GENERAL INFO
| Title: | /bulding_blocks/graphene/medium__energy_convergence_10e_4 medium__energy_convergence_10e_4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95042 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C630H70 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(2H) |
ATOM INFO
Atomic coordinates [Å] (optimized)
| 700 | |||
|---|---|---|---|
| /bulding_blocks/graphene/medium__energy_convergence_10e_4 medium__energy_convergence_10e_4 | |||
| C | 0.000000 | 9.236398 | -13.515439 |
| C | -0.000000 | -9.929566 | 7.370508 |
| C | 0.000000 | 2.841483 | -12.292859 |
| C | 0.000000 | -16.309120 | 3.678583 |
| C | 0.000000 | -12.051041 | -1.227805 |
| C | 0.000000 | 2.837654 | -7.376018 |
| C | -0.000000 | 18.433123 | -4.904410 |
| C | -0.000000 | -12.066766 | 11.051706 |
| C | -0.000000 | 17.848314 | -20.805387 |
| C | -0.000000 | 9.216981 | -3.685512 |
| C | 0.000000 | 5.672176 | 4.916632 |
| C | -0.000000 | -5.691623 | 19.664646 |
| C | -0.000000 | -7.803985 | 8.602205 |
| C | -0.000000 | -7.808990 | 11.059999 |
| C | -0.000000 | 15.605486 | -4.906250 |
| C | -0.000000 | -9.934663 | 9.827826 |
| C | 0.000000 | 7.097231 | -9.831983 |
| C | 0.000000 | 7.816273 | 13.517227 |
| C | 0.000000 | 4.973751 | -13.520264 |
| C | 0.000000 | 14.213512 | -14.729683 |
| C | 0.000000 | 17.763222 | -11.032351 |
| C | 0.000000 | 14.251678 | -19.648981 |
| C | -0.000000 | 16.452568 | -20.832257 |
| C | 0.000000 | 12.106764 | -18.427732 |
| C | -0.000000 | -5.674068 | 7.374734 |
| C | -0.000000 | 12.055296 | -6.139381 |
| C | 0.000000 | 16.335933 | -13.490553 |
| C | -0.000000 | -5.681803 | 12.291154 |
| C | -0.000000 | 18.437511 | 7.355767 |
| C | -0.000000 | 18.428996 | 2.452446 |
| C | -0.000000 | 17.752626 | -6.129714 |
| C | 0.000000 | 12.088624 | -15.966573 |
| C | 0.000000 | 2.843636 | -14.750759 |
| C | 0.000000 | 13.514997 | 15.962279 |
| C | 0.000000 | 14.200136 | -12.273501 |
| C | 0.000000 | 12.076837 | -13.508156 |
| C | 0.000000 | 16.324203 | -11.037709 |
| C | 0.000000 | 9.934663 | -9.827826 |
| C | -0.000000 | -11.385324 | 17.196167 |
| C | -0.000000 | 14.181775 | -4.908350 |
| C | 0.000000 | 9.236398 | 13.515439 |
| C | -0.000000 | 3.545357 | 6.146974 |
| C | -0.000000 | -13.534231 | 18.423632 |
| C | 0.000000 | -17.744594 | -1.225761 |
| C | -0.000000 | 16.312810 | -6.131757 |
| C | 0.000000 | -15.699200 | 19.645696 |
| C | 0.000000 | 9.929566 | -7.370508 |
| C | 0.000000 | 4.970067 | -11.062744 |
| C | -0.000000 | 11.345583 | -4.912081 |
| C | 0.000000 | 5.694858 | 17.203484 |
| C | 0.000000 | 7.093328 | 7.373597 |
| C | -0.000000 | 3.544200 | 3.687914 |
| C | -0.000000 | 2.835924 | 2.459109 |
| C | 0.000000 | 14.200136 | 12.273501 |
| C | 0.000000 | 17.756682 | 8.581023 |
| C | 0.000000 | 2.843820 | -17.205021 |
| C | 0.000000 | 7.822563 | -15.975010 |
| C | 0.000000 | 9.234430 | -20.863020 |
| C | 0.000000 | 9.219552 | 6.143061 |
| C | 0.000000 | 7.816273 | -13.517227 |
| C | 0.000000 | 3.558445 | 18.438094 |
| C | 0.000000 | 1.420424 | 12.293117 |
| C | -0.000000 | -5.677459 | 9.833143 |
| C | 0.000000 | 9.228971 | -11.057952 |
| C | -0.000000 | 11.342927 | 0.000000 |
| C | 0.000000 | 7.126761 | -19.663708 |
| C | 0.000000 | 3.588743 | -20.868841 |
| C | 0.000000 | 9.929566 | 7.370508 |
| C | 0.000000 | 11.349115 | -7.368186 |
| C | 0.000000 | 14.185727 | -7.362524 |
| C | 0.000000 | 2.835817 | 0.000000 |
| C | 0.000000 | -16.309120 | -3.678583 |
| C | -0.000000 | -17.756682 | 8.581023 |
| C | -0.000000 | 14.178437 | 0.000000 |
| C | 0.000000 | 4.966664 | -8.604636 |
