy: -383.646276 Convergence criteria Is converged +Maximum Force: 0.005175 0.002850 No +RMS Force: 0.002718 0.001900 No +Maximum Displacement: 0.001038 0.003150 Yes +RMS Displacement: 0.000545 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 236 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9134 -0.5112 0.4604 +1 C 1.4045 0.1710 -0.0215 +2 C -1.3056 0.9407 0.7683 +3 C 2.0712 -0.3992 1.2226 +4 C 2.3668 0.3539 -1.1838 +5 N 0.2582 -0.6584 -0.4066 +6 N -2.0772 -1.1326 -0.1834 +7 O -1.8235 1.5639 -0.3877 +8 H -2.4978 0.9472 -0.7098 +9 H -0.0146 -0.4090 -1.3517 +10 H -0.7031 -1.0166 1.4075 +11 H 1.0702 1.1834 0.2197 +12 H -2.4370 -1.9067 0.3556 +13 H -1.8310 -1.4972 -1.0941 +14 H -0.4550 1.5341 1.0961 +15 H -2.0313 0.9429 1.5890 +16 H 2.8873 0.2469 1.5484 +17 H 1.8213 0.6618 -2.0790 +18 H 2.4645 -1.3992 1.0325 +19 H 1.3620 -0.4694 2.0497 +20 H 3.0606 1.1599 -0.9397 +21 H 2.9428 -0.5426 -1.4141 + + +Energy: -383.646308 Convergence criteria Is converged +Maximum Force: 0.005162 0.002850 No +RMS Force: 0.002709 0.001900 No +Maximum Displacement: 0.001035 0.003150 Yes +RMS Displacement: 0.000544 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 237 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9135 -0.5111 0.4605 +1 C 1.4046 0.1714 -0.0215 +2 C -1.3060 0.9407 0.7684 +3 C 2.0713 -0.3991 1.2225 +4 C 2.3669 0.3537 -1.1838 +5 N 0.2582 -0.6579 -0.4067 +6 N -2.0771 -1.1328 -0.1835 +7 O -1.8236 1.5640 -0.3876 +8 H -2.4978 0.9475 -0.7100 +9 H -0.0148 -0.4080 -1.3516 +10 H -0.7030 -1.0165 1.4075 +11 H 1.0705 1.1839 0.2198 +12 H -2.4369 -1.9067 0.3557 +13 H -1.8305 -1.4979 -1.0939 +14 H -0.4556 1.5340 1.0967 +15 H -2.0321 0.9425 1.5888 +16 H 2.8876 0.2468 1.5483 +17 H 1.8215 0.6616 -2.0791 +18 H 2.4645 -1.3992 1.0322 +19 H 1.3622 -0.4694 2.0497 +20 H 3.0612 1.1593 -0.9399 +21 H 2.9423 -0.5433 -1.4139 + + +Energy: -383.646340 Convergence criteria Is converged +Maximum Force: 0.005150 0.002850 No +RMS Force: 0.002700 0.001900 No +Maximum Displacement: 0.001032 0.003150 Yes +RMS Displacement: 0.000542 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 238 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9135 -0.5110 0.4605 +1 C 1.4046 0.1717 -0.0214 +2 C -1.3064 0.9406 0.7686 +3 C 2.0714 -0.3990 1.2225 +4 C 2.3670 0.3535 -1.1839 +5 N 0.2581 -0.6574 -0.4067 +6 N -2.0769 -1.1330 -0.1836 +7 O -1.8237 1.5641 -0.3875 +8 H -2.4979 0.9477 -0.7102 +9 H -0.0150 -0.4069 -1.3515 +10 H -0.7028 -1.0164 1.4075 +11 H 1.0708 1.1843 0.2198 +12 H -2.4369 -1.9067 0.3558 +13 H -1.8299 -1.4985 -1.0938 +14 H -0.4562 1.5339 1.0973 +15 H -2.0329 0.9421 1.5886 +16 H 2.8878 0.2467 1.5482 +17 H 1.8218 0.6614 -2.0792 +18 H 2.4644 -1.3991 1.0318 +19 H 1.3625 -0.4694 2.0497 +20 H 3.0618 1.1588 -0.9402 +21 H 2.9419 -0.5439 -1.4138 + + +Energy: -383.646372 Convergence criteria Is converged +Maximum Force: 0.005137 0.002850 No +RMS Force: 0.002691 0.001900 No +Maximum Displacement: 0.001030 0.003150 Yes +RMS Displacement: 0.000540 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 239 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9135 -0.5109 0.4605 +1 C 1.4047 0.1720 -0.0214 +2 C -1.3069 0.9405 0.7687 +3 C 2.0715 -0.3989 1.2224 +4 C 2.3671 0.3533 -1.1839 +5 N 0.2580 -0.6568 -0.4068 +6 N -2.0767 -1.1332 -0.1837 +7 O -1.8237 1.5642 -0.3875 +8 H -2.4979 0.9480 -0.7104 +9 H -0.0152 -0.4059 -1.3514 +10 H -0.7027 -1.0163 1.4075 +11 H 1.0711 1.1847 0.2199 +12 H -2.4368 -1.9067 0.3559 +13 H -1.8294 -1.4991 -1.0936 +14 H -0.4568 1.5339 1.0979 +15 H -2.0337 0.9418 1.5884 +16 H 2.8881 0.2466 1.5481 +17 H 1.8220 0.6613 -2.0793 +18 H 2.4644 -1.3990 1.0315 +19 H 1.3628 -0.4693 2.0498 +20 H 3.0624 1.1582 -0.9405 +21 H 2.9414 -0.5445 -1.4136 + + +Energy: -383.646404 Convergence criteria Is converged +Maximum Force: 0.005124 0.002850 No +RMS Force: 0.002682 0.001900 No +Maximum Displacement: 0.001027 0.003150 Yes +RMS Displacement: 0.000538 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 240 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9136 -0.5108 0.4605 +1 C 1.4047 0.1723 -0.0213 +2 C -1.3073 0.9404 0.7688 +3 C 2.0716 -0.3988 1.2223 +4 C 2.3671 0.3530 -1.1839 +5 N 0.2579 -0.6563 -0.4068 +6 N -2.0766 -1.1334 -0.1838 +7 O -1.8238 1.5643 -0.3874 +8 H -2.4980 0.9483 -0.7107 +9 H -0.0154 -0.4049 -1.3513 +10 H -0.7025 -1.0162 1.4075 +11 H 1.0714 1.1852 0.2200 +12 H -2.4368 -1.9067 0.3561 +13 H -1.8289 -1.4997 -1.0935 +14 H -0.4574 1.5338 1.0985 +15 H -2.0345 0.9414 1.5882 +16 H 2.8884 0.2465 1.5479 +17 H 1.8222 0.6611 -2.0794 +18 H 2.4643 -1.3989 1.0311 +19 H 1.3630 -0.4693 2.0498 +20 H 3.0629 1.1576 -0.9407 +21 H 2.9409 -0.5452 -1.4134 + + +Energy: -383.646436 Convergence criteria Is converged +Maximum Force: 0.005112 0.002850 No +RMS Force: 0.002673 0.001900 No +Maximum Displacement: 0.001025 0.003150 Yes +RMS Displacement: 0.000536 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 241 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9136 -0.5107 0.4605 +1 C 1.4048 0.1727 -0.0213 +2 C -1.3077 0.9404 0.7690 +3 C 2.0717 -0.3987 1.2222 +4 C 2.3672 0.3528 -1.1839 +5 N 0.2579 -0.6558 -0.4069 +6 N -2.0764 -1.1336 -0.1839 +7 O -1.8238 1.5644 -0.3873 +8 H -2.4980 0.9485 -0.7109 +9 H -0.0155 -0.4039 -1.3512 +10 H -0.7024 -1.0162 1.4074 +11 H 1.0717 1.1856 0.2201 +12 H -2.4367 -1.9067 0.3562 +13 H -1.8284 -1.5003 -1.0933 +14 H -0.4580 1.5337 1.0991 +15 H -2.0353 0.9410 1.5880 +16 H 2.8886 0.2464 1.5478 +17 H 1.8225 0.6609 -2.0795 +18 H 2.4643 -1.3988 1.0308 +19 H 1.3633 -0.4693 2.0498 +20 H 3.0635 1.1570 -0.9410 +21 H 2.9405 -0.5458 -1.4132 + + +Energy: -383.646467 Convergence criteria Is converged +Maximum Force: 0.005099 0.002850 No +RMS Force: 0.002664 0.001900 No +Maximum Displacement: 0.001022 0.003150 Yes +RMS Displacement: 0.000535 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 242 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9137 -0.5107 0.4606 +1 C 1.4048 0.1730 -0.0212 +2 C -1.3081 0.9403 0.7691 +3 C 2.0718 -0.3987 1.2221 +4 C 2.3673 0.3526 -1.1839 +5 N 0.2578 -0.6553 -0.4070 +6 N -2.0763 -1.1338 -0.1840 +7 O -1.8239 1.5645 -0.3873 +8 H -2.4981 0.9488 -0.7111 +9 H -0.0157 -0.4028 -1.3511 +10 H -0.7022 -1.0161 1.4074 +11 H 1.0720 1.1860 0.2202 +12 H -2.4367 -1.9067 0.3563 +13 H -1.8278 -1.5009 -1.0931 +14 H -0.4586 1.5337 1.0997 +15 H -2.0361 0.9406 1.5878 +16 H 2.8889 0.2463 1.5477 +17 H 1.8227 0.6607 -2.0796 +18 H 2.4643 -1.3988 1.0304 +19 H 1.3635 -0.4692 2.0499 +20 H 3.0641 1.1564 -0.9412 +21 H 2.9400 -0.5464 -1.4131 + + +Energy: -383.646498 Convergence criteria Is converged +Maximum Force: 0.005087 0.002850 No +RMS Force: 0.002656 0.001900 No +Maximum Displacement: 0.001020 0.003150 Yes +RMS Displacement: 0.000533 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 243 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9137 -0.5106 0.4606 +1 C 1.4049 0.1733 -0.0212 +2 C -1.3085 0.9402 0.7693 +3 C 2.0719 -0.3986 1.2220 +4 C 2.3674 0.3524 -1.1840 +5 N 0.2577 -0.6547 -0.4070 +6 N -2.0761 -1.1340 -0.1841 +7 O -1.8240 1.5647 -0.3872 +8 H -2.4981 0.9490 -0.7113 +9 H -0.0159 -0.4018 -1.3510 +10 H -0.7021 -1.0160 1.4074 +11 H 1.0723 1.1864 0.2203 +12 H -2.4367 -1.9067 0.3564 +13 H -1.8273 -1.5015 -1.0930 +14 H -0.4592 1.5336 1.1003 +15 H -2.0369 0.9403 1.5876 +16 H 2.8892 0.2462 1.5475 +17 H 1.8229 0.6606 -2.0797 +18 H 2.4642 -1.3987 1.0301 +19 H 1.3638 -0.4692 2.0499 +20 H 3.0647 1.1558 -0.9415 +21 H 2.9395 -0.5470 -1.4129 + + +Energy: -383.646529 Convergence criteria Is converged +Maximum Force: 0.005075 0.002850 No +RMS Force: 0.002647 0.001900 No +Maximum Displacement: 0.001017 0.003150 Yes +RMS Displacement: 0.000531 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 244 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9137 -0.5105 0.4606 +1 C 1.4049 0.1736 -0.0211 +2 C -1.3090 0.9401 0.7694 +3 C 2.0720 -0.3985 1.2219 +4 C 2.3675 0.3522 -1.1840 +5 N 0.2577 -0.6542 -0.4071 +6 N -2.0759 -1.1342 -0.1842 +7 O -1.8240 1.5648 -0.3871 +8 H -2.4982 0.9493 -0.7116 +9 H -0.0161 -0.4008 -1.3509 +10 H -0.7019 -1.0159 1.4074 +11 H 1.0725 1.1869 0.2203 +12 H -2.4366 -1.9067 0.3565 +13 H -1.8268 -1.5021 -1.0928 +14 H -0.4598 1.5335 1.1009 +15 H -2.0377 0.9399 1.5874 +16 H 2.8894 0.2461 1.5474 +17 H 1.8231 0.6604 -2.0797 +18 H 2.4642 -1.3986 1.0297 +19 H 1.3640 -0.4692 2.0499 +20 H 3.0653 1.1552 -0.9417 +21 H 2.9391 -0.5477 -1.4127 + + +Energy: -383.646560 Convergence criteria Is converged +Maximum Force: 0.005062 0.002850 No +RMS Force: 0.002638 0.001900 No +Maximum Displacement: 0.001015 0.003150 Yes +RMS Displacement: 0.000529 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 245 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9138 -0.5104 0.4606 +1 C 1.4050 0.1740 -0.0211 +2 C -1.3094 0.9401 0.7695 +3 C 2.0721 -0.3984 1.2219 +4 C 2.3675 0.3519 -1.1840 +5 N 0.2576 -0.6537 -0.4072 +6 N -2.0758 -1.1344 -0.1843 +7 O -1.8241 1.5649 -0.3871 +8 H -2.4982 0.9495 -0.7118 +9 H -0.0163 -0.3998 -1.3508 +10 H -0.7018 -1.0159 1.4074 +11 H 1.0728 1.1873 0.2204 +12 H -2.4366 -1.9067 0.3566 +13 H -1.8262 -1.5027 -1.0926 +14 H -0.4604 1.5335 1.1015 +15 H -2.0385 0.9395 1.5872 +16 H 2.8897 0.2460 1.5473 +17 H 1.8234 0.6602 -2.0798 +18 H 2.4641 -1.3985 1.0294 +19 H 1.3643 -0.4691 2.0500 +20 H 3.0658 1.1546 -0.9420 +21 H 2.9386 -0.5483 -1.4125 + + +Energy: -383.646591 Convergence criteria Is converged +Maximum Force: 0.005050 0.002850 No +RMS Force: 0.002630 0.001900 No +Maximum Displacement: 0.001012 0.003150 Yes +RMS Displacement: 0.000528 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 246 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9138 -0.5103 0.4606 +1 C 1.4050 0.1743 -0.0211 +2 C -1.3098 0.9400 0.7697 +3 C 2.0722 -0.3983 1.2218 +4 C 2.3676 0.3517 -1.1840 +5 N 0.2575 -0.6532 -0.4072 +6 N -2.0756 -1.1345 -0.1844 +7 O -1.8241 1.5650 -0.3870 +8 H -2.4982 0.9498 -0.7120 +9 H -0.0165 -0.3988 -1.3507 +10 H -0.7016 -1.0158 1.4073 +11 H 1.0731 1.1877 0.2205 +12 H -2.4365 -1.9067 0.3567 +13 H -1.8257 -1.5033 -1.0925 +14 H -0.4610 1.5334 1.1021 +15 H -2.0392 0.9392 1.5871 +16 H 2.8899 0.2459 1.5471 +17 H 1.8236 0.6601 -2.0799 +18 H 2.4641 -1.3985 1.0290 +19 H 1.3645 -0.4691 2.0500 +20 H 3.0664 1.1541 -0.9422 +21 H 2.9381 -0.5489 -1.4124 + + +Energy: -383.646621 Convergence criteria Is converged +Maximum Force: 0.005038 0.002850 No +RMS Force: 0.002621 0.001900 No +Maximum Displacement: 0.001010 0.003150 Yes +RMS Displacement: 0.000526 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 247 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9138 -0.5103 0.4607 +1 C 1.4050 0.1746 -0.0210 +2 C -1.3102 0.9399 0.7698 +3 C 2.0722 -0.3982 1.2217 +4 C 2.3677 0.3515 -1.1841 +5 N 0.2574 -0.6527 -0.4073 +6 N -2.0755 -1.1347 -0.1845 +7 O -1.8242 1.5651 -0.3869 +8 H -2.4983 0.9500 -0.7122 +9 H -0.0167 -0.3978 -1.3506 +10 H -0.7015 -1.0157 1.4073 +11 H 1.0734 1.1881 0.2206 +12 H -2.4365 -1.9067 0.3568 +13 H -1.8252 -1.5039 -1.0923 +14 H -0.4616 1.5334 1.1027 +15 H -2.0400 0.9388 1.5869 +16 H 2.8902 0.2458 1.5470 +17 H 1.8238 0.6599 -2.0800 +18 H 2.4640 -1.3984 1.0287 +19 H 1.3647 -0.4691 2.0501 +20 H 3.0670 1.1535 -0.9425 +21 H 2.9377 -0.5495 -1.4122 + + +Energy: -383.646651 Convergence criteria Is converged +Maximum Force: 0.005025 0.002850 No +RMS Force: 0.002613 0.001900 No +Maximum Displacement: 0.001008 0.003150 Yes +RMS Displacement: 0.000524 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 248 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9139 -0.5102 0.4607 +1 C 1.4051 0.1749 -0.0210 +2 C -1.3106 0.9398 0.7699 +3 C 2.0723 -0.3981 1.2216 +4 C 2.3678 0.3513 -1.1841 +5 N 0.2574 -0.6522 -0.4074 +6 N -2.0753 -1.1349 -0.1846 +7 O -1.8242 1.5652 -0.3869 +8 H -2.4983 0.9503 -0.7125 +9 H -0.0169 -0.3968 -1.3505 +10 H -0.7013 -1.0156 1.4073 +11 H 1.0736 1.1885 0.2207 +12 H -2.4364 -1.9067 0.3569 +13 H -1.8246 -1.5045 -1.0921 +14 H -0.4621 1.5333 1.1032 +15 H -2.0408 0.9384 1.5867 +16 H 2.8904 0.2458 1.5469 +17 H 1.8240 0.6598 -2.0801 +18 H 2.4640 -1.3983 1.0284 +19 H 1.3650 -0.4690 2.0501 +20 H 3.0675 1.1529 -0.9427 +21 H 2.9372 -0.5501 -1.4120 + + +Energy: -383.646681 Convergence criteria Is converged +Maximum Force: 0.005013 0.002850 No +RMS Force: 0.002605 0.001900 No +Maximum Displacement: 0.001005 0.003150 Yes +RMS Displacement: 0.000523 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 249 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9139 -0.5101 0.4607 +1 C 1.4051 0.1752 -0.0209 +2 C -1.3110 0.9398 0.7701 +3 C 2.0724 -0.3981 1.2215 +4 C 2.3679 0.3511 -1.1841 +5 N 0.2573 -0.6516 -0.4074 +6 N -2.0751 -1.1351 -0.1847 +7 O -1.8243 1.5653 -0.3868 +8 H -2.4984 0.9505 -0.7127 +9 H -0.0171 -0.3958 -1.3504 +10 H -0.7011 -1.0156 1.4073 +11 H 1.0739 1.1889 0.2207 +12 H -2.4364 -1.9067 0.3570 +13 H -1.8241 -1.5052 -1.0920 +14 H -0.4627 1.5332 1.1038 +15 H -2.0415 0.9381 1.5865 +16 H 2.8907 0.2457 1.5467 +17 H 1.8243 0.6596 -2.0802 +18 H 2.4639 -1.3982 1.0280 +19 H 1.3652 -0.4690 2.0501 +20 H 3.0681 1.1523 -0.9429 +21 H 2.9367 -0.5507 -1.4119 + + +Energy: -383.646711 Convergence criteria Is converged +Maximum Force: 0.005001 0.002850 No +RMS Force: 0.002596 0.001900 No +Maximum Displacement: 0.001003 0.003150 Yes +RMS Displacement: 0.000521 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 250 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9139 -0.5100 0.4607 +1 C 1.4052 0.1755 -0.0209 +2 C -1.3114 0.9397 0.7702 +3 C 2.0725 -0.3980 1.2214 +4 C 2.3679 0.3509 -1.1841 +5 N 0.2572 -0.6511 -0.4075 +6 N -2.0750 -1.1353 -0.1849 +7 O -1.8244 1.5654 -0.3867 +8 H -2.4984 0.9507 -0.7129 +9 H -0.0172 -0.3948 -1.3503 +10 H -0.7010 -1.0155 1.4072 +11 H 1.0742 1.1893 0.2208 +12 H -2.4364 -1.9066 0.3571 +13 H -1.8235 -1.5058 -1.0918 +14 H -0.4633 1.5332 1.1044 +15 H -2.0423 0.9377 1.5863 +16 H 2.8909 0.2456 1.5466 +17 H 1.8245 0.6595 -2.0803 +18 H 2.4639 -1.3982 1.0277 +19 H 1.3655 -0.4690 2.0502 +20 H 3.0686 1.1518 -0.9432 +21 H 2.9363 -0.5514 -1.4117 + + +Energy: -383.646741 Convergence criteria Is converged +Maximum Force: 0.004989 0.002850 No +RMS Force: 0.002588 0.001900 No +Maximum Displacement: 0.001000 0.003150 Yes +RMS Displacement: 0.000519 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 251 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9140 -0.5099 0.4607 +1 C 1.4052 0.1758 -0.0208 +2 C -1.3118 0.9396 0.7703 +3 C 2.0726 -0.3979 1.2214 +4 C 2.3680 0.3506 -1.1841 +5 N 0.2572 -0.6506 -0.4076 +6 N -2.0748 -1.1355 -0.1850 +7 O -1.8244 1.5655 -0.3867 +8 H -2.4984 0.9510 -0.7131 +9 H -0.0174 -0.3938 -1.3502 +10 H -0.7008 -1.0154 1.4072 +11 H 1.0744 1.1897 0.2209 +12 H -2.4363 -1.9066 0.3572 +13 H -1.8230 -1.5064 -1.0916 +14 H -0.4639 1.5331 1.1050 +15 H -2.0431 0.9374 1.5861 +16 H 2.8912 0.2455 1.5465 +17 H 1.8247 0.6593 -2.0804 +18 H 2.4638 -1.3981 1.0274 +19 H 1.3657 -0.4689 2.0502 +20 H 3.0692 1.1512 -0.9434 +21 H 2.9358 -0.5520 -1.4115 + + +Energy: -383.646770 Convergence criteria Is converged +Maximum Force: 0.004977 0.002850 No +RMS Force: 0.002580 0.001900 No +Maximum Displacement: 0.000998 0.003150 Yes +RMS Displacement: 0.000518 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 252 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9140 -0.5099 0.4607 +1 C 1.4053 0.1761 -0.0208 +2 C -1.3122 0.9395 0.7705 +3 C 2.0727 -0.3978 1.2213 +4 C 2.3681 0.3504 -1.1842 +5 N 0.2571 -0.6501 -0.4076 +6 N -2.0746 -1.1357 -0.1851 +7 O -1.8245 1.5656 -0.3866 +8 H -2.4984 0.9512 -0.7133 +9 H -0.0176 -0.3928 -1.3501 +10 H -0.7007 -1.0153 1.4072 +11 H 1.0747 1.1901 0.2210 +12 H -2.4363 -1.9066 0.3574 +13 H -1.8225 -1.5070 -1.0915 +14 H -0.4645 1.5331 1.1056 +15 H -2.0438 0.9370 1.5860 +16 H 2.8914 0.2454 1.5463 +17 H 1.8249 0.6591 -2.0804 +18 H 2.4638 -1.3980 1.0270 +19 H 1.3659 -0.4689 2.0502 +20 H 3.0698 1.1506 -0.9436 +21 H 2.9354 -0.5526 -1.4114 + + +Energy: -383.646799 Convergence criteria Is converged +Maximum Force: 0.004965 0.002850 No +RMS Force: 0.002572 0.001900 No +Maximum Displacement: 0.000995 0.003150 Yes +RMS Displacement: 0.000516 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 253 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9140 -0.5098 0.4608 +1 C 1.4053 0.1765 -0.0208 +2 C -1.3126 0.9395 0.7706 +3 C 2.0728 -0.3977 1.2212 +4 C 2.3682 0.3502 -1.1842 +5 N 0.2570 -0.6496 -0.4077 +6 N -2.0745 -1.1359 -0.1852 +7 O -1.8245 1.5657 -0.3865 +8 H -2.4985 0.9514 -0.7136 +9 H -0.0178 -0.3918 -1.3501 +10 H -0.7005 -1.0153 1.4072 +11 H 1.0750 1.1906 0.2211 +12 H -2.4363 -1.9066 0.3575 +13 H -1.8219 -1.5076 -1.0913 +14 H -0.4650 1.5330 1.1061 +15 H -2.0446 0.9366 1.5858 +16 H 2.8917 0.2453 1.5462 +17 H 1.8251 0.6590 -2.0805 +18 H 2.4637 -1.3979 1.0267 +19 H 1.3662 -0.4688 2.0503 +20 H 3.0703 1.1500 -0.9439 +21 H 2.9349 -0.5532 -1.4112 + + +Energy: -383.646828 Convergence criteria Is converged +Maximum Force: 0.004953 0.002850 No +RMS Force: 0.002564 0.001900 No +Maximum Displacement: 0.000993 0.003150 Yes +RMS Displacement: 0.000514 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 254 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9141 -0.5097 0.4608 +1 C 1.4053 0.1768 -0.0207 +2 C -1.3130 0.9394 0.7707 +3 C 2.0729 -0.3977 1.2211 +4 C 2.3682 0.3500 -1.1842 +5 N 0.2569 -0.6491 -0.4078 +6 N -2.0743 -1.1360 -0.1853 +7 O -1.8246 1.5658 -0.3865 +8 H -2.4985 0.9517 -0.7138 +9 H -0.0180 -0.3908 -1.3500 +10 H -0.7004 -1.0152 1.4071 +11 H 1.0752 1.1910 0.2211 +12 H -2.4362 -1.9066 0.3576 +13 H -1.8214 -1.5082 -1.0911 +14 H -0.4656 1.5330 1.1067 +15 H -2.0453 0.9363 1.5856 +16 H 2.8919 0.2452 1.5461 +17 H 1.8254 0.6588 -2.0806 +18 H 2.4637 -1.3979 1.0264 +19 H 1.3664 -0.4688 2.0503 +20 H 3.0709 1.1495 -0.9441 +21 H 2.9344 -0.5538 -1.4110 + + +Energy: -383.646857 Convergence criteria Is converged +Maximum Force: 0.004941 0.002850 No +RMS Force: 0.002556 0.001900 No +Maximum Displacement: 0.000991 0.003150 Yes +RMS Displacement: 0.000513 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 255 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9141 -0.5096 0.4608 +1 C 1.4054 0.1771 -0.0207 +2 C -1.3134 0.9393 0.7709 +3 C 2.0729 -0.3976 1.2210 +4 C 2.3683 0.3498 -1.1842 +5 N 0.2569 -0.6486 -0.4078 +6 N -2.0742 -1.1362 -0.1854 +7 O -1.8246 1.5659 -0.3864 +8 H -2.4985 0.9519 -0.7140 +9 H -0.0182 -0.3898 -1.3499 +10 H -0.7002 -1.0151 1.4071 +11 H 1.0755 1.1913 0.2212 +12 H -2.4362 -1.9066 0.3577 +13 H -1.8208 -1.5088 -1.0910 +14 H -0.4662 1.5329 1.1073 +15 H -2.0460 0.9359 1.5854 +16 H 2.8922 0.2451 1.5459 +17 H 1.8256 0.6587 -2.0807 +18 H 2.4636 -1.3978 1.0261 +19 H 1.3666 -0.4688 2.0503 +20 H 3.0714 1.1489 -0.9443 +21 H 2.9340 -0.5544 -1.4109 + + +Energy: -383.646886 Convergence criteria Is converged +Maximum Force: 0.004929 0.002850 No +RMS Force: 0.002548 0.001900 No +Maximum Displacement: 0.000988 0.003150 Yes +RMS Displacement: 0.000511 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 256 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9141 -0.5095 0.4608 +1 C 1.4054 0.1774 -0.0206 +2 C -1.3138 0.9393 0.7710 +3 C 2.0730 -0.3975 1.2209 +4 C 2.3684 0.3496 -1.1842 +5 N 0.2568 -0.6481 -0.4079 +6 N -2.0740 -1.1364 -0.1855 +7 O -1.8247 1.5660 -0.3863 +8 H -2.4985 0.9521 -0.7142 +9 H -0.0184 -0.3888 -1.3498 +10 H -0.7000 -1.0151 1.4071 +11 H 1.0758 1.1917 0.2213 +12 H -2.4362 -1.9065 0.3578 +13 H -1.8203 -1.5094 -1.0908 +14 H -0.4667 1.5328 1.1079 +15 H -2.0468 0.9356 1.5853 +16 H 2.8924 0.2450 1.5458 +17 H 1.8258 0.6586 -2.0808 +18 H 2.4636 -1.3977 1.0257 +19 H 1.3669 -0.4687 2.0504 +20 H 3.0720 1.1483 -0.9445 +21 H 2.9335 -0.5549 -1.4107 + + +Energy: -383.646915 Convergence criteria Is converged +Maximum Force: 0.004917 0.002850 No +RMS Force: 0.002540 0.001900 No +Maximum Displacement: 0.000986 0.003150 Yes +RMS Displacement: 0.000510 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 256 + + + Coordinates +---------------------------------------------------------------------- +0 C -0.9141 -0.5095 0.4608 +1 C 1.4054 0.1774 -0.0206 +2 C -1.3138 0.9393 0.7710 +3 C 2.0730 -0.3975 1.2209 +4 C 2.3684 0.3496 -1.1842 +5 N 0.2568 -0.6481 -0.4079 +6 N -2.0740 -1.1364 -0.1855 +7 O -1.8247 1.5660 -0.3863 +8 H -2.4985 0.9521 -0.7142 +9 H -0.0184 -0.3888 -1.3498 +10 H -0.7000 -1.0151 1.4071 +11 H 1.0758 1.1917 0.2213 +12 H -2.4362 -1.9065 0.3578 +13 H -1.8203 -1.5094 -1.0908 +14 H -0.4667 1.5328 1.1079 +15 H -2.0468 0.9356 1.5853 +16 H 2.8924 0.2450 1.5458 +17 H 1.8258 0.6586 -2.0808 +18 H 2.4636 -1.3977 1.0257 +19 H 1.3669 -0.4687 2.0504 +20 H 3.0720 1.1483 -0.9445 +21 H 2.9335 -0.5549 -1.4107 + + +Energy: -383.646915 Convergence criteria Is converged +Maximum Force: 0.004917 0.002850 No +RMS Force: 0.002540 0.001900 No +Maximum Displacement: 0.000986 0.003150 Yes +RMS Displacement: 0.000510 0.002100 Yes + +SD did NOT converge after 256 iterations. Final frame written to /home/user/software/MAPLE/example/opt/sd/inp_nodiis_opt.xyz +Complete trajectory written to /home/user/software/MAPLE/example/opt/sd/inp_nodiis_traj.xyz + + + +Program started: 2026-02-02 21:40:16 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 0.146 s ( 0.8 %) + Settings Parsing.................................... 0.145 s ( 99.3 %) + Coordinate Section Parsing.......................... 0.000 s ( 0.2 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 3.247 s ( 18.7 %) +Job Dispatching..................................... 13.924 s ( 80.4 %) + Optimization........................................ 13.923 s ( 100.0 %) +====================================================================== +Total wall time: 17.316 s +Total CPU time: 302.895 s +====================================================================== + +Program ended: 2026-02-02 21:40:34 +TOTAL RUN TIME: 0 days 0 hours 0 minutes 17 seconds 316 msec diff --git a/example/opt/sd/inp_nodiis_opt.xyz b/example/opt/sd/inp_nodiis_opt.xyz new file mode 100644 index 0000000..9d2e2e9 --- /dev/null +++ b/example/opt/sd/inp_nodiis_opt.xyz @@ -0,0 +1,24 @@ +22 +Image 0 Energy = -383.6469145092 +C -0.9141083822 -0.5095367693 0.4608093569 +C 1.4054110565 0.1773666885 -0.0206401070 +C -1.3137907355 0.9392507811 0.7709916166 +C 2.0730224225 -0.3975063008 1.2209406662 +C 2.3683841094 0.3495860868 -1.1842443927 +N 0.2568021097 -0.6481223607 -0.4079160079 +N -2.0739933783 -1.1363985215 -0.1854892525 +O -1.8246999899 1.5660354630 -0.3863215724 +H -2.4985376106 0.9521214213 -0.7142059851 +H -0.0183856462 -0.3888249495 -1.3497726797 +H -0.7000309627 -1.0150689999 1.4070649883 +H 1.0757648489 1.1917428455 0.2212814022 +H -2.4361777287 -1.9065260825 0.3577844547 +H -1.8203077579 -1.5094152477 -1.0907933596 +H -0.4667405538 1.5328489347 1.1078565066 +H -2.0467851813 0.9355749138 1.5852626431 +H 2.8923933840 0.2450434049 1.5457879208 +H 1.8257822939 0.6585512702 -2.0807691852 +H 2.4635558480 -1.3977271474 1.0257330241 +H 1.3668752490 -0.4687317086 2.0503590800 +H 3.0719560053 1.1483223280 -0.9445397922 +H 2.9335176095 -0.5549460488 -1.4107143238 diff --git a/example/opt/sd/inp_nodiis_traj.xyz b/example/opt/sd/inp_nodiis_traj.xyz new file mode 100644 index 0000000..c2723e2 --- /dev/null +++ b/example/opt/sd/inp_nodiis_traj.xyz @@ -0,0 +1,6168 @@ +22 +Image 0 Energy = -383.5281735566 +C -0.7781260000 -1.0675610000 0.3210590000 +C 1.3025530000 0.0521200000 -0.0282990000 +C -0.9719930000 1.4562490000 0.8236570000 +C 1.9812290000 -0.4184330000 1.2501750000 +C 2.2640330000 0.4351680000 -1.1331070000 +N 0.2911640000 -0.8768210000 -0.5003990000 +N -2.0191630000 -1.3720060000 -0.2331120000 +O -1.6647340000 1.6302230000 -0.4018370000 +H -2.2586320000 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University of Pittsburgh. All rights reserved. * +* Licensed under CC BY 4.0 for academic use. * +* * +* Principal Developer: Xujian Wang * +* * +********************************************************************** + + +Parsing # commands... +Global parameter: model = uma +Task set to 'opt' +Global parameter: device = gpu0 +Parsed configuration: +---------------------------------------- +Task: opt +model : uma +method : sdcg +device : gpu0 + + Coordinates +********************************************************************** + +Group 1 (inline) +-------------------- +1 C -0.778126 -1.067561 0.321059 +2 C 1.302553 0.052120 -0.028299 +3 C -0.971993 1.456249 0.823657 +4 C 1.981229 -0.418433 1.250175 +5 C 2.264033 0.435168 -1.133107 +6 N 0.291164 -0.876821 -0.500399 +7 N -2.019163 -1.372006 -0.233112 +8 O -1.664734 1.630223 -0.401837 +9 H -2.258632 0.870139 -0.475899 +10 H 0.027849 -0.678312 -1.458495 +11 H -0.609759 -1.367856 1.341178 +12 H 0.681264 0.918300 0.286941 +13 H -2.573263 -2.057361 0.257412 +14 H -2.052428 -1.504542 -1.233823 +15 H -0.368993 2.351392 0.991747 +16 H -1.639609 1.294215 1.674653 +17 H 2.764449 0.291462 1.522846 +18 H 1.725114 0.730695 -2.037794 +19 H 2.435593 -1.406098 1.134215 +20 H 1.273005 -0.447224 2.080579 +21 H 2.850345 1.298697 -0.814322 +22 H 2.960009 -0.368806 -1.388910 + +====================================================================== +SDCG Parameters +====================================================================== +mode: SD+CG +max_step: 0.2 +max_iter: 256 +sd_enabled: True +cg_enabled: True +sd_max_iter: 50 +cg_switch_fmax: 0.0 +cg_restart_thresh: 0.2 +cg_beta_method: prp+ +diis_enabled: True +diis_store_every: 5 +diis_memory: 6 +write_traj: False +traj_every: 1 +verbose: 1 +====================================================================== + + Auto cg_switch_fmax = 0.024294 (0.5 * initial max_f = 0.048587) + +---------------------------------------------------------------------- + Iteration: 1 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7788 -1.0578 0.3220 +1 C 1.3046 0.0514 -0.0285 +2 C -0.9796 1.4494 0.8249 +3 C 1.9817 -0.4190 1.2489 +4 C 2.2650 0.4341 -1.1335 +5 N 0.2922 -0.8786 -0.5009 +6 N -2.0170 -1.3711 -0.2321 +7 O -1.6648 1.6300 -0.4014 +8 H -2.2584 0.8708 -0.4762 +9 H 0.0276 -0.6779 -1.4580 +10 H -0.6097 -1.3683 1.3410 +11 H 0.6825 0.9184 0.2859 +12 H -2.5728 -2.0567 0.2575 +13 H -2.0518 -1.5045 -1.2335 +14 H -0.3685 2.3500 0.9916 +15 H -1.6403 1.2956 1.6743 +16 H 2.7643 0.2912 1.5228 +17 H 1.7252 0.7306 -2.0375 +18 H 2.4355 -1.4060 1.1342 +19 H 1.2729 -0.4474 2.0803 +20 H 2.8504 1.2983 -0.8144 +21 H 2.9598 -0.3688 -1.3889 + + +Energy: -383.529243 Convergence criteria Is converged +Maximum Force: 0.047339 0.002850 No +RMS Force: 0.014253 0.001900 No +Maximum Displacement: 0.009717 0.003150 No +RMS Displacement: 0.003254 0.002100 No + +---------------------------------------------------------------------- + Iteration: 2 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7795 -1.0484 0.3238 +1 C 1.3061 0.0510 -0.0289 +2 C -0.9843 1.4442 0.8253 +3 C 1.9821 -0.4194 1.2482 +4 C 2.2658 0.4335 -1.1339 +5 N 0.2934 -0.8801 -0.5012 +6 N -2.0154 -1.3702 -0.2316 +7 O -1.6652 1.6298 -0.4011 +8 H -2.2584 0.8712 -0.4768 +9 H 0.0273 -0.6776 -1.4577 +10 H -0.6096 -1.3685 1.3404 +11 H 0.6841 0.9182 0.2848 +12 H -2.5722 -2.0558 0.2577 +13 H -2.0510 -1.5043 -1.2329 +14 H -0.3690 2.3468 0.9913 +15 H -1.6422 1.2967 1.6750 +16 H 2.7642 0.2909 1.5227 +17 H 1.7253 0.7304 -2.0372 +18 H 2.4355 -1.4061 1.1341 +19 H 1.2730 -0.4476 2.0798 +20 H 2.8504 1.2980 -0.8144 +21 H 2.9598 -0.3690 -1.3890 + + +Energy: -383.530119 Convergence criteria Is converged +Maximum Force: 0.046188 0.002850 No +RMS Force: 0.013806 0.001900 No +Maximum Displacement: 0.009468 0.003150 No +RMS Displacement: 0.002851 0.002100 No + +---------------------------------------------------------------------- + Iteration: 3 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7803 -1.0391 0.3257 +1 C 1.3072 0.0506 -0.0294 +2 C -0.9879 1.4395 0.8254 +3 C 1.9825 -0.4197 1.2476 +4 C 2.2665 0.4330 -1.1343 +5 N 0.2946 -0.8813 -0.5013 +6 N -2.0140 -1.3693 -0.2311 +7 O -1.6659 1.6296 -0.4007 +8 H -2.2588 0.8714 -0.4776 +9 H 0.0271 -0.6771 -1.4573 +10 H -0.6096 -1.3686 1.3398 +11 H 0.6858 0.9179 0.2836 +12 H -2.5713 -2.0548 0.2579 +13 H -2.0501 -1.5040 -1.2322 +14 H -0.3697 2.3428 0.9910 +15 H -1.6447 1.2977 1.6760 +16 H 2.7642 0.2907 1.5226 +17 H 1.7254 0.7302 -2.0370 +18 H 2.4355 -1.4062 1.1341 +19 H 1.2731 -0.4478 2.0793 +20 H 2.8505 1.2976 -0.8145 +21 H 2.9599 -0.3694 -1.3892 + + +Energy: -383.530952 Convergence criteria Is converged +Maximum Force: 0.045056 0.002850 No +RMS Force: 0.013675 0.001900 No +Maximum Displacement: 0.009238 0.003150 No +RMS Displacement: 0.002761 0.002100 No + +---------------------------------------------------------------------- + Iteration: 4 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7810 -1.0301 0.3277 +1 C 1.3081 0.0504 -0.0299 +2 C -0.9909 1.4350 0.8253 +3 C 1.9828 -0.4200 1.2472 +4 C 2.2672 0.4327 -1.1346 +5 N 0.2957 -0.8823 -0.5013 +6 N -2.0128 -1.3682 -0.2306 +7 O -1.6666 1.6295 -0.4004 +8 H -2.2593 0.8715 -0.4786 +9 H 0.0269 -0.6767 -1.4569 +10 H -0.6095 -1.3685 1.3391 +11 H 0.6876 0.9176 0.2824 +12 H -2.5704 -2.0537 0.2582 +13 H -2.0492 -1.5037 -1.2315 +14 H -0.3706 2.3384 0.9906 +15 H -1.6473 1.2985 1.6771 +16 H 2.7641 0.2904 1.5225 +17 H 1.7255 0.7300 -2.0368 +18 H 2.4356 -1.4065 1.1340 +19 H 1.2732 -0.4480 2.0787 +20 H 2.8507 1.2972 -0.8146 +21 H 2.9601 -0.3698 -1.3894 + + +Energy: -383.531773 Convergence criteria Is converged +Maximum Force: 0.043947 0.002850 No +RMS Force: 0.013622 0.001900 No +Maximum Displacement: 0.009011 0.003150 No +RMS Displacement: 0.002735 0.002100 No + +---------------------------------------------------------------------- + Iteration: 5 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7818 -1.0213 0.3298 +1 C 1.3090 0.0501 -0.0304 +2 C -0.9937 1.4305 0.8253 +3 C 1.9831 -0.4203 1.2469 +4 C 2.2678 0.4323 -1.1349 +5 N 0.2967 -0.8831 -0.5013 +6 N -2.0118 -1.3669 -0.2301 +7 O -1.6675 1.6295 -0.4000 +8 H -2.2599 0.8716 -0.4796 +9 H 0.0267 -0.6763 -1.4565 +10 H -0.6095 -1.3684 1.3385 +11 H 0.6895 0.9174 0.2811 +12 H -2.5694 -2.0525 0.2585 +13 H -2.0481 -1.5034 -1.2309 +14 H -0.3714 2.3336 0.9903 +15 H -1.6500 1.2993 1.6782 +16 H 2.7642 0.2902 1.5224 +17 H 1.7257 0.7298 -2.0366 +18 H 2.4357 -1.4068 1.1339 +19 H 1.2733 -0.4482 2.0780 +20 H 2.8509 1.2969 -0.8147 +21 H 2.9604 -0.3703 -1.3896 + + +Energy: -383.532589 Convergence criteria Is converged +Maximum Force: 0.042870 0.002850 No +RMS Force: 0.013599 0.001900 No +Maximum Displacement: 0.008789 0.003150 No +RMS Displacement: 0.002724 0.002100 No + +---------------------------------------------------------------------- + Iteration: 6 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7826 -1.0128 0.3318 +1 C 1.3098 0.0499 -0.0309 +2 C -0.9964 1.4260 0.8251 +3 C 1.9835 -0.4205 1.2465 +4 C 2.2685 0.4320 -1.1352 +5 N 0.2976 -0.8838 -0.5011 +6 N -2.0108 -1.3655 -0.2296 +7 O -1.6685 1.6294 -0.3997 +8 H -2.2607 0.8716 -0.4807 +9 H 0.0266 -0.6759 -1.4561 +10 H -0.6095 -1.3681 1.3379 +11 H 0.6915 0.9171 0.2798 +12 H -2.5683 -2.0514 0.2589 +13 H -2.0470 -1.5030 -1.2302 +14 H -0.3721 2.3286 0.9900 +15 H -1.6528 1.3001 1.6792 +16 H 2.7642 0.2900 1.5224 +17 H 1.7258 0.7296 -2.0364 +18 H 2.4359 -1.4071 1.1338 +19 H 1.2734 -0.4484 2.0774 +20 H 2.8511 1.2966 -0.8148 +21 H 2.9607 -0.3708 -1.3898 + + +Energy: -383.533402 Convergence criteria Is converged +Maximum Force: 0.041832 0.002850 No +RMS Force: 0.013595 0.001900 No +Maximum Displacement: 0.008574 0.003150 No +RMS Displacement: 0.002720 0.002100 No + +---------------------------------------------------------------------- + Iteration: 7 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7835 -1.0044 0.3338 +1 C 1.3105 0.0497 -0.0314 +2 C -0.9991 1.4214 0.8250 +3 C 1.9838 -0.4208 1.2462 +4 C 2.2691 0.4317 -1.1355 +5 N 0.2985 -0.8844 -0.5010 +6 N -2.0100 -1.3639 -0.2291 +7 O -1.6696 1.6293 -0.3992 +8 H -2.2615 0.8716 -0.4820 +9 H 0.0265 -0.6755 -1.4556 +10 H -0.6095 -1.3677 1.3373 +11 H 0.6936 0.9170 0.2785 +12 H -2.5672 -2.0501 0.2593 +13 H -2.0459 -1.5026 -1.2295 +14 H -0.3727 2.3233 0.9897 +15 H -1.6555 1.3007 1.6801 +16 H 2.7643 0.2897 1.5223 +17 H 1.7259 0.7294 -2.0363 +18 H 2.4360 -1.4073 1.1337 +19 H 1.2735 -0.4486 2.0768 +20 H 2.8514 1.2963 -0.8149 +21 H 2.9610 -0.3713 -1.3901 + + +Energy: -383.534216 Convergence criteria Is converged +Maximum Force: 0.040846 0.002850 No +RMS Force: 0.013605 0.001900 No +Maximum Displacement: 0.008366 0.003150 No +RMS Displacement: 0.002719 0.002100 No + +---------------------------------------------------------------------- + Iteration: 8 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7843 -0.9962 0.3358 +1 C 1.3113 0.0495 -0.0318 +2 C -1.0018 1.4169 0.8248 +3 C 1.9842 -0.4210 1.2459 +4 C 2.2698 0.4314 -1.1358 +5 N 0.2992 -0.8849 -0.5007 +6 N -2.0092 -1.3622 -0.2285 +7 O -1.6707 1.6292 -0.3988 +8 H -2.2625 0.8716 -0.4833 +9 H 0.0265 -0.6750 -1.4551 +10 H -0.6095 -1.3672 1.3368 +11 H 0.6958 0.9168 0.2772 +12 H -2.5660 -2.0488 0.2598 +13 H -2.0447 -1.5022 -1.2288 +14 H -0.3733 2.3179 0.9895 +15 H -1.6583 1.3012 1.6810 +16 H 2.7645 0.2895 1.5223 +17 H 1.7261 0.7292 -2.0362 +18 H 2.4362 -1.4077 1.1336 +19 H 1.2736 -0.4489 2.0763 +20 H 2.8518 1.2961 -0.8150 +21 H 2.9613 -0.3717 -1.3904 + + +Energy: -383.535030 Convergence criteria Is converged +Maximum Force: 0.039920 0.002850 No +RMS Force: 0.013630 0.001900 No +Maximum Displacement: 0.008169 0.003150 No +RMS Displacement: 0.002721 0.002100 No + +---------------------------------------------------------------------- + Iteration: 9 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7852 -0.9882 0.3378 +1 C 1.3120 0.0493 -0.0323 +2 C -1.0046 1.4124 0.8246 +3 C 1.9846 -0.4212 1.2456 +4 C 2.2704 0.4311 -1.1361 +5 N 0.2999 -0.8853 -0.5004 +6 N -2.0086 -1.3603 -0.2280 +7 O -1.6720 1.6291 -0.3983 +8 H -2.2635 0.8715 -0.4847 +9 H 0.0264 -0.6746 -1.4546 +10 H -0.6095 -1.3665 1.3363 +11 H 0.6981 0.9168 0.2759 +12 H -2.5647 -2.0475 0.2603 +13 H -2.0434 -1.5017 -1.2281 +14 H -0.3738 2.3123 0.9892 +15 H -1.6611 1.3017 1.6818 +16 H 2.7646 0.2893 1.5223 +17 H 1.7263 0.7290 -2.0361 +18 H 2.4363 -1.4080 1.1334 +19 H 1.2737 -0.4491 2.0757 +20 H 2.8522 1.2958 -0.8151 +21 H 2.9616 -0.3722 -1.3907 + + +Energy: -383.535849 Convergence criteria Is converged +Maximum Force: 0.039064 0.002850 No +RMS Force: 0.013670 0.001900 No +Maximum Displacement: 0.007984 0.003150 No +RMS Displacement: 0.002726 0.002100 No + +---------------------------------------------------------------------- + Iteration: 10 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7860 -0.9804 0.3397 +1 C 1.3128 0.0492 -0.0327 +2 C -1.0073 1.4078 0.8244 +3 C 1.9850 -0.4214 1.2454 +4 C 2.2711 0.4308 -1.1364 +5 N 0.3005 -0.8856 -0.5001 +6 N -2.0081 -1.3582 -0.2274 +7 O -1.6732 1.6289 -0.3978 +8 H -2.2646 0.8715 -0.4861 +9 H 0.0264 -0.6741 -1.4540 +10 H -0.6095 -1.3658 1.3358 +11 H 0.7004 0.9168 0.2745 +12 H -2.5634 -2.0462 0.2608 +13 H -2.0420 -1.5013 -1.2273 +14 H -0.3742 2.3065 0.9890 +15 H -1.6639 1.3020 1.6825 +16 H 2.7648 0.2891 1.5223 +17 H 1.7264 0.7288 -2.0361 +18 H 2.4365 -1.4083 1.1333 +19 H 1.2738 -0.4493 2.0751 +20 H 2.8526 1.2955 -0.8153 +21 H 2.9620 -0.3727 -1.3910 + + +Energy: -383.536673 Convergence criteria Is converged +Maximum Force: 0.038286 0.002850 No +RMS Force: 0.013727 0.001900 No +Maximum Displacement: 0.007813 0.003150 No +RMS Displacement: 0.002734 0.002100 No + +---------------------------------------------------------------------- + Iteration: 11 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7869 -0.9728 0.3417 +1 C 1.3135 0.0491 -0.0332 +2 C -1.0101 1.4032 0.8242 +3 C 1.9854 -0.4216 1.2451 +4 C 2.2717 0.4305 -1.1367 +5 N 0.3011 -0.8858 -0.4998 +6 N -2.0077 -1.3561 -0.2269 +7 O -1.6745 1.6287 -0.3973 +8 H -2.2657 0.8714 -0.4877 +9 H 0.0264 -0.6737 -1.4535 +10 H -0.6096 -1.3650 1.3353 +11 H 0.7028 0.9169 0.2731 +12 H -2.5621 -2.0448 0.2614 +13 H -2.0407 -1.5008 -1.2266 +14 H -0.3745 2.3006 0.9888 +15 H -1.6667 1.3023 1.6831 +16 H 2.7650 0.2890 1.5223 +17 H 1.7266 0.7286 -2.0360 +18 H 2.4366 -1.4086 1.1332 +19 H 1.2739 -0.4496 2.0745 +20 H 2.8530 1.2953 -0.8154 +21 H 2.9623 -0.3732 -1.3913 + + +Energy: -383.537504 Convergence criteria Is converged +Maximum Force: 0.037591 0.002850 No +RMS Force: 0.013800 0.001900 No +Maximum Displacement: 0.007657 0.003150 No +RMS Displacement: 0.002745 0.002100 No + +---------------------------------------------------------------------- + Iteration: 12 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7877 -0.9653 0.3436 +1 C 1.3143 0.0490 -0.0336 +2 C -1.0129 1.3986 0.8239 +3 C 1.9858 -0.4218 1.2448 +4 C 2.2724 0.4303 -1.1370 +5 N 0.3016 -0.8860 -0.4994 +6 N -2.0074 -1.3537 -0.2263 +7 O -1.6759 1.6285 -0.3968 +8 H -2.2670 0.8713 -0.4892 +9 H 0.0265 -0.6733 -1.4529 +10 H -0.6097 -1.3641 1.3349 +11 H 0.7053 0.9171 0.2718 +12 H -2.5607 -2.0434 0.2620 +13 H -2.0392 -1.5003 -1.2258 +14 H -0.3748 2.2946 0.9885 +15 H -1.6695 1.3024 1.6837 +16 H 2.7653 0.2888 1.5223 +17 H 1.7268 0.7284 -2.0360 +18 H 2.4368 -1.4089 1.1330 +19 H 1.2740 -0.4498 2.0740 +20 H 2.8535 1.2951 -0.8156 +21 H 2.9627 -0.3737 -1.3916 + + +Energy: -383.538344 Convergence criteria Is converged +Maximum Force: 0.036984 0.002850 No +RMS Force: 0.013890 0.001900 No +Maximum Displacement: 0.007518 0.003150 No +RMS Displacement: 0.002760 0.002100 No + +---------------------------------------------------------------------- + Iteration: 13 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7886 -0.9579 0.3456 +1 C 1.3150 0.0489 -0.0339 +2 C -1.0158 1.3939 0.8236 +3 C 1.9862 -0.4220 1.2446 +4 C 2.2731 0.4300 -1.1373 +5 N 0.3020 -0.8861 -0.4989 +6 N -2.0072 -1.3513 -0.2257 +7 O -1.6774 1.6282 -0.3963 +8 H -2.2683 0.8712 -0.4909 +9 H 0.0265 -0.6728 -1.4524 +10 H -0.6098 -1.3631 1.3345 +11 H 0.7078 0.9174 0.2704 +12 H -2.5593 -2.0420 0.2626 +13 H -2.0378 -1.4997 -1.2250 +14 H -0.3749 2.2884 0.9883 +15 H -1.6723 1.3025 1.6843 +16 H 2.7655 0.2886 1.5223 +17 H 1.7270 0.7282 -2.0360 +18 H 2.4370 -1.4091 1.1329 +19 H 1.2741 -0.4501 2.0734 +20 H 2.8539 1.2948 -0.8157 +21 H 2.9630 -0.3741 -1.3919 + + +Energy: -383.539196 Convergence criteria Is converged +Maximum Force: 0.036467 0.002850 No +RMS Force: 0.013997 0.001900 No +Maximum Displacement: 0.007397 0.003150 No +RMS Displacement: 0.002778 0.002100 No + +---------------------------------------------------------------------- + Iteration: 14 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7895 -0.9506 0.3475 +1 C 1.3157 0.0488 -0.0343 +2 C -1.0186 1.3892 0.8233 +3 C 1.9866 -0.4222 1.2444 +4 C 2.2737 0.4297 -1.1376 +5 N 0.3024 -0.8862 -0.4985 +6 N -2.0071 -1.3488 -0.2250 +7 O -1.6788 1.6279 -0.3958 +8 H -2.2696 0.8710 -0.4925 +9 H 0.0265 -0.6723 -1.4518 +10 H -0.6100 -1.3620 1.3341 +11 H 0.7104 0.9177 0.2690 +12 H -2.5579 -2.0405 0.2632 +13 H -2.0362 -1.4992 -1.2242 +14 H -0.3751 2.2820 0.9882 +15 H -1.6751 1.3024 1.6848 +16 H 2.7658 0.2884 1.5223 +17 H 1.7273 0.7280 -2.0360 +18 H 2.4372 -1.4094 1.1327 +19 H 1.2742 -0.4504 2.0729 +20 H 2.8544 1.2946 -0.8159 +21 H 2.9634 -0.3746 -1.3922 + + +Energy: -383.540062 Convergence criteria Is converged +Maximum Force: 0.036041 0.002850 No +RMS Force: 0.014120 0.001900 No +Maximum Displacement: 0.007293 0.003150 No +RMS Displacement: 0.002799 0.002100 No + +---------------------------------------------------------------------- + Iteration: 15 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7731 -1.0668 0.3137 +1 C 1.3026 0.0480 -0.0294 +2 C -0.9635 1.4790 0.8318 +3 C 1.9775 -0.4197 1.2474 +4 C 2.2610 0.4340 -1.1317 +5 N 0.3024 -0.8931 -0.5111 +6 N -1.9978 -1.4120 -0.2380 +7 O -1.6447 1.6365 -0.4075 +8 H -2.2360 0.8752 -0.4541 +9 H 0.0238 -0.6814 -1.4642 +10 H -0.6052 -1.3941 1.3374 +11 H 0.6545 0.9033 0.2953 +12 H -2.5888 -2.0712 0.2488 +13 H -2.0701 -1.5114 -1.2414 +14 H -0.3821 2.4167 0.9900 +15 H -1.6227 1.3142 1.6829 +16 H 2.7579 0.2912 1.5206 +17 H 1.7218 0.7321 -2.0338 +18 H 2.4333 -1.4042 1.1364 +19 H 1.2718 -0.4449 2.0820 +20 H 2.8416 1.2982 -0.8115 +21 H 2.9558 -0.3661 -1.3851 + + +Energy: -383.525411 Convergence criteria Is converged +Maximum Force: 0.029397 0.002850 No +RMS Force: 0.011853 0.001900 No +Maximum Displacement: 0.134682 0.003150 No +RMS Displacement: 0.054713 0.002100 No + +---------------------------------------------------------------------- + Iteration: 16 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7728 -1.0621 0.3170 +1 C 1.3030 0.0477 -0.0300 +2 C -0.9666 1.4776 0.8314 +3 C 1.9778 -0.4199 1.2471 +4 C 2.2614 0.4340 -1.1318 +5 N 0.3016 -0.8931 -0.5099 +6 N -1.9984 -1.4108 -0.2384 +7 O -1.6451 1.6359 -0.4056 +8 H -2.2365 0.8755 -0.4554 +9 H 0.0242 -0.6811 -1.4635 +10 H -0.6052 -1.3931 1.3348 +11 H 0.6569 0.9031 0.2938 +12 H -2.5870 -2.0699 0.2494 +13 H -2.0687 -1.5108 -1.2405 +14 H -0.3835 2.4108 0.9897 +15 H -1.6245 1.3153 1.6829 +16 H 2.7581 0.2912 1.5205 +17 H 1.7218 0.7319 -2.0338 +18 H 2.4334 -1.4047 1.1363 +19 H 1.2717 -0.4451 2.0813 +20 H 2.8421 1.2982 -0.8114 +21 H 2.9562 -0.3668 -1.3854 + + +Energy: -383.525997 Convergence criteria Is converged +Maximum Force: 0.027148 0.002850 No +RMS Force: 0.010959 0.001900 No +Maximum Displacement: 0.005879 0.003150 No +RMS Displacement: 0.002371 0.002100 No + +---------------------------------------------------------------------- + Iteration: 17 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7735 -1.0572 0.3189 +1 C 1.3035 0.0473 -0.0304 +2 C -0.9698 1.4756 0.8312 +3 C 1.9782 -0.4202 1.2468 +4 C 2.2619 0.4339 -1.1320 +5 N 0.3013 -0.8931 -0.5090 +6 N -1.9983 -1.4091 -0.2381 +7 O -1.6457 1.6355 -0.4041 +8 H -2.2371 0.8755 -0.4566 +9 H 0.0244 -0.6808 -1.4627 +10 H -0.6051 -1.3924 1.3334 +11 H 0.6593 0.9030 0.2924 +12 H -2.5854 -2.0688 0.2500 +13 H -2.0673 -1.5104 -1.2400 +14 H -0.3844 2.4054 0.9894 +15 H -1.6264 1.3162 1.6830 +16 H 2.7583 0.2911 1.5204 +17 H 1.7218 0.7317 -2.0338 +18 H 2.4336 -1.4052 1.1362 +19 H 1.2717 -0.4454 2.0807 +20 H 2.8425 1.2982 -0.8113 +21 H 2.9566 -0.3673 -1.3857 + + +Energy: -383.526519 Convergence criteria Is converged +Maximum Force: 0.025786 0.002850 No +RMS Force: 0.010753 0.001900 No +Maximum Displacement: 0.005430 0.003150 No +RMS Displacement: 0.002192 0.002100 No + +---------------------------------------------------------------------- + Iteration: 18 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7744 -1.0522 0.3203 +1 C 1.3039 0.0469 -0.0308 +2 C -0.9727 1.4732 0.8311 +3 C 1.9785 -0.4205 1.2465 +4 C 2.2625 0.4337 -1.1322 +5 N 0.3011 -0.8929 -0.5083 +6 N -1.9981 -1.4073 -0.2376 +7 O -1.6465 1.6352 -0.4030 +8 H -2.2379 0.8755 -0.4579 +9 H 0.0246 -0.6805 -1.4620 +10 H -0.6049 -1.3918 1.3324 +11 H 0.6617 0.9030 0.2909 +12 H -2.5839 -2.0678 0.2507 +13 H -2.0659 -1.5099 -1.2395 +14 H -0.3851 2.4003 0.9891 +15 H -1.6285 1.3171 1.6833 +16 H 2.7585 0.2910 1.5203 +17 H 1.7218 0.7315 -2.0339 +18 H 2.4337 -1.4056 1.1361 +19 H 1.2716 -0.4457 2.0801 +20 H 2.8429 1.2982 -0.8113 +21 H 2.9569 -0.3678 -1.3860 + + +Energy: -383.527027 Convergence criteria Is converged +Maximum Force: 0.025328 0.002850 No +RMS Force: 0.010724 0.001900 No +Maximum Displacement: 0.005157 0.003150 No +RMS Displacement: 0.002151 0.002100 No + +---------------------------------------------------------------------- + Iteration: 19 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7753 -1.0471 0.3217 +1 C 1.3045 0.0466 -0.0311 +2 C -0.9755 1.4703 0.8310 +3 C 1.9789 -0.4207 1.2462 +4 C 2.2630 0.4335 -1.1325 +5 N 0.3010 -0.8928 -0.5076 +6 N -1.9980 -1.4054 -0.2372 +7 O -1.6475 1.6350 -0.4022 +8 H -2.2386 0.8755 -0.4592 +9 H 0.0248 -0.6803 -1.4612 +10 H -0.6047 -1.3912 1.3317 +11 H 0.6641 0.9031 0.2896 +12 H -2.5824 -2.0667 0.2514 +13 H -2.0645 -1.5095 -1.2391 +14 H -0.3856 2.3953 0.9889 +15 H -1.6308 1.3179 1.6837 +16 H 2.7586 0.2909 1.5202 +17 H 1.7218 0.7314 -2.0339 +18 H 2.4338 -1.4061 1.1360 +19 H 1.2716 -0.4460 2.0795 +20 H 2.8434 1.2981 -0.8113 +21 H 2.9572 -0.3683 -1.3862 + + +Energy: -383.527534 Convergence criteria Is converged +Maximum Force: 0.025651 0.002850 No +RMS Force: 0.010783 0.001900 No +Maximum Displacement: 0.005066 0.003150 No +RMS Displacement: 0.002145 0.002100 No + +---------------------------------------------------------------------- + Iteration: 20 [SD] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7494 -1.2384 0.2738 +1 C 1.2830 0.0420 -0.0248 +2 C -0.9005 1.6254 0.8451 +3 C 1.9653 -0.4184 1.2498 +4 C 2.2433 0.4408 -1.1231 +5 N 0.2920 -0.8998 -0.5201 +6 N -1.9867 -1.5036 -0.2599 +7 O -1.5913 1.6465 -0.4100 +8 H -2.1832 0.8833 -0.4010 +9 H 0.0234 -0.6953 -1.4763 +10 H -0.5946 -1.4411 1.3248 +11 H 0.5841 0.8787 0.3250 +12 H -2.6230 -2.1139 0.2323 +13 H -2.1124 -1.5272 -1.2662 +14 H -0.4040 2.5953 0.9908 +15 H -1.5492 1.3470 1.6784 +16 H 2.7464 0.2961 1.5162 +17 H 1.7116 0.7374 -2.0310 +18 H 2.4281 -1.4011 1.1419 +19 H 1.2659 -0.4387 2.0908 +20 H 2.8246 1.3059 -0.8022 +21 H 2.9464 -0.3571 -1.3758 + + +Energy: -383.512925 Convergence criteria Is converged +Maximum Force: 0.033893 0.002850 No +RMS Force: 0.015249 0.001900 No +Maximum Displacement: 0.200000 0.003150 No +RMS Displacement: 0.085125 0.002100 No + +---------------------------------------------------------------------- + Iteration: 21 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7473 -1.2344 0.2784 +1 C 1.2812 0.0421 -0.0244 +2 C -0.9072 1.6249 0.8428 +3 C 1.9657 -0.4188 1.2495 +4 C 2.2435 0.4409 -1.1231 +5 N 0.2932 -0.9018 -0.5214 +6 N -1.9917 -1.5031 -0.2629 +7 O -1.5893 1.6462 -0.4063 +8 H -2.1826 0.8837 -0.4011 +9 H 0.0236 -0.6952 -1.4756 +10 H -0.5943 -1.4415 1.3227 +11 H 0.5878 0.8798 0.3239 +12 H -2.6208 -2.1134 0.2321 +13 H -2.1108 -1.5274 -1.2638 +14 H -0.4049 2.5924 0.9903 +15 H -1.5488 1.3484 1.6782 +16 H 2.7463 0.2960 1.5159 +17 H 1.7115 0.7371 -2.0308 +18 H 2.4280 -1.4015 1.1418 +19 H 1.2659 -0.4391 2.0901 +20 H 2.8247 1.3058 -0.8020 +21 H 2.9463 -0.3573 -1.3759 + + +Energy: -383.513799 Convergence criteria Is converged +Maximum Force: 0.030089 0.002850 No +RMS Force: 0.012011 0.001900 No +Maximum Displacement: 0.006779 0.003150 No +RMS Displacement: 0.003050 0.002100 No + +---------------------------------------------------------------------- + Iteration: 22 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7480 -1.2309 0.2806 +1 C 1.2798 0.0423 -0.0243 +2 C -0.9132 1.6256 0.8410 +3 C 1.9659 -0.4192 1.2492 +4 C 2.2436 0.4410 -1.1229 +5 N 0.2951 -0.9038 -0.5224 +6 N -1.9939 -1.5012 -0.2632 +7 O -1.5878 1.6457 -0.4032 +8 H -2.1820 0.8839 -0.4013 +9 H 0.0236 -0.6950 -1.4752 +10 H -0.5939 -1.4422 1.3221 +11 H 0.5919 0.8808 0.3226 +12 H -2.6194 -2.1136 0.2321 +13 H -2.1094 -1.5279 -1.2633 +14 H -0.4056 2.5894 0.9898 +15 H -1.5489 1.3493 1.6783 +16 H 2.7462 0.2959 1.5156 +17 H 1.7113 0.7369 -2.0307 +18 H 2.4279 -1.4020 1.1417 +19 H 1.2659 -0.4396 2.0895 +20 H 2.8248 1.3057 -0.8018 +21 H 2.9461 -0.3576 -1.3759 + + +Energy: -383.514409 Convergence criteria Is converged +Maximum Force: 0.027345 0.002850 No +RMS Force: 0.011181 0.001900 No +Maximum Displacement: 0.006018 0.003150 No +RMS Displacement: 0.002402 0.002100 No + +---------------------------------------------------------------------- + Iteration: 23 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7491 -1.2275 0.2822 +1 C 1.2787 0.0427 -0.0243 +2 C -0.9187 1.6269 0.8398 +3 C 1.9661 -0.4195 1.2490 +4 C 2.2436 0.4411 -1.1226 +5 N 0.2969 -0.9059 -0.5232 +6 N -1.9955 -1.4988 -0.2630 +7 O -1.5867 1.6453 -0.4009 +8 H -2.1814 0.8841 -0.4015 +9 H 0.0236 -0.6947 -1.4748 +10 H -0.5935 -1.4431 1.3219 +11 H 0.5960 0.8817 0.3212 +12 H -2.6182 -2.1140 0.2321 +13 H -2.1081 -1.5285 -1.2632 +14 H -0.4062 2.5864 0.9892 +15 H -1.5493 1.3499 1.6788 +16 H 2.7461 0.2958 1.5154 +17 H 1.7112 0.7366 -2.0305 +18 H 2.4279 -1.4024 1.1416 +19 H 1.2659 -0.4402 2.0889 +20 H 2.8249 1.3056 -0.8016 +21 H 2.9458 -0.3578 -1.3759 + + +Energy: -383.514944 Convergence criteria Is converged +Maximum Force: 0.025329 0.002850 No +RMS Force: 0.010634 0.001900 No +Maximum Displacement: 0.005469 0.003150 No +RMS Displacement: 0.002236 0.002100 No + +---------------------------------------------------------------------- + Iteration: 24 [SD] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7503 -1.2241 0.2837 +1 C 1.2779 0.0430 -0.0242 +2 C -0.9238 1.6284 0.8390 +3 C 1.9662 -0.4198 1.2487 +4 C 2.2435 0.4412 -1.1224 +5 N 0.2986 -0.9081 -0.5240 +6 N -1.9970 -1.4963 -0.2627 +7 O -1.5860 1.6449 -0.3992 +8 H -2.1810 0.8841 -0.4018 +9 H 0.0235 -0.6945 -1.4745 +10 H -0.5930 -1.4441 1.3219 +11 H 0.6002 0.8825 0.3198 +12 H -2.6170 -2.1145 0.2321 +13 H -2.1069 -1.5292 -1.2631 +14 H -0.4066 2.5837 0.9887 +15 H -1.5499 1.3503 1.6794 +16 H 2.7460 0.2958 1.5151 +17 H 1.7111 0.7364 -2.0303 +18 H 2.4278 -1.4029 1.1414 +19 H 1.2659 -0.4407 2.0883 +20 H 2.8250 1.3056 -0.8015 +21 H 2.9455 -0.3580 -1.3758 + + +Energy: -383.515432 Convergence criteria Is converged +Maximum Force: 0.023762 0.002850 No +RMS Force: 0.010217 0.001900 No +Maximum Displacement: 0.005066 0.003150 No +RMS Displacement: 0.002127 0.002100 No + +====================================================================== +Phase transition: SD -> CG at iteration 24 + SD iterations completed: 24 +====================================================================== + + +---------------------------------------------------------------------- + Iteration: 25 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7513 -1.2208 0.2850 +1 C 1.2774 0.0433 -0.0242 +2 C -0.9285 1.6299 0.8386 +3 C 1.9663 -0.4201 1.2485 +4 C 2.2435 0.4413 -1.1222 +5 N 0.3001 -0.9102 -0.5246 +6 N -1.9984 -1.4937 -0.2624 +7 O -1.5856 1.6446 -0.3980 +8 H -2.1806 0.8839 -0.4021 +9 H 0.0235 -0.6943 -1.4743 +10 H -0.5927 -1.4451 1.3220 +11 H 0.6044 0.8833 0.3182 +12 H -2.6159 -2.1149 0.2320 +13 H -2.1056 -1.5299 -1.2630 +14 H -0.4069 2.5812 0.9881 +15 H -1.5508 1.3504 1.6801 +16 H 2.7460 0.2957 1.5148 +17 H 1.7110 0.7362 -2.0302 +18 H 2.4277 -1.4032 1.1412 +19 H 1.2659 -0.4413 2.0878 +20 H 2.8252 1.3056 -0.8013 +21 H 2.9452 -0.3582 -1.3757 + + +Energy: -383.515883 Convergence criteria Is converged +Maximum Force: 0.022493 0.002850 No +RMS Force: 0.009886 0.001900 No +Maximum Displacement: 0.004752 0.003150 No +RMS Displacement: 0.002043 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 26 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7524 -1.2176 0.2862 +1 C 1.2771 0.0434 -0.0242 +2 C -0.9330 1.6315 0.8385 +3 C 1.9665 -0.4204 1.2483 +4 C 2.2435 0.4414 -1.1220 +5 N 0.3014 -0.9122 -0.5252 +6 N -1.9998 -1.4911 -0.2620 +7 O -1.5854 1.6443 -0.3971 +8 H -2.1803 0.8837 -0.4024 +9 H 0.0235 -0.6940 -1.4740 +10 H -0.5923 -1.4461 1.3221 +11 H 0.6086 0.8841 0.3166 +12 H -2.6149 -2.1154 0.2319 +13 H -2.1043 -1.5307 -1.2630 +14 H -0.4070 2.5790 0.9876 +15 H -1.5517 1.3505 1.6810 +16 H 2.7459 0.2956 1.5146 +17 H 1.7109 0.7360 -2.0300 +18 H 2.4276 -1.4036 1.1409 +19 H 1.2660 -0.4419 2.0873 +20 H 2.8254 1.3056 -0.8011 +21 H 2.9448 -0.3584 -1.3755 + + +Energy: -383.516307 Convergence criteria Is converged +Maximum Force: 0.021431 0.002850 No +RMS Force: 0.009611 0.001900 No +Maximum Displacement: 0.004499 0.003150 No +RMS Displacement: 0.001977 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 27 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7534 -1.2145 0.2874 +1 C 1.2769 0.0435 -0.0242 +2 C -0.9373 1.6331 0.8385 +3 C 1.9666 -0.4206 1.2480 +4 C 2.2435 0.4415 -1.1218 +5 N 0.3027 -0.9142 -0.5257 +6 N -2.0012 -1.4884 -0.2616 +7 O -1.5854 1.6440 -0.3964 +8 H -2.1801 0.8833 -0.4027 +9 H 0.0235 -0.6938 -1.4738 +10 H -0.5920 -1.4472 1.3222 +11 H 0.6126 0.8849 0.3150 +12 H -2.6138 -2.1158 0.2318 +13 H -2.1030 -1.5315 -1.2629 +14 H -0.4069 2.5770 0.9871 +15 H -1.5529 1.3504 1.6819 +16 H 2.7459 0.2955 1.5143 +17 H 1.7108 0.7358 -2.0299 +18 H 2.4275 -1.4039 1.1406 +19 H 1.2660 -0.4424 2.0869 +20 H 2.8255 1.3055 -0.8009 +21 H 2.9444 -0.3585 -1.3754 + + +Energy: -383.516708 Convergence criteria Is converged +Maximum Force: 0.020518 0.002850 No +RMS Force: 0.009374 0.001900 No +Maximum Displacement: 0.004286 0.003150 No +RMS Displacement: 0.001922 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 28 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7543 -1.2115 0.2885 +1 C 1.2769 0.0435 -0.0243 +2 C -0.9414 1.6347 0.8386 +3 C 1.9667 -0.4209 1.2478 +4 C 2.2436 0.4416 -1.1217 +5 N 0.3038 -0.9161 -0.5261 +6 N -2.0026 -1.4857 -0.2612 +7 O -1.5855 1.6438 -0.3959 +8 H -2.1799 0.8829 -0.4031 +9 H 0.0234 -0.6935 -1.4735 +10 H -0.5917 -1.4484 1.3223 +11 H 0.6166 0.8857 0.3134 +12 H -2.6127 -2.1162 0.2316 +13 H -2.1018 -1.5323 -1.2627 +14 H -0.4068 2.5751 0.9866 +15 H -1.5541 1.3503 1.6829 +16 H 2.7459 0.2954 1.5141 +17 H 1.7107 0.7356 -2.0297 +18 H 2.4274 -1.4043 1.1403 +19 H 1.2660 -0.4430 2.0865 +20 H 2.8257 1.3055 -0.8008 +21 H 2.9441 -0.3587 -1.3752 + + +Energy: -383.517090 Convergence criteria Is converged +Maximum Force: 0.019715 0.002850 No +RMS Force: 0.009161 0.001900 No +Maximum Displacement: 0.004104 0.003150 No +RMS Displacement: 0.001875 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 29 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7552 -1.2085 0.2896 +1 C 1.2769 0.0435 -0.0244 +2 C -0.9454 1.6362 0.8388 +3 C 1.9669 -0.4212 1.2476 +4 C 2.2437 0.4417 -1.1216 +5 N 0.3048 -0.9178 -0.5265 +6 N -2.0040 -1.4830 -0.2608 +7 O -1.5858 1.6437 -0.3955 +8 H -2.1797 0.8825 -0.4035 +9 H 0.0234 -0.6933 -1.4732 +10 H -0.5914 -1.4495 1.3224 +11 H 0.6205 0.8865 0.3118 +12 H -2.6117 -2.1166 0.2314 +13 H -2.1005 -1.5332 -1.2626 +14 H -0.4066 2.5735 0.9862 +15 H -1.5554 1.3501 1.6838 +16 H 2.7459 0.2953 1.5139 +17 H 1.7107 0.7354 -2.0296 +18 H 2.4274 -1.4046 1.1400 +19 H 1.2660 -0.4436 2.0860 +20 H 2.8259 1.3055 -0.8006 +21 H 2.9437 -0.3589 -1.3751 + + +Energy: -383.517456 Convergence criteria Is converged +Maximum Force: 0.018992 0.002850 No +RMS Force: 0.008963 0.001900 No +Maximum Displacement: 0.003943 0.003150 No +RMS Displacement: 0.001832 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 30 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7561 -1.2056 0.2907 +1 C 1.2770 0.0434 -0.0245 +2 C -0.9492 1.6377 0.8391 +3 C 1.9671 -0.4214 1.2474 +4 C 2.2438 0.4417 -1.1215 +5 N 0.3057 -0.9194 -0.5268 +6 N -2.0053 -1.4802 -0.2604 +7 O -1.5861 1.6435 -0.3952 +8 H -2.1797 0.8820 -0.4039 +9 H 0.0234 -0.6931 -1.4729 +10 H -0.5912 -1.4506 1.3225 +11 H 0.6243 0.8873 0.3101 +12 H -2.6106 -2.1170 0.2312 +13 H -2.0992 -1.5341 -1.2624 +14 H -0.4064 2.5720 0.9858 +15 H -1.5569 1.3499 1.6848 +16 H 2.7459 0.2952 1.5137 +17 H 1.7106 0.7353 -2.0294 +18 H 2.4273 -1.4049 1.1397 +19 H 1.2661 -0.4442 2.0856 +20 H 2.8261 1.3055 -0.8005 +21 H 2.9433 -0.3591 -1.3749 + + +Energy: -383.517805 Convergence criteria Is converged +Maximum Force: 0.018364 0.002850 No +RMS Force: 0.008774 0.001900 No +Maximum Displacement: 0.003798 0.003150 No +RMS Displacement: 0.001793 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 31 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7570 -1.2027 0.2918 +1 C 1.2773 0.0432 -0.0247 +2 C -0.9528 1.6391 0.8394 +3 C 1.9673 -0.4217 1.2472 +4 C 2.2439 0.4417 -1.1214 +5 N 0.3066 -0.9210 -0.5270 +6 N -2.0067 -1.4775 -0.2600 +7 O -1.5865 1.6433 -0.3949 +8 H -2.1796 0.8814 -0.4043 +9 H 0.0234 -0.6929 -1.4726 +10 H -0.5910 -1.4518 1.3226 +11 H 0.6279 0.8881 0.3085 +12 H -2.6096 -2.1173 0.2309 +13 H -2.0979 -1.5350 -1.2622 +14 H -0.4061 2.5705 0.9854 +15 H -1.5583 1.3496 1.6858 +16 H 2.7459 0.2950 1.5136 +17 H 1.7105 0.7351 -2.0293 +18 H 2.4272 -1.4052 1.1394 +19 H 1.2661 -0.4447 2.0852 +20 H 2.8263 1.3055 -0.8003 +21 H 2.9430 -0.3593 -1.3748 + + +Energy: -383.518140 Convergence criteria Is converged +Maximum Force: 0.017826 0.002850 No +RMS Force: 0.008592 0.001900 No +Maximum Displacement: 0.003673 0.003150 No +RMS Displacement: 0.001755 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 32 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7578 -1.1999 0.2928 +1 C 1.2775 0.0430 -0.0248 +2 C -0.9564 1.6406 0.8398 +3 C 1.9675 -0.4219 1.2471 +4 C 2.2441 0.4417 -1.1214 +5 N 0.3074 -0.9224 -0.5272 +6 N -2.0079 -1.4748 -0.2595 +7 O -1.5870 1.6432 -0.3947 +8 H -2.1796 0.8808 -0.4048 +9 H 0.0234 -0.6927 -1.4722 +10 H -0.5908 -1.4530 1.3227 +11 H 0.6315 0.8889 0.3069 +12 H -2.6085 -2.1176 0.2306 +13 H -2.0966 -1.5359 -1.2619 +14 H -0.4058 2.5692 0.9850 +15 H -1.5598 1.3493 1.6868 +16 H 2.7459 0.2949 1.5134 +17 H 1.7104 0.7350 -2.0291 +18 H 2.4272 -1.4055 1.1391 +19 H 1.2661 -0.4453 2.0848 +20 H 2.8264 1.3054 -0.8002 +21 H 2.9427 -0.3596 -1.3747 + + +Energy: -383.518462 Convergence criteria Is converged +Maximum Force: 0.017285 0.002850 No +RMS Force: 0.008415 0.001900 No +Maximum Displacement: 0.003565 0.003150 No +RMS Displacement: 0.001718 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 33 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7586 -1.1972 0.2938 +1 C 1.2778 0.0428 -0.0250 +2 C -0.9598 1.6420 0.8402 +3 C 1.9677 -0.4222 1.2469 +4 C 2.2443 0.4417 -1.1214 +5 N 0.3081 -0.9237 -0.5273 +6 N -2.0092 -1.4721 -0.2591 +7 O -1.5876 1.6431 -0.3945 +8 H -2.1796 0.8802 -0.4052 +9 H 0.0234 -0.6925 -1.4719 +10 H -0.5907 -1.4542 1.3227 +11 H 0.6350 0.8898 0.3053 +12 H -2.6074 -2.1179 0.2304 +13 H -2.0953 -1.5368 -1.2616 +14 H -0.4054 2.5680 0.9847 +15 H -1.5614 1.3490 1.6878 +16 H 2.7460 0.2948 1.5133 +17 H 1.7104 0.7348 -2.0290 +18 H 2.4271 -1.4058 1.1387 +19 H 1.2662 -0.4459 2.0845 +20 H 2.8266 1.3054 -0.8001 +21 H 2.9424 -0.3598 -1.3746 + + +Energy: -383.518770 Convergence criteria Is converged +Maximum Force: 0.016746 0.002850 No +RMS Force: 0.008241 0.001900 No +Maximum Displacement: 0.003457 0.003150 No +RMS Displacement: 0.001683 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 34 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7594 -1.1946 0.2948 +1 C 1.2782 0.0426 -0.0252 +2 C -0.9631 1.6433 0.8406 +3 C 1.9679 -0.4225 1.2467 +4 C 2.2445 0.4417 -1.1214 +5 N 0.3087 -0.9250 -0.5274 +6 N -2.0104 -1.4694 -0.2587 +7 O -1.5882 1.6430 -0.3943 +8 H -2.1796 0.8796 -0.4057 +9 H 0.0234 -0.6923 -1.4715 +10 H -0.5905 -1.4554 1.3227 +11 H 0.6383 0.8906 0.3037 +12 H -2.6064 -2.1181 0.2301 +13 H -2.0940 -1.5377 -1.2614 +14 H -0.4051 2.5668 0.9843 +15 H -1.5630 1.3487 1.6887 +16 H 2.7460 0.2947 1.5131 +17 H 1.7103 0.7347 -2.0289 +18 H 2.4271 -1.4061 1.1384 +19 H 1.2662 -0.4464 2.0841 +20 H 2.8268 1.3053 -0.8000 +21 H 2.9422 -0.3600 -1.3745 + + +Energy: -383.519066 Convergence criteria Is converged +Maximum Force: 0.016212 0.002850 No +RMS Force: 0.008070 0.001900 No +Maximum Displacement: 0.003349 0.003150 No +RMS Displacement: 0.001648 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 35 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7602 -1.1920 0.2958 +1 C 1.2785 0.0423 -0.0253 +2 C -0.9663 1.6447 0.8411 +3 C 1.9681 -0.4227 1.2466 +4 C 2.2447 0.4416 -1.1214 +5 N 0.3093 -0.9261 -0.5275 +6 N -2.0116 -1.4667 -0.2583 +7 O -1.5889 1.6429 -0.3941 +8 H -2.1796 0.8790 -0.4061 +9 H 0.0234 -0.6921 -1.4712 +10 H -0.5904 -1.4566 1.3227 +11 H 0.6415 0.8914 0.3021 +12 H -2.6053 -2.1184 0.2298 +13 H -2.0927 -1.5386 -1.2610 +14 H -0.4048 2.5657 0.9840 +15 H -1.5646 1.3485 1.6896 +16 H 2.7461 0.2945 1.5130 +17 H 1.7103 0.7346 -2.0288 +18 H 2.4271 -1.4064 1.1381 +19 H 1.2662 -0.4470 2.0837 +20 H 2.8270 1.3053 -0.7998 +21 H 2.9420 -0.3603 -1.3744 + + +Energy: -383.519350 Convergence criteria Is converged +Maximum Force: 0.015687 0.002850 No +RMS Force: 0.007903 0.001900 No +Maximum Displacement: 0.003242 0.003150 No +RMS Displacement: 0.001614 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 36 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7609 -1.1894 0.2967 +1 C 1.2789 0.0421 -0.0255 +2 C -0.9694 1.6459 0.8415 +3 C 1.9683 -0.4230 1.2464 +4 C 2.2450 0.4415 -1.1215 +5 N 0.3098 -0.9272 -0.5275 +6 N -2.0128 -1.4641 -0.2578 +7 O -1.5896 1.6428 -0.3939 +8 H -2.1797 0.8783 -0.4066 +9 H 0.0234 -0.6919 -1.4708 +10 H -0.5904 -1.4578 1.3227 +11 H 0.6447 0.8922 0.3006 +12 H -2.6043 -2.1185 0.2295 +13 H -2.0914 -1.5394 -1.2607 +14 H -0.4045 2.5647 0.9838 +15 H -1.5662 1.3482 1.6904 +16 H 2.7462 0.2944 1.5129 +17 H 1.7103 0.7345 -2.0286 +18 H 2.4271 -1.4067 1.1377 +19 H 1.2663 -0.4475 2.0834 +20 H 2.8272 1.3052 -0.7997 +21 H 2.9418 -0.3606 -1.3744 + + +Energy: -383.519622 Convergence criteria Is converged +Maximum Force: 0.015173 0.002850 No +RMS Force: 0.007740 0.001900 No +Maximum Displacement: 0.003137 0.003150 Yes +RMS Displacement: 0.001581 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 37 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7616 -1.1870 0.2976 +1 C 1.2794 0.0418 -0.0257 +2 C -0.9725 1.6472 0.8420 +3 C 1.9686 -0.4233 1.2463 +4 C 2.2453 0.4414 -1.1216 +5 N 0.3102 -0.9281 -0.5274 +6 N -2.0139 -1.4615 -0.2574 +7 O -1.5903 1.6428 -0.3937 +8 H -2.1797 0.8776 -0.4071 +9 H 0.0234 -0.6917 -1.4704 +10 H -0.5903 -1.4590 1.3227 +11 H 0.6477 0.8931 0.2991 +12 H -2.6032 -2.1187 0.2291 +13 H -2.0900 -1.5403 -1.2604 +14 H -0.4041 2.5636 0.9835 +15 H -1.5678 1.3479 1.6913 +16 H 2.7462 0.2942 1.5128 +17 H 1.7102 0.7343 -2.0285 +18 H 2.4272 -1.4070 1.1374 +19 H 1.2663 -0.4481 2.0830 +20 H 2.8274 1.3051 -0.7996 +21 H 2.9417 -0.3608 -1.3744 + + +Energy: -383.519882 Convergence criteria Is converged +Maximum Force: 0.014673 0.002850 No +RMS Force: 0.007580 0.001900 No +Maximum Displacement: 0.003035 0.003150 Yes +RMS Displacement: 0.001548 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 38 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7623 -1.1845 0.2986 +1 C 1.2798 0.0416 -0.0259 +2 C -0.9754 1.6484 0.8424 +3 C 1.9688 -0.4235 1.2461 +4 C 2.2456 0.4413 -1.1217 +5 N 0.3106 -0.9290 -0.5274 +6 N -2.0150 -1.4589 -0.2570 +7 O -1.5911 1.6427 -0.3936 +8 H -2.1798 0.8769 -0.4076 +9 H 0.0233 -0.6916 -1.4700 +10 H -0.5903 -1.4602 1.3226 +11 H 0.6507 0.8939 0.2976 +12 H -2.6022 -2.1188 0.2288 +13 H -2.0887 -1.5412 -1.2600 +14 H -0.4039 2.5627 0.9833 +15 H -1.5695 1.3477 1.6921 +16 H 2.7463 0.2940 1.5127 +17 H 1.7102 0.7342 -2.0284 +18 H 2.4272 -1.4073 1.1371 +19 H 1.2663 -0.4486 2.0826 +20 H 2.8276 1.3051 -0.7996 +21 H 2.9416 -0.3611 -1.3744 + + +Energy: -383.520133 Convergence criteria Is converged +Maximum Force: 0.014207 0.002850 No +RMS Force: 0.007425 0.001900 No +Maximum Displacement: 0.002935 0.003150 Yes +RMS Displacement: 0.001516 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 39 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7767 -1.1320 0.3183 +1 C 1.2930 0.0344 -0.0309 +2 C -1.0363 1.6734 0.8550 +3 C 1.9750 -0.4299 1.2430 +4 C 2.2542 0.4366 -1.1253 +5 N 0.3148 -0.9419 -0.5223 +6 N -2.0388 -1.3991 -0.2473 +7 O -1.6145 1.6424 -0.3906 +8 H -2.1834 0.8590 -0.4196 +9 H 0.0231 -0.6882 -1.4601 +10 H -0.5913 -1.4888 1.3205 +11 H 0.7119 0.9138 0.2638 +12 H -2.5776 -2.1190 0.2205 +13 H -2.0568 -1.5623 -1.2498 +14 H -0.3967 2.5447 0.9794 +15 H -1.6109 1.3415 1.7089 +16 H 2.7495 0.2896 1.5117 +17 H 1.7103 0.7318 -2.0262 +18 H 2.4290 -1.4143 1.1289 +19 H 1.2674 -0.4610 2.0747 +20 H 2.8328 1.3022 -0.7982 +21 H 2.9417 -0.3690 -1.3760 + + +Energy: -383.524247 Convergence criteria Is converged +Maximum Force: 0.007176 0.002850 No +RMS Force: 0.005407 0.001900 No +Maximum Displacement: 0.061253 0.003150 No +RMS Displacement: 0.033818 0.002100 No + +---------------------------------------------------------------------- + Iteration: 40 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7766 -1.1312 0.3195 +1 C 1.2931 0.0348 -0.0308 +2 C -1.0375 1.6737 0.8549 +3 C 1.9753 -0.4301 1.2429 +4 C 2.2547 0.4360 -1.1256 +5 N 0.3143 -0.9409 -0.5217 +6 N -2.0393 -1.3986 -0.2481 +7 O -1.6156 1.6424 -0.3897 +8 H -2.1834 0.8586 -0.4199 +9 H 0.0230 -0.6881 -1.4598 +10 H -0.5917 -1.4895 1.3197 +11 H 0.7127 0.9144 0.2632 +12 H -2.5765 -2.1178 0.2203 +13 H -2.0554 -1.5624 -1.2484 +14 H -0.3976 2.5434 0.9796 +15 H -1.6122 1.3420 1.7087 +16 H 2.7498 0.2893 1.5119 +17 H 1.7105 0.7316 -2.0262 +18 H 2.4294 -1.4147 1.1287 +19 H 1.2676 -0.4615 2.0743 +20 H 2.8330 1.3017 -0.7984 +21 H 2.9424 -0.3696 -1.3766 + + +Energy: -383.524366 Convergence criteria Is converged +Maximum Force: 0.006689 0.002850 No +RMS Force: 0.004841 0.001900 No +Maximum Displacement: 0.001435 0.003150 Yes +RMS Displacement: 0.001081 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 41 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7768 -1.1303 0.3201 +1 C 1.2932 0.0352 -0.0308 +2 C -1.0388 1.6737 0.8549 +3 C 1.9756 -0.4304 1.2427 +4 C 2.2552 0.4355 -1.1259 +5 N 0.3139 -0.9400 -0.5210 +6 N -2.0393 -1.3977 -0.2482 +7 O -1.6168 1.6425 -0.3891 +8 H -2.1835 0.8581 -0.4201 +9 H 0.0228 -0.6880 -1.4595 +10 H -0.5921 -1.4902 1.3194 +11 H 0.7134 0.9152 0.2627 +12 H -2.5756 -2.1168 0.2202 +13 H -2.0541 -1.5626 -1.2476 +14 H -0.3984 2.5424 0.9798 +15 H -1.6134 1.3424 1.7085 +16 H 2.7501 0.2890 1.5120 +17 H 1.7108 0.7315 -2.0263 +18 H 2.4297 -1.4150 1.1285 +19 H 1.2677 -0.4619 2.0740 +20 H 2.8333 1.3012 -0.7985 +21 H 2.9431 -0.3701 -1.3772 + + +Energy: -383.524467 Convergence criteria Is converged +Maximum Force: 0.006584 0.002850 No +RMS Force: 0.004683 0.001900 No +Maximum Displacement: 0.001338 0.003150 Yes +RMS Displacement: 0.000968 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 42 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7771 -1.1294 0.3206 +1 C 1.2935 0.0355 -0.0308 +2 C -1.0401 1.6737 0.8550 +3 C 1.9758 -0.4306 1.2426 +4 C 2.2556 0.4349 -1.1262 +5 N 0.3134 -0.9391 -0.5205 +6 N -2.0393 -1.3966 -0.2481 +7 O -1.6179 1.6427 -0.3886 +8 H -2.1837 0.8576 -0.4204 +9 H 0.0227 -0.6880 -1.4592 +10 H -0.5925 -1.4910 1.3191 +11 H 0.7141 0.9159 0.2622 +12 H -2.5748 -2.1160 0.2202 +13 H -2.0528 -1.5629 -1.2471 +14 H -0.3990 2.5414 0.9799 +15 H -1.6147 1.3429 1.7084 +16 H 2.7504 0.2886 1.5122 +17 H 1.7110 0.7313 -2.0263 +18 H 2.4300 -1.4153 1.1282 +19 H 1.2678 -0.4623 2.0736 +20 H 2.8336 1.3007 -0.7987 +21 H 2.9438 -0.3706 -1.3778 + + +Energy: -383.524563 Convergence criteria Is converged +Maximum Force: 0.006673 0.002850 No +RMS Force: 0.004593 0.001900 No +Maximum Displacement: 0.001317 0.003150 Yes +RMS Displacement: 0.000937 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 43 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7773 -1.1285 0.3211 +1 C 1.2937 0.0357 -0.0308 +2 C -1.0414 1.6736 0.8551 +3 C 1.9761 -0.4308 1.2424 +4 C 2.2561 0.4344 -1.1265 +5 N 0.3130 -0.9382 -0.5199 +6 N -2.0392 -1.3955 -0.2480 +7 O -1.6191 1.6429 -0.3882 +8 H -2.1838 0.8571 -0.4207 +9 H 0.0225 -0.6879 -1.4589 +10 H -0.5928 -1.4918 1.3189 +11 H 0.7149 0.9167 0.2617 +12 H -2.5742 -2.1151 0.2202 +13 H -2.0515 -1.5631 -1.2466 +14 H -0.3997 2.5405 0.9801 +15 H -1.6161 1.3433 1.7084 +16 H 2.7507 0.2883 1.5123 +17 H 1.7113 0.7311 -2.0263 +18 H 2.4303 -1.4155 1.1280 +19 H 1.2679 -0.4627 2.0733 +20 H 2.8340 1.3003 -0.7989 +21 H 2.9444 -0.3711 -1.3783 + + +Energy: -383.524655 Convergence criteria Is converged +Maximum Force: 0.006833 0.002850 No +RMS Force: 0.004528 0.001900 No +Maximum Displacement: 0.001335 0.003150 Yes +RMS Displacement: 0.000919 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 44 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7791 -1.1185 0.3279 +1 C 1.2977 0.0377 -0.0314 +2 C -1.0534 1.6737 0.8573 +3 C 1.9794 -0.4332 1.2409 +4 C 2.2618 0.4281 -1.1300 +5 N 0.3070 -0.9271 -0.5127 +6 N -2.0401 -1.3833 -0.2484 +7 O -1.6334 1.6447 -0.3835 +8 H -2.1859 0.8507 -0.4242 +9 H 0.0211 -0.6871 -1.4549 +10 H -0.5972 -1.5010 1.3150 +11 H 0.7222 0.9249 0.2556 +12 H -2.5652 -2.1053 0.2190 +13 H -2.0367 -1.5666 -1.2387 +14 H -0.4058 2.5322 0.9822 +15 H -1.6321 1.3469 1.7076 +16 H 2.7540 0.2847 1.5140 +17 H 1.7139 0.7294 -2.0267 +18 H 2.4337 -1.4186 1.1250 +19 H 1.2691 -0.4671 2.0698 +20 H 2.8373 1.2951 -0.8007 +21 H 2.9517 -0.3767 -1.3846 + + +Energy: -383.525554 Convergence criteria Is converged +Maximum Force: 0.010224 0.002850 No +RMS Force: 0.005658 0.001900 No +Maximum Displacement: 0.015994 0.003150 No +RMS Displacement: 0.010627 0.002100 No + +---------------------------------------------------------------------- + Iteration: 45 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7799 -1.1171 0.3277 +1 C 1.2978 0.0382 -0.0314 +2 C -1.0549 1.6725 0.8573 +3 C 1.9796 -0.4333 1.2408 +4 C 2.2620 0.4277 -1.1301 +5 N 0.3075 -0.9267 -0.5129 +6 N -2.0391 -1.3813 -0.2470 +7 O -1.6344 1.6451 -0.3837 +8 H -2.1862 0.8501 -0.4243 +9 H 0.0208 -0.6869 -1.4546 +10 H -0.5972 -1.5020 1.3159 +11 H 0.7233 0.9254 0.2553 +12 H -2.5655 -2.1053 0.2197 +13 H -2.0356 -1.5671 -1.2403 +14 H -0.4061 2.5320 0.9824 +15 H -1.6335 1.3473 1.7081 +16 H 2.7542 0.2844 1.5141 +17 H 1.7143 0.7290 -2.0268 +18 H 2.4338 -1.4186 1.1247 +19 H 1.2693 -0.4675 2.0695 +20 H 2.8378 1.2945 -0.8010 +21 H 2.9519 -0.3769 -1.3850 + + +Energy: -383.525674 Convergence criteria Is converged +Maximum Force: 0.007334 0.002850 No +RMS Force: 0.004412 0.001900 No +Maximum Displacement: 0.002045 0.003150 Yes +RMS Displacement: 0.001132 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 46 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7801 -1.1157 0.3283 +1 C 1.2980 0.0385 -0.0314 +2 C -1.0561 1.6717 0.8574 +3 C 1.9798 -0.4334 1.2406 +4 C 2.2622 0.4274 -1.1302 +5 N 0.3077 -0.9264 -0.5128 +6 N -2.0389 -1.3800 -0.2468 +7 O -1.6355 1.6453 -0.3839 +8 H -2.1865 0.8497 -0.4245 +9 H 0.0206 -0.6867 -1.4545 +10 H -0.5974 -1.5027 1.3163 +11 H 0.7244 0.9260 0.2550 +12 H -2.5655 -2.1049 0.2202 +13 H -2.0345 -1.5673 -1.2408 +14 H -0.4065 2.5316 0.9826 +15 H -1.6349 1.3476 1.7085 +16 H 2.7545 0.2840 1.5143 +17 H 1.7146 0.7287 -2.0269 +18 H 2.4340 -1.4187 1.1244 +19 H 1.2694 -0.4679 2.0693 +20 H 2.8383 1.2940 -0.8013 +21 H 2.9522 -0.3772 -1.3854 + + +Energy: -383.525757 Convergence criteria Is converged +Maximum Force: 0.007339 0.002850 No +RMS Force: 0.004216 0.001900 No +Maximum Displacement: 0.001467 0.003150 Yes +RMS Displacement: 0.000882 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 47 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7801 -1.1144 0.3289 +1 C 1.2983 0.0387 -0.0314 +2 C -1.0571 1.6710 0.8574 +3 C 1.9800 -0.4335 1.2405 +4 C 2.2625 0.4271 -1.1304 +5 N 0.3078 -0.9261 -0.5127 +6 N -2.0389 -1.3789 -0.2467 +7 O -1.6366 1.6455 -0.3839 +8 H -2.1867 0.8493 -0.4247 +9 H 0.0203 -0.6864 -1.4543 +10 H -0.5975 -1.5034 1.3166 +11 H 0.7254 0.9266 0.2548 +12 H -2.5654 -2.1043 0.2205 +13 H -2.0333 -1.5675 -1.2410 +14 H -0.4070 2.5310 0.9828 +15 H -1.6364 1.3479 1.7089 +16 H 2.7548 0.2837 1.5144 +17 H 1.7150 0.7284 -2.0271 +18 H 2.4341 -1.4188 1.1240 +19 H 1.2695 -0.4683 2.0690 +20 H 2.8388 1.2935 -0.8015 +21 H 2.9524 -0.3776 -1.3857 + + +Energy: -383.525835 Convergence criteria Is converged +Maximum Force: 0.007264 0.002850 No +RMS Force: 0.004143 0.001900 No +Maximum Displacement: 0.001468 0.003150 Yes +RMS Displacement: 0.000843 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 48 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7801 -1.1131 0.3295 +1 C 1.2986 0.0390 -0.0315 +2 C -1.0580 1.6704 0.8575 +3 C 1.9802 -0.4335 1.2404 +4 C 2.2628 0.4267 -1.1305 +5 N 0.3078 -0.9257 -0.5125 +6 N -2.0389 -1.3780 -0.2467 +7 O -1.6377 1.6456 -0.3839 +8 H -2.1870 0.8488 -0.4249 +9 H 0.0201 -0.6861 -1.4542 +10 H -0.5976 -1.5041 1.3168 +11 H 0.7264 0.9273 0.2546 +12 H -2.5652 -2.1036 0.2208 +13 H -2.0322 -1.5677 -1.2411 +14 H -0.4076 2.5303 0.9830 +15 H -1.6378 1.3482 1.7092 +16 H 2.7551 0.2834 1.5146 +17 H 1.7153 0.7281 -2.0272 +18 H 2.4343 -1.4188 1.1237 +19 H 1.2697 -0.4687 2.0688 +20 H 2.8393 1.2930 -0.8018 +21 H 2.9526 -0.3779 -1.3860 + + +Energy: -383.525910 Convergence criteria Is converged +Maximum Force: 0.007190 0.002850 No +RMS Force: 0.004101 0.001900 No +Maximum Displacement: 0.001453 0.003150 Yes +RMS Displacement: 0.000829 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 49 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7817 -1.1053 0.3337 +1 C 1.3012 0.0390 -0.0321 +2 C -1.0671 1.6726 0.8593 +3 C 1.9818 -0.4349 1.2396 +4 C 2.2656 0.4242 -1.1321 +5 N 0.3059 -0.9229 -0.5094 +6 N -2.0414 -1.3691 -0.2464 +7 O -1.6447 1.6462 -0.3819 +8 H -2.1881 0.8451 -0.4272 +9 H 0.0196 -0.6855 -1.4519 +10 H -0.5992 -1.5096 1.3150 +11 H 0.7339 0.9318 0.2497 +12 H -2.5599 -2.0999 0.2196 +13 H -2.0244 -1.5706 -1.2370 +14 H -0.4093 2.5257 0.9834 +15 H -1.6469 1.3490 1.7103 +16 H 2.7565 0.2818 1.5151 +17 H 1.7163 0.7273 -2.0272 +18 H 2.4356 -1.4205 1.1220 +19 H 1.2702 -0.4713 2.0669 +20 H 2.8409 1.2910 -0.8023 +21 H 2.9552 -0.3805 -1.3883 + + +Energy: -383.526359 Convergence criteria Is converged +Maximum Force: 0.006941 0.002850 No +RMS Force: 0.004252 0.001900 No +Maximum Displacement: 0.009076 0.003150 No +RMS Displacement: 0.006071 0.002100 No + +---------------------------------------------------------------------- + Iteration: 50 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7820 -1.1041 0.3341 +1 C 1.3014 0.0393 -0.0321 +2 C -1.0681 1.6716 0.8593 +3 C 1.9820 -0.4350 1.2395 +4 C 2.2658 0.4239 -1.1323 +5 N 0.3061 -0.9225 -0.5094 +6 N -2.0408 -1.3681 -0.2461 +7 O -1.6457 1.6464 -0.3821 +8 H -2.1884 0.8448 -0.4274 +9 H 0.0193 -0.6853 -1.4518 +10 H -0.5993 -1.5102 1.3154 +11 H 0.7348 0.9323 0.2496 +12 H -2.5601 -2.0993 0.2201 +13 H -2.0234 -1.5707 -1.2376 +14 H -0.4098 2.5252 0.9836 +15 H -1.6483 1.3494 1.7107 +16 H 2.7568 0.2815 1.5153 +17 H 1.7167 0.7270 -2.0274 +18 H 2.4358 -1.4205 1.1216 +19 H 1.2703 -0.4716 2.0667 +20 H 2.8415 1.2904 -0.8027 +21 H 2.9553 -0.3808 -1.3887 + + +Energy: -383.526436 Convergence criteria Is converged +Maximum Force: 0.007043 0.002850 No +RMS Force: 0.004020 0.001900 No +Maximum Displacement: 0.001388 0.003150 Yes +RMS Displacement: 0.000850 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 51 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7821 -1.1029 0.3346 +1 C 1.3017 0.0396 -0.0322 +2 C -1.0689 1.6706 0.8593 +3 C 1.9822 -0.4350 1.2394 +4 C 2.2661 0.4236 -1.1324 +5 N 0.3062 -0.9221 -0.5093 +6 N -2.0405 -1.3673 -0.2460 +7 O -1.6468 1.6465 -0.3822 +8 H -2.1887 0.8444 -0.4276 +9 H 0.0190 -0.6849 -1.4516 +10 H -0.5994 -1.5107 1.3157 +11 H 0.7357 0.9329 0.2495 +12 H -2.5601 -2.0986 0.2205 +13 H -2.0223 -1.5708 -1.2378 +14 H -0.4104 2.5245 0.9838 +15 H -1.6497 1.3498 1.7110 +16 H 2.7571 0.2812 1.5155 +17 H 1.7171 0.7267 -2.0276 +18 H 2.4359 -1.4205 1.1213 +19 H 1.2705 -0.4720 2.0665 +20 H 2.8420 1.2899 -0.8030 +21 H 2.9555 -0.3811 -1.3890 + + +Energy: -383.526506 Convergence criteria Is converged +Maximum Force: 0.007016 0.002850 No +RMS Force: 0.003967 0.001900 No +Maximum Displacement: 0.001409 0.003150 Yes +RMS Displacement: 0.000804 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 52 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7820 -1.1018 0.3352 +1 C 1.3020 0.0398 -0.0322 +2 C -1.0697 1.6698 0.8594 +3 C 1.9824 -0.4351 1.2393 +4 C 2.2664 0.4233 -1.1326 +5 N 0.3063 -0.9217 -0.5091 +6 N -2.0403 -1.3667 -0.2461 +7 O -1.6479 1.6466 -0.3822 +8 H -2.1890 0.8440 -0.4278 +9 H 0.0188 -0.6846 -1.4514 +10 H -0.5995 -1.5112 1.3158 +11 H 0.7365 0.9334 0.2494 +12 H -2.5601 -2.0977 0.2209 +13 H -2.0213 -1.5708 -1.2379 +14 H -0.4111 2.5238 0.9840 +15 H -1.6511 1.3502 1.7113 +16 H 2.7574 0.2809 1.5157 +17 H 1.7175 0.7264 -2.0278 +18 H 2.4360 -1.4205 1.1209 +19 H 1.2706 -0.4723 2.0663 +20 H 2.8426 1.2894 -0.8033 +21 H 2.9557 -0.3814 -1.3893 + + +Energy: -383.526575 Convergence criteria Is converged +Maximum Force: 0.006971 0.002850 No +RMS Force: 0.003941 0.001900 No +Maximum Displacement: 0.001403 0.003150 Yes +RMS Displacement: 0.000793 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 53 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7820 -1.1006 0.3357 +1 C 1.3023 0.0400 -0.0323 +2 C -1.0705 1.6689 0.8594 +3 C 1.9826 -0.4351 1.2391 +4 C 2.2667 0.4230 -1.1328 +5 N 0.3063 -0.9213 -0.5089 +6 N -2.0400 -1.3660 -0.2461 +7 O -1.6489 1.6467 -0.3821 +8 H -2.1894 0.8437 -0.4281 +9 H 0.0185 -0.6843 -1.4512 +10 H -0.5996 -1.5116 1.3159 +11 H 0.7373 0.9340 0.2494 +12 H -2.5601 -2.0969 0.2212 +13 H -2.0203 -1.5709 -1.2379 +14 H -0.4118 2.5230 0.9842 +15 H -1.6525 1.3506 1.7116 +16 H 2.7577 0.2806 1.5158 +17 H 1.7178 0.7260 -2.0280 +18 H 2.4361 -1.4206 1.1205 +19 H 1.2707 -0.4727 2.0661 +20 H 2.8432 1.2889 -0.8037 +21 H 2.9558 -0.3818 -1.3896 + + +Energy: -383.526644 Convergence criteria Is converged +Maximum Force: 0.006935 0.002850 No +RMS Force: 0.003925 0.001900 No +Maximum Displacement: 0.001394 0.003150 Yes +RMS Displacement: 0.000788 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 54 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7820 -1.0934 0.3403 +1 C 1.3046 0.0421 -0.0326 +2 C -1.0761 1.6632 0.8598 +3 C 1.9844 -0.4358 1.2382 +4 C 2.2697 0.4198 -1.1347 +5 N 0.3045 -0.9154 -0.5057 +6 N -2.0379 -1.3619 -0.2474 +7 O -1.6581 1.6476 -0.3805 +8 H -2.1919 0.8407 -0.4301 +9 H 0.0167 -0.6823 -1.4492 +10 H -0.6014 -1.5153 1.3152 +11 H 0.7419 0.9387 0.2485 +12 H -2.5581 -2.0885 0.2228 +13 H -2.0114 -1.5710 -1.2353 +14 H -0.4179 2.5163 0.9860 +15 H -1.6635 1.3541 1.7121 +16 H 2.7602 0.2780 1.5174 +17 H 1.7208 0.7238 -2.0294 +18 H 2.4377 -1.4214 1.1178 +19 H 1.2718 -0.4755 2.0642 +20 H 2.8475 1.2848 -0.8061 +21 H 2.9586 -0.3850 -1.3929 + + +Energy: -383.527171 Convergence criteria Is converged +Maximum Force: 0.006830 0.002850 No +RMS Force: 0.004391 0.001900 No +Maximum Displacement: 0.010979 0.003150 No +RMS Displacement: 0.006511 0.002100 No + +---------------------------------------------------------------------- + Iteration: 55 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7824 -1.0921 0.3403 +1 C 1.3049 0.0423 -0.0327 +2 C -1.0771 1.6620 0.8600 +3 C 1.9846 -0.4359 1.2381 +4 C 2.2699 0.4196 -1.1349 +5 N 0.3046 -0.9151 -0.5056 +6 N -2.0372 -1.3607 -0.2466 +7 O -1.6590 1.6478 -0.3805 +8 H -2.1924 0.8402 -0.4305 +9 H 0.0165 -0.6819 -1.4488 +10 H -0.6013 -1.5157 1.3156 +11 H 0.7428 0.9391 0.2484 +12 H -2.5584 -2.0879 0.2233 +13 H -2.0105 -1.5713 -1.2362 +14 H -0.4184 2.5157 0.9862 +15 H -1.6648 1.3545 1.7124 +16 H 2.7605 0.2778 1.5175 +17 H 1.7211 0.7235 -2.0296 +18 H 2.4378 -1.4214 1.1174 +19 H 1.2719 -0.4758 2.0641 +20 H 2.8481 1.2844 -0.8065 +21 H 2.9587 -0.3854 -1.3930 + + +Energy: -383.527250 Convergence criteria Is converged +Maximum Force: 0.007065 0.002850 No +RMS Force: 0.003968 0.001900 No +Maximum Displacement: 0.001366 0.003150 Yes +RMS Displacement: 0.000878 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 56 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7824 -1.0909 0.3407 +1 C 1.3052 0.0425 -0.0327 +2 C -1.0779 1.6609 0.8601 +3 C 1.9849 -0.4360 1.2380 +4 C 2.2702 0.4194 -1.1350 +5 N 0.3047 -0.9148 -0.5055 +6 N -2.0368 -1.3599 -0.2464 +7 O -1.6600 1.6478 -0.3805 +8 H -2.1929 0.8399 -0.4308 +9 H 0.0163 -0.6816 -1.4486 +10 H -0.6013 -1.5160 1.3158 +11 H 0.7437 0.9396 0.2483 +12 H -2.5585 -2.0872 0.2236 +13 H -2.0096 -1.5714 -1.2364 +14 H -0.4189 2.5149 0.9863 +15 H -1.6663 1.3548 1.7126 +16 H 2.7608 0.2775 1.5177 +17 H 1.7215 0.7233 -2.0298 +18 H 2.4379 -1.4214 1.1170 +19 H 1.2720 -0.4761 2.0639 +20 H 2.8487 1.2840 -0.8068 +21 H 2.9587 -0.3858 -1.3932 + + +Energy: -383.527319 Convergence criteria Is converged +Maximum Force: 0.007088 0.002850 No +RMS Force: 0.003918 0.001900 No +Maximum Displacement: 0.001413 0.003150 Yes +RMS Displacement: 0.000794 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 57 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7824 -1.0897 0.3412 +1 C 1.3056 0.0426 -0.0327 +2 C -1.0787 1.6599 0.8602 +3 C 1.9851 -0.4360 1.2379 +4 C 2.2705 0.4192 -1.1352 +5 N 0.3048 -0.9144 -0.5053 +6 N -2.0366 -1.3592 -0.2464 +7 O -1.6610 1.6478 -0.3804 +8 H -2.1934 0.8395 -0.4311 +9 H 0.0161 -0.6812 -1.4483 +10 H -0.6013 -1.5162 1.3159 +11 H 0.7445 0.9400 0.2482 +12 H -2.5585 -2.0864 0.2239 +13 H -2.0087 -1.5715 -1.2364 +14 H -0.4195 2.5141 0.9865 +15 H -1.6677 1.3551 1.7129 +16 H 2.7610 0.2773 1.5179 +17 H 1.7218 0.7230 -2.0301 +18 H 2.4380 -1.4215 1.1167 +19 H 1.2722 -0.4764 2.0637 +20 H 2.8494 1.2836 -0.8071 +21 H 2.9588 -0.3861 -1.3934 + + +Energy: -383.527386 Convergence criteria Is converged +Maximum Force: 0.007060 0.002850 No +RMS Force: 0.003905 0.001900 No +Maximum Displacement: 0.001418 0.003150 Yes +RMS Displacement: 0.000784 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 58 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7824 -1.0885 0.3417 +1 C 1.3059 0.0428 -0.0328 +2 C -1.0794 1.6590 0.8603 +3 C 1.9853 -0.4361 1.2378 +4 C 2.2708 0.4189 -1.1354 +5 N 0.3048 -0.9141 -0.5051 +6 N -2.0364 -1.3585 -0.2464 +7 O -1.6620 1.6478 -0.3803 +8 H -2.1939 0.8392 -0.4315 +9 H 0.0159 -0.6808 -1.4480 +10 H -0.6013 -1.5164 1.3160 +11 H 0.7453 0.9405 0.2481 +12 H -2.5586 -2.0855 0.2242 +13 H -2.0078 -1.5716 -1.2364 +14 H -0.4201 2.5132 0.9867 +15 H -1.6691 1.3555 1.7131 +16 H 2.7613 0.2770 1.5180 +17 H 1.7222 0.7227 -2.0303 +18 H 2.4381 -1.4215 1.1163 +19 H 1.2723 -0.4767 2.0635 +20 H 2.8500 1.2832 -0.8075 +21 H 2.9588 -0.3865 -1.3936 + + +Energy: -383.527453 Convergence criteria Is converged +Maximum Force: 0.007028 0.002850 No +RMS Force: 0.003901 0.001900 No +Maximum Displacement: 0.001412 0.003150 Yes +RMS Displacement: 0.000781 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 59 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7826 -1.0912 0.3412 +1 C 1.3052 0.0420 -0.0328 +2 C -1.0786 1.6639 0.8603 +3 C 1.9847 -0.4361 1.2380 +4 C 2.2701 0.4192 -1.1349 +5 N 0.3045 -0.9152 -0.5054 +6 N -2.0386 -1.3589 -0.2468 +7 O -1.6599 1.6481 -0.3808 +8 H -2.1919 0.8397 -0.4304 +9 H 0.0165 -0.6823 -1.4489 +10 H -0.6017 -1.5173 1.3155 +11 H 0.7441 0.9398 0.2472 +12 H -2.5571 -2.0886 0.2229 +13 H -2.0096 -1.5720 -1.2355 +14 H -0.4178 2.5162 0.9861 +15 H -1.6657 1.3541 1.7129 +16 H 2.7605 0.2776 1.5174 +17 H 1.7210 0.7236 -2.0293 +18 H 2.4380 -1.4216 1.1175 +19 H 1.2719 -0.4762 2.0638 +20 H 2.8477 1.2843 -0.8062 +21 H 2.9591 -0.3853 -1.3934 + + +Energy: -383.527272 Convergence criteria Is converged +Maximum Force: 0.006574 0.002850 No +RMS Force: 0.003986 0.001900 No +Maximum Displacement: 0.004904 0.003150 No +RMS Displacement: 0.002346 0.002100 No + +---------------------------------------------------------------------- + Iteration: 60 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7828 -1.0900 0.3415 +1 C 1.3055 0.0422 -0.0329 +2 C -1.0794 1.6628 0.8604 +3 C 1.9849 -0.4362 1.2379 +4 C 2.2704 0.4190 -1.1351 +5 N 0.3045 -0.9148 -0.5052 +6 N -2.0380 -1.3581 -0.2464 +7 O -1.6607 1.6481 -0.3806 +8 H -2.1924 0.8393 -0.4308 +9 H 0.0163 -0.6819 -1.4486 +10 H -0.6017 -1.5176 1.3157 +11 H 0.7450 0.9402 0.2471 +12 H -2.5572 -2.0878 0.2232 +13 H -2.0086 -1.5722 -1.2359 +14 H -0.4184 2.5154 0.9863 +15 H -1.6670 1.3545 1.7131 +16 H 2.7608 0.2774 1.5176 +17 H 1.7213 0.7233 -2.0295 +18 H 2.4381 -1.4217 1.1171 +19 H 1.2720 -0.4765 2.0637 +20 H 2.8483 1.2839 -0.8065 +21 H 2.9592 -0.3857 -1.3936 + + +Energy: -383.527340 Convergence criteria Is converged +Maximum Force: 0.006753 0.002850 No +RMS Force: 0.003882 0.001900 No +Maximum Displacement: 0.001315 0.003150 Yes +RMS Displacement: 0.000797 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 61 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7828 -1.0889 0.3419 +1 C 1.3058 0.0424 -0.0329 +2 C -1.0802 1.6618 0.8604 +3 C 1.9852 -0.4363 1.2378 +4 C 2.2707 0.4188 -1.1353 +5 N 0.3046 -0.9145 -0.5050 +6 N -2.0377 -1.3575 -0.2463 +7 O -1.6617 1.6481 -0.3804 +8 H -2.1929 0.8390 -0.4311 +9 H 0.0161 -0.6815 -1.4483 +10 H -0.6017 -1.5178 1.3157 +11 H 0.7458 0.9407 0.2471 +12 H -2.5573 -2.0869 0.2235 +13 H -2.0077 -1.5722 -1.2359 +14 H -0.4190 2.5146 0.9864 +15 H -1.6684 1.3548 1.7133 +16 H 2.7610 0.2771 1.5178 +17 H 1.7217 0.7230 -2.0298 +18 H 2.4382 -1.4217 1.1167 +19 H 1.2721 -0.4768 2.0635 +20 H 2.8490 1.2835 -0.8068 +21 H 2.9592 -0.3861 -1.3938 + + +Energy: -383.527406 Convergence criteria Is converged +Maximum Force: 0.006813 0.002850 No +RMS Force: 0.003873 0.001900 No +Maximum Displacement: 0.001351 0.003150 Yes +RMS Displacement: 0.000776 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 62 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7828 -1.0877 0.3424 +1 C 1.3061 0.0426 -0.0329 +2 C -1.0809 1.6608 0.8605 +3 C 1.9854 -0.4363 1.2377 +4 C 2.2710 0.4186 -1.1355 +5 N 0.3046 -0.9142 -0.5048 +6 N -2.0373 -1.3569 -0.2463 +7 O -1.6626 1.6481 -0.3803 +8 H -2.1934 0.8386 -0.4315 +9 H 0.0159 -0.6811 -1.4480 +10 H -0.6018 -1.5180 1.3158 +11 H 0.7466 0.9411 0.2470 +12 H -2.5574 -2.0859 0.2237 +13 H -2.0068 -1.5722 -1.2359 +14 H -0.4197 2.5136 0.9866 +15 H -1.6697 1.3552 1.7135 +16 H 2.7613 0.2769 1.5180 +17 H 1.7221 0.7227 -2.0300 +18 H 2.4383 -1.4217 1.1163 +19 H 1.2723 -0.4771 2.0633 +20 H 2.8496 1.2831 -0.8072 +21 H 2.9593 -0.3865 -1.3939 + + +Energy: -383.527472 Convergence criteria Is converged +Maximum Force: 0.006837 0.002850 No +RMS Force: 0.003872 0.001900 No +Maximum Displacement: 0.001363 0.003150 Yes +RMS Displacement: 0.000775 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 63 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7828 -1.0866 0.3428 +1 C 1.3064 0.0428 -0.0330 +2 C -1.0816 1.6598 0.8606 +3 C 1.9856 -0.4364 1.2376 +4 C 2.2713 0.4184 -1.1357 +5 N 0.3046 -0.9138 -0.5046 +6 N -2.0370 -1.3563 -0.2463 +7 O -1.6636 1.6481 -0.3801 +8 H -2.1939 0.8383 -0.4318 +9 H 0.0157 -0.6807 -1.4477 +10 H -0.6018 -1.5181 1.3158 +11 H 0.7474 0.9416 0.2470 +12 H -2.5574 -2.0850 0.2240 +13 H -2.0059 -1.5723 -1.2358 +14 H -0.4204 2.5127 0.9868 +15 H -1.6711 1.3556 1.7136 +16 H 2.7616 0.2766 1.5181 +17 H 1.7224 0.7225 -2.0303 +18 H 2.4384 -1.4218 1.1159 +19 H 1.2724 -0.4774 2.0631 +20 H 2.8503 1.2827 -0.8075 +21 H 2.9593 -0.3869 -1.3941 + + +Energy: -383.527538 Convergence criteria Is converged +Maximum Force: 0.006851 0.002850 No +RMS Force: 0.003874 0.001900 No +Maximum Displacement: 0.001367 0.003150 Yes +RMS Displacement: 0.000774 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 64 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7839 -1.0957 0.3405 +1 C 1.3038 0.0403 -0.0331 +2 C -1.0795 1.6755 0.8604 +3 C 1.9836 -0.4363 1.2383 +4 C 2.2687 0.4199 -1.1341 +5 N 0.3043 -0.9186 -0.5065 +6 N -2.0425 -1.3572 -0.2456 +7 O -1.6567 1.6497 -0.3810 +8 H -2.1872 0.8395 -0.4277 +9 H 0.0171 -0.6860 -1.4503 +10 H -0.6032 -1.5227 1.3154 +11 H 0.7449 0.9389 0.2441 +12 H -2.5545 -2.0962 0.2204 +13 H -2.0116 -1.5740 -1.2360 +14 H -0.4136 2.5258 0.9850 +15 H -1.6595 1.3515 1.7128 +16 H 2.7591 0.2782 1.5166 +17 H 1.7188 0.7249 -2.0276 +18 H 2.4375 -1.4215 1.1192 +19 H 1.2710 -0.4759 2.0644 +20 H 2.8435 1.2859 -0.8033 +21 H 2.9597 -0.3824 -1.3934 + + +Energy: -383.526941 Convergence criteria Is converged +Maximum Force: 0.006052 0.002850 No +RMS Force: 0.003863 0.001900 No +Maximum Displacement: 0.015721 0.003150 No +RMS Displacement: 0.007760 0.002100 No + +---------------------------------------------------------------------- + Iteration: 65 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7838 -1.0947 0.3409 +1 C 1.3042 0.0405 -0.0331 +2 C -1.0800 1.6747 0.8606 +3 C 1.9838 -0.4363 1.2382 +4 C 2.2690 0.4197 -1.1343 +5 N 0.3043 -0.9183 -0.5062 +6 N -2.0422 -1.3572 -0.2458 +7 O -1.6576 1.6497 -0.3808 +8 H -2.1877 0.8393 -0.4280 +9 H 0.0169 -0.6856 -1.4499 +10 H -0.6032 -1.5229 1.3154 +11 H 0.7456 0.9394 0.2442 +12 H -2.5545 -2.0950 0.2206 +13 H -2.0107 -1.5739 -1.2358 +14 H -0.4146 2.5247 0.9852 +15 H -1.6607 1.3520 1.7129 +16 H 2.7594 0.2779 1.5167 +17 H 1.7192 0.7246 -2.0279 +18 H 2.4376 -1.4216 1.1188 +19 H 1.2711 -0.4762 2.0642 +20 H 2.8442 1.2855 -0.8037 +21 H 2.9598 -0.3828 -1.3936 + + +Energy: -383.527006 Convergence criteria Is converged +Maximum Force: 0.006065 0.002850 No +RMS Force: 0.003799 0.001900 No +Maximum Displacement: 0.001210 0.003150 Yes +RMS Displacement: 0.000773 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 66 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7838 -1.0937 0.3413 +1 C 1.3045 0.0406 -0.0332 +2 C -1.0807 1.6739 0.8607 +3 C 1.9840 -0.4364 1.2381 +4 C 2.2693 0.4195 -1.1345 +5 N 0.3043 -0.9179 -0.5059 +6 N -2.0417 -1.3570 -0.2459 +7 O -1.6585 1.6497 -0.3806 +8 H -2.1881 0.8390 -0.4283 +9 H 0.0166 -0.6852 -1.4496 +10 H -0.6032 -1.5231 1.3153 +11 H 0.7463 0.9399 0.2442 +12 H -2.5546 -2.0939 0.2208 +13 H -2.0098 -1.5738 -1.2357 +14 H -0.4155 2.5238 0.9853 +15 H -1.6619 1.3525 1.7130 +16 H 2.7597 0.2777 1.5169 +17 H 1.7196 0.7243 -2.0282 +18 H 2.4377 -1.4216 1.1184 +19 H 1.2712 -0.4765 2.0640 +20 H 2.8449 1.2851 -0.8040 +21 H 2.9599 -0.3832 -1.3938 + + +Energy: -383.527070 Convergence criteria Is converged +Maximum Force: 0.006185 0.002850 No +RMS Force: 0.003781 0.001900 No +Maximum Displacement: 0.001213 0.003150 Yes +RMS Displacement: 0.000760 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 67 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7838 -1.0928 0.3417 +1 C 1.3048 0.0408 -0.0332 +2 C -1.0813 1.6730 0.8608 +3 C 1.9842 -0.4364 1.2380 +4 C 2.2696 0.4193 -1.1347 +5 N 0.3042 -0.9175 -0.5056 +6 N -2.0412 -1.3567 -0.2460 +7 O -1.6594 1.6497 -0.3804 +8 H -2.1885 0.8387 -0.4286 +9 H 0.0164 -0.6849 -1.4492 +10 H -0.6032 -1.5233 1.3153 +11 H 0.7469 0.9404 0.2443 +12 H -2.5547 -2.0928 0.2211 +13 H -2.0089 -1.5737 -1.2356 +14 H -0.4164 2.5229 0.9855 +15 H -1.6632 1.3530 1.7131 +16 H 2.7599 0.2774 1.5171 +17 H 1.7199 0.7240 -2.0285 +18 H 2.4378 -1.4217 1.1180 +19 H 1.2714 -0.4768 2.0638 +20 H 2.8456 1.2847 -0.8044 +21 H 2.9599 -0.3837 -1.3940 + + +Energy: -383.527132 Convergence criteria Is converged +Maximum Force: 0.006288 0.002850 No +RMS Force: 0.003773 0.001900 No +Maximum Displacement: 0.001237 0.003150 Yes +RMS Displacement: 0.000756 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 68 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7838 -1.0918 0.3421 +1 C 1.3051 0.0410 -0.0332 +2 C -1.0820 1.6721 0.8609 +3 C 1.9844 -0.4365 1.2379 +4 C 2.2700 0.4191 -1.1349 +5 N 0.3042 -0.9171 -0.5053 +6 N -2.0408 -1.3563 -0.2460 +7 O -1.6603 1.6497 -0.3802 +8 H -2.1890 0.8385 -0.4289 +9 H 0.0162 -0.6845 -1.4489 +10 H -0.6032 -1.5235 1.3152 +11 H 0.7476 0.9408 0.2443 +12 H -2.5548 -2.0918 0.2213 +13 H -2.0081 -1.5737 -1.2355 +14 H -0.4172 2.5220 0.9856 +15 H -1.6644 1.3535 1.7133 +16 H 2.7602 0.2772 1.5173 +17 H 1.7203 0.7237 -2.0288 +18 H 2.4379 -1.4217 1.1176 +19 H 1.2715 -0.4771 2.0637 +20 H 2.8463 1.2844 -0.8048 +21 H 2.9600 -0.3841 -1.3942 + + +Energy: -383.527195 Convergence criteria Is converged +Maximum Force: 0.006371 0.002850 No +RMS Force: 0.003768 0.001900 No +Maximum Displacement: 0.001258 0.003150 Yes +RMS Displacement: 0.000755 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 69 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7845 -1.1234 0.3377 +1 C 1.2975 0.0359 -0.0337 +2 C -1.0751 1.7203 0.8595 +3 C 1.9783 -0.4355 1.2394 +4 C 2.2631 0.4220 -1.1321 +5 N 0.3026 -0.9288 -0.5087 +6 N -2.0465 -1.3712 -0.2471 +7 O -1.6475 1.6596 -0.3798 +8 H -2.1662 0.8409 -0.4123 +9 H 0.0149 -0.7015 -1.4541 +10 H -0.6110 -1.5491 1.3141 +11 H 0.7418 0.9366 0.2414 +12 H -2.5520 -2.1164 0.2138 +13 H -2.0173 -1.5741 -1.2393 +14 H -0.4149 2.5703 0.9827 +15 H -1.6313 1.3505 1.7087 +16 H 2.7553 0.2782 1.5158 +17 H 1.7141 0.7266 -2.0260 +18 H 2.4353 -1.4189 1.1231 +19 H 1.2677 -0.4764 2.0672 +20 H 2.8327 1.2888 -0.7950 +21 H 2.9630 -0.3705 -1.3967 + + +Energy: -383.525861 Convergence criteria Is converged +Maximum Force: 0.005918 0.002850 No +RMS Force: 0.003601 0.001900 No +Maximum Displacement: 0.048319 0.003150 No +RMS Displacement: 0.022410 0.002100 No + +---------------------------------------------------------------------- + Iteration: 70 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7845 -1.1226 0.3379 +1 C 1.2978 0.0362 -0.0337 +2 C -1.0763 1.7194 0.8599 +3 C 1.9786 -0.4357 1.2393 +4 C 2.2635 0.4218 -1.1324 +5 N 0.3027 -0.9286 -0.5082 +6 N -2.0461 -1.3708 -0.2471 +7 O -1.6482 1.6595 -0.3797 +8 H -2.1666 0.8407 -0.4126 +9 H 0.0148 -0.7012 -1.4535 +10 H -0.6107 -1.5494 1.3139 +11 H 0.7422 0.9371 0.2415 +12 H -2.5524 -2.1156 0.2139 +13 H -2.0166 -1.5743 -1.2394 +14 H -0.4157 2.5700 0.9828 +15 H -1.6322 1.3512 1.7089 +16 H 2.7555 0.2781 1.5159 +17 H 1.7144 0.7264 -2.0263 +18 H 2.4354 -1.4192 1.1226 +19 H 1.2678 -0.4766 2.0669 +20 H 2.8333 1.2885 -0.7954 +21 H 2.9630 -0.3712 -1.3968 + + +Energy: -383.525917 Convergence criteria Is converged +Maximum Force: 0.004817 0.002850 No +RMS Force: 0.003479 0.001900 No +Maximum Displacement: 0.001184 0.003150 Yes +RMS Displacement: 0.000720 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 71 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7844 -1.1218 0.3382 +1 C 1.2982 0.0364 -0.0336 +2 C -1.0772 1.7188 0.8602 +3 C 1.9789 -0.4359 1.2392 +4 C 2.2639 0.4217 -1.1326 +5 N 0.3028 -0.9283 -0.5078 +6 N -2.0457 -1.3705 -0.2472 +7 O -1.6488 1.6594 -0.3796 +8 H -2.1671 0.8405 -0.4129 +9 H 0.0146 -0.7008 -1.4529 +10 H -0.6104 -1.5497 1.3138 +11 H 0.7426 0.9375 0.2416 +12 H -2.5527 -2.1146 0.2139 +13 H -2.0158 -1.5744 -1.2395 +14 H -0.4166 2.5695 0.9828 +15 H -1.6331 1.3517 1.7092 +16 H 2.7556 0.2779 1.5161 +17 H 1.7148 0.7262 -2.0266 +18 H 2.4355 -1.4195 1.1221 +19 H 1.2679 -0.4769 2.0667 +20 H 2.8340 1.2883 -0.7958 +21 H 2.9629 -0.3719 -1.3968 + + +Energy: -383.525970 Convergence criteria Is converged +Maximum Force: 0.005127 0.002850 No +RMS Force: 0.003446 0.001900 No +Maximum Displacement: 0.000963 0.003150 Yes +RMS Displacement: 0.000696 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 72 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7843 -1.1210 0.3386 +1 C 1.2985 0.0367 -0.0336 +2 C -1.0780 1.7182 0.8604 +3 C 1.9792 -0.4360 1.2391 +4 C 2.2642 0.4215 -1.1328 +5 N 0.3030 -0.9279 -0.5075 +6 N -2.0453 -1.3701 -0.2473 +7 O -1.6495 1.6593 -0.3794 +8 H -2.1675 0.8402 -0.4131 +9 H 0.0145 -0.7005 -1.4524 +10 H -0.6101 -1.5500 1.3137 +11 H 0.7431 0.9379 0.2417 +12 H -2.5531 -2.1137 0.2140 +13 H -2.0151 -1.5745 -1.2395 +14 H -0.4175 2.5690 0.9829 +15 H -1.6341 1.3522 1.7095 +16 H 2.7558 0.2778 1.5162 +17 H 1.7151 0.7260 -2.0269 +18 H 2.4356 -1.4197 1.1216 +19 H 1.2680 -0.4771 2.0665 +20 H 2.8346 1.2880 -0.7963 +21 H 2.9629 -0.3725 -1.3969 + + +Energy: -383.526022 Convergence criteria Is converged +Maximum Force: 0.005279 0.002850 No +RMS Force: 0.003424 0.001900 No +Maximum Displacement: 0.001025 0.003150 Yes +RMS Displacement: 0.000689 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 73 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7842 -1.1202 0.3390 +1 C 1.2988 0.0370 -0.0335 +2 C -1.0787 1.7177 0.8605 +3 C 1.9794 -0.4362 1.2391 +4 C 2.2646 0.4213 -1.1331 +5 N 0.3031 -0.9276 -0.5071 +6 N -2.0449 -1.3698 -0.2474 +7 O -1.6502 1.6591 -0.3793 +8 H -2.1680 0.8400 -0.4134 +9 H 0.0143 -0.7001 -1.4519 +10 H -0.6098 -1.5503 1.3135 +11 H 0.7436 0.9383 0.2418 +12 H -2.5534 -2.1128 0.2141 +13 H -2.0144 -1.5747 -1.2395 +14 H -0.4184 2.5685 0.9830 +15 H -1.6352 1.3526 1.7099 +16 H 2.7560 0.2777 1.5164 +17 H 1.7154 0.7258 -2.0272 +18 H 2.4357 -1.4199 1.1211 +19 H 1.2681 -0.4774 2.0663 +20 H 2.8353 1.2878 -0.7967 +21 H 2.9628 -0.3731 -1.3969 + + +Energy: -383.526073 Convergence criteria Is converged +Maximum Force: 0.005374 0.002850 No +RMS Force: 0.003407 0.001900 No +Maximum Displacement: 0.001056 0.003150 Yes +RMS Displacement: 0.000685 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 74 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7842 -1.1427 0.3381 +1 C 1.2949 0.0339 -0.0337 +2 C -1.0823 1.7607 0.8621 +3 C 1.9761 -0.4368 1.2397 +4 C 2.2611 0.4231 -1.1325 +5 N 0.3040 -0.9386 -0.5070 +6 N -2.0470 -1.3810 -0.2492 +7 O -1.6434 1.6673 -0.3777 +8 H -2.1500 0.8403 -0.3999 +9 H 0.0116 -0.7132 -1.4511 +10 H -0.6133 -1.5789 1.3111 +11 H 0.7445 0.9382 0.2394 +12 H -2.5549 -2.1283 0.2069 +13 H -2.0164 -1.5767 -1.2442 +14 H -0.4252 2.6124 0.9801 +15 H -1.6120 1.3548 1.7095 +16 H 2.7524 0.2776 1.5163 +17 H 1.7125 0.7265 -2.0277 +18 H 2.4335 -1.4196 1.1212 +19 H 1.2653 -0.4794 2.0675 +20 H 2.8289 1.2902 -0.7914 +21 H 2.9638 -0.3662 -1.3989 + + +Energy: -383.525474 Convergence criteria Is converged +Maximum Force: 0.004967 0.002850 No +RMS Force: 0.003301 0.001900 No +Maximum Displacement: 0.043837 0.003150 No +RMS Displacement: 0.018266 0.002100 No + +---------------------------------------------------------------------- + Iteration: 75 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7840 -1.1423 0.3386 +1 C 1.2952 0.0343 -0.0336 +2 C -1.0831 1.7602 0.8623 +3 C 1.9764 -0.4369 1.2395 +4 C 2.2614 0.4229 -1.1327 +5 N 0.3040 -0.9381 -0.5066 +6 N -2.0467 -1.3807 -0.2496 +7 O -1.6441 1.6670 -0.3776 +8 H -2.1504 0.8401 -0.4001 +9 H 0.0116 -0.7129 -1.4507 +10 H -0.6129 -1.5792 1.3108 +11 H 0.7447 0.9385 0.2395 +12 H -2.5553 -2.1273 0.2068 +13 H -2.0158 -1.5768 -1.2439 +14 H -0.4261 2.6122 0.9801 +15 H -1.6128 1.3553 1.7099 +16 H 2.7526 0.2775 1.5165 +17 H 1.7129 0.7264 -2.0279 +18 H 2.4337 -1.4198 1.1208 +19 H 1.2654 -0.4797 2.0672 +20 H 2.8294 1.2899 -0.7920 +21 H 2.9638 -0.3670 -1.3989 + + +Energy: -383.525521 Convergence criteria Is converged +Maximum Force: 0.004892 0.002850 No +RMS Force: 0.003233 0.001900 No +Maximum Displacement: 0.000993 0.003150 Yes +RMS Displacement: 0.000660 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 76 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7839 -1.1418 0.3389 +1 C 1.2955 0.0346 -0.0336 +2 C -1.0838 1.7598 0.8625 +3 C 1.9767 -0.4370 1.2394 +4 C 2.2617 0.4226 -1.1329 +5 N 0.3041 -0.9375 -0.5061 +6 N -2.0463 -1.3804 -0.2498 +7 O -1.6447 1.6668 -0.3775 +8 H -2.1508 0.8399 -0.4004 +9 H 0.0116 -0.7125 -1.4502 +10 H -0.6125 -1.5795 1.3107 +11 H 0.7448 0.9388 0.2396 +12 H -2.5556 -2.1263 0.2067 +13 H -2.0151 -1.5770 -1.2439 +14 H -0.4270 2.6120 0.9802 +15 H -1.6137 1.3558 1.7103 +16 H 2.7527 0.2774 1.5167 +17 H 1.7132 0.7262 -2.0280 +18 H 2.4338 -1.4201 1.1204 +19 H 1.2655 -0.4799 2.0669 +20 H 2.8300 1.2896 -0.7925 +21 H 2.9637 -0.3677 -1.3988 + + +Energy: -383.525567 Convergence criteria Is converged +Maximum Force: 0.004809 0.002850 No +RMS Force: 0.003203 0.001900 No +Maximum Displacement: 0.000978 0.003150 Yes +RMS Displacement: 0.000647 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 77 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7838 -1.1414 0.3392 +1 C 1.2958 0.0349 -0.0335 +2 C -1.0845 1.7594 0.8626 +3 C 1.9770 -0.4372 1.2393 +4 C 2.2620 0.4224 -1.1330 +5 N 0.3042 -0.9370 -0.5058 +6 N -2.0459 -1.3800 -0.2499 +7 O -1.6453 1.6666 -0.3774 +8 H -2.1513 0.8397 -0.4006 +9 H 0.0115 -0.7121 -1.4498 +10 H -0.6121 -1.5798 1.3105 +11 H 0.7450 0.9391 0.2397 +12 H -2.5559 -2.1254 0.2066 +13 H -2.0145 -1.5772 -1.2438 +14 H -0.4279 2.6117 0.9802 +15 H -1.6146 1.3562 1.7108 +16 H 2.7529 0.2772 1.5168 +17 H 1.7135 0.7260 -2.0282 +18 H 2.4339 -1.4203 1.1199 +19 H 1.2657 -0.4802 2.0666 +20 H 2.8305 1.2893 -0.7930 +21 H 2.9636 -0.3684 -1.3988 + + +Energy: -383.525612 Convergence criteria Is converged +Maximum Force: 0.004758 0.002850 No +RMS Force: 0.003180 0.001900 No +Maximum Displacement: 0.000962 0.003150 Yes +RMS Displacement: 0.000641 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 78 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7836 -1.1409 0.3395 +1 C 1.2960 0.0352 -0.0334 +2 C -1.0851 1.7590 0.8628 +3 C 1.9773 -0.4373 1.2392 +4 C 2.2623 0.4221 -1.1332 +5 N 0.3042 -0.9365 -0.5054 +6 N -2.0455 -1.3797 -0.2501 +7 O -1.6459 1.6664 -0.3773 +8 H -2.1518 0.8394 -0.4009 +9 H 0.0115 -0.7117 -1.4494 +10 H -0.6117 -1.5801 1.3104 +11 H 0.7452 0.9393 0.2398 +12 H -2.5563 -2.1244 0.2066 +13 H -2.0138 -1.5775 -1.2438 +14 H -0.4288 2.6115 0.9803 +15 H -1.6155 1.3567 1.7112 +16 H 2.7531 0.2771 1.5170 +17 H 1.7139 0.7259 -2.0284 +18 H 2.4340 -1.4206 1.1195 +19 H 1.2658 -0.4804 2.0663 +20 H 2.8311 1.2890 -0.7936 +21 H 2.9635 -0.3691 -1.3988 + + +Energy: -383.525656 Convergence criteria Is converged +Maximum Force: 0.004728 0.002850 No +RMS Force: 0.003160 0.001900 No +Maximum Displacement: 0.000952 0.003150 Yes +RMS Displacement: 0.000636 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 79 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7820 -1.1564 0.3453 +1 C 1.2967 0.0366 -0.0329 +2 C -1.1035 1.8019 0.8678 +3 C 1.9783 -0.4402 1.2379 +4 C 2.2638 0.4197 -1.1360 +5 N 0.3058 -0.9408 -0.4985 +6 N -2.0414 -1.3858 -0.2544 +7 O -1.6510 1.6741 -0.3727 +8 H -2.1378 0.8349 -0.3893 +9 H 0.0065 -0.7211 -1.4408 +10 H -0.6113 -1.6212 1.3054 +11 H 0.7531 0.9461 0.2377 +12 H -2.5623 -2.1256 0.1983 +13 H -2.0021 -1.5828 -1.2482 +14 H -0.4531 2.6575 0.9783 +15 H -1.6059 1.3680 1.7164 +16 H 2.7525 0.2739 1.5201 +17 H 1.7167 0.7231 -2.0326 +18 H 2.4337 -1.4238 1.1116 +19 H 1.2647 -0.4881 2.0631 +20 H 2.8341 1.2859 -0.7957 +21 H 2.9646 -0.3723 -1.4024 + + +Energy: -383.525841 Convergence criteria Is converged +Maximum Force: 0.004506 0.002850 No +RMS Force: 0.002980 0.001900 No +Maximum Displacement: 0.045973 0.003150 No +RMS Displacement: 0.019783 0.002100 No + +---------------------------------------------------------------------- + Iteration: 80 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7818 -1.1563 0.3457 +1 C 1.2969 0.0369 -0.0328 +2 C -1.1040 1.8016 0.8678 +3 C 1.9785 -0.4402 1.2378 +4 C 2.2639 0.4194 -1.1360 +5 N 0.3058 -0.9402 -0.4984 +6 N -2.0411 -1.3853 -0.2546 +7 O -1.6516 1.6737 -0.3727 +8 H -2.1382 0.8347 -0.3895 +9 H 0.0067 -0.7205 -1.4407 +10 H -0.6109 -1.6214 1.3053 +11 H 0.7530 0.9462 0.2378 +12 H -2.5626 -2.1247 0.1983 +13 H -2.0015 -1.5831 -1.2482 +14 H -0.4539 2.6575 0.9783 +15 H -1.6068 1.3683 1.7169 +16 H 2.7527 0.2737 1.5203 +17 H 1.7170 0.7229 -2.0326 +18 H 2.4338 -1.4238 1.1112 +19 H 1.2649 -0.4883 2.0629 +20 H 2.8346 1.2856 -0.7963 +21 H 2.9643 -0.3729 -1.4022 + + +Energy: -383.525879 Convergence criteria Is converged +Maximum Force: 0.004633 0.002850 No +RMS Force: 0.002930 0.001900 No +Maximum Displacement: 0.000901 0.003150 Yes +RMS Displacement: 0.000596 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 81 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7816 -1.1562 0.3459 +1 C 1.2971 0.0371 -0.0327 +2 C -1.1044 1.8012 0.8679 +3 C 1.9788 -0.4403 1.2376 +4 C 2.2641 0.4191 -1.1360 +5 N 0.3058 -0.9396 -0.4982 +6 N -2.0409 -1.3848 -0.2547 +7 O -1.6521 1.6734 -0.3726 +8 H -2.1387 0.8345 -0.3896 +9 H 0.0068 -0.7200 -1.4406 +10 H -0.6105 -1.6216 1.3052 +11 H 0.7531 0.9464 0.2380 +12 H -2.5629 -2.1238 0.1983 +13 H -2.0010 -1.5834 -1.2482 +14 H -0.4546 2.6576 0.9784 +15 H -1.6076 1.3686 1.7173 +16 H 2.7530 0.2735 1.5205 +17 H 1.7173 0.7227 -2.0326 +18 H 2.4339 -1.4239 1.1108 +19 H 1.2651 -0.4886 2.0626 +20 H 2.8351 1.2852 -0.7969 +21 H 2.9641 -0.3736 -1.4021 + + +Energy: -383.525917 Convergence criteria Is converged +Maximum Force: 0.004661 0.002850 No +RMS Force: 0.002905 0.001900 No +Maximum Displacement: 0.000927 0.003150 Yes +RMS Displacement: 0.000586 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 82 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7814 -1.1561 0.3462 +1 C 1.2973 0.0374 -0.0326 +2 C -1.1049 1.8009 0.8680 +3 C 1.9790 -0.4403 1.2375 +4 C 2.2642 0.4188 -1.1360 +5 N 0.3058 -0.9390 -0.4981 +6 N -2.0406 -1.3843 -0.2548 +7 O -1.6527 1.6732 -0.3725 +8 H -2.1392 0.8342 -0.3898 +9 H 0.0069 -0.7195 -1.4404 +10 H -0.6101 -1.6218 1.3052 +11 H 0.7531 0.9465 0.2381 +12 H -2.5631 -2.1228 0.1982 +13 H -2.0004 -1.5837 -1.2482 +14 H -0.4554 2.6576 0.9784 +15 H -1.6085 1.3690 1.7177 +16 H 2.7533 0.2734 1.5207 +17 H 1.7176 0.7225 -2.0327 +18 H 2.4341 -1.4239 1.1105 +19 H 1.2653 -0.4889 2.0624 +20 H 2.8356 1.2848 -0.7975 +21 H 2.9639 -0.3743 -1.4019 + + +Energy: -383.525954 Convergence criteria Is converged +Maximum Force: 0.004668 0.002850 No +RMS Force: 0.002885 0.001900 No +Maximum Displacement: 0.000932 0.003150 Yes +RMS Displacement: 0.000581 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 83 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7812 -1.1559 0.3463 +1 C 1.2974 0.0376 -0.0325 +2 C -1.1054 1.8005 0.8681 +3 C 1.9793 -0.4403 1.2374 +4 C 2.2644 0.4186 -1.1361 +5 N 0.3058 -0.9385 -0.4979 +6 N -2.0403 -1.3838 -0.2549 +7 O -1.6532 1.6729 -0.3724 +8 H -2.1396 0.8339 -0.3899 +9 H 0.0070 -0.7190 -1.4403 +10 H -0.6097 -1.6221 1.3052 +11 H 0.7531 0.9467 0.2383 +12 H -2.5634 -2.1219 0.1982 +13 H -1.9998 -1.5840 -1.2481 +14 H -0.4562 2.6576 0.9785 +15 H -1.6093 1.3693 1.7180 +16 H 2.7535 0.2732 1.5209 +17 H 1.7179 0.7224 -2.0327 +18 H 2.4342 -1.4240 1.1101 +19 H 1.2655 -0.4892 2.0622 +20 H 2.8362 1.2845 -0.7981 +21 H 2.9637 -0.3749 -1.4018 + + +Energy: -383.525990 Convergence criteria Is converged +Maximum Force: 0.004669 0.002850 No +RMS Force: 0.002868 0.001900 No +Maximum Displacement: 0.000934 0.003150 Yes +RMS Displacement: 0.000577 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 84 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7780 -1.1634 0.3554 +1 C 1.3010 0.0425 -0.0312 +2 C -1.1286 1.8293 0.8736 +3 C 1.9838 -0.4436 1.2347 +4 C 2.2690 0.4119 -1.1396 +5 N 0.3059 -0.9326 -0.4889 +6 N -2.0334 -1.3800 -0.2596 +7 O -1.6674 1.6764 -0.3668 +8 H -2.1347 0.8257 -0.3835 +9 H 0.0035 -0.7200 -1.4308 +10 H -0.6058 -1.6598 1.3002 +11 H 0.7620 0.9563 0.2371 +12 H -2.5699 -2.1093 0.1917 +13 H -1.9797 -1.5921 -1.2503 +14 