| C | 0.000000 | 17.774870 | 13.482186 |
| C | 0.000000 | 13.498009 | 13.503742 |
| C | 0.000000 | 5.691623 | -19.664646 |
| C | -0.000000 | 18.442565 | -9.805297 |
| C | 0.000000 | 5.677459 | -9.833143 |
| C | 0.000000 | 4.979969 | -15.977612 |
| C | 0.000000 | 9.219552 | -6.143061 |
| C | 0.000000 | 7.102878 | -12.290030 |
| C | 0.000000 | -14.179121 | 2.454241 |
| C | 0.000000 | 7.093328 | -7.373597 |
| C | 0.000000 | -17.848314 | 20.805387 |
| C | 0.000000 | 4.979969 | 15.977612 |
| H | -0.000000 | 18.401849 | -21.745806 |
| C | -0.000000 | -4.973751 | 13.520264 |
| C | 0.000000 | -3.544200 | 3.687914 |
| C | 0.000000 | -17.744594 | 1.225761 |
| C | 0.000000 | 15.624815 | -12.266700 |
| C | -0.000000 | 13.471263 | -1.227387 |
| H | -0.000000 | 15.955167 | -21.799214 |
| C | -0.000000 | 9.926404 | 4.913725 |
| C | 0.000000 | 2.843820 | 17.205021 |
| C | 0.000000 | 7.808990 | -11.059999 |
| C | -0.000000 | 13.520477 | -20.849804 |
| C | -0.000000 | 13.520477 | 20.849804 |
| H | -0.000000 | -9.750533 | -21.819653 |
| C | -0.000000 | 16.309120 | -3.678583 |
| C | 0.000000 | 18.465605 | 14.701425 |
| C | 0.000000 | 11.405280 | -19.657733 |
| C | 0.000000 | 11.385324 | -17.196167 |
| C | 0.000000 | -7.089431 | -2.458133 |
| C | -0.000000 | -3.558445 | 18.438094 |
| C | 0.000000 | 11.373159 | -14.740743 |
| C | 0.000000 | 4.983432 | -18.437603 |
| C | 0.000000 | 13.498009 | -13.503742 |
| C | 0.000000 | 13.487601 | -11.047394 |
| C | 0.000000 | 11.362917 | -12.282365 |
| C | 0.000000 | 15.615898 | -9.813243 |
| C | 0.000000 | 0.710187 | 13.521558 |
| C | -0.000000 | 7.090650 | 4.915792 |
| C | -0.000000 | 0.709062 | 1.229299 |
| C | 0.000000 | -16.306900 | -1.226084 |
| C | 0.000000 | -18.428996 | -2.452446 |
| C | 0.000000 | 3.553458 | -13.520759 |
| C | 0.000000 | -9.924345 | -2.456974 |
| C | 0.000000 | 16.317312 | -8.584793 |
| C | 0.000000 | 17.817705 | -18.378432 |
| C | 0.000000 | 0.709452 | -3.688242 |
| C | 0.000000 | -15.609800 | 7.359722 |
| C | -0.000000 | 7.797177 | 1.228753 |
| C | -0.000000 | 9.924345 | 2.456974 |
| C | -0.000000 | 17.848314 | 20.805387 |
| C | -0.000000 | 13.472804 | 3.682037 |
| C | -0.000000 | 3.545357 | -6.146974 |
| C | -0.000000 | -17.792359 | 15.930714 |
| C | -0.000000 | 15.605486 | 4.906250 |
| C | -0.000000 | -2.853160 | 19.666041 |
| C | -0.000000 | 16.309120 | 3.678583 |
| C | -0.000000 | 7.090650 | -4.915792 |
| C | 0.000000 | -15.601487 | 0.000000 |
| C | 0.000000 | -1.417077 | 0.000000 |
| C | -0.000000 | -0.709452 | -3.688242 |
| H | 0.000000 | 9.750533 | -21.819653 |
| C | 0.000000 | 4.957697 | -20.868150 |
| C | 0.000000 | 12.059992 | -8.595383 |
| C | -0.000000 | 15.609800 | -7.359722 |
| C | -0.000000 | 9.923867 | 0.000000 |
| C | 0.000000 | 2.839221 | -9.834880 |
| C | 0.000000 | 18.451204 | -12.253364 |
| C | 0.000000 | 12.147384 | -20.855385 |
| C | 0.000000 | -1.418266 | 7.376345 |
| C | 0.000000 | 3.549834 | -11.063442 |
| C | 0.000000 | 12.066766 | -11.051706 |
| C | 0.000000 | -3.543967 | -1.229221 |
| C | 0.000000 | 17.792359 | -15.930714 |
| C | -0.000000 | -14.233432 | 17.183818 |
| C | -0.000000 | -16.381719 | 18.402669 |
| C | 0.000000 | 5.681803 | -12.291154 |
| C | -0.000000 | -7.800176 | 6.144436 |
| C | 0.000000 | 7.800176 | -6.144436 |
| C | 0.000000 | 9.934663 | 9.827826 |
| C | 0.000000 | 3.547544 | -8.605340 |
| C | -0.000000 | 15.609800 | 7.359722 |
| C | -0.000000 | 9.215891 | -1.228436 |
| C | 0.000000 | 16.352213 | -15.945415 |
| C | 0.000000 | 18.487033 | -17.148471 |
| C | 0.000000 | 5.674068 | 7.374734 |