H -0.4868 2.6916 0.9781 +15 H -1.6159 1.3837 1.7265 +16 H 2.7571 0.2675 1.5262 +17 H 1.7245 0.7173 -2.0368 +18 H 2.4363 -1.4278 1.0985 +19 H 1.2670 -0.4996 2.0560 +20 H 2.8460 1.2763 -0.8071 +21 H 2.9640 -0.3865 -1.4047 + + +Energy: -383.526607 Convergence criteria Is converged +Maximum Force: 0.004709 0.002850 No +RMS Force: 0.002711 0.001900 No +Maximum Displacement: 0.037742 0.003150 No +RMS Displacement: 0.019060 0.002100 No + +---------------------------------------------------------------------- + Iteration: 85 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7778 -1.1634 0.3555 +1 C 1.3012 0.0427 -0.0311 +2 C -1.1290 1.8287 0.8738 +3 C 1.9840 -0.4435 1.2347 +4 C 2.2691 0.4118 -1.1396 +5 N 0.3059 -0.9323 -0.4890 +6 N -2.0332 -1.3796 -0.2597 +7 O -1.6678 1.6760 -0.3667 +8 H -2.1351 0.8255 -0.3835 +9 H 0.0036 -0.7194 -1.4309 +10 H -0.6055 -1.6599 1.3001 +11 H 0.7621 0.9564 0.2373 +12 H -2.5702 -2.1083 0.1918 +13 H -1.9792 -1.5924 -1.2503 +14 H -0.4875 2.6917 0.9780 +15 H -1.6166 1.3840 1.7266 +16 H 2.7574 0.2673 1.5263 +17 H 1.7246 0.7171 -2.0369 +18 H 2.4364 -1.4277 1.0982 +19 H 1.2672 -0.4999 2.0559 +20 H 2.8466 1.2759 -0.8076 +21 H 2.9636 -0.3871 -1.4044 + + +Energy: -383.526639 Convergence criteria Is converged +Maximum Force: 0.004654 0.002850 No +RMS Force: 0.002678 0.001900 No +Maximum Displacement: 0.000942 0.003150 Yes +RMS Displacement: 0.000542 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 86 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7776 -1.1634 0.3555 +1 C 1.3013 0.0429 -0.0311 +2 C -1.1294 1.8284 0.8739 +3 C 1.9842 -0.4435 1.2347 +4 C 2.2691 0.4116 -1.1396 +5 N 0.3060 -0.9321 -0.4891 +6 N -2.0330 -1.3791 -0.2598 +7 O -1.6682 1.6757 -0.3666 +8 H -2.1355 0.8253 -0.3835 +9 H 0.0038 -0.7187 -1.4310 +10 H -0.6051 -1.6600 1.3000 +11 H 0.7623 0.9565 0.2375 +12 H -2.5705 -2.1074 0.1919 +13 H -1.9787 -1.5927 -1.2502 +14 H -0.4883 2.6917 0.9780 +15 H -1.6173 1.3843 1.7268 +16 H 2.7577 0.2671 1.5265 +17 H 1.7248 0.7168 -2.0369 +18 H 2.4366 -1.4275 1.0978 +19 H 1.2674 -0.5002 2.0558 +20 H 2.8472 1.2756 -0.8081 +21 H 2.9632 -0.3877 -1.4041 + + +Energy: -383.526671 Convergence criteria Is converged +Maximum Force: 0.004636 0.002850 No +RMS Force: 0.002662 0.001900 No +Maximum Displacement: 0.000931 0.003150 Yes +RMS Displacement: 0.000536 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 87 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7773 -1.1634 0.3555 +1 C 1.3014 0.0431 -0.0310 +2 C -1.1297 1.8280 0.8739 +3 C 1.9843 -0.4435 1.2347 +4 C 2.2692 0.4115 -1.1396 +5 N 0.3060 -0.9318 -0.4892 +6 N -2.0329 -1.3787 -0.2599 +7 O -1.6686 1.6754 -0.3665 +8 H -2.1360 0.8250 -0.3834 +9 H 0.0039 -0.7181 -1.4310 +10 H -0.6047 -1.6601 1.2999 +11 H 0.7624 0.9567 0.2378 +12 H -2.5708 -2.1065 0.1920 +13 H -1.9782 -1.5929 -1.2502 +14 H -0.4891 2.6917 0.9780 +15 H -1.6180 1.3846 1.7270 +16 H 2.7580 0.2669 1.5267 +17 H 1.7250 0.7165 -2.0370 +18 H 2.4367 -1.4274 1.0975 +19 H 1.2676 -0.5004 2.0558 +20 H 2.8478 1.2753 -0.8085 +21 H 2.9628 -0.3883 -1.4038 + + +Energy: -383.526702 Convergence criteria Is converged +Maximum Force: 0.004628 0.002850 No +RMS Force: 0.002649 0.001900 No +Maximum Displacement: 0.000927 0.003150 Yes +RMS Displacement: 0.000532 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 88 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7771 -1.1634 0.3555 +1 C 1.3015 0.0433 -0.0309 +2 C -1.1301 1.8276 0.8740 +3 C 1.9845 -0.4434 1.2346 +4 C 2.2693 0.4113 -1.1396 +5 N 0.3061 -0.9315 -0.4892 +6 N -2.0327 -1.3782 -0.2600 +7 O -1.6690 1.6751 -0.3664 +8 H -2.1364 0.8248 -0.3834 +9 H 0.0040 -0.7174 -1.4311 +10 H -0.6044 -1.6602 1.2998 +11 H 0.7626 0.9569 0.2380 +12 H -2.5711 -2.1056 0.1921 +13 H -1.9777 -1.5932 -1.2501 +14 H -0.4898 2.6917 0.9780 +15 H -1.6188 1.3848 1.7272 +16 H 2.7583 0.2668 1.5268 +17 H 1.7251 0.7163 -2.0370 +18 H 2.4369 -1.4273 1.0971 +19 H 1.2678 -0.5007 2.0557 +20 H 2.8484 1.2749 -0.8090 +21 H 2.9624 -0.3889 -1.4036 + + +Energy: -383.526733 Convergence criteria Is converged +Maximum Force: 0.004623 0.002850 No +RMS Force: 0.002637 0.001900 No +Maximum Displacement: 0.000926 0.003150 Yes +RMS Displacement: 0.000530 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 89 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7691 -1.1858 0.3616 +1 C 1.3038 0.0500 -0.0280 +2 C -1.1551 1.8673 0.8808 +3 C 1.9895 -0.4456 1.2322 +4 C 2.2724 0.4044 -1.1421 +5 N 0.3083 -0.9269 -0.4830 +6 N -2.0220 -1.3781 -0.2678 +7 O -1.6829 1.6768 -0.3591 +8 H -2.1299 0.8147 -0.3694 +9 H 0.0012 -0.7137 -1.4233 +10 H -0.5955 -1.7090 1.2926 +11 H 0.7694 0.9664 0.2426 +12 H -2.5859 -2.0857 0.1847 +13 H -1.9548 -1.6047 -1.2552 +14 H -0.5359 2.7481 0.9760 +15 H -1.6218 1.4048 1.7369 +16 H 2.7648 0.2588 1.5347 +17 H 1.7325 0.7076 -2.0426 +18 H 2.4398 -1.4281 1.0808 +19 H 1.2709 -0.5149 2.0503 +20 H 2.8646 1.2631 -0.8228 +21 H 2.9557 -0.4057 -1.4017 + + +Energy: -383.527438 Convergence criteria Is converged +Maximum Force: 0.004600 0.002850 No +RMS Force: 0.002526 0.001900 No +Maximum Displacement: 0.056333 0.003150 No +RMS Displacement: 0.026558 0.002100 No + +---------------------------------------------------------------------- + Iteration: 90 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7689 -1.1856 0.3613 +1 C 1.3039 0.0501 -0.0279 +2 C -1.1556 1.8670 0.8807 +3 C 1.9897 -0.4456 1.2323 +4 C 2.2725 0.4043 -1.1421 +5 N 0.3085 -0.9268 -0.4830 +6 N -2.0220 -1.3776 -0.2677 +7 O -1.6830 1.6766 -0.3588 +8 H -2.1302 0.8145 -0.3692 +9 H 0.0013 -0.7130 -1.4232 +10 H -0.5952 -1.7091 1.2923 +11 H 0.7695 0.9665 0.2427 +12 H -2.5860 -2.0848 0.1847 +13 H -1.9545 -1.6051 -1.2550 +14 H -0.5368 2.7479 0.9759 +15 H -1.6223 1.4051 1.7369 +16 H 2.7650 0.2587 1.5347 +17 H 1.7325 0.7073 -2.0426 +18 H 2.4400 -1.4281 1.0805 +19 H 1.2712 -0.5151 2.0504 +20 H 2.8651 1.2628 -0.8230 +21 H 2.9553 -0.4063 -1.4014 + + +Energy: -383.527466 Convergence criteria Is converged +Maximum Force: 0.004314 0.002850 No +RMS Force: 0.002451 0.001900 No +Maximum Displacement: 0.000920 0.003150 Yes +RMS Displacement: 0.000505 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 91 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7687 -1.1854 0.3610 +1 C 1.3040 0.0502 -0.0278 +2 C -1.1560 1.8667 0.8807 +3 C 1.9898 -0.4456 1.2323 +4 C 2.2725 0.4042 -1.1421 +5 N 0.3086 -0.9266 -0.4832 +6 N -2.0219 -1.3771 -0.2678 +7 O -1.6832 1.6763 -0.3586 +8 H -2.1305 0.8142 -0.3690 +9 H 0.0014 -0.7123 -1.4232 +10 H -0.5948 -1.7091 1.2920 +11 H 0.7697 0.9667 0.2428 +12 H -2.5861 -2.0839 0.1848 +13 H -1.9543 -1.6055 -1.2549 +14 H -0.5376 2.7477 0.9758 +15 H -1.6228 1.4053 1.7370 +16 H 2.7652 0.2586 1.5348 +17 H 1.7325 0.7071 -2.0426 +18 H 2.4402 -1.4281 1.0802 +19 H 1.2714 -0.5153 2.0505 +20 H 2.8656 1.2625 -0.8233 +21 H 2.9549 -0.4069 -1.4011 + + +Energy: -383.527492 Convergence criteria Is converged +Maximum Force: 0.004258 0.002850 No +RMS Force: 0.002422 0.001900 No +Maximum Displacement: 0.000863 0.003150 Yes +RMS Displacement: 0.000490 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 92 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7686 -1.1852 0.3609 +1 C 1.3041 0.0504 -0.0277 +2 C -1.1564 1.8664 0.8807 +3 C 1.9900 -0.4457 1.2323 +4 C 2.2726 0.4041 -1.1420 +5 N 0.3088 -0.9264 -0.4833 +6 N -2.0218 -1.3766 -0.2679 +7 O -1.6834 1.6760 -0.3585 +8 H -2.1307 0.8140 -0.3689 +9 H 0.0015 -0.7117 -1.4232 +10 H -0.5945 -1.7091 1.2917 +11 H 0.7699 0.9668 0.2429 +12 H -2.5863 -2.0831 0.1849 +13 H -1.9540 -1.6059 -1.2547 +14 H -0.5385 2.7476 0.9758 +15 H -1.6233 1.4056 1.7370 +16 H 2.7654 0.2585 1.5349 +17 H 1.7325 0.7068 -2.0426 +18 H 2.4404 -1.4280 1.0799 +19 H 1.2716 -0.5155 2.0506 +20 H 2.8660 1.2622 -0.8235 +21 H 2.9545 -0.4075 -1.4008 + + +Energy: -383.527518 Convergence criteria Is converged +Maximum Force: 0.004248 0.002850 No +RMS Force: 0.002401 0.001900 No +Maximum Displacement: 0.000852 0.003150 Yes +RMS Displacement: 0.000484 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 93 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7684 -1.1851 0.3607 +1 C 1.3043 0.0505 -0.0276 +2 C -1.1567 1.8661 0.8807 +3 C 1.9901 -0.4457 1.2323 +4 C 2.2727 0.4039 -1.1420 +5 N 0.3090 -0.9262 -0.4835 +6 N -2.0217 -1.3761 -0.2679 +7 O -1.6836 1.6757 -0.3584 +8 H -2.1310 0.8137 -0.3687 +9 H 0.0016 -0.7110 -1.4231 +10 H -0.5941 -1.7092 1.2913 +11 H 0.7700 0.9670 0.2431 +12 H -2.5864 -2.0822 0.1850 +13 H -1.9538 -1.6063 -1.2546 +14 H -0.5392 2.7475 0.9757 +15 H -1.6239 1.4058 1.7371 +16 H 2.7656 0.2584 1.5349 +17 H 1.7325 0.7066 -2.0426 +18 H 2.4406 -1.4280 1.0797 +19 H 1.2718 -0.5157 2.0506 +20 H 2.8665 1.2620 -0.8238 +21 H 2.9541 -0.4081 -1.4005 + + +Energy: -383.527543 Convergence criteria Is converged +Maximum Force: 0.004249 0.002850 No +RMS Force: 0.002384 0.001900 No +Maximum Displacement: 0.000850 0.003150 Yes +RMS Displacement: 0.000480 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 94 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7620 -1.2013 0.3630 +1 C 1.3059 0.0551 -0.0252 +2 C -1.1747 1.8938 0.8853 +3 C 1.9937 -0.4472 1.2311 +4 C 2.2745 0.3997 -1.1434 +5 N 0.3120 -0.9246 -0.4804 +6 N -2.0144 -1.3758 -0.2736 +7 O -1.6919 1.6757 -0.3532 +8 H -2.1267 0.8066 -0.3574 +9 H 0.0001 -0.7061 -1.4178 +10 H -0.5862 -1.7424 1.2848 +11 H 0.7749 0.9733 0.2471 +12 H -2.5980 -2.0667 0.1801 +13 H -1.9390 -1.6155 -1.2580 +14 H -0.5738 2.7875 0.9735 +15 H -1.6252 1.4201 1.7439 +16 H 2.7701 0.2531 1.5402 +17 H 1.7369 0.6999 -2.0465 +18 H 2.4431 -1.4282 1.0677 +19 H 1.2747 -0.5258 2.0480 +20 H 2.8789 1.2537 -0.8335 +21 H 2.9470 -0.4213 -1.3972 + + +Energy: -383.527989 Convergence criteria Is converged +Maximum Force: 0.004650 0.002850 No +RMS Force: 0.002374 0.001900 No +Maximum Displacement: 0.040060 0.003150 No +RMS Displacement: 0.019038 0.002100 No + +---------------------------------------------------------------------- + Iteration: 95 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7618 -1.2010 0.3628 +1 C 1.3060 0.0552 -0.0251 +2 C -1.1751 1.8935 0.8852 +3 C 1.9938 -0.4473 1.2311 +4 C 2.2746 0.3996 -1.1433 +5 N 0.3122 -0.9244 -0.4805 +6 N -2.0144 -1.3754 -0.2736 +7 O -1.6921 1.6754 -0.3530 +8 H -2.1268 0.8064 -0.3572 +9 H 0.0002 -0.7054 -1.4178 +10 H -0.5859 -1.7423 1.2843 +11 H 0.7750 0.9734 0.2471 +12 H -2.5979 -2.0657 0.1802 +13 H -1.9389 -1.6159 -1.2579 +14 H -0.5746 2.7873 0.9734 +15 H -1.6256 1.4203 1.7439 +16 H 2.7702 0.2531 1.5402 +17 H 1.7368 0.6997 -2.0464 +18 H 2.4433 -1.4282 1.0675 +19 H 1.2749 -0.5260 2.0481 +20 H 2.8792 1.2533 -0.8336 +21 H 2.9466 -0.4219 -1.3970 + + +Energy: -383.528014 Convergence criteria Is converged +Maximum Force: 0.004230 0.002850 No +RMS Force: 0.002314 0.001900 No +Maximum Displacement: 0.000930 0.003150 Yes +RMS Displacement: 0.000475 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 96 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7616 -1.2008 0.3626 +1 C 1.3062 0.0552 -0.0250 +2 C -1.1755 1.8933 0.8852 +3 C 1.9940 -0.4473 1.2311 +4 C 2.2747 0.3994 -1.1433 +5 N 0.3123 -0.9241 -0.4806 +6 N -2.0143 -1.3749 -0.2737 +7 O -1.6923 1.6752 -0.3530 +8 H -2.1270 0.8061 -0.3569 +9 H 0.0003 -0.7047 -1.4178 +10 H -0.5856 -1.7423 1.2838 +11 H 0.7751 0.9735 0.2472 +12 H -2.5979 -2.0649 0.1803 +13 H -1.9389 -1.6163 -1.2577 +14 H -0.5754 2.7872 0.9733 +15 H -1.6261 1.4205 1.7440 +16 H 2.7704 0.2530 1.5402 +17 H 1.7368 0.6995 -2.0463 +18 H 2.4436 -1.4282 1.0673 +19 H 1.2752 -0.5261 2.0482 +20 H 2.8796 1.2530 -0.8338 +21 H 2.9463 -0.4224 -1.3967 + + +Energy: -383.528037 Convergence criteria Is converged +Maximum Force: 0.004104 0.002850 No +RMS Force: 0.002282 0.001900 No +Maximum Displacement: 0.000846 0.003150 Yes +RMS Displacement: 0.000463 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 97 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7615 -1.2006 0.3624 +1 C 1.3063 0.0553 -0.0249 +2 C -1.1759 1.8930 0.8851 +3 C 1.9941 -0.4474 1.2311 +4 C 2.2748 0.3992 -1.1432 +5 N 0.3124 -0.9239 -0.4808 +6 N -2.0142 -1.3744 -0.2737 +7 O -1.6925 1.6749 -0.3529 +8 H -2.1271 0.8059 -0.3567 +9 H 0.0004 -0.7040 -1.4178 +10 H -0.5853 -1.7423 1.2834 +11 H 0.7752 0.9736 0.2472 +12 H -2.5978 -2.0641 0.1804 +13 H -1.9388 -1.6167 -1.2575 +14 H -0.5762 2.7870 0.9732 +15 H -1.6265 1.4206 1.7440 +16 H 2.7705 0.2529 1.5402 +17 H 1.7367 0.6993 -2.0462 +18 H 2.4438 -1.4282 1.0671 +19 H 1.2755 -0.5263 2.0483 +20 H 2.8799 1.2527 -0.8339 +21 H 2.9459 -0.4230 -1.3965 + + +Energy: -383.528060 Convergence criteria Is converged +Maximum Force: 0.004055 0.002850 No +RMS Force: 0.002258 0.001900 No +Maximum Displacement: 0.000821 0.003150 Yes +RMS Displacement: 0.000456 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 98 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7613 -1.2004 0.3622 +1 C 1.3064 0.0554 -0.0248 +2 C -1.1762 1.8927 0.8851 +3 C 1.9943 -0.4475 1.2312 +4 C 2.2749 0.3990 -1.1432 +5 N 0.3125 -0.9236 -0.4809 +6 N -2.0141 -1.3739 -0.2738 +7 O -1.6927 1.6746 -0.3529 +8 H -2.1273 0.8056 -0.3565 +9 H 0.0005 -0.7033 -1.4178 +10 H -0.5850 -1.7422 1.2829 +11 H 0.7753 0.9737 0.2472 +12 H -2.5978 -2.0633 0.1806 +13 H -1.9387 -1.6171 -1.2573 +14 H -0.5769 2.7869 0.9731 +15 H -1.6269 1.4208 1.7441 +16 H 2.7706 0.2529 1.5403 +17 H 1.7367 0.6991 -2.0461 +18 H 2.4441 -1.4282 1.0670 +19 H 1.2757 -0.5265 2.0484 +20 H 2.8803 1.2524 -0.8341 +21 H 2.9456 -0.4235 -1.3963 + + +Energy: -383.528082 Convergence criteria Is converged +Maximum Force: 0.004031 0.002850 No +RMS Force: 0.002239 0.001900 No +Maximum Displacement: 0.000811 0.003150 Yes +RMS Displacement: 0.000452 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 99 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7517 -1.2174 0.3612 +1 C 1.3103 0.0612 -0.0204 +2 C -1.2046 1.9269 0.8902 +3 C 2.0007 -0.4506 1.2302 +4 C 2.2780 0.3914 -1.1433 +5 N 0.3180 -0.9191 -0.4798 +6 N -2.0065 -1.3639 -0.2814 +7 O -1.7043 1.6700 -0.3460 +8 H -2.1229 0.7926 -0.3384 +9 H 0.0012 -0.6868 -1.4121 +10 H -0.5707 -1.7829 1.2665 +11 H 0.7832 0.9823 0.2508 +12 H -2.6092 -2.0335 0.1755 +13 H -1.9214 -1.6363 -1.2578 +14 H -0.6289 2.8357 0.9682 +15 H -1.6332 1.4392 1.7535 +16 H 2.7775 0.2460 1.5462 +17 H 1.7399 0.6882 -2.0475 +18 H 2.4510 -1.4285 1.0506 +19 H 1.2834 -0.5414 2.0472 +20 H 2.8986 1.2382 -0.8470 +21 H 2.9314 -0.4475 -1.3879 + + +Energy: -383.528798 Convergence criteria Is converged +Maximum Force: 0.003510 0.002850 No +RMS Force: 0.002316 0.001900 No +Maximum Displacement: 0.052036 0.003150 No +RMS Displacement: 0.026836 0.002100 No + +---------------------------------------------------------------------- + Iteration: 100 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7516 -1.2170 0.3608 +1 C 1.3104 0.0613 -0.0203 +2 C -1.2052 1.9262 0.8904 +3 C 2.0008 -0.4507 1.2302 +4 C 2.2781 0.3911 -1.1433 +5 N 0.3179 -0.9188 -0.4799 +6 N -2.0059 -1.3635 -0.2819 +7 O -1.7045 1.6698 -0.3461 +8 H -2.1229 0.7922 -0.3382 +9 H 0.0012 -0.6861 -1.4121 +10 H -0.5705 -1.7830 1.2662 +11 H 0.7833 0.9823 0.2509 +12 H -2.6093 -2.0329 0.1760 +13 H -1.9215 -1.6364 -1.2577 +14 H -0.6295 2.8358 0.9682 +15 H -1.6334 1.4395 1.7533 +16 H 2.7776 0.2460 1.5462 +17 H 1.7400 0.6880 -2.0474 +18 H 2.4512 -1.4285 1.0506 +19 H 1.2837 -0.5416 2.0473 +20 H 2.8989 1.2378 -0.8470 +21 H 2.9312 -0.4479 -1.3878 + + +Energy: -383.528819 Convergence criteria Is converged +Maximum Force: 0.003650 0.002850 No +RMS Force: 0.002052 0.001900 No +Maximum Displacement: 0.000702 0.003150 Yes +RMS Displacement: 0.000463 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 101 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7515 -1.2166 0.3605 +1 C 1.3105 0.0613 -0.0202 +2 C -1.2055 1.9258 0.8904 +3 C 2.0010 -0.4508 1.2302 +4 C 2.2782 0.3909 -1.1432 +5 N 0.3179 -0.9184 -0.4801 +6 N -2.0056 -1.3633 -0.2821 +7 O -1.7048 1.6696 -0.3461 +8 H -2.1230 0.7919 -0.3381 +9 H 0.0011 -0.6855 -1.4121 +10 H -0.5703 -1.7830 1.2658 +11 H 0.7833 0.9823 0.2510 +12 H -2.6093 -2.0322 0.1765 +13 H -1.9216 -1.6367 -1.2577 +14 H -0.6301 2.8358 0.9681 +15 H -1.6337 1.4396 1.7533 +16 H 2.7777 0.2460 1.5462 +17 H 1.7400 0.6878 -2.0472 +18 H 2.4515 -1.4285 1.0505 +19 H 1.2840 -0.5417 2.0474 +20 H 2.8992 1.2375 -0.8471 +21 H 2.9311 -0.4483 -1.3878 + + +Energy: -383.528838 Convergence criteria Is converged +Maximum Force: 0.003807 0.002850 No +RMS Force: 0.002014 0.001900 No +Maximum Displacement: 0.000730 0.003150 Yes +RMS Displacement: 0.000410 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 102 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7514 -1.2162 0.3604 +1 C 1.3106 0.0613 -0.0202 +2 C -1.2058 1.9255 0.8903 +3 C 2.0011 -0.4508 1.2302 +4 C 2.2783 0.3906 -1.1431 +5 N 0.3179 -0.9181 -0.4802 +6 N -2.0054 -1.3631 -0.2822 +7 O -1.7050 1.6693 -0.3461 +8 H -2.1230 0.7915 -0.3380 +9 H 0.0011 -0.6848 -1.4122 +10 H -0.5701 -1.7829 1.2654 +11 H 0.7834 0.9824 0.2511 +12 H -2.6093 -2.0314 0.1769 +13 H -1.9216 -1.6369 -1.2577 +14 H -0.6308 2.8357 0.9681 +15 H -1.6341 1.4397 1.7533 +16 H 2.7778 0.2460 1.5462 +17 H 1.7400 0.6877 -2.0471 +18 H 2.4517 -1.4285 1.0505 +19 H 1.2842 -0.5419 2.0476 +20 H 2.8995 1.2372 -0.8471 +21 H 2.9309 -0.4487 -1.3877 + + +Energy: -383.528855 Convergence criteria Is converged +Maximum Force: 0.003819 0.002850 No +RMS Force: 0.001996 0.001900 No +Maximum Displacement: 0.000761 0.003150 Yes +RMS Displacement: 0.000403 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 103 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7513 -1.2159 0.3602 +1 C 1.3107 0.0614 -0.0201 +2 C -1.2060 1.9252 0.8903 +3 C 2.0012 -0.4509 1.2302 +4 C 2.2784 0.3904 -1.1431 +5 N 0.3180 -0.9177 -0.4804 +6 N -2.0052 -1.3629 -0.2823 +7 O -1.7053 1.6691 -0.3461 +8 H -2.1231 0.7912 -0.3378 +9 H 0.0011 -0.6841 -1.4122 +10 H -0.5699 -1.7829 1.2650 +11 H 0.7834 0.9824 0.2512 +12 H -2.6093 -2.0306 0.1773 +13 H -1.9217 -1.6372 -1.2577 +14 H -0.6314 2.8357 0.9680 +15 H -1.6345 1.4398 1.7534 +16 H 2.7779 0.2459 1.5462 +17 H 1.7400 0.6875 -2.0469 +18 H 2.4520 -1.4285 1.0504 +19 H 1.2845 -0.5421 2.0477 +20 H 2.8997 1.2368 -0.8471 +21 H 2.9308 -0.4490 -1.3877 + + +Energy: -383.528873 Convergence criteria Is converged +Maximum Force: 0.003800 0.002850 No +RMS Force: 0.001982 0.001900 No +Maximum Displacement: 0.000764 0.003150 Yes +RMS Displacement: 0.000399 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 104 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7445 -1.2364 0.3577 +1 C 1.3116 0.0638 -0.0167 +2 C -1.2281 1.9677 0.8945 +3 C 2.0046 -0.4537 1.2299 +4 C 2.2792 0.3844 -1.1422 +5 N 0.3212 -0.9171 -0.4805 +6 N -1.9999 -1.3602 -0.2898 +7 O -1.7111 1.6686 -0.3411 +8 H -2.1111 0.7803 -0.3185 +9 H 0.0004 -0.6760 -1.4089 +10 H -0.5616 -1.8242 1.2507 +11 H 0.7887 0.9879 0.2525 +12 H -2.6168 -2.0151 0.1733 +13 H -1.9124 -1.6523 -1.2599 +14 H -0.6718 2.8904 0.9631 +15 H -1.6285 1.4533 1.7591 +16 H 2.7812 0.2414 1.5498 +17 H 1.7405 0.6799 -2.0464 +18 H 2.4572 -1.4287 1.0401 +19 H 1.2899 -0.5539 2.0481 +20 H 2.9094 1.2265 -0.8529 +21 H 2.9219 -0.4634 -1.3834 + + +Energy: -383.529137 Convergence criteria Is converged +Maximum Force: 0.006701 0.002850 No +RMS Force: 0.003107 0.001900 No +Maximum Displacement: 0.054741 0.003150 No +RMS Displacement: 0.023598 0.002100 No + +---------------------------------------------------------------------- + Iteration: 105 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7443 -1.2359 0.3575 +1 C 1.3117 0.0637 -0.0167 +2 C -1.2292 1.9664 0.8944 +3 C 2.0047 -0.4538 1.2299 +4 C 2.2794 0.3843 -1.1422 +5 N 0.3211 -0.9168 -0.4804 +6 N -1.9997 -1.3604 -0.2896 +7 O -1.7112 1.6683 -0.3406 +8 H -2.1108 0.7805 -0.3184 +9 H 0.0003 -0.6753 -1.4089 +10 H -0.5615 -1.8240 1.2501 +11 H 0.7886 0.9879 0.2527 +12 H -2.6166 -2.0141 0.1736 +13 H -1.9126 -1.6525 -1.2601 +14 H -0.6726 2.8902 0.9629 +15 H -1.6281 1.4541 1.7586 +16 H 2.7813 0.2415 1.5498 +17 H 1.7406 0.6798 -2.0463 +18 H 2.4574 -1.4287 1.0401 +19 H 1.2901 -0.5540 2.0482 +20 H 2.9096 1.2262 -0.8529 +21 H 2.9218 -0.4637 -1.3834 + + +Energy: -383.529173 Convergence criteria Is converged +Maximum Force: 0.004731 0.002850 No +RMS Force: 0.002403 0.001900 No +Maximum Displacement: 0.001340 0.003150 Yes +RMS Displacement: 0.000621 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 106 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7443 -1.2355 0.3574 +1 C 1.3118 0.0637 -0.0166 +2 C -1.2297 1.9657 0.8943 +3 C 2.0048 -0.4538 1.2300 +4 C 2.2795 0.3841 -1.1421 +5 N 0.3210 -0.9165 -0.4804 +6 N -1.9994 -1.3605 -0.2896 +7 O -1.7113 1.6681 -0.3403 +8 H -2.1106 0.7806 -0.3183 +9 H 0.0003 -0.6747 -1.4089 +10 H -0.5613 -1.8238 1.2495 +11 H 0.7886 0.9878 0.2528 +12 H -2.6166 -2.0134 0.1740 +13 H -1.9128 -1.6526 -1.2602 +14 H -0.6735 2.8898 0.9628 +15 H -1.6281 1.4546 1.7583 +16 H 2.7813 0.2415 1.5498 +17 H 1.7406 0.6797 -2.0462 +18 H 2.4576 -1.4287 1.0401 +19 H 1.2904 -0.5542 2.0483 +20 H 2.9099 1.2259 -0.8529 +21 H 2.9218 -0.4641 -1.3834 + + +Energy: -383.529197 Convergence criteria Is converged +Maximum Force: 0.004659 0.002850 No +RMS Force: 0.002193 0.001900 No +Maximum Displacement: 0.000946 0.003150 Yes +RMS Displacement: 0.000481 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 107 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7442 -1.2350 0.3572 +1 C 1.3119 0.0637 -0.0166 +2 C -1.2301 1.9653 0.8942 +3 C 2.0050 -0.4539 1.2300 +4 C 2.2796 0.3839 -1.1421 +5 N 0.3210 -0.9162 -0.4805 +6 N -1.9992 -1.3605 -0.2896 +7 O -1.7114 1.6678 -0.3401 +8 H -2.1105 0.7805 -0.3182 +9 H 0.0002 -0.6741 -1.4089 +10 H -0.5611 -1.8237 1.2489 +11 H 0.7885 0.9877 0.2530 +12 H -2.6166 -2.0126 0.1745 +13 H -1.9130 -1.6528 -1.2602 +14 H -0.6745 2.8893 0.9627 +15 H -1.6281 1.4550 1.7583 +16 H 2.7814 0.2415 1.5497 +17 H 1.7406 0.6796 -2.0460 +18 H 2.4578 -1.4288 1.0401 +19 H 1.2906 -0.5543 2.0484 +20 H 2.9101 1.2256 -0.8529 +21 H 2.9217 -0.4644 -1.3834 + + +Energy: -383.529218 Convergence criteria Is converged +Maximum Force: 0.004431 0.002850 No +RMS Force: 0.002084 0.001900 No +Maximum Displacement: 0.000932 0.003150 Yes +RMS Displacement: 0.000439 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 108 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7441 -1.2346 0.3571 +1 C 1.3120 0.0637 -0.0165 +2 C -1.2303 1.9649 0.8941 +3 C 2.0051 -0.4540 1.2300 +4 C 2.2797 0.3837 -1.1420 +5 N 0.3210 -0.9159 -0.4806 +6 N -1.9989 -1.3605 -0.2897 +7 O -1.7116 1.6676 -0.3400 +8 H -2.1104 0.7804 -0.3181 +9 H 0.0002 -0.6735 -1.4089 +10 H -0.5609 -1.8235 1.2484 +11 H 0.7886 0.9877 0.2531 +12 H -2.6166 -2.0119 0.1749 +13 H -1.9132 -1.6530 -1.2603 +14 H -0.6754 2.8890 0.9626 +15 H -1.6281 1.4553 1.7583 +16 H 2.7815 0.2415 1.5497 +17 H 1.7407 0.6794 -2.0459 +18 H 2.4581 -1.4288 1.0401 +19 H 1.2909 -0.5545 2.0485 +20 H 2.9104 1.2253 -0.8529 +21 H 2.9216 -0.4647 -1.3834 + + +Energy: -383.529236 Convergence criteria Is converged +Maximum Force: 0.004197 0.002850 No +RMS Force: 0.002013 0.001900 No +Maximum Displacement: 0.000886 0.003150 Yes +RMS Displacement: 0.000417 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 109 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7457 -1.2245 0.3584 +1 C 1.3129 0.0643 -0.0173 +2 C -1.2232 1.9446 0.8930 +3 C 2.0052 -0.4530 1.2298 +4 C 2.2803 0.3849 -1.1425 +5 N 0.3204 -0.9136 -0.4807 +6 N -2.0005 -1.3562 -0.2874 +7 O -1.7125 1.6657 -0.3423 +8 H -2.1196 0.7822 -0.3266 +9 H 0.0015 -0.6724 -1.4099 +10 H -0.5618 -1.8064 1.2538 +11 H 0.7878 0.9870 0.2530 +12 H -2.6146 -2.0120 0.1765 +13 H -1.9133 -1.6492 -1.2578 +14 H -0.6625 2.8644 0.9648 +15 H -1.6379 1.4503 1.7581 +16 H 2.7820 0.2422 1.5492 +17 H 1.7413 0.6809 -2.0463 +18 H 2.4571 -1.4286 1.0419 +19 H 1.2900 -0.5511 2.0477 +20 H 2.9101 1.2274 -0.8537 +21 H 2.9228 -0.4634 -1.3832 + + +Energy: -383.529246 Convergence criteria Is converged +Maximum Force: 0.003913 0.002850 No +RMS Force: 0.001958 0.001900 No +Maximum Displacement: 0.024567 0.003150 No +RMS Displacement: 0.009669 0.002100 No + +---------------------------------------------------------------------- + Iteration: 110 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7457 -1.2241 0.3582 +1 C 1.3130 0.0643 -0.0172 +2 C -1.2234 1.9443 0.8929 +3 C 2.0053 -0.4530 1.2299 +4 C 2.2805 0.3847 -1.1425 +5 N 0.3204 -0.9133 -0.4808 +6 N -2.0003 -1.3563 -0.2876 +7 O -1.7127 1.6655 -0.3422 +8 H -2.1196 0.7820 -0.3266 +9 H 0.0015 -0.6718 -1.4099 +10 H -0.5617 -1.8063 1.2534 +11 H 0.7879 0.9870 0.2532 +12 H -2.6145 -2.0112 0.1770 +13 H -1.9135 -1.6493 -1.2578 +14 H -0.6632 2.8643 0.9648 +15 H -1.6382 1.4504 1.7581 +16 H 2.7820 0.2422 1.5492 +17 H 1.7413 0.6807 -2.0462 +18 H 2.4573 -1.4287 1.0419 +19 H 1.2903 -0.5513 2.0478 +20 H 2.9104 1.2271 -0.8536 +21 H 2.9228 -0.4637 -1.3833 + + +Energy: -383.529262 Convergence criteria Is converged +Maximum Force: 0.003716 0.002850 No +RMS Force: 0.001921 0.001900 No +Maximum Displacement: 0.000783 0.003150 Yes +RMS Displacement: 0.000392 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 111 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7456 -1.2237 0.3581 +1 C 1.3131 0.0643 -0.0172 +2 C -1.2236 1.9440 0.8928 +3 C 2.0054 -0.4531 1.2299 +4 C 2.2806 0.3846 -1.1424 +5 N 0.3204 -0.9130 -0.4810 +6 N -2.0001 -1.3564 -0.2877 +7 O -1.7130 1.6652 -0.3422 +8 H -2.1196 0.7817 -0.3265 +9 H 0.0014 -0.6711 -1.4099 +10 H -0.5615 -1.8062 1.2530 +11 H 0.7880 0.9870 0.2533 +12 H -2.6146 -2.0104 0.1774 +13 H -1.9136 -1.6494 -1.2579 +14 H -0.6639 2.8642 0.9647 +15 H -1.6385 1.4505 1.7581 +16 H 2.7821 0.2422 1.5491 +17 H 1.7414 0.6806 -2.0461 +18 H 2.4575 -1.4287 1.0419 +19 H 1.2905 -0.5515 2.0480 +20 H 2.9106 1.2268 -0.8536 +21 H 2.9227 -0.4640 -1.3833 + + +Energy: -383.529279 Convergence criteria Is converged +Maximum Force: 0.003616 0.002850 No +RMS Force: 0.001895 0.001900 Yes +Maximum Displacement: 0.000743 0.003150 Yes +RMS Displacement: 0.000384 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 112 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7455 -1.2233 0.3580 +1 C 1.3132 0.0644 -0.0171 +2 C -1.2238 1.9437 0.8927 +3 C 2.0055 -0.4532 1.2299 +4 C 2.2807 0.3844 -1.1424 +5 N 0.3204 -0.9127 -0.4811 +6 N -1.9998 -1.3563 -0.2878 +7 O -1.7132 1.6650 -0.3422 +8 H -2.1196 0.7813 -0.3265 +9 H 0.0013 -0.6705 -1.4100 +10 H -0.5614 -1.8061 1.2526 +11 H 