| C | -0.000000 | 13.476122 | 6.136772 |
| C | -0.000000 | 15.699200 | 19.645696 |
| C | 0.000000 | 5.694858 | -17.203484 |
| C | 0.000000 | 7.803985 | -8.602205 |
| C | 0.000000 | 18.465605 | -14.701425 |
| C | -0.000000 | 18.528514 | -19.602183 |
| C | -0.000000 | 13.476122 | -6.136772 |
| C | 0.000000 | 9.223312 | -8.600342 |
| C | 0.000000 | 3.555115 | -15.978009 |
| C | 0.000000 | 5.672176 | -4.916632 |
| C | 0.000000 | 7.109052 | -14.748338 |
| C | 0.000000 | 3.558445 | -18.438094 |
| C | 0.000000 | 2.853160 | -19.666041 |
| C | 0.000000 | 14.191663 | -9.817630 |
| C | 0.000000 | 17.774870 | -13.482186 |
| C | 0.000000 | 9.247967 | -15.973651 |
| C | 0.000000 | -13.472804 | 3.682037 |
| C | -0.000000 | -9.951793 | 14.743757 |
| C | 0.000000 | 9.965353 | 17.198404 |
| C | 0.000000 | 9.951793 | -14.743757 |
| C | -0.000000 | -0.710187 | 13.521558 |
| H | 0.000000 | 14.039708 | -21.805373 |
| C | 0.000000 | 17.756682 | -8.581023 |
| C | 0.000000 | 13.480663 | -8.591599 |
| C | 0.000000 | 4.964572 | -6.146428 |
| C | -0.000000 | 5.670188 | 0.000000 |
| C | -0.000000 | 7.798075 | 3.686407 |
| C | -0.000000 | 14.181775 | 4.908350 |
| C | 0.000000 | 9.965353 | -17.198404 |
| C | -0.000000 | 2.836261 | -4.917553 |
| C | -0.000000 | -7.109052 | 14.748338 |
| C | -0.000000 | -13.487601 | 11.047394 |
| C | 0.000000 | -7.797177 | 1.228753 |
| C | -0.000000 | 18.437511 | -7.355767 |
| C | 0.000000 | -0.709535 | 8.606057 |
| C | 0.000000 | 7.113636 | -17.202713 |
| C | 0.000000 | -16.306900 | 1.226084 |
| C | 0.000000 | 7.864606 | -20.865092 |
| C | 0.000000 | 9.967576 | -19.659784 |
| C | -0.000000 | -9.236398 | 13.515439 |
| C | 0.000000 | 13.534231 | -18.423632 |
| C | 0.000000 | 15.657635 | -17.176050 |
| C | 0.000000 | 16.381719 | -18.402669 |
| C | -0.000000 | 16.452568 | 20.832257 |
| C | 0.000000 | 11.362917 | 12.282365 |
| C | -0.000000 | -5.687405 | 14.749262 |
| C | 0.000000 | 9.941637 | -12.285518 |
| C | 0.000000 | 15.637193 | -14.721119 |
| H | -0.000000 | -14.039708 | -21.805373 |
| C | 0.000000 | 5.687405 | -14.749262 |
| C | 0.000000 | 13.514997 | -15.962279 |
| C | -0.000000 | -0.709452 | 3.688242 |
| C | -0.000000 | 9.926404 | -4.913725 |
| C | -0.000000 | -18.451204 | 12.253364 |
| C | -0.000000 | 18.428996 | -2.452446 |
| C | 0.000000 | 5.687405 | 14.749262 |
| C | 0.000000 | 7.830702 | -18.435202 |
| C | 0.000000 | 14.233432 | -17.183818 |
| C | -0.000000 | -2.839221 | 9.834880 |
| C | 0.000000 | -9.215891 | 1.228436 |
| C | -0.000000 | -0.709608 | 6.147604 |
| C | 0.000000 | 11.354688 | -9.825020 |
| C | -0.000000 | 9.216981 | 3.685512 |
| C | -0.000000 | 15.602765 | 2.453051 |
| C | 0.000000 | 5.674068 | -7.374734 |
| C | 0.000000 | 9.256393 | -18.433737 |
| C | -0.000000 | 15.699200 | -19.645696 |
| C | -0.000000 | 7.088900 | 0.000000 |
| C | -0.000000 | -17.763222 | 11.032351 |
| C | -0.000000 | -9.228971 | 11.057952 |
| C | 0.000000 | -18.528514 | 19.602183 |
| C | 0.000000 | -3.545357 | 6.146974 |
| C | -0.000000 | -9.234430 | 20.863020 |
| C | -0.000000 | -2.835817 | 0.000000 |
| C | 0.000000 | -15.602765 | -2.453051 |
| C | 0.000000 | -5.670188 | 0.000000 |
| C | -0.000000 | 1.417077 | 0.000000 |
| C | 0.000000 | 1.421953 | 14.750964 |
| C | 0.000000 | -9.924345 | 2.456974 |
| C | 0.000000 | -9.926404 | 4.913725 |
| C | -0.000000 | -15.615898 | 9.813243 |
| C | 0.000000 | -14.178437 | 0.000000 |
| C | 0.000000 | -9.215891 | -1.228436 |
| H | 0.000000 | -19.534191 | 9.802901 |
| H | -0.000000 | -19.557088 | 14.694508 |
| H | 0.000000 | -19.529072 | 7.354734 |
| H | 0.000000 | -19.524726 | 4.902931 |
| H | -0.000000 | 11.638571 | -21.815984 |
| H | 0.000000 | 7.352460 | -21.823669 |
| C | -0.000000 | -4.983432 | 18.437603 |
| H | 0.000000 | 3.075176 | -21.826569 |
| H | 0.000000 | -18.401849 | 21.745806 |
| C | -0.000000 | -13.514997 | 15.962279 |
| C | 0.000000 | -13.472804 | -3.682037 |
| C | 0.000000 | -0.684377 | 20.869611 |
| C | -0.000000 | -17.774870 | 13.482186 |
| C | -0.000000 | 1.417356 | -2.459212 |
| C | 0.000000 | -9.216981 | -3.685512 |
| C | -0.000000 | -4.964572 | 6.146428 |
| C | 0.000000 | -2.836261 | 4.917553 |
| C | 0.000000 | -4.962239 | -1.229050 |
| H | 0.000000 | 5.472636 | -21.825202 |
| H | -0.000000 | -3.075176 | -21.826569 |
| H | -0.000000 | -5.472636 | -21.825202 |
| H | -0.000000 | -1.198663 | -21.826946 |
| H | 0.000000 | -11.638571 | -21.815984 |
| H | 0.000000 | -18.401849 | -21.745806 |
| C | -0.000000 | -1.418885 | 19.666267 |
| H | -0.000000 | -7.352460 | -21.823669 |
| H | -0.000000 | -5.472636 | 21.825202 |
| H | -0.000000 | -7.352460 | 21.823669 |
| C | -0.000000 | -12.076837 | -13.508156 |
| C | 0.000000 | 0.710175 | 11.064180 |
| C | -0.000000 | -18.451204 | -12.253364 |
| C | 0.000000 | -12.052575 | -3.683421 |
| C | -0.000000 | -0.710175 | 11.064180 |
| C | 0.000000 | -18.437511 | -7.355767 |
| C | 0.000000 | -2.836261 | -4.917553 |
| C | -0.000000 | 0.712344 | -15.978692 |
| C | -0.000000 | -3.588743 | -20.868841 |
| C | -0.000000 | -1.420424 | -12.293117 |
| C | 0.000000 | 0.710187 | -13.521558 |
| C | -0.000000 | -9.941637 | 12.285518 |
| C | 0.000000 | -15.605486 | 4.906250 |
| C | -0.000000 | -13.498009 | 13.503742 |
| C | -0.000000 | -5.672176 | -4.916632 |
| C | -0.000000 | -2.837654 | 7.376018 |
| C | -0.000000 | -14.191663 | -9.817630 |
| C | -0.000000 | -1.418885 | -19.666267 |
| C | -0.000000 | -16.335933 | -13.490553 |
| C | -0.000000 | -7.109052 | -14.748338 |
| C | -0.000000 | -3.549834 | -11.063442 |
| C | -0.000000 | -7.126761 | -19.663708 |
| C | -0.000000 | -4.957697 | -20.868150 |
| C | -0.000000 | -9.256393 | -18.433737 |
| C | 0.000000 | -7.090650 | 4.915792 |
| C | -0.000000 | -9.219552 | -6.143061 |
| C | -0.000000 | -4.973751 | -13.520264 |
| C | 0.000000 | -2.835924 | 2.459109 |
| C | -0.000000 | -1.418033 | -4.917804 |
| H | -0.000000 | -3.075176 | 21.826569 |
| C | 0.000000 | -3.545357 | -6.146974 |
| C | -0.000000 | -9.247967 | -15.973651 |
| C | -0.000000 | -18.465605 | -14.701425 |
| C | 0.000000 | 0.712386 | -18.438696 |
| C | -0.000000 | -7.102878 | -12.290030 |
| C | -0.000000 | -9.236398 | -13.515439 |
| C | -0.000000 | -4.970067 | -11.062744 |
| C | -0.000000 | -11.354688 | -9.825020 |
| C | -0.000000 | -1.421953 | 14.750964 |
| C | 0.000000 | -7.090650 | -4.915792 |
| H | 0.000000 | 1.198663 | -21.826946 |
| H | 0.000000 | 9.750533 | 21.819653 |
| C | -0.000000 | -7.822563 | 15.975010 |
| C | -0.000000 | -12.076837 | 13.508156 |
| C | -0.000000 | -4.964572 | -6.146428 |
| C | 0.000000 | -17.752626 | 6.129714 |
| C | -0.000000 | -11.349115 | -7.368186 |
| C | -0.000000 | -16.324203 | -11.037709 |
| C | 0.000000 | -9.926404 | -4.913725 |
| H | 0.000000 | 7.352460 | 21.823669 |
| C | 0.000000 | 1.418885 | -19.666267 |
| C | 0.000000 | 1.425364 | -17.205184 |
| C | 0.000000 | -0.684377 | -20.869611 |
| H | 0.000000 | -15.955167 | -21.799214 |
| C | 0.000000 | 1.421953 | -14.750964 |
| C | -0.000000 | -18.487033 | -17.148471 |
| C | -0.000000 | -13.514997 | -15.962279 |
| C | -0.000000 | -12.147384 | -20.855385 |
| H | 0.000000 | 5.472636 | 21.825202 |