0.7881 0.9871 0.2535 +12 H -2.6146 -2.0097 0.1779 +13 H -1.9138 -1.6496 -1.2580 +14 H -0.6645 2.8641 0.9646 +15 H -1.6387 1.4506 1.7582 +16 H 2.7822 0.2422 1.5491 +17 H 1.7414 0.6804 -2.0460 +18 H 2.4577 -1.4287 1.0418 +19 H 1.2908 -0.5516 2.0481 +20 H 2.9109 1.2264 -0.8536 +21 H 2.9226 -0.4642 -1.3833 + + +Energy: -383.529294 Convergence criteria Is converged +Maximum Force: 0.003552 0.002850 No +RMS Force: 0.001875 0.001900 Yes +Maximum Displacement: 0.000723 0.003150 Yes +RMS Displacement: 0.000379 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 113 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7455 -1.2229 0.3578 +1 C 1.3133 0.0644 -0.0171 +2 C -1.2240 1.9434 0.8927 +3 C 2.0056 -0.4532 1.2299 +4 C 2.2808 0.3842 -1.1423 +5 N 0.3205 -0.9124 -0.4812 +6 N -1.9997 -1.3563 -0.2879 +7 O -1.7135 1.6648 -0.3422 +8 H -2.1196 0.7810 -0.3265 +9 H 0.0012 -0.6699 -1.4100 +10 H -0.5612 -1.8061 1.2522 +11 H 0.7882 0.9871 0.2536 +12 H -2.6146 -2.0090 0.1784 +13 H -1.9140 -1.6498 -1.2580 +14 H -0.6652 2.8640 0.9646 +15 H -1.6390 1.4507 1.7582 +16 H 2.7823 0.2422 1.5491 +17 H 1.7415 0.6803 -2.0459 +18 H 2.4580 -1.4287 1.0418 +19 H 1.2910 -0.5518 2.0482 +20 H 2.9112 1.2261 -0.8536 +21 H 2.9225 -0.4645 -1.3833 + + +Energy: -383.529310 Convergence criteria Is converged +Maximum Force: 0.003504 0.002850 No +RMS Force: 0.001858 0.001900 Yes +Maximum Displacement: 0.000710 0.003150 Yes +RMS Displacement: 0.000375 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 114 [CG] (GDIIS) + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7359 -1.2249 0.3511 +1 C 1.3192 0.0692 -0.0116 +2 C -1.2505 1.9586 0.8943 +3 C 2.0141 -0.4574 1.2302 +4 C 2.2864 0.3727 -1.1402 +5 N 0.3244 -0.8992 -0.4861 +6 N -1.9886 -1.3456 -0.2979 +7 O -1.7296 1.6531 -0.3367 +8 H -2.1172 0.7609 -0.3110 +9 H 0.0007 -0.6361 -1.4083 +10 H -0.5456 -1.8326 1.2278 +11 H 0.7960 0.9935 0.2605 +12 H -2.6225 -1.9638 0.1891 +13 H -1.9068 -1.6703 -1.2587 +14 H -0.7228 2.8975 0.9587 +15 H -1.6531 1.4667 1.7655 +16 H 2.7904 0.2372 1.5525 +17 H 1.7441 0.6672 -2.0422 +18 H 2.4706 -1.4284 1.0296 +19 H 1.3048 -0.5678 2.0515 +20 H 2.9331 1.2052 -0.8632 +21 H 2.9084 -0.4922 -1.3764 + + +Energy: -383.530064 Convergence criteria Is converged +Maximum Force: 0.002735 0.002850 Yes +RMS Force: 0.001667 0.001900 Yes +Maximum Displacement: 0.057674 0.003150 No +RMS Displacement: 0.027512 0.002100 No + +---------------------------------------------------------------------- + Iteration: 115 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7359 -1.2247 0.3511 +1 C 1.3193 0.0692 -0.0116 +2 C -1.2504 1.9585 0.8943 +3 C 2.0142 -0.4575 1.2302 +4 C 2.2866 0.3726 -1.1402 +5 N 0.3244 -0.8990 -0.4863 +6 N -1.9888 -1.3456 -0.2978 +7 O -1.7299 1.6529 -0.3368 +8 H -2.1171 0.7604 -0.3112 +9 H 0.0006 -0.6356 -1.4081 +10 H -0.5454 -1.8325 1.2276 +11 H 0.7964 0.9935 0.2606 +12 H -2.6225 -1.9632 0.1893 +13 H -1.9070 -1.6705 -1.2588 +14 H -0.7233 2.8975 0.9585 +15 H -1.6535 1.4666 1.7657 +16 H 2.7905 0.2372 1.5525 +17 H 1.7443 0.6672 -2.0422 +18 H 2.4708 -1.4284 1.0297 +19 H 1.3050 -0.5679 2.0515 +20 H 2.9335 1.2050 -0.8631 +21 H 2.9084 -0.4923 -1.3765 + + +Energy: -383.530076 Convergence criteria Is converged +Maximum Force: 0.002831 0.002850 Yes +RMS Force: 0.001596 0.001900 Yes +Maximum Displacement: 0.000547 0.003150 Yes +RMS Displacement: 0.000333 0.002100 Yes + +---------------------------------------------------------------------- + Iteration: 115 [CG] + + + Coordinates +---------------------------------------------------------------------- +0 C -0.7359 -1.2247 0.3511 +1 C 1.3193 0.0692 -0.0116 +2 C -1.2504 1.9585 0.8943 +3 C 2.0142 -0.4575 1.2302 +4 C 2.2866 0.3726 -1.1402 +5 N 0.3244 -0.8990 -0.4863 +6 N -1.9888 -1.3456 -0.2978 +7 O -1.7299 1.6529 -0.3368 +8 H -2.1171 0.7604 -0.3112 +9 H 0.0006 -0.6356 -1.4081 +10 H -0.5454 -1.8325 1.2276 +11 H 0.7964 0.9935 0.2606 +12 H -2.6225 -1.9632 0.1893 +13 H -1.9070 -1.6705 -1.2588 +14 H -0.7233 2.8975 0.9585 +15 H -1.6535 1.4666 1.7657 +16 H 2.7905 0.2372 1.5525 +17 H 1.7443 0.6672 -2.0422 +18 H 2.4708 -1.4284 1.0297 +19 H 1.3050 -0.5679 2.0515 +20 H 2.9335 1.2050 -0.8631 +21 H 2.9084 -0.4923 -1.3765 + + +Energy: -383.530076 Convergence criteria Is converged +Maximum Force: 0.002831 0.002850 Yes +RMS Force: 0.001596 0.001900 Yes +Maximum Displacement: 0.000547 0.003150 Yes +RMS Displacement: 0.000333 0.002100 Yes + +SDCG converged at iteration 115 (phase: CG). Final frame written to /home/user/software/MAPLE/example/opt/sdcg/inp1_opt.xyz +Complete trajectory written to /home/user/software/MAPLE/example/opt/sdcg/inp1_traj.xyz + + + +Program started: 2026-02-02 22:11:59 + +====================================================================== + TIMING SUMMARY +====================================================================== +Input Reading....................................... 0.137 s ( 1.4 %) + Settings Parsing.................................... 0.136 s ( 99.3 %) + Coordinate Section Parsing.......................... 0.000 s ( 0.3 %) + Post-Processing Expansion........................... 0.000 s ( 0.0 %) +MLP Initialization.................................. 3.241 s ( 32.3 %) +Job Dispatching..................................... 6.659 s ( 66.3 %) + Optimization........................................ 6.659 s ( 100.0 %) +====================================================================== +Total wall time: 10.037 s +Total CPU time: 143.244 s +====================================================================== + +Program ended: 2026-02-02 22:12:09 +TOTAL RUN TIME: 0 days 0 hours 0 minutes 10 seconds 36 msec diff --git a/example/opt/sdcg/inp1_opt.xyz b/example/opt/sdcg/inp1_opt.xyz new file mode 100644 index 0000000..da4c0ac --- /dev/null +++ b/example/opt/sdcg/inp1_opt.xyz @@ -0,0 +1,24 @@ +22 +Image 0 Energy = -383.5300759760 +C -0.7359480379 -1.2247018207 0.3510591710 +C 1.3193354485 0.0692429808 -0.0116134005 +C -1.2504114054 1.9585427191 0.8943157404 +C 2.0142108839 -0.4574742359 1.2302426103 +C 2.2865949805 0.3726405344 -1.1402218867 +N 0.3244270437 -0.8990027279 -0.4862930740 +N -1.9888175738 -1.3455720657 -0.2977954800 +O -1.7299222832 1.6529436088 -0.3367587618 +H -2.1171466126 0.7604196881 -0.3112215631 +H 0.0005820762 -0.6355815229 -1.4080982739 +H -0.5454459963 -1.8324956716 1.2276080641 +H 0.7963583990 0.9934989521 0.2606172177 +H -2.6225025187 -1.9632414444 0.1893221595 +H -1.9070233463 -1.6704771416 -1.2587636271 +H -0.7233237321 2.8975496883 0.9585462307 +H -1.6534913737 1.4665811926 1.7656768278 +H 2.7904651856 0.2371809943 1.5524516312 +H 1.7442744753 0.6672275458 -2.0422090533 +H 2.4708208796 -1.4284451980 1.0296558876 +H 1.3049867014 -0.5678937481 2.0515139476 +H 2.9334632096 1.2050352790 -0.8631035972 +H 2.9084166874 -0.4923399157 -1.3764649681 diff --git a/example/opt/sdcg/inp1_traj.xyz b/example/opt/sdcg/inp1_traj.xyz new file mode 100644 index 0000000..f227fa8 --- /dev/null +++ b/example/opt/sdcg/inp1_traj.xyz @@ -0,0 +1,2784 @@ +22 +Image 0 Energy = -383.5281735566 +C -0.7781260000 -1.0675610000 0.3210590000 +C 1.3025530000 0.0521200000 -0.0282990000 +C -0.9719930000 1.4562490000 0.8236570000 +C 1.9812290000 -0.4184330000 1.2501750000 +C 2.2640330000 0.4351680000 -1.1331070000 +N 0.2911640000 -0.8768210000 -0.5003990000 +N -2.0191630000 -1.3720060000 -0.2331120000 +O -1.6647340000 1.6302230000 -0.4018370000 +H -2.2586320000 0.8701390000 -0.4758990000 +H 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0.0272826583 -0.6775534368 -1.4576793082 +H -0.6096085530 -1.3685212536 1.3404189713 +H 0.6840838546 0.9181855552 0.2848008371 +H -2.5721645296 -2.0557904112 0.2577140836 +H -2.0509831319 -1.5042619271 -1.2328624002 +H -0.3689792792 2.3468133159 0.9912860350 +H -1.6422427677 1.2967037387 1.6749821605 +H 2.7642104516 0.2909327510 1.5226653995 +H 1.7253055720 0.7303859127 -2.0372330712 +H 2.4354757190 -1.4060526660 1.1341491677 +H 1.2729585442 -0.4475988230 2.0798282309 +H 2.8504019706 1.2979601445 -0.8144249692 +H 2.9597685566 -0.3690331736 -1.3889956828 +22 +Image 3 Energy = -383.5309524197 +C -0.7802511261 -1.0391380073 0.3257466813 +C 1.3071616103 0.0506419528 -0.0293715804 +C -0.9878543184 1.4394916286 0.8253927328 +C 1.9824678362 -0.4197337663 1.2476488404 +C 2.2664857927 0.4330373143 -1.1342584982 +N 0.2945669142 -0.8812927019 -0.5013263166 +N -2.0140495311 -1.3692949174 -0.2310762520 +O -1.6658672549 1.6296270077 -0.4007132902 +H -2.2587605859 0.8713961402 -0.4776188233 +H 0.0270514837 -0.6771407968 -1.4573275069 +H -0.6095582818 -1.3685959158 1.3397845943 +H 0.6857864389 0.9179140189 0.2836166157 +H -2.5713393665 -2.0547747041 0.2579293319 +H -2.0501180891 -1.5040054147 -1.2322087257 +H -0.3697281976 2.3428212683 0.9909648531 +H -1.6446661973 1.2976716580 1.6760227279 +H 2.7641514407 0.2906668263 1.5225732676 +H 1.7254194989 0.7301992267 -2.0369785546 +H 2.4355370334 -1.4062410091 1.1340768190 +H 1.2730582309 -0.4477923724 2.0792553811 +H 2.8505035263 1.2975825455 -0.8145064371 +H 2.9599101389 -0.3693999822 -1.3891608591 +22 +Image 4 Energy = -383.5317732134 +C -0.7810231111 -1.0301268402 0.3277447514 +C 1.3081074490 0.0503634438 -0.0298730394 +C -0.9908747363 1.4349742652 0.8253488376 +C 1.9828026056 -0.4200237969 1.2472345617 +C 2.2671604725 0.4326511115 -1.1345729034 +N 0.2956867730 -0.8822919627 -0.5013454387 +N -2.0128337329 -1.3682060104 -0.2305812088 +O -1.6666461996 1.6295491027 -0.4003761123 +H -2.2592714183 0.8715263556 -0.4785534829 +H 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0.0007213558 -0.6361285173 -1.4082706452 +H -0.5456184169 -1.8325868988 1.2277527090 +H 0.7960017436 0.9934609554 0.2604820431 +H -2.6224675202 -1.9637826711 0.1890668735 +H -1.9067593917 -1.6702529746 -1.2587082468 +H -0.7228393664 2.8975372519 0.9586670360 +H -1.6530945025 1.4667071220 1.7655252531 +H 2.7904333889 0.2371631574 1.5524918462 +H 1.7441091419 0.6672494061 -2.0422263135 +H 2.4706378921 -1.4283804632 1.0296367370 +H 1.3048369293 -0.5677764196 2.0514559127 +H 2.9331281092 1.2052313392 -0.8631533793 +H 2.9084054318 -0.4922174207 -1.3763790467 +22 +Image 115 Energy = -383.5300759760 +C -0.7359480379 -1.2247018207 0.3510591710 +C 1.3193354485 0.0692429808 -0.0116134005 +C -1.2504114054 1.9585427191 0.8943157404 +C 2.0142108839 -0.4574742359 1.2302426103 +C 2.2865949805 0.3726405344 -1.1402218867 +N 0.3244270437 -0.8990027279 -0.4862930740 +N -1.9888175738 -1.3455720657 -0.2977954800 +O -1.7299222832 1.6529436088 -0.3367587618 +H -2.1171466126 0.7604196881 -0.3112215631 +H 0.0005820762 -0.6355815229 -1.4080982739 +H -0.5454459963 -1.8324956716 1.2276080641 +H 0.7963583990 0.9934989521 0.2606172177 +H -2.6225025187 -1.9632414444 0.1893221595 +H -1.9070233463 -1.6704771416 -1.2587636271 +H -0.7233237321 2.8975496883 0.9585462307 +H -1.6534913737 1.4665811926 1.7656768278 +H 2.7904651856 0.2371809943 1.5524516312 +H 1.7442744753 0.6672275458 -2.0422090533 +H 2.4708208796 -1.4284451980 1.0296558876 +H 1.3049867014 -0.5678937481 2.0515139476 +H 2.9334632096 1.2050352790 -0.8631035972 +H 2.9084166874 -0.4923399157 -1.3764649681 diff --git a/maple/function/dispatcher/md/__init__.py b/maple/function/dispatcher/md/__init__.py new file mode 100644 index 0000000..ba15007 --- /dev/null +++ b/maple/function/dispatcher/md/__init__.py @@ -0,0 +1,44 @@ +""" +Molecular Dynamics (MD) module for MAPLE. + +This module provides classical molecular dynamics simulation capabilities +using machine learning potentials. + +Supported ensembles: + - NVE (microcanonical) + - NVT (canonical) - future + - NPT (isothermal-isobaric) - future + +Main components: + - Integrators: Velocity Verlet (symplectic) + - Thermostats: Langevin, Berendsen - future + - Barostats: Berendsen, Parrinello-Rahman - future + +Author: Claude +Date: 2026-01-30 +""" + +__version__ = '0.1.0' +__author__ = 'MAPLE Development Team' + +# Main MD dispatcher will be imported here when implemented +# from .md import MDDispatcher + +# Utilities +from .utils import ( + calculate_temperature, + calculate_kinetic_energy, + initialize_velocities, + KELVIN_TO_HARTREE, + AMU_TO_AU, + FS_TO_AU +) + +__all__ = [ + 'calculate_temperature', + 'calculate_kinetic_energy', + 'initialize_velocities', + 'KELVIN_TO_HARTREE', + 'AMU_TO_AU', + 'FS_TO_AU', +] diff --git a/maple/function/dispatcher/md/ensemble/__init__.py b/maple/function/dispatcher/md/ensemble/__init__.py new file mode 100644 index 0000000..9225e46 --- /dev/null +++ b/maple/function/dispatcher/md/ensemble/__init__.py @@ -0,0 +1,12 @@ +""" +MD ensemble implementations. + +Provides different statistical ensembles for MD simulations: + - NVE: Microcanonical (constant N, V, E) - implemented + - NVT: Canonical (constant N, V, T) - future + - NPT: Isothermal-isobaric (constant N, P, T) - future +""" + +from .nve import NVE + +__all__ = ['NVE'] diff --git a/maple/function/dispatcher/md/ensemble/nve.py b/maple/function/dispatcher/md/ensemble/nve.py new file mode 100644 index 0000000..4f6056d --- /dev/null +++ b/maple/function/dispatcher/md/ensemble/nve.py @@ -0,0 +1,204 @@ +""" +NVE (Microcanonical) ensemble implementation. + +Constant: + - N: Number of particles + - V: Volume + - E: Total energy + +Uses Velocity Verlet integrator for symplectic time evolution. +""" + +import numpy as np +from dataclasses import dataclass +from typing import Optional +from ase import Atoms + +from ...jobABC import JobABC +from maple.function.timer import timer + +from ..integrator.velocity_verlet import VelocityVerlet +from ..utils import ( + calculate_temperature, + calculate_kinetic_energy, + initialize_velocities +) +from ..logger import MDLogger + + +@dataclass +class NVEParams: + """Parameters for NVE simulation.""" + timestep: float = 0.5 # fs + steps: int = 10000 # total steps + temperature: float = 300.0 # K (for velocity initialization) + traj_every: int = 10 # trajectory write frequency + log_every: int = 100 # log output frequency + verbose: int = 1 # 0=concise, 1=detailed + init_velocities: bool = True # whether to initialize velocities + remove_com: bool = True # remove center-of-mass motion + random_seed: Optional[int] = None # random seed for reproducibility + + +class NVE(JobABC): + """ + NVE (microcanonical) ensemble simulation. + + Inherits from JobABC to integrate with MAPLE dispatcher. + """ + + def __init__(self, output: str, atoms: Atoms, paras: Optional[dict] = None): + """ + Initialize NVE ensemble. + + Args: + output: Output file path + atoms: ASE Atoms object with calculator + paras: Parameters dictionary from CommandControl + """ + super().__init__(output) + + if atoms.calc is None: + raise ValueError("Atoms object must have a calculator attached") + + self.atoms = atoms + + # Initialize params from dict + self.params = self._init_params(NVEParams, paras, ("md", "MD", "nve", "NVE")) + + # Initialize components + self.integrator = VelocityVerlet(atoms, self.params.timestep) + self.logger = MDLogger( + output_path=output, + log_every=self.params.log_every, + traj_every=self.params.traj_every + ) + + def run(self): + """ + Execute NVE simulation. + """ + with timer("MD Simulation (NVE)"): + # Log parameters + self._log_parameters() + + # Initialize velocities + if self.params.init_velocities: + velocities = self._initialize_velocities() + else: + # User should provide velocities in atoms.arrays['velocities'] + if 'velocities' not in self.atoms.arrays: + raise ValueError("init_velocities=False but no velocities found in atoms.arrays") + velocities = self.atoms.arrays['velocities'] + + # Run simulation + final_velocities = self._run_simulation(velocities) + + # Store final velocities (optional, for restart) + self.atoms.arrays['velocities'] = final_velocities + + def _log_parameters(self): + """Log NVE parameters to output.""" + self.log_info([ + "\n" + "="*80 + "\n", + f"{'NVE MD PARAMETERS':^80}\n", + "="*80 + "\n", + f"Ensemble: NVE (microcanonical)\n", + f"Timestep: {self.params.timestep:.3f} fs\n", + f"Total steps: {self.params.steps}\n", + f"Initial temp: {self.params.temperature:.2f} K\n", + f"\nOutput frequencies:\n", + f" Log every: {self.params.log_every} steps\n", + f" Traj every: {self.params.traj_every} steps\n", + f"\nVelocity init: {self.params.init_velocities}\n", + f"Remove COM motion: {self.params.remove_com}\n", + ]) + + if self.params.random_seed is not None: + self.log_info([f"Random seed: {self.params.random_seed}\n"]) + + self.log_info(["="*80 + "\n"]) + + def _initialize_velocities(self) -> np.ndarray: + """ + Initialize velocities from Maxwell-Boltzmann distribution. + + Returns: + velocities: Velocity array (Å/fs) + """ + self.log_info([ + f"\nInitializing velocities at {self.params.temperature:.2f} K...\n" + ]) + + # Create RNG if seed provided + rng = np.random.default_rng(self.params.random_seed) if self.params.random_seed else None + + # Initialize velocities + velocities = initialize_velocities( + atoms=self.atoms, + temperature=self.params.temperature, + remove_com=self.params.remove_com, + rng=rng + ) + + # Verify temperature + actual_temp = calculate_temperature(self.atoms, velocities) + self.log_info([ + f"Initial temperature: {actual_temp:.2f} K\n" + ]) + + return velocities + + def _run_simulation(self, velocities: np.ndarray) -> np.ndarray: + """ + Run NVE simulation. + + Args: + velocities: Initial velocities (Å/fs) + + Returns: + Final velocities (Å/fs) + """ + # Start logging + self.logger.start_simulation( + ensemble='nve', + timestep=self.params.timestep, + n_steps=self.params.steps, + temperature=self.params.temperature, + atoms=self.atoms + ) + + self.logger.log_main(["\nStarting NVE simulation...\n\n"]) + + # Current velocities + v = velocities.copy() + + # Main MD loop + for step in range(1, self.params.steps + 1): + # Integrate one step + v = self.integrator.step(v) + + # Calculate thermodynamic quantities + current_time = step * self.params.timestep + temperature = calculate_temperature(self.atoms, v) + kinetic_energy = calculate_kinetic_energy(self.atoms, v) + potential_energy = self.atoms.get_potential_energy() # eV + total_energy = kinetic_energy + potential_energy * self.logger.eV2Hartree + + # Log data + self.logger.log_step( + step=step, + time=current_time, + temperature=temperature, + kinetic_energy=kinetic_energy, + potential_energy=potential_energy, + total_energy=total_energy, + atoms=self.atoms, + velocities=v + ) + + # Finalize + self.logger.end_simulation() + self.logger.log_main(["\nNVE simulation completed successfully.\n"]) + + return v diff --git a/maple/function/dispatcher/md/integrator/__init__.py b/maple/function/dispatcher/md/integrator/__init__.py new file mode 100644 index 0000000..212933f --- /dev/null +++ b/maple/function/dispatcher/md/integrator/__init__.py @@ -0,0 +1,16 @@ +""" +MD integrators module. + +Provides various integration schemes for molecular dynamics: + - VelocityVerlet: Symplectic integrator (implemented) + - Leapfrog: Alternative symplectic scheme (future) + - Higher-order integrators (future) +""" + +from .velocity_verlet import VelocityVerlet, IntegratorBase, integrate_nve + +__all__ = [ + 'VelocityVerlet', + 'IntegratorBase', + 'integrate_nve', +] diff --git a/maple/function/dispatcher/md/integrator/velocity_verlet.py b/maple/function/dispatcher/md/integrator/velocity_verlet.py new file mode 100644 index 0000000..38843b9 --- /dev/null +++ b/maple/function/dispatcher/md/integrator/velocity_verlet.py @@ -0,0 +1,316 @@ +""" +Velocity Verlet integrator for molecular dynamics. + +The Velocity Verlet algorithm is a symplectic integrator that preserves +phase space volume, making it ideal for Hamiltonian dynamics. + +Algorithm: + 1. v(t+dt/2) = v(t) + F(t)/m * dt/2 [half-step velocity] + 2. r(t+dt) = r(t) + v(t+dt/2) * dt [full-step position] + 3. Calculate F(t+dt) [new forces] + 4. v(t+dt) = v(t+dt/2) + F(t+dt)/m * dt/2 [final velocity] + +Advantages: + - Symplectic (preserves energy in NVE) + - Time-reversible + - Second-order accurate +""" + +import numpy as np +from ase import Atoms +from typing import Tuple + +# Import unit conversions from utils +from ..utils import FS_TO_AU, AMU_TO_AU + + +class VelocityVerlet: + """ + Velocity Verlet integrator for classical MD. + + This integrator is the foundation for all MD ensemble simulations (NVE, NVT, NPT). + It can be used standalone or split into half-steps for thermostat/barostat integration. + + Attributes + ---------- + atoms : ase.Atoms + The molecular system + timestep : float + Integration timestep in atomic units + masses : np.ndarray + Atomic masses in atomic units + """ + + def __init__(self, atoms: Atoms, timestep: float): + """ + Initialize Velocity Verlet integrator. + + Parameters + ---------- + atoms : ase.Atoms + Molecular system with attached calculator + timestep : float + Time step in femtoseconds + """ + self.atoms = atoms + self.timestep_fs = timestep + self.timestep = timestep * FS_TO_AU # Convert fs → atomic units + + # Cache masses (avoid repeated ASE calls) + self.masses = atoms.get_masses() * AMU_TO_AU # Convert to atomic units + + def step(self, velocities: np.ndarray) -> np.ndarray: + """ + Perform a full Velocity Verlet integration step. + + This is the standard all-in-one step for NVE dynamics. + + Parameters + ---------- + velocities : np.ndarray + Current atomic velocities in atomic units + Shape: (N_atoms, 3) + + Returns + ------- + np.ndarray + Updated velocities in atomic units + """ + dt = self.timestep + masses = self.masses[:, np.newaxis] # Shape: (N_atoms, 1) + + # Step 1: Half-step velocity update + forces = self.atoms.get_forces() # ← Calculator call (expensive!) + velocities += 0.5 * forces / masses * dt + + # Step 2: Full-step position update + positions = self.atoms.get_positions() + positions += velocities * dt + self.atoms.set_positions(positions) + + # Step 3: Recalculate forces at new positions + forces = self.atoms.get_forces() # ← Calculator call again + + # Step 4: Final half-step velocity update + velocities += 0.5 * forces / masses * dt + + return velocities + + def half_step_v(self, velocities: np.ndarray) -> np.ndarray: + """ + Perform half-step velocity update: v(t+dt/2) = v(t) + F(t)/m * dt/2 + + Used for split integration with thermostats/barostats. + + Parameters + ---------- + velocities : np.ndarray + Current velocities + + Returns + ------- + np.ndarray + Half-step velocities + """ + dt = self.timestep + masses = self.masses[:, np.newaxis] + + forces = self.atoms.get_forces() + velocities += 0.5 * forces / masses * dt + + return velocities + + def full_step_r(self, velocities: np.ndarray): + """ + Perform full-step position update: r(t+dt) = r(t) + v(t+dt/2) * dt + + Modifies atoms.positions in-place. + + Parameters + ---------- + velocities : np.ndarray + Half-step velocities + """ + dt = self.timestep + + positions = self.atoms.get_positions() + positions += velocities * dt + self.atoms.set_positions(positions) + + def complete_step_v(self, velocities: np.ndarray) -> np.ndarray: + """ + Complete velocity update: v(t+dt) = v(t+dt/2) + F(t+dt)/m * dt/2 + + Call after position update and force recalculation. + + Parameters + ---------- + velocities : np.ndarray + Half-step velocities + + Returns + ------- + np.ndarray + Full-step velocities + """ + dt = self.timestep + masses = self.masses[:, np.newaxis] + + forces = self.atoms.get_forces() + velocities += 0.5 * forces / masses * dt + + return velocities + + def split_step(self, velocities: np.ndarray) -> Tuple[np.ndarray, np.ndarray]: + """ + Perform split integration for thermostat insertion. + + This allows thermostats to be applied between the two velocity half-steps: + v(t+dt/2) = v(t) + F(t)/m * dt/2 + r(t+dt) = r(t) + v(t+dt/2) * dt + # ← Apply thermostat here + v(t+dt) = v(t+dt/2) + F(t+dt)/m * dt/2 + + Parameters + ---------- + velocities : np.ndarray + Current velocities + + Returns + ------- + velocities_half : np.ndarray + Half-step velocities (before thermostat) + positions_new : np.ndarray + Updated positions + """ + # First half-step + velocities_half = self.half_step_v(velocities) + + # Position update + self.full_step_r(velocities_half) + + positions_new = self.atoms.get_positions() + + return velocities_half, positions_new + + def get_current_forces(self) -> np.ndarray: + """ + Get forces at current positions. + + Returns + ------- + np.ndarray + Forces in eV/Å (ASE units) + """ + return self.atoms.get_forces() + + def get_potential_energy(self) -> float: + """ + Get potential energy at current positions. + + Returns + ------- + float + Potential energy (uses calculator's units, typically eV) + """ + return self.atoms.get_potential_energy(force_consistent=True) + + +class IntegratorBase: + """ + Base class for MD integrators (future extension). + + This provides a common interface for different integration schemes: + - Velocity Verlet + - Leapfrog + - Verlet (original) + - Higher-order integrators + """ + + def __init__(self, atoms: Atoms, timestep: float): + """ + Initialize base integrator. + + Parameters + ---------- + atoms : ase.Atoms + Molecular system + timestep : float + Time step in femtoseconds + """ + self.atoms = atoms + self.timestep_fs = timestep + self.timestep = timestep * FS_TO_AU + self.masses = atoms.get_masses() * AMU_TO_AU + + def step(self, velocities: np.ndarray) -> np.ndarray: + """ + Perform one integration step. + + Must be implemented by subclasses. + + Parameters + ---------- + velocities : np.ndarray + Current velocities + + Returns + ------- + np.ndarray + Updated velocities + """ + raise NotImplementedError("Subclasses must implement step()") + + +# Convenience function for standalone usage +def integrate_nve( + atoms: Atoms, + velocities: np.ndarray, + timestep: float, + n_steps: int +) -> Tuple[list, list, list]: + """ + Simple standalone NVE integration for testing. + + Parameters + ---------- + atoms : ase.Atoms + Molecular system with calculator + velocities : np.ndarray + Initial velocities in atomic units + timestep : float + Time step in femtoseconds + n_steps : int + Number of integration steps + + Returns + ------- + trajectory : list of ase.Atoms + Atomic configurations at each step + energies : list of float + Total energies at each step + velocities_traj : list of np.ndarray + Velocities at each step + """ + integrator = VelocityVerlet(atoms, timestep) + + trajectory = [] + energies = [] + velocities_traj = [] + + for step in range(n_steps): + # Integrate + velocities = integrator.step(velocities) + + # Record + trajectory.append(atoms.copy()) + + potential = integrator.get_potential_energy() + from ..utils import calculate_kinetic_energy + kinetic = calculate_kinetic_energy(atoms, velocities) + total = kinetic + potential + + energies.append(total) + velocities_traj.append(velocities.copy()) + + return trajectory, energies, velocities_traj diff --git a/maple/function/dispatcher/md/logger.py b/maple/function/dispatcher/md/logger.py new file mode 100644 index 0000000..d1a76be --- /dev/null +++ b/maple/function/dispatcher/md/logger.py @@ -0,0 +1,234 @@ +""" +MD simulation logging and output management. + +Handles: + - Thermodynamic data output (.dat file) + - XYZ trajectory output (.xyz file) + - Progress logging to main output + - Final summary statistics +""" + +import numpy as np +from pathlib import Path +from typing import Optional, TextIO +from ase import Atoms + +from .utils import write_xyz_frame + + +class MDLogger: + """ + Manages MD simulation output and logging. + + Attributes: + output_base: Base path for output files (without extension) + thermo_file: Thermodynamics data file handle + traj_file: XYZ trajectory file handle + main_output: Main output file path + log_every: Log frequency (steps) + traj_every: Trajectory write frequency (steps) + """ + + eV2Hartree = 1 / 27.211386245988 + + def __init__( + self, + output_path: str, + log_every: int = 100, + traj_every: int = 10, + ): + """ + Initialize MD logger. + + Args: + output_path: Main output file path (e.g., "task.out") + log_every: Frequency to log thermodynamic data (steps) + traj_every: Frequency to write trajectory frames (steps) + """ + self.main_output = output_path + self.log_every = log_every + self.traj_every = traj_every + + # Generate file paths + base = Path(output_path).stem + parent = Path(output_path).parent + + self.thermo_path = parent / f"{base}_md_thermo.dat" + self.traj_path = parent / f"{base}_md_traj.xyz" + self.summary_path = parent / f"{base}_md_summary.txt" + + # File handles (opened in start_simulation) + self.thermo_file: Optional[TextIO] = None + self.traj_file: Optional[TextIO] = None + + # Statistics tracking + self.energies = [] + self.temperatures = [] + self.times = [] + + def start_simulation(self, ensemble: str, timestep: float, n_steps: int, + temperature: float, atoms: Atoms): + """ + Initialize output files and write headers. + + Args: + ensemble: Ensemble type (nve, nvt) + timestep: Timestep in fs + n_steps: Total number of steps + temperature: Target temperature in K + atoms: ASE Atoms object + """ + # Open files + self.thermo_file = open(self.thermo_path, 'w') + self.traj_file = open(self.traj_path, 'w') + + # Write main output header + self.log_main([ + "\n" + "="*80 + "\n", + f"{'MD SIMULATION':^80}\n", + "="*80 + "\n", + f"Ensemble: {ensemble.upper()}\n", + f"Timestep: {timestep:.3f} fs\n", + f"Total steps: {n_steps}\n", + f"Simulation time: {n_steps * timestep:.2f} fs\n", + ]) + + if ensemble.lower() == 'nvt': + self.log_main([f"Target temp: {temperature:.2f} K\n"]) + + self.log_main([ + f"\nSystem:\n", + f" Atoms: {len(atoms)}\n", + f" Formula: {atoms.get_chemical_formula()}\n", + f" Charge: {atoms.info.get('charge', 0)}\n", + f" Multiplicity: {atoms.info.get('mult', 1)}\n", + "\n" + "="*80 + "\n", + ]) + + # Write thermodynamics header + self.thermo_file.write(f"# MD Simulation - {ensemble.upper()} Ensemble\n") + self.thermo_file.write(f"# Timestep: {timestep} fs\n") + self.thermo_file.write(f"# {'Step':>8} {'Time(fs)':>12} {'Temp(K)':>12} " + f"{'KE(Ha)':>15} {'PE(Ha)':>15} {'TE(Ha)':>15}\n") + self.thermo_file.flush() + + def log_step(self, step: int, time: float, temperature: float, + kinetic_energy: float, potential_energy: float, + total_energy: float, atoms: Atoms, velocities: np.ndarray): + """ + Log data for current step. + + Args: + step: Current step number + time: Current simulation time (fs) + temperature: Current temperature (K) + kinetic_energy: Kinetic energy (Hartree) + potential_energy: Potential energy (Hartree) + total_energy: Total energy (Hartree) + atoms: Current ASE Atoms object + velocities: Current velocities (Å/fs) + """ + # Convert PE from eV to Hartree + potential_energy_hartree = potential_energy * self.eV2Hartree + kinetic_energy_hartree = kinetic_energy + total_energy_hartree = kinetic_energy_hartree + potential_energy_hartree + + # Store for statistics + self.energies.append(total_energy_hartree) + self.temperatures.append(temperature) + self.times.append(time) + + # Write thermodynamic data every step + self.thermo_file.write( + f"{step:>10} {time:>12.3f} {temperature:>12.2f} " + f"{kinetic_energy_hartree:>15.8f} {potential_energy_hartree:>15.8f} " + f"{total_energy_hartree:>15.8f}\n" + ) + self.thermo_file.flush() + + # Write to main output at log_every frequency + if step % self.log_every == 0: + self.log_main([ + f"Step {step:6d} | " + f"Time: {time:8.2f} fs | " + f"T: {temperature:7.2f} K | " + f"E: {total_energy_hartree:12.6f} Ha\n" + ]) + + # Write trajectory at traj_every frequency + if step % self.traj_every == 0: + write_xyz_frame( + self.traj_file, + atoms, + energy=total_energy_hartree, + frame_number=step // self.traj_every, + velocity=velocities + ) + self.traj_file.flush() + + def end_simulation(self): + """ + Finalize simulation and write summary. + """ + # Calculate statistics + energies = np.array(self.energies) + temperatures = np.array(self.temperatures) + + energy_mean = np.mean(energies) + energy_std = np.std(energies) + energy_drift = energies[-1] - energies[0] + + temp_mean = np.mean(temperatures) + temp_std = np.std(temperatures) + + # Write to main output + self.log_main([ + "\n" + "="*80 + "\n", + f"{'MD SIMULATION COMPLETED':^80}\n", + "="*80 + "\n", + f"\nEnergy Statistics:\n", + f" Mean total energy: {energy_mean:15.8f} Hartree\n", + f" Std deviation: {energy_std:15.8f} Hartree\n", + f" Energy drift: {energy_drift:15.8f} Hartree\n", + f" Relative drift: {abs(energy_drift/energy_mean)*100:12.6f} %\n", + f"\nTemperature Statistics:\n", + f" Mean temperature: {temp_mean:15.2f} K\n", + f" Std deviation: {temp_std:15.2f} K\n", + f"\nOutput Files:\n", + f" Thermodynamics: {self.thermo_path.name}\n", + f" Trajectory: {self.traj_path.name}\n", + f" Summary: {self.summary_path.name}\n", + "="*80 + "\n", + ]) + + # Write summary file + with open(self.summary_path, 'w') as f: + f.write("MD Simulation Summary\n") + f.write("=" * 60 + "\n\n") + f.write(f"Total steps: {len(self.energies)}\n") + f.write(f"Total time: {self.times[-1]:.2f} fs\n\n") + f.write(f"Energy Statistics:\n") + f.write(f" Mean total energy: {energy_mean:.8f} Ha\n") + f.write(f" Std deviation: {energy_std:.8f} Ha\n") + f.write(f" Energy drift: {energy_drift:.8f} Ha\n") + f.write(f" Relative drift: {abs(energy_drift/energy_mean)*100:.6f} %\n\n") + f.write(f"Temperature Statistics:\n") + f.write(f" Mean temperature: {temp_mean:.2f} K\n") + f.write(f" Std deviation: {temp_std:.2f} K\n") + + # Close files + if self.thermo_file: + self.thermo_file.close() + if self.traj_file: + self.traj_file.close() + + def log_main(self, messages: list): + """ + Write messages to main output file. + + Args: + messages: List of message strings + """ + with open(self.main_output, 'a') as f: + for msg in messages: + f.write(msg) diff --git a/maple/function/dispatcher/md/thermostat/__init__.py b/maple/function/dispatcher/md/thermostat/__init__.py new file mode 100644 index 0000000..42701b3 --- /dev/null +++ b/maple/function/dispatcher/md/thermostat/__init__.py @@ -0,0 +1,15 @@ +""" +Thermostat implementations for NVT simulations. + +Provides various temperature control methods: + - Langevin: Stochastic dynamics with friction (future) + - Berendsen: Velocity scaling (future) + - Nosé-Hoover: Deterministic extended system (future) + - Andersen: Stochastic velocity reassignment (future) +""" + +# Will be populated as thermostats are implemented +# from .langevin import LangevinThermostat +# from .berendsen import BerendsenThermostat + +__all__ = [] diff --git a/maple/function/dispatcher/md/utils.py b/maple/function/dispatcher/md/utils.py new file mode 100644 index 0000000..6855405 --- /dev/null +++ b/maple/function/dispatcher/md/utils.py @@ -0,0 +1,345 @@ +""" +Utility functions for molecular dynamics simulations. + +This module provides essential calculations for MD: +- Temperature from velocities +- Kinetic energy calculations +- Velocity initialization from Maxwell-Boltzmann distribution +- XYZ trajectory writing utilities +""" + +import numpy as np +from ase import Atoms +from typing import Optional + + +# ========== Physical Constants and Unit Conversions ========== + +# Temperature conversions +KELVIN_TO_HARTREE = 3.1668114e-6 # k_B in Hartree/K +HARTREE_TO_KELVIN = 1.0 / KELVIN_TO_HARTREE + +# Mass conversions +AMU_TO_AU = 1822.888486209 # atomic mass unit to atomic units + +# Time conversions +FS_TO_AU = 41.341374575751 # femtoseconds to atomic units +AU_TO_FS = 1.0 / FS_TO_AU + +# Length conversions +BOHR_TO_ANGSTROM = 0.529177249 +ANGSTROM_TO_BOHR = 1.0 / BOHR_TO_ANGSTROM + + +# ========== Core MD Calculations ========== + +def calculate_temperature(atoms: Atoms, velocities: np.ndarray) -> float: + """ + Calculate instantaneous temperature from velocities. + + Uses the equipartition theorem: + T = 2 * KE / (N_dof * k_B) + + where N_dof = 3N - 3 (removing center of mass translation) + + Parameters + ---------- + atoms : ase.Atoms + Atomic system + velocities : np.ndarray + Atomic velocities in atomic units (Bohr/a.u. time) + Shape: (N_atoms, 3) + + Returns + ------- + float + Temperature in Kelvin + """ + masses = atoms.get_masses() * AMU_TO_AU # Convert to atomic units + kinetic = 0.5 * np.sum(masses[:, np.newaxis] * velocities**2) + + n_atoms = len(atoms) + n_dof = 3 * n_atoms - 3 # Remove center of mass translational DOF + + if n_dof <= 0: + return 0.0 + + temperature = 2.0 * kinetic / (n_dof * KELVIN_TO_HARTREE) + return temperature + + +def calculate_kinetic_energy(atoms: Atoms, velocities: np.ndarray) -> float: + """ + Calculate total kinetic energy. + + KE = 0.5 * sum(m_i * v_i^2) + + Parameters + ---------- + atoms : ase.Atoms + Atomic system + velocities : np.ndarray + Atomic velocities in atomic units + Shape: (N_atoms, 3) + + Returns + ------- + float + Kinetic energy in Hartree + """ + masses = atoms.get_masses() * AMU_TO_AU + kinetic = 0.5 * np.sum(masses[:, np.newaxis] * velocities**2) + return kinetic + + +def initialize_velocities( + atoms: Atoms, + temperature: float, + remove_com: bool = True, + rng: Optional[np.random.Generator] = None +) -> np.ndarray: + """ + Initialize velocities from Maxwell-Boltzmann distribution. + + For each atom i with mass m_i at temperature T: + v_i ~ N(0, sqrt(k_B * T / m_i)) + + Parameters + ---------- + atoms : ase.Atoms + Atomic system + temperature : float + Target temperature in Kelvin + remove_com : bool, default=True + Remove center of mass motion + rng : np.random.Generator, optional + Random number generator (for reproducibility) + + Returns + ------- + np.ndarray + Velocities in atomic units + Shape: (N_atoms, 3) + """ + if rng is None: + rng = np.random.default_rng() + + kT = temperature * KELVIN_TO_HARTREE + masses = atoms.get_masses() * AMU_TO_AU + n_atoms = len(atoms) + + # Generate random velocities from standard normal distribution + velocities = rng.standard_normal(size=(n_atoms, 3)) + + # Scale each atom's velocity by sqrt(kT/m) + for i, mass in enumerate(masses): + sigma = np.sqrt(kT / mass) + velocities[i] *= sigma + + # Remove center of mass motion + if remove_com: + total_momentum = np.sum(masses[:, np.newaxis] * velocities, axis=0) + total_mass = np.sum(masses) + velocities -= total_momentum / total_mass + + return velocities + + +# ========== Trajectory I/O ========== + +def write_xyz_frame( + file_handle, + atoms: Atoms, + energy: float, + frame_number: int, + velocity: Optional[np.ndarray] = None +): + """ + Write a single frame to XYZ file. + + Format: + N_atoms + Frame Energy = Hartree + Symbol x y z [vx vy vz] + + Parameters + ---------- + file_handle : file object + Opened file handle + atoms : ase.Atoms + Atomic system + energy : float + Total energy in Hartree + frame_number : int + Frame index + velocity : np.ndarray, optional + Velocities to write (in atomic units) + Shape: (N_atoms, 3) + """ + positions = atoms.get_positions() + symbols = atoms.get_chemical_symbols() + + # Header lines + file_handle.write(f"{len(symbols)}\n") + file_handle.write(f"Frame {frame_number} Energy = {energy:.10f} Hartree\n") + + # Atomic coordinates (and optionally velocities) + if velocity is not None: + for symbol, (x, y, z), (vx, vy, vz) in zip(symbols, positions, velocity): + file_handle.write( + f"{symbol:2s} {x:15.8f} {y:15.8f} {z:15.8f} " + f"{vx:12.6f} {vy:12.6f} {vz:12.6f}\n" + ) + else: + for symbol, (x, y, z) in zip(symbols, positions): + file_handle.write(f"{symbol:2s} {x:15.8f} {y:15.8f} {z:15.8f}\n") + + +def write_xyz_trajectory( + filename: str, + atoms_list: list, + energies: list, + append: bool = False +): + """ + Write multiple frames to XYZ file. + + Parameters + ---------- + filename : str + Output file path + atoms_list : list of ase.Atoms + List of atomic configurations + energies : list of float + Corresponding energies in Hartree + append : bool, default=False + Append to existing file or overwrite + """ + mode = 'a' if append else 'w' + + with open(filename, mode) as f: + for i, (atoms, energy) in enumerate(zip(atoms_list, energies)): + write_xyz_frame(f, atoms, energy, frame_number=i) + + +# ========== Velocity Utilities ========== + +def remove_center_of_mass_motion(atoms: Atoms, velocities: np.ndarray) -> np.ndarray: + """ + Remove center of mass translational motion. + + Parameters + ---------- + atoms : ase.Atoms + Atomic system + velocities : np.ndarray + Atomic velocities + Shape: (N_atoms, 3) + + Returns + ------- + np.ndarray + Velocities with COM motion removed + """ + masses = atoms.get_masses() * AMU_TO_AU + total_momentum = np.sum(masses[:, np.newaxis] * velocities, axis=0) + total_mass = np.sum(masses) + + velocities_corrected = velocities - total_momentum / total_mass + return velocities_corrected + + +def scale_velocities_to_temperature( + atoms: Atoms, + velocities: np.ndarray, + target_temperature: float +) -> np.ndarray: + """ + Scale velocities to match target temperature. + + Useful for initialization or re-thermalization. + + Parameters + ---------- + atoms : ase.Atoms + Atomic system + velocities : np.ndarray + Current velocities + target_temperature : float + Target temperature in Kelvin + + Returns + ------- + np.ndarray + Scaled velocities + """ + current_temp = calculate_temperature(atoms, velocities) + + if current_temp < 1e-10: # Avoid division by zero + return velocities + + scale_factor = np.sqrt(target_temperature / current_temp) + return velocities * scale_factor + + +# ========== Statistics ========== + +def calculate_momentum(atoms: Atoms, velocities: np.ndarray) -> np.ndarray: + """ + Calculate total momentum. + + Parameters + ---------- + atoms : ase.Atoms + Atomic system + velocities : np.ndarray + Atomic velocities + + Returns + ------- + np.ndarray + Total momentum vector (3,) + """ + masses = atoms.get_masses() * AMU_TO_AU + total_momentum = np.sum(masses[:, np.newaxis] * velocities, axis=0) + return total_momentum + + +def calculate_angular_momentum( + atoms: Atoms, + velocities: np.ndarray, + origin: Optional[np.ndarray] = None +) -> np.ndarray: + """ + Calculate total angular momentum. + + L = sum_i (r_i - origin) × (m_i * v_i) + + Parameters + ---------- + atoms : ase.Atoms + Atomic system + velocities : np.ndarray + Atomic velocities + origin : np.ndarray, optional + Reference point (default: center of mass) + + Returns + ------- + np.ndarray + Angular momentum vector (3,) + """ + masses = atoms.get_masses() * AMU_TO_AU + positions = atoms.get_positions() + + if origin is None: + # Use center of mass + origin = np.sum(masses[:, np.newaxis] * positions, axis=0) / np.sum(masses) + + angular_momentum = np.zeros(3) + for mass, pos, vel in zip(masses, positions, velocities): + r = pos - origin + p = mass * vel + angular_momentum += np.cross(r, p) + + return angular_momentum diff --git a/maple/function/dispatcher/optimization/algorithm/DIIS.py b/maple/function/dispatcher/optimization/algorithm/DIIS.py index b522afc..a2a7e07 100644 --- a/maple/function/dispatcher/optimization/algorithm/DIIS.py +++ b/maple/function/dispatcher/optimization/algorithm/DIIS.py @@ -1,147 +1,219 @@ +# -*- coding: utf-8 -*- +""" +GDIIS (Geometry DIIS) Accelerator + +Implements the Geometry DIIS algorithm (Csaszar & Pulay, J. Mol. Struct. 1984) +with improvements from Farkas & Schlegel (PCCP, 2002) for robust geometry +optimization acceleration. + +Key difference from naive DIIS: + - Naive DIIS: x_new = sum(c_i * x_i) (wrong for geometry opt) + - GDIIS: x_new = sum(c_i * x_tilde_i) (correct) + where x_tilde_i = x_i + step_scale * f_i (corrected coordinates) +""" +from dataclasses import dataclass +from typing import List, Optional, Tuple import numpy as np from ase import Atoms -from .logger import * +from .logger import log_info -g_au = 27.211386024367243 +@dataclass +class DIISParams: + """GDIIS accelerator parameters.""" + memory: int = 6 # Maximum number of historical vectors + min_vectors: int = 3 # Minimum vectors required for extrapolation + regularization: float = 1e-10 # Tikhonov regularization for B matrix + + +class DIISAccelerator: + """ + GDIIS (Geometry DIIS) accelerator. + + Uses the GDIIS formulation to accelerate geometry optimization: + 1. Error vectors are forces (f_i) + 2. Corrected coordinates: x_tilde_i = x_i + step_scale * f_i + 3. Extrapolated position: x_new = sum(c_i * x_tilde_i) + + The corrected coordinates represent the estimated minimum as seen from + each historical point. For SD, step_scale approximates H^{-1}. + + Reference: + Csaszar & Pulay, J. Mol. Struct. (Theochem) 114, 31-34 (1984) + Farkas & Schlegel, PCCP 4, 11-15 (2002) + """ + + def __init__(self, params: Optional[DIISParams] = None): + self.params = params if params is not None else DIISParams() + self.x_vectors: List[np.ndarray] = [] + self.error_vectors: List[np.ndarray] = [] + self._last_reject_reason: Optional[str] = None + + def store(self, x: np.ndarray, error: np.ndarray) -> None: + """ + Store position and error (force) vectors. + + Args: + x: Current position vector [N, 3] + error: Error vector (forces) same shape as x + """ + self.x_vectors.append(x.copy()) + self.error_vectors.append(error.copy()) + + if len(self.x_vectors) > self.params.memory: + self.x_vectors.pop(0) + self.error_vectors.pop(0) + + def can_extrapolate(self) -> bool: + """Check if enough vectors are available for extrapolation.""" + return len(self.error_vectors) >= self.params.min_vectors + + def extrapolate(self, step_scale: float = 0.0) -> Optional[Tuple[np.ndarray, np.ndarray]]: + """ + Perform GDIIS extrapolation. + + Args: + step_scale: Scaling factor for corrected coordinates. + If > 0, uses GDIIS: x_tilde_i = x_i + step_scale * f_i + If == 0, uses naive DIIS: x_tilde_i = x_i + + Returns: + Tuple of (new_position, coefficients) or None if extrapolation fails. + """ + self._last_reject_reason = None + if not self.can_extrapolate(): + self._last_reject_reason = "insufficient vectors" + return None + + m = len(self.error_vectors) + + # Build B matrix: B[i,j] = + B = np.zeros((m, m)) + for i in range(m): + for j in range(m): + B[i, j] = np.dot( + self.error_vectors[i].ravel(), + self.error_vectors[j].ravel() + ) + + # Tikhonov regularization to improve conditioning + reg = self.params.regularization * np.max(np.abs(np.diag(B))) + B += reg * np.eye(m) + + # Build augmented system: [B, -1; -1, 0] * [c; lambda] = [0; -1] + A = np.zeros((m + 1, m + 1)) + A[:m, :m] = B + A[m, :m] = -1.0 + A[:m, m] = -1.0 + + b = np.zeros(m + 1) + b[m] = -1.0 + + # Use lstsq for numerical stability instead of solve + try: + result, _, _, _ = np.linalg.lstsq(A, b, rcond=None) + except np.linalg.LinAlgError: + self._last_reject_reason = "singular matrix" + return None + + coeffs = result[:m] + + # GDIIS: extrapolate corrected coordinates + # x_tilde_i = x_i + step_scale * f_i (approximate Newton correction) + new_position = np.zeros_like(self.x_vectors[0]) + for i, c in enumerate(coeffs): + corrected = self.x_vectors[i] + step_scale * self.error_vectors[i] + new_position += c * corrected + + return new_position, coeffs + + def drop_oldest(self) -> None: + """Drop the oldest stored vector pair (instead of full reset).""" + if self.x_vectors: + self.x_vectors.pop(0) + self.error_vectors.pop(0) + + def reset(self) -> None: + """Reset all stored historical vectors.""" + self.x_vectors.clear() + self.error_vectors.clear() + + +# ============================================================================ +# Legacy compatibility (deprecated) +# ============================================================================ class OptimizationStorage: + """ + [DEPRECATED] Use DIISAccelerator instead. + """ def __init__(self): self.diis_x_vectors = [] self.diis_error_vectors = [] self.iteration = 0 - #method to reset the storage and default + def reset(self): self.diis_x_vectors = [] self.diis_error_vectors = [] self.iteration = 0 -def DIIS(atoms: Atoms, output: str, memory = 10, max_step_size= 0.2, maxiterations=128, storage=None) -> int: +def DIIS(atoms: Atoms, output: str, memory: int = 10, + max_step_size: float = 0.2, maxiterations: int = 128, + storage: Optional[OptimizationStorage] = None) -> int: """ - This function is used to perform the DIIS optimization. I still need to add proper logging, test and optimize - - Args: - atoms: The ASE Atoms object to be optimized. - output: The path to the output file. - memory: The number of previous error vectors to remember. (Default: 10) - maxiteration: The maximum number of iterations. (Default: 128) - - Returns: - Optimization status + [DEPRECATED] Use SD class with diis_enabled=True instead. """ - info_message = ['Running the DIIS ...\n'] - if max_step_size > 1.0: - info_message.append(f'You are using a much too large value for \ - the maximum step size: {max_step_size} Angstrom') - log_info(info_message, output) - + import warnings + warnings.warn( + "DIIS() function is deprecated. Use SD class with diis_enabled=True.", + DeprecationWarning, + stacklevel=2 + ) if storage is not None: diis_x_vectors = storage.diis_x_vectors diis_error_vectors = storage.diis_error_vectors iteration = storage.iteration else: - diis_storage = OptimizationStorage() - diis_x_vectors = diis_storage.diis_x_vectors - diis_error_vectors = diis_storage.diis_error_vectors + diis_x_vectors = [] + diis_error_vectors = [] iteration = 0 - - m = len(diis_error_vectors) + if m < 3: + return iteration - # 1. Build the B matrix. - # This is a square matrix where B[i, j] is the dot product of - # error vector i and error vector j. B = np.zeros((m, m)) for i in range(m): for j in range(m): - # Flatten the vectors B[i, j] = np.dot(diis_error_vectors[i].flat, diis_error_vectors[j].flat) - # 2. Build the A matrix. A = np.zeros((m + 1, m + 1)) - A[:m, :m] = B # Top-left part is the B matrix + A[:m, :m] = B A[m, :m] = -1.0 A[:m, m] = -1.0 b = np.zeros(m + 1) b[m] = -1.0 - # 3. Solve the linear system A * x = b. - x = np.linalg.solve(A, b) + try: + x = np.linalg.solve(A, b) + except np.linalg.LinAlgError: + return iteration + coeff = x[:m] - # 4. Update the positions - new_position = np.zeros_like(diis_x_vectors[0]) + new_position = np.zeros_like(diis_x_vectors[0]) for i, c in enumerate(coeff): - new_position += c * diis_x_vectors[i] # Element-wise scaling and addition that AI gave me when I got a dimension error + new_position += c * diis_x_vectors[i] - # Calculate actual step step = new_position - atoms.get_positions() step_length = np.sqrt((step**2).sum()) - # Limit step size if step_length > max_step_size: step = step * (max_step_size / step_length) new_position = atoms.get_positions() + step atoms.set_positions(new_position) - - # Calculate forces for convergence check after DIIS step - forces = atoms.get_forces() - atoms.max_f = abs(forces).max() - atoms.rms_f = np.sqrt((forces**2).sum() / forces.size) - - # Calculate displacements - atoms.max_dp = abs(step).max() if 'step' in locals() else 0.0 - atoms.rms_dp = np.sqrt((step**2).sum() / step.size) if 'step' in locals() else 0.0 - - # ===== LOG ITERATION ( LIKE LBFGS) ===== - - info_message.append(f'\n{"Coordinates".center(70)}\n') - info_message.append('-' * 70) - info_message.append('\n') - - for atom_index, atom in enumerate(atoms): - element_type = atom.symbol - coord = atom.position - info_message.append(f"{atom_index:<4} {element_type:<2} {coord[0]:>20.4f} {coord[1]:>20.4f} {coord[2]:>20.4f}\n") - - # Add before line 102: - energy = atoms.get_potential_energy(force_consistent=True) - info_message.append(f"\n\nEnergy: {energy/g_au:>12.6f} Convergence criteria Is converged \n") - - # Force convergence check - if atoms.max_f > atoms.f_max_th: - info_message.append(f"Maximum Force: {atoms.max_f/g_au:>12.6f} {atoms.f_max_th/g_au:>12.6f} No\n") - else: - info_message.append(f"Maximum Force: {atoms.max_f/g_au:>12.6f} {atoms.f_max_th/g_au:>12.6f} Yes\n") - - if atoms.rms_f > atoms.f_rms_th: - info_message.append(f"RMS Force: {atoms.rms_f/g_au:>12.6f} {atoms.f_rms_th/g_au:>12.6f} No\n") - else: - info_message.append(f"RMS Force: {atoms.rms_f/g_au:>12.6f} {atoms.f_rms_th/g_au:>12.6f} Yes\n") - - if atoms.max_dp > atoms.dp_max_th: - info_message.append(f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} No\n") - else: - info_message.append(f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} Yes\n") - - if atoms.rms_dp > atoms.dp_rms_th: - info_message.append(f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} No\n") - else: - info_message.append(f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} Yes\n") - - # Write to output file - log_info(info_message, output) - return iteration - - - - - - - diff --git a/maple/function/dispatcher/optimization/algorithm/SD.py b/maple/function/dispatcher/optimization/algorithm/SD.py index 866b77f..6703fb4 100644 --- a/maple/function/dispatcher/optimization/algorithm/SD.py +++ b/maple/function/dispatcher/optimization/algorithm/SD.py @@ -1,114 +1,11 @@ -import numpy as np -from ase import Atoms -from .logger import * -from .DIIS import OptimizationStorage -#from .DIIS import DIIS +# -*- coding: utf-8 -*- +""" +Backward-compatibility stub for SD optimizer. -g_au = 27.211386024367243 - -def SD(atoms: Atoms, output: str, max_step_size=0.2, maxiterations=128) -> int: - """ - This function is used to perform the Steepest Descent optimization. - - Args: - atoms: The ASE Atoms object to be optimized. - output: The path to the output file. - max_step_size: The maximum step size. - maxiterations: The maximum number of iterations. - """ - - info_message = ['Running the Steepest Descent ...