| C | -0.000000 | -13.498009 | -13.503742 |
| H | 0.000000 | 3.075176 | 21.826569 |
| C | -0.000000 | -15.657635 | 17.176050 |
| H | -0.000000 | 11.638571 | 21.815984 |
| C | -0.000000 | -12.066766 | -11.051706 |
| H | -0.000000 | -19.542816 | 12.248693 |
| C | -0.000000 | -14.251678 | -19.648981 |
| C | 0.000000 | -17.848314 | -20.805387 |
| H | 0.000000 | -19.520722 | 2.450961 |
| C | -0.000000 | -9.929566 | -7.370508 |
| C | -0.000000 | -7.093328 | -7.373597 |
| H | -0.000000 | -19.578504 | 17.137284 |
| C | -0.000000 | -14.185727 | 7.362524 |
| C | 0.000000 | -17.748070 | 3.677756 |
| C | -0.000000 | -0.710175 | -11.064180 |
| C | -0.000000 | -16.317312 | -8.584793 |
| C | 0.000000 | 1.418033 | -4.917804 |
| C | 0.000000 | 1.420424 | -12.293117 |
| C | 0.000000 | -15.699200 | -19.645696 |
| C | -0.000000 | -2.839221 | -9.834880 |
| C | -0.000000 | -15.615898 | -9.813243 |
| C | -0.000000 | -16.352213 | -15.945415 |
| C | 0.000000 | -12.055296 | -6.139381 |
| C | -0.000000 | -14.200136 | -12.273501 |
| C | 0.000000 | -2.835924 | -2.459109 |
| C | -0.000000 | -14.185727 | -7.362524 |
| C | 0.000000 | -18.428996 | 2.452446 |
| H | 0.000000 | -19.619515 | 19.579055 |
| C | -0.000000 | -0.709608 | -6.147604 |
| C | -0.000000 | -7.102878 | 12.290030 |
| C | -0.000000 | -3.547544 | 8.605340 |
| C | 0.000000 | -12.055296 | 6.139381 |
| C | -0.000000 | -5.681803 | -12.291154 |
| H | 0.000000 | -19.520722 | -2.450961 |
| H | 0.000000 | 14.039708 | 21.805373 |
| C | -0.000000 | -1.421953 | -14.750964 |
| C | 0.000000 | -0.709535 | -8.606057 |
| C | -0.000000 | -13.487601 | -11.047394 |
| C | -0.000000 | -7.864606 | -20.865092 |
| H | 0.000000 | -19.519275 | 0.000000 |
| H | -0.000000 | 18.401849 | 21.745806 |
| H | -0.000000 | 15.955167 | 21.799214 |
| C | -0.000000 | 1.418266 | -7.376345 |
| C | -0.000000 | -9.967576 | -19.659784 |
| C | -0.000000 | -9.965353 | -17.198404 |
| H | 0.000000 | 1.198663 | 21.826946 |
| C | -0.000000 | -17.817705 | 18.378432 |
| C | -0.000000 | -9.951793 | -14.743757 |
| C | -0.000000 | -16.381719 | -18.402669 |
| C | -0.000000 | -7.816273 | -13.517227 |
| C | -0.000000 | -7.808990 | -11.059999 |
| C | -0.000000 | -9.941637 | -12.285518 |
| C | -0.000000 | -5.677459 | -9.833143 |
| C | -0.000000 | -15.637193 | 14.721119 |
| C | -0.000000 | -12.059992 | 8.595383 |
| C | -0.000000 | -16.335933 | 13.490553 |
| C | -0.000000 | 1.419276 | -9.835170 |
| C | 0.000000 | -9.923867 | 0.000000 |
| C | -0.000000 | -17.774870 | -13.482186 |
| C | -0.000000 | -11.349115 | 7.368186 |
| C | -0.000000 | -4.966664 | -8.604636 |
| C | -0.000000 | -3.558445 | -18.438094 |
| C | 0.000000 | -18.427509 | 0.000000 |
| C | 0.000000 | 1.425364 | 17.205184 |
| C | -0.000000 | 0.684377 | -20.869611 |
| C | 0.000000 | 1.418885 | 19.666267 |
| C | 0.000000 | -18.442565 | 9.805297 |
| C | -0.000000 | 0.684377 | 20.869611 |
| C | 0.000000 | -17.752626 | -6.129714 |
| C | 0.000000 | -7.088900 | 0.000000 |
| C | -0.000000 | -0.712386 | 18.438696 |
| C | -0.000000 | -3.553458 | 13.520759 |
| C | -0.000000 | -18.465605 | 14.701425 |
| C | 0.000000 | -14.181775 | -4.908350 |
| C | 0.000000 | -12.052575 | 3.683421 |
| C | -0.000000 | -7.816273 | 13.517227 |
| C | -0.000000 | -16.352213 | 15.945415 |
| C | -0.000000 | -0.710187 | -13.521558 |
| C | 0.000000 | -16.452568 | -20.832257 |
| C | -0.000000 | -9.223312 | -8.600342 |
| C | -0.000000 | -5.674068 | -7.374734 |
| C | -0.000000 | -0.712386 | -18.438696 |
| C | 0.000000 | -18.442565 | -9.805297 |
| C | -0.000000 | -2.841483 | -12.292859 |
| C | -0.000000 | -9.234430 | -20.863020 |
| C | 0.000000 | -0.712344 | -15.978692 |
| C | -0.000000 | -17.763222 | -11.032351 |
| C | -0.000000 | -9.228971 | -11.057952 |
| C | -0.000000 | -1.420424 | 12.293117 |
| C | -0.000000 | -3.555115 | -15.978009 |
| C | 0.000000 | -7.797177 | -1.228753 |
| C | 0.000000 | -1.417356 | -2.459212 |
| C | -0.000000 | -15.624815 | -12.266700 |
| C | -0.000000 | -4.957697 | 20.868150 |
| C | 0.000000 | -13.476122 | -6.136772 |
| C | -0.000000 | -2.843820 | 17.205021 |
| C | -0.000000 | -17.756682 | -8.581023 |
| C | 0.000000 | 0.709608 | 6.147604 |
| C | 0.000000 | -3.543967 | 1.229221 |
| C | -0.000000 | -4.979969 | -15.977612 |
| C | -0.000000 | -2.843820 | -17.205021 |
| C | 0.000000 | -1.419276 | 9.835170 |
| C | 0.000000 | 0.710175 | -11.064180 |
| C | -0.000000 | 0.709535 | 8.606057 |
| C | -0.000000 | -15.657635 | -17.176050 |
| C | -0.000000 | -13.480663 | -8.591599 |
| C | -0.000000 | -2.843636 | -14.750759 |
| C | -0.000000 | -2.853160 | -19.666041 |
| C | -0.000000 | -7.800176 | -6.144436 |
| C | -0.000000 | -12.059992 | -8.595383 |
| C | -0.000000 | -17.792359 | -15.930714 |
| C | 0.000000 | -15.605486 | -4.906250 |
| C | -0.000000 | -14.213512 | -14.729683 |
| C | -0.000000 | -17.817705 | -18.378432 |
| C | 0.000000 | -18.528514 | -19.602183 |
| C | -0.000000 | -7.097231 | -9.831983 |
| C | -0.000000 | -3.553458 | -13.520759 |
| C | -0.000000 | -12.088624 | -15.966573 |
| C | 0.000000 | -5.670654 | 2.458515 |
| C | 0.000000 | -11.345583 | 4.912081 |
| C | -0.000000 | -7.830702 | 18.435202 |
| C | -0.000000 | -11.373159 | -14.740743 |
| C | -0.000000 | -9.967576 | 19.659784 |
| C | -0.000000 | -12.147384 | 20.855385 |
| C | -0.000000 | -3.547544 | -8.605340 |
| C | -0.000000 | -7.803985 | -8.602205 |
| C | 0.000000 | -16.312810 | -6.131757 |
| C | 0.000000 | -1.419276 | -9.835170 |
| C | -0.000000 | -5.694858 | 17.203484 |
| H | 0.000000 | -11.638571 | 21.815984 |
| C | -0.000000 | -11.385324 | -17.196167 |
| C | 0.000000 | -18.433123 | -4.904410 |
| C | -0.000000 | -18.487033 | 17.148471 |
| C | 0.000000 | 0.709608 | -6.147604 |
| C | -0.000000 | -14.200136 | 12.273501 |
| C | -0.000000 | -2.837654 | -7.376018 |
| C | -0.000000 | -7.864606 | 20.865092 |
| C | -0.000000 | -14.233432 | -17.183818 |
| C | -0.000000 | 0.712344 | 15.978692 |
| C | 0.000000 | -13.520477 | -20.849804 |
| C | -0.000000 | -11.405280 | -19.657733 |
| C | 0.000000 | -4.963060 | -3.687497 |
| C | -0.000000 | -7.830702 | -18.435202 |
| C | -0.000000 | -5.694858 | -17.203484 |
| C | -0.000000 | -4.983432 | -18.437603 |
| C | -0.000000 | -1.425364 | -17.205184 |
| C | 0.000000 | -1.417356 | 2.459212 |
| C | -0.000000 | -2.843636 | 14.750759 |
| C | -0.000000 | -11.362917 | -12.282365 |
| C | -0.000000 | -5.687405 | -14.749262 |
| C | -0.000000 | -16.317312 | 8.584793 |
| C | -0.000000 | -15.637193 | -14.721119 |
| C | -0.000000 | -7.822563 | -15.975010 |
| C | -0.000000 | 1.419276 | 9.835170 |
| C | 0.000000 | -11.345583 | -4.912081 |
| C | 0.000000 | -14.181775 | 4.908350 |
| C | -0.000000 | 0.709535 | -8.606057 |
| C | -0.000000 | -7.093328 | 7.373597 |
| C | -0.000000 | -13.534231 | -18.423632 |
| C | -0.000000 | -7.113636 | -17.202713 |
| C | 0.000000 | -15.602765 | 2.453051 |
| C | 0.000000 | -13.471263 | 1.227387 |
| C | 0.000000 | -11.343783 | 2.456152 |
| C | -0.000000 | -9.934663 | -9.827826 |
| C | 0.000000 | -1.418266 | -7.376345 |
| C | -0.000000 | -3.549834 | 11.063442 |
| C | 0.000000 | -15.609800 | -7.359722 |
| C | -0.000000 | -12.106764 | -18.427732 |