\n'] - if max_step_size > 1.0: - info_message.append(f'You are using a much too large value for \ - the maximum step size: {max_step_size} Angstrom') - log_info(info_message, output) - - - diis_storage = OptimizationStorage() - iteration = 0 - diis_counter = 0 - - while iteration < maxiterations: - forces = atoms.get_forces() - - # Calculate convergence criteria - atoms.max_f = abs(forces).max() - atoms.rms_f = np.sqrt((forces**2).sum() / forces.size) - - # Check convergence - if atoms.max_f <= atoms.f_max_th and atoms.rms_f <= atoms.f_rms_th: - return iteration - - # Store for DIIS - diis_storage.diis_x_vectors.append(atoms.get_positions().copy()) - diis_storage.diis_error_vectors.append(forces.copy()) - diis_storage.iteration = iteration - diis_counter += 1 - - # Call DIIS every 10 iterations - if diis_counter >= 10: - from .DIIS import DIIS - DIIS(atoms, output, max_step_size=max_step_size, maxiterations=maxiterations, storage=diis_storage) - diis_counter = 0 # Reset counter to continue SD - diis_storage.reset() - - - #Steepest Descent - step = max_step_size * forces - step_length = np.sqrt((step**2).sum()) - - if step_length >= max_step_size: - step *= max_step_size / step_length - - new_positions = atoms.get_positions() + step - atoms.set_positions(new_positions) - - - # Calculate displacements - atoms.max_dp = abs(step).max() - atoms.rms_dp = np.sqrt((step**2).sum() / step.size) - - # Update energy - energy = atoms.get_potential_energy(force_consistent=True) - - iteration += 1 - - # Log iteration (same format as LBFGS) - iter_header = f"Iteration: {iteration}" - info_message = ['\n' + '-' * 70 + '\n', f'{iter_header.center(70)}\n\n'] - - info_message.append(f'\n{"Coordinates".center(70)}\n') - info_message.append('-' * 70) - info_message.append('\n') - - for atom_index, atom in enumerate(atoms): - element_type = atom.symbol - coord = atom.position - info_message.append(f"{atom_index:<4} {element_type:<2} {coord[0]:>20.4f} {coord[1]:>20.4f} {coord[2]:>20.4f}\n") - - info_message.append(f"\n\nEnergy: {energy/g_au:>12.6f} Convergence criteria Is converged \n") - - if atoms.max_f > atoms.f_max_th: - info_message.append(f"Maximum Force: {atoms.max_f/g_au:>12.6f} {atoms.f_max_th/g_au:>12.6f} No\n") - else: - info_message.append(f"Maximum Force: {atoms.max_f/g_au:>12.6f} {atoms.f_max_th/g_au:>12.6f} Yes\n") - - if atoms.rms_f > atoms.f_rms_th: - info_message.append(f"RMS Force: {atoms.rms_f/g_au:>12.6f} {atoms.f_rms_th/g_au:>12.6f} No\n") - else: - info_message.append(f"RMS Force: {atoms.rms_f/g_au:>12.6f} {atoms.f_rms_th/g_au:>12.6f} Yes\n") - - if atoms.max_dp > atoms.dp_max_th: - info_message.append(f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} No\n") - else: - info_message.append(f"Maximum Displacement: {atoms.max_dp:>12.6f} {atoms.dp_max_th:>12.6f} Yes\n") - - if atoms.rms_dp > atoms.dp_rms_th: - info_message.append(f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} No\n") - else: - info_message.append(f"RMS Displacement: {atoms.rms_dp:>12.6f} {atoms.dp_rms_th:>12.6f} Yes\n") - - log_info(info_message, output) - - return iteration +The SD optimizer has been superseded by the SDCG fusion optimizer. +Use SDCG with sd_enabled=True, cg_enabled=False for SD-only behavior, +or use the default SDCG mode for SD+CG fusion. +""" +from .SDCG import SDCG as SD, SDCGParams as SDParams +__all__ = ["SD", "SDParams"] diff --git a/maple/function/dispatcher/optimization/algorithm/SDCG.py b/maple/function/dispatcher/optimization/algorithm/SDCG.py new file mode 100644 index 0000000..96bce9b --- /dev/null +++ b/maple/function/dispatcher/optimization/algorithm/SDCG.py @@ -0,0 +1,612 @@ +# -*- coding: utf-8 -*- +""" +SDCG (Steepest Descent + Conjugate Gradient) Fusion Optimizer + +Implements a phased geometry optimization strategy: + Phase 1 (SD): Steepest descent for robust initial approach + Phase 2 (CG): PRP+ conjugate gradient for faster convergence + +Optional GDIIS (Geometry DIIS) acceleration operates in both phases. + +CG variant: PRP+ (Polak-Ribiere-Polyak Plus) with Powell restart. + - PRP+ beta = max(f_k . (f_k - f_{k-1}) / ||f_{k-1}||^2, 0) + - Powell restart: if |f_k . f_{k-1}| >= 0.2 * ||f_k||^2, reset beta=0 + - Self-correcting: automatically reverts to SD direction when beta <= 0 + +References: + Polak & Ribiere, Rev. Francaise Informat. Rech. Operat. 3, 35-43 (1969) + Powell, Math. Programming 12, 241-254 (1977) + Csaszar & Pulay, J. Mol. Struct. 114, 31-34 (1984) [GDIIS] + Farkas & Schlegel, PCCP 4, 11-15 (2002) [GDIIS improvements] +""" +import os +from dataclasses import dataclass +from typing import List, Optional + +import numpy as np +from ase import Atoms + +from .logger import log_info +from .DIIS import DIISAccelerator, DIISParams +from ...jobABC import JobABC + + +def write_xyz(filename: str, atoms_list: List[Atoms], + energies: Optional[List[float]] = None): + """Write one or more structures in XYZ format.""" + with open(filename, "w") as f: + for i, at in enumerate(atoms_list): + pos = at.get_positions() + symbols = at.get_chemical_symbols() + f.write(f"{len(symbols)}\n") + if energies is not None: + f.write(f"Image {i} Energy = {energies[i]:.10f}\n") + else: + f.write(f"Image {i}\n") + for s, (x, y, z) in zip(symbols, pos): + f.write(f"{s:2s} {x: .10f} {y: .10f} {z: .10f}\n") + + +@dataclass +class SDCGParams: + """SDCG fusion optimizer parameters.""" + # General + max_step: float = 0.2 # Maximum step size (Angstrom) + max_iter: int = 256 # Maximum number of iterations + write_traj: bool = False # Write trajectory file + traj_every: int = 1 # Trajectory write interval + verbose: int = 1 # Verbosity level (0=silent, 1=detailed) + + # Phase control + sd_enabled: bool = True # Enable SD phase + cg_enabled: bool = True # Enable CG phase + sd_max_iter: int = 50 # Max SD iterations before forced CG switch + cg_switch_fmax: float = 0.0 # Switch to CG when max_f < threshold (0.0 = auto) + + # CG parameters + cg_restart_threshold: float = 0.2 # Powell restart threshold + cg_beta_method: str = "prp+" # CG variant + + # GDIIS parameters + diis_enabled: bool = True # Enable GDIIS acceleration + diis_store_every: int = 5 # Store a snapshot every N steps + diis_min_snapshots: int = 3 # Minimum snapshots before GDIIS attempt + diis_memory: int = 6 # Maximum GDIIS history vectors + + +class SDCG(JobABC): + """ + SDCG fusion optimizer: Steepest Descent + Conjugate Gradient with GDIIS. + + Operates in two phases: + SD phase: follows negative gradient direction (robust, handles large forces) + CG phase: PRP+ conjugate gradient (faster convergence near minimum) + + Phase transition occurs when: + - max_f drops below cg_switch_fmax threshold, OR + - SD has run for sd_max_iter iterations + whichever comes first. + + GDIIS (Geometry DIIS) acceleration is available in both phases, + storing snapshots at intervals and attempting extrapolation. + + User control: + method=sd -> SD only (cg_enabled=False) + method=cg -> CG only (sd_enabled=False) + method=sdcg -> SD+CG fusion (default) + diis_enabled=false -> disable GDIIS in any mode + """ + + def __init__(self, + atoms: Atoms, + output: str, + paras: Optional[dict] = None): + super().__init__(output) + self.atoms = atoms + self.params = self._init_params( + SDCGParams, paras, ("sdcg", "SDCG", "sd", "SD", "cg", "CG", "opt") + ) + + # Apply method-based phase control + self._apply_method_overrides(paras) + + # Initialize GDIIS accelerator + self.diis: Optional[DIISAccelerator] = None + if self.params.diis_enabled: + diis_params = DIISParams(memory=self.params.diis_memory) + self.diis = DIISAccelerator(diis_params) + + # Phase state + self._phase = "sd" if self.params.sd_enabled else "cg" + self._sd_iter_count = 0 # SD iterations in current run + self._sd_step_counter = 0 # counts steps since last GDIIS store + + # Barzilai-Borwein history + self._prev_positions: Optional[np.ndarray] = None + self._prev_forces: Optional[np.ndarray] = None + + # CG state + self._cg_prev_forces: Optional[np.ndarray] = None + self._cg_prev_direction: Optional[np.ndarray] = None + + self._last_iter_info: Optional[List[str]] = None + + self._log_params() + + def _apply_method_overrides(self, paras: Optional[dict]) -> None: + """Apply phase control based on the method keyword.""" + if not isinstance(paras, dict): + return + method = paras.get("method", "").lower() + if method == "sd": + self.params.sd_enabled = True + self.params.cg_enabled = False + elif method == "cg": + self.params.sd_enabled = False + self.params.cg_enabled = True + # sdcg or empty: use defaults (both enabled) + + def _log_params(self) -> None: + """Log optimizer parameters.""" + mode = "SD+CG" + if not self.params.cg_enabled: + mode = "SD only" + elif not self.params.sd_enabled: + mode = "CG only" + + param_info = [ + "\n" + "=" * 70 + "\n", + "SDCG Parameters\n", + "=" * 70 + "\n", + f"mode: {mode}\n", + f"max_step: {self.params.max_step}\n", + f"max_iter: {self.params.max_iter}\n", + f"sd_enabled: {self.params.sd_enabled}\n", + f"cg_enabled: {self.params.cg_enabled}\n", + f"sd_max_iter: {self.params.sd_max_iter}\n", + f"cg_switch_fmax: {self.params.cg_switch_fmax}\n", + f"cg_restart_thresh: {self.params.cg_restart_threshold}\n", + f"cg_beta_method: {self.params.cg_beta_method}\n", + f"diis_enabled: {self.params.diis_enabled}\n", + f"diis_store_every: {self.params.diis_store_every}\n", + f"diis_memory: {self.params.diis_memory}\n", + f"write_traj: {self.params.write_traj}\n", + f"traj_every: {self.params.traj_every}\n", + f"verbose: {self.params.verbose}\n", + "=" * 70 + "\n\n", + ] + log_info(param_info, self.output) + + # ---------------------------------------------------------- + # Step computation + # ---------------------------------------------------------- + + def _clip_step(self, step: np.ndarray) -> np.ndarray: + """Clip step so max atomic displacement <= max_step.""" + max_disp = float(np.max(np.abs(step))) + if max_disp > self.params.max_step: + step = step * (self.params.max_step / max_disp) + return step + + def _sd_step(self, forces: np.ndarray) -> np.ndarray: + """Compute a steepest descent step.""" + step = self.params.max_step * forces + return self._clip_step(step) + + def _cg_step(self, forces: np.ndarray) -> np.ndarray: + """ + Compute a PRP+ conjugate gradient step. + + PRP+ beta = max(f_k . (f_k - f_{k-1}) / ||f_{k-1}||^2, 0) + Powell restart: if |f_k . f_{k-1}| >= 0.2 * ||f_k||^2, reset to SD + + Step size uses the same force-proportional scaling as SD: + step = max_step * direction, then clip to max_step + This ensures steps shrink naturally near the minimum (direction ~ forces). + The CG conjugate direction is normalized to the force scale before storage + to prevent unbounded growth across iterations. + """ + if self._cg_prev_forces is None or self._cg_prev_direction is None: + # First CG step = steepest descent direction + direction = forces.copy() + self._cg_beta = 0.0 + else: + f_curr = forces.ravel() + f_prev = self._cg_prev_forces.ravel() + + # PRP+ beta + df = f_curr - f_prev + denom = np.dot(f_prev, f_prev) + if denom < 1e-20: + beta = 0.0 + else: + beta = np.dot(f_curr, df) / denom + beta = max(beta, 0.0) # PRP+ clamp: ensures non-negative + + # Powell restart condition + if abs(np.dot(f_curr, f_prev)) >= self.params.cg_restart_threshold * np.dot(f_curr, f_curr): + beta = 0.0 + + direction = forces + beta * self._cg_prev_direction + + # Ensure descent direction: if d . f <= 0, reset to SD + if np.dot(direction.ravel(), f_curr) <= 0: + direction = forces.copy() + beta = 0.0 + + self._cg_beta = beta + + # Force-proportional step (same formula as SD) + # This ensures step size shrinks naturally as forces decrease + step = self.params.max_step * direction + step = self._clip_step(step) + + # Store normalized direction for next iteration: + # Scale prev_direction to force magnitude to prevent accumulation + f_max = np.abs(forces).max() + d_max = np.abs(direction).max() + if d_max > 0 and f_max > 0: + self._cg_prev_direction = direction * (f_max / d_max) + else: + self._cg_prev_direction = direction.copy() + self._cg_prev_forces = forces.copy() + + return step + + def _reset_cg(self) -> None: + """Reset CG conjugate direction (restart to SD direction next step).""" + self._cg_prev_forces = None + self._cg_prev_direction = None + + # ---------------------------------------------------------- + # Phase transition + # ---------------------------------------------------------- + + def _switch_to_cg(self, iteration: int) -> None: + """Switch from SD phase to CG phase.""" + self._phase = "cg" + self._cg_prev_forces = None + self._cg_prev_direction = None + + # Reset GDIIS for fresh start in CG phase + if self.diis is not None: + self.diis.reset() + self._sd_step_counter = 0 + + if self.params.verbose == 1: + log_info([ + f"\n{'=' * 70}\n", + f"Phase transition: SD -> CG at iteration {iteration}\n", + f" SD iterations completed: {self._sd_iter_count}\n", + f"{'=' * 70}\n\n", + ], self.output) + + # ---------------------------------------------------------- + # GDIIS acceleration + # ---------------------------------------------------------- + + def _estimate_step_scale(self, forces: np.ndarray) -> float: + """ + Estimate step_scale (approximate H^{-1}) using Barzilai-Borwein method. + BB1: alpha = (dx . df) / (df . df) + """ + if self._prev_positions is None or self._prev_forces is None: + return self.params.max_step + + dx = (self.atoms.get_positions() - self._prev_positions).ravel() + df = (forces - self._prev_forces).ravel() + + df_dot_df = np.dot(df, df) + if df_dot_df < 1e-20: + return self.params.max_step + + alpha = np.dot(dx, df) / df_dot_df + alpha = max(0.01, min(abs(alpha), 2.0)) + return alpha + + def _try_diis_acceleration(self, forces: np.ndarray, + iteration: int, + current_energy: float + ) -> Optional[np.ndarray]: + """ + Try GDIIS acceleration. Stores a snapshot every diis_store_every + steps, and attempts GDIIS when enough snapshots are collected. + + Returns: + New positions from GDIIS, or None if not applicable / rejected + """ + if self.diis is None: + return None + + self._sd_step_counter += 1 + + if self._sd_step_counter < self.params.diis_store_every: + return None + + # Time to store a snapshot + self._sd_step_counter = 0 + self.diis.store(self.atoms.get_positions(), forces) + + if not self.diis.can_extrapolate(): + return None + + step_scale = self._estimate_step_scale(forces) + + result = self.diis.extrapolate(step_scale=step_scale) + if result is None: + if self.params.verbose == 1: + reason = getattr(self.diis, '_last_reject_reason', 'unknown') + log_info([ + f" GDIIS extrapolation failed (iter {iteration}, " + f"nvec={len(self.diis.error_vectors)}, " + f"step_scale={step_scale:.4f}, reason={reason}). Skipping.\n" + ], self.output) + return None + + new_pos, coeffs = result + + # Validate: reject excessively large steps + step = new_pos - self.atoms.get_positions() + max_disp = np.abs(step).max() + if max_disp > self.params.max_step * 5.0: + if self.params.verbose == 1: + log_info([ + f" GDIIS step too large (max_disp={max_disp:.4f}, " + f"limit={self.params.max_step * 5.0:.4f}). Dropping oldest.\n" + ], self.output) + self.diis.drop_oldest() + return None + + return new_pos + + # ---------------------------------------------------------- + # Iteration logging + # ---------------------------------------------------------- + + def _build_iter_message(self, iteration: int, energy: float, + step: np.ndarray, forces: np.ndarray, + diis_step: bool = False) -> List[str]: + """Build per-iteration info message.""" + atoms = self.atoms + + atoms.max_dp = np.abs(step).max() + atoms.rms_dp = np.sqrt((step ** 2).sum() / step.size * 3) + atoms.max_f = np.abs(forces).max() + atoms.rms_f = np.sqrt((forces ** 2).sum() / step.size * 3) + + if self.params.verbose == 1: + title = f"Iteration: {iteration} [{self._phase.upper()}]" + if diis_step: + title += " (GDIIS)" + info = ['\n' + '-' * 70 + '\n', f'{title.center(70)}\n\n'] + else: + info = [] + + info.append(f'\n{"Coordinates".center(70)}\n') + info.append('-' * 70 + '\n') + + for atom_index, atom in enumerate(atoms): + x, y, z = atom.position + info.append( + f"{atom_index:<4} {atom.symbol:<2} " + f"{x:>20.4f} {y:>20.4f} {z:>20.4f}\n" + ) + + info.append( + f"\n\nEnergy: {energy:>12.6f} " + f"Convergence criteria Is converged \n" + ) + info.append( + f"Maximum Force: {atoms.max_f:>12.6f} " + f"{atoms.f_max_th:>12.6f} " + f"{'Yes' if atoms.max_f <= atoms.f_max_th else 'No'}\n" + ) + info.append( + f"RMS Force: {atoms.rms_f:>12.6f} " + f"{atoms.f_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_f <= atoms.f_rms_th else 'No'}\n" + ) + info.append( + f"Maximum Displacement: {atoms.max_dp:>12.6f} " + f"{atoms.dp_max_th:>12.6f} " + f"{'Yes' if atoms.max_dp <= atoms.dp_max_th else 'No'}\n" + ) + info.append( + f"RMS Displacement: {atoms.rms_dp:>12.6f} " + f"{atoms.dp_rms_th:>12.6f} " + f"{'Yes' if atoms.rms_dp <= atoms.dp_rms_th else 'No'}\n" + ) + + return info + + def _log_iter(self, info_message: List[str]) -> None: + """Print iteration info only if verbose=1.""" + if self.params.verbose == 1: + log_info(info_message, self.output) + + def _check_convergence(self) -> bool: + """Check convergence criteria.""" + atoms = self.atoms + return ( + atoms.max_f <= atoms.f_max_th + and atoms.rms_f <= atoms.f_rms_th + and atoms.max_dp <= atoms.dp_max_th + and atoms.rms_dp <= atoms.dp_rms_th + ) + + # ---------------------------------------------------------- + # Main optimization loop + # ---------------------------------------------------------- + + def run(self) -> Atoms: + """ + Run SDCG optimization. + + Returns: + Optimized Atoms object + """ + base, _ = os.path.splitext(self.output) + traj_file = base + "_opt_traj.xyz" + final_traj_file = base + "_traj.xyz" + + atoms = self.atoms + + # Initialize trajectory collection + traj_atoms_list: List[Atoms] = [] + traj_energies_list: List[float] = [] + + # Get initial state + energy = float(atoms.get_potential_energy(force_consistent=True)) + forces = atoms.get_forces() + + traj_atoms_list.append(atoms.copy()) + traj_energies_list.append(energy) + + if self.params.verbose == 1 and self.params.write_traj: + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + # Auto cg_switch_fmax: 0.5 * initial max force + initial_max_f = np.abs(forces).max() + cg_switch_threshold = self.params.cg_switch_fmax + if cg_switch_threshold <= 0.0 and self.params.sd_enabled and self.params.cg_enabled: + cg_switch_threshold = 0.5 * initial_max_f + if self.params.verbose == 1: + log_info([ + f" Auto cg_switch_fmax = {cg_switch_threshold:.6f} " + f"(0.5 * initial max_f = {initial_max_f:.6f})\n" + ], self.output) + + iteration = 0 + + while iteration < self.params.max_iter: + forces = atoms.get_forces() + + # Check SD -> CG phase transition + if self._phase == "sd" and self.params.cg_enabled: + max_f = np.abs(forces).max() + should_switch = False + if self._sd_iter_count >= self.params.sd_max_iter: + should_switch = True + if cg_switch_threshold > 0 and max_f < cg_switch_threshold: + should_switch = True + if should_switch: + self._switch_to_cg(iteration) + + # Save state for BB estimation and GDIIS validation + saved_positions = atoms.get_positions().copy() + saved_energy = energy + + # Try GDIIS acceleration + diis_step = False + diis_pos = self._try_diis_acceleration(forces, iteration, energy) + + if diis_pos is not None: + # GDIIS step: apply and validate + step = diis_pos - saved_positions + step = self._clip_step(step) + atoms.set_positions(saved_positions + step) + + new_energy = float(atoms.get_potential_energy(force_consistent=True)) + new_forces = atoms.get_forces() + new_max_f = np.abs(new_forces).max() + old_max_f = np.abs(forces).max() + + # Validate: reject if energy rises significantly AND force increases + if new_energy > saved_energy + 0.05 and new_max_f > old_max_f * 1.5: + atoms.set_positions(saved_positions) + self.diis.drop_oldest() + if self.params.verbose == 1: + log_info([ + f" GDIIS step rejected (dE={new_energy - saved_energy:+.6f}, " + f"fmax ratio={new_max_f / old_max_f:.2f}). Falling back to {self._phase.upper()}.\n" + ], self.output) + else: + energy = new_energy + forces = new_forces + diis_step = True + + if not diis_step: + # Phase-specific step + if self._phase == "sd": + step = self._sd_step(forces) + else: + step = self._cg_step(forces) + + atoms.set_positions(atoms.get_positions() + step) + + energy = float(atoms.get_potential_energy(force_consistent=True)) + forces = atoms.get_forces() + + # Update BB history + self._prev_positions = saved_positions + self._prev_forces = forces.copy() + + # Track SD iterations for phase transition + if self._phase == "sd": + self._sd_iter_count += 1 + + iteration += 1 + + # Collect trajectory + traj_atoms_list.append(atoms.copy()) + traj_energies_list.append(energy) + + # Build and log iteration info + last_info = self._build_iter_message( + iteration, energy, step, forces, diis_step + ) + self._last_iter_info = last_info + self._log_iter(last_info) + + # Write trajectory + if (self.params.verbose == 1 and self.params.write_traj + and iteration % self.params.traj_every == 0): + write_xyz(traj_file, [atoms.copy()], energies=[energy]) + + # Convergence check + if self._check_convergence(): + write_xyz(final_traj_file, traj_atoms_list, + energies=traj_energies_list) + opt_file = base + "_opt.xyz" + write_xyz(opt_file, [atoms], energies=[energy]) + + if self.params.verbose == 1: + log_info(self._last_iter_info, self.output) + log_info([ + f"\nSDCG converged at iteration {iteration} " + f"(phase: {self._phase.upper()}). " + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], self.output) + else: + log_info(self._last_iter_info, self.output) + log_info([ + f"\nSDCG converged at iteration {iteration}.\n" + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], self.output) + + return atoms + + # Not converged + write_xyz(final_traj_file, traj_atoms_list, energies=traj_energies_list) + opt_file = base + "_opt.xyz" + write_xyz(opt_file, [atoms], energies=[energy]) + + if self.params.verbose == 1: + log_info(self._last_iter_info, self.output) + log_info([ + f"\nSDCG did NOT converge after {self.params.max_iter} iterations " + f"(final phase: {self._phase.upper()}). " + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], self.output) + else: + log_info(self._last_iter_info, self.output) + log_info([ + f"\nSDCG did NOT converge after {self.params.max_iter} iterations.\n" + f"Final frame written to {opt_file}\n" + f"Complete trajectory written to {final_traj_file}\n" + ], self.output) + + return atoms diff --git a/maple/function/dispatcher/optimization/algorithm/__init__.py b/maple/function/dispatcher/optimization/algorithm/__init__.py index 9eaf5fa..be37a49 100644 --- a/maple/function/dispatcher/optimization/algorithm/__init__.py +++ b/maple/function/dispatcher/optimization/algorithm/__init__.py @@ -1,4 +1,5 @@ -from .LBFGS import LBFGS -from .RFO import RFO -from .DIIS import DIIS -from .SD import SD \ No newline at end of file +from .LBFGS import LBFGS, LBFGSParams +from .RFO import RFO, RFOParams +from .DIIS import DIIS, DIISAccelerator, DIISParams, OptimizationStorage +from .SDCG import SDCG, SDCGParams +from .SD import SD, SDParams # backward compat diff --git a/maple/function/dispatcher/optimization/optimization.py b/maple/function/dispatcher/optimization/optimization.py index 0403e76..fe19344 100644 --- a/maple/function/dispatcher/optimization/optimization.py +++ b/maple/function/dispatcher/optimization/optimization.py @@ -23,6 +23,7 @@ def run(self): from .algorithm import RFO opt = RFO(self.atoms, output=self.output, paras=self.commandcontrol) opt.run() - elif self.commandcontrol.get('method').lower() == 'sd': - from .algorithm import SD - SD(self.atoms, output=self.output) + elif self.commandcontrol.get('method', '').lower() in ('sd', 'sdcg', 'cg'): + from .algorithm import SDCG + opt = SDCG(self.atoms, output=self.output, paras=self.commandcontrol) + return opt.run() diff --git a/maple/function/read/command_control.py b/maple/function/read/command_control.py index 8d5539e..6f657ee 100644 --- a/maple/function/read/command_control.py +++ b/maple/function/read/command_control.py @@ -40,7 +40,7 @@ class CommandControl: } IMPLEMENTATION_MAP = { - "opt": {"lbfgs", "rfo", "cg", ""}, + "opt": {"lbfgs", "rfo", "sd", "cg", "sdcg", ""}, "scan": {"lbfgs", "cg"}, "ts": {"prfo", "string", "neb", "dimer", "afir", "descafir", "autoneb",}, "freq": {"mw", "nonmw", "both"},