| C | -0.000000 | -5.691623 | -19.664646 |
| C | 0.000000 | -7.089431 | 2.458133 |
| C | -0.000000 | -3.588743 | 20.868841 |
| H | -0.000000 | -19.542816 | -12.248693 |
| H | 0.000000 | -19.529072 | -7.354734 |
| H | -0.000000 | -19.557088 | -14.694508 |
| H | -0.000000 | -19.578504 | -17.137284 |
| H | 0.000000 | -19.534191 | -9.802901 |
| H | 0.000000 | -19.619515 | -19.579055 |
| H | 0.000000 | -19.524726 | -4.902931 |
| C | 0.000000 | -7.798075 | 3.686407 |
| C | 0.000000 | -4.962239 | 1.229050 |
| C | 0.000000 | -9.216981 | 3.685512 |
| C | -0.000000 | -5.672176 | 4.916632 |
| C | 0.000000 | 0.712386 | 18.438696 |
| C | -0.000000 | -9.247967 | 15.973651 |
| C | -0.000000 | -4.966664 | 8.604636 |
| H | -0.000000 | -14.039708 | 21.805373 |
| C | 0.000000 | -4.963060 | 3.687497 |
| C | -0.000000 | -1.418033 | 4.917804 |
| C | 0.000000 | -11.342927 | 0.000000 |
| C | -0.000000 | -2.841483 | 12.292859 |
| C | -0.000000 | -11.354688 | 9.825020 |
| C | 0.000000 | 9.223312 | 8.600342 |
| C | -0.000000 | -1.425364 | 17.205184 |
| C | 0.000000 | 2.839221 | 9.834880 |
| C | -0.000000 | 0.709062 | -1.229299 |
| C | -0.000000 | -3.555115 | 15.978009 |
| C | 0.000000 | 2.843636 | 14.750759 |
| C | 0.000000 | 18.487033 | 17.148471 |
| C | -0.000000 | -9.219552 | 6.143061 |
| C | -0.000000 | 17.744594 | 1.225761 |
| C | 0.000000 | -18.437511 | 7.355767 |
| C | 0.000000 | 0.709452 | 3.688242 |
| C | 0.000000 | 13.534231 | 18.423632 |
| C | 0.000000 | 11.405280 | 19.657733 |
| C | 0.000000 | 9.234430 | 20.863020 |
| C | 0.000000 | 15.657635 | 17.176050 |
| C | -0.000000 | -15.624815 | 12.266700 |
| C | 0.000000 | 7.102878 | 12.290030 |
| C | -0.000000 | -7.097231 | 9.831983 |
| C | 0.000000 | 4.966664 | 8.604636 |
| C | 0.000000 | 14.185727 | 7.362524 |
| C | 0.000000 | 17.763222 | 11.032351 |
| C | -0.000000 | 14.179121 | 2.454241 |
| C | -0.000000 | 16.306900 | 1.226084 |
| C | -0.000000 | 12.052575 | 3.683421 |
| C | -0.000000 | -9.223312 | 8.600342 |
| C | 0.000000 | 12.088624 | 15.966573 |
| C | 0.000000 | 16.317312 | 8.584793 |
| C | 0.000000 | -16.312810 | 6.131757 |
| C | -0.000000 | -4.970067 | 11.062744 |
| C | -0.000000 | -11.362917 | 12.282365 |
| C | 0.000000 | 17.792359 | 15.930714 |
| C | -0.000000 | 12.055296 | 6.139381 |
| C | 0.000000 | 2.837654 | 7.376018 |
| C | -0.000000 | -9.256393 | 18.433737 |
| C | 0.000000 | 14.191663 | 9.817630 |
| C | 0.000000 | 12.059992 | 8.595383 |
| C | 0.000000 | 16.324203 | 11.037709 |
| C | 0.000000 | 9.941637 | 12.285518 |
| C | 0.000000 | 12.106764 | 18.427732 |
| C | 0.000000 | 14.233432 | 17.183818 |
| C | -0.000000 | 7.089431 | -2.458133 |
| C | -0.000000 | 17.748070 | -3.677756 |
| C | 0.000000 | 9.967576 | 19.659784 |
| C | 0.000000 | 7.864606 | 20.865092 |
| C | 0.000000 | 16.352213 | 15.945415 |
| C | -0.000000 | -12.088624 | 15.966573 |
| C | 0.000000 | 9.951793 | 14.743757 |
| C | 0.000000 | 4.970067 | 11.062744 |
| C | 0.000000 | 11.385324 | 17.196167 |
| C | -0.000000 | 13.472804 | -3.682037 |
| C | -0.000000 | -7.113636 | 17.202713 |
| C | 0.000000 | -14.179121 | -2.454241 |
| C | 0.000000 | -3.544200 | -3.687914 |
| C | -0.000000 | 15.602765 | -2.453051 |
| C | -0.000000 | -11.405280 | 19.657733 |
| C | -0.000000 | 2.836261 | 4.917553 |
| C | 0.000000 | 7.800176 | 6.144436 |
| C | -0.000000 | 9.215891 | 1.228436 |
| C | 0.000000 | -13.520477 | 20.849804 |
| C | 0.000000 | 7.803985 | 8.602205 |
| C | -0.000000 | 7.797177 | -1.228753 |
| C | -0.000000 | -14.191663 | 9.817630 |
| C | -0.000000 | 9.924345 | -2.456974 |
| C | 0.000000 | 9.228971 | 11.057952 |
| C | -0.000000 | 4.963060 | -3.687497 |
| C | -0.000000 | 7.089431 | 2.458133 |
| C | -0.000000 | 3.543967 | 1.229221 |
| C | -0.000000 | -4.979969 | 15.977612 |
| C | 0.000000 | 11.373159 | 14.740743 |
| C | 0.000000 | 14.213512 | 14.729683 |
| C | -0.000000 | 18.427509 | 0.000000 |
| C | -0.000000 | -12.106764 | 18.427732 |
| H | -0.000000 | -1.198663 | 21.826946 |
| C | -0.000000 | -11.373159 | 14.740743 |
| C | 0.000000 | 4.973751 | 13.520264 |
| C | -0.000000 | -16.324203 | 11.037709 |
| C | -0.000000 | -9.965353 | 17.198404 |
| C | -0.000000 | 5.670654 | 2.458515 |
| C | 0.000000 | 18.451204 | 12.253364 |
| C | 0.000000 | 5.681803 | 12.291154 |
| C | 0.000000 | 4.964572 | 6.146428 |
| C | 0.000000 | 9.247967 | 15.973651 |
| C | 0.000000 | 7.097231 | 9.831983 |
| C | 0.000000 | 9.256393 | 18.433737 |
| C | 0.000000 | 7.109052 | 14.748338 |
| C | 0.000000 | 7.126761 | 19.663708 |
| C | -0.000000 | 3.544200 | -3.687914 |
| C | 0.000000 | -7.798075 | -3.686407 |
| C | -0.000000 | -14.213512 | 14.729683 |
| C | 0.000000 | 14.251678 | 19.648981 |
| C | 0.000000 | 4.957697 | 20.868150 |
| C | 0.000000 | 15.615898 | 9.813243 |
| C | -0.000000 | 14.179121 | -2.454241 |
| C | -0.000000 | 4.962239 | -1.229050 |
| C | -0.000000 | 1.417356 | 2.459212 |
| C | 0.000000 | 1.418033 | 4.917804 |
| C | 0.000000 | 7.808990 | 11.059999 |
| C | -0.000000 | 13.471263 | 1.227387 |
| C | -0.000000 | 5.670654 | -2.458515 |
| C | -0.000000 | 15.601487 | 0.000000 |
| C | 0.000000 | -0.709062 | 1.229299 |
| C | 0.000000 | -5.670654 | -2.458515 |
| C | -0.000000 | 11.343783 | 2.456152 |
| C | -0.000000 | 11.345583 | 4.912081 |
| C | -0.000000 | 12.051041 | -1.227805 |
| C | -0.000000 | 1.418266 | 7.376345 |
| C | 0.000000 | 11.349115 | 7.368186 |
| C | -0.000000 | 4.963060 | 3.687497 |
| C | 0.000000 | 13.480663 | 8.591599 |
| C | 0.000000 | 13.487601 | 11.047394 |
| C | 0.000000 | 11.354688 | 9.825020 |
| C | 0.000000 | 15.624815 | 12.266700 |
| C | 0.000000 | 7.830702 | 18.435202 |
| C | -0.000000 | 3.543967 | -1.229221 |
| C | 0.000000 | 5.691623 | 19.664646 |
| C | 0.000000 | -18.433123 | 4.904410 |
| C | -0.000000 | -14.251678 | 19.648981 |
| C | 0.000000 | 3.547544 | 8.605340 |
| C | 0.000000 | 3.588743 | 20.868841 |
| C | 0.000000 | 16.335933 | 13.490553 |
| C | -0.000000 | 17.748070 | 3.677756 |
| C | 0.000000 | -17.748070 | -3.677756 |
| C | 0.000000 | 17.817705 | 18.378432 |
| C | 0.000000 | -13.476122 | 6.136772 |
| C | -0.000000 | 2.835924 | -2.459109 |
| C | -0.000000 | 11.343783 | -2.456152 |
| C | 0.000000 | -12.051041 | 1.227805 |
| C | 0.000000 | 3.555115 | 15.978009 |
| C | -0.000000 | 18.528514 | 19.602183 |
| C | 0.000000 | -0.709062 | -1.229299 |
| C | 0.000000 | -0.712344 | 15.978692 |
| C | -0.000000 | 17.744594 | -1.225761 |
| C | 0.000000 | 7.113636 | 17.202713 |
| C | 0.000000 | 4.983432 | 18.437603 |
| H | -0.000000 | -9.750533 | 21.819653 |
| C | -0.000000 | -7.126761 | 19.663708 |
| C | -0.000000 | -13.480663 | 8.591599 |
| C | -0.000000 | 4.962239 | 1.229050 |
| C | 0.000000 | 12.076837 | 13.508156 |
| C | 0.000000 | 15.637193 | 14.721119 |
| C | 0.000000 | -13.471263 | -1.227387 |
| C | 0.000000 | 2.841483 | 12.292859 |
| C | -0.000000 | 18.442565 | 9.805297 |
| C | -0.000000 | 12.051041 | 1.227805 |
| H | 0.000000 | -15.955167 | 21.799214 |
| C | 0.000000 | 3.549834 | 11.063442 |
| C | 0.000000 | 12.066766 | 11.051706 |
| C | 0.000000 | 2.853160 | 19.666041 |
| C | -0.000000 | 17.752626 | 6.129714 |
| C | 0.000000 | 12.147384 | 20.855385 |
| C | 0.000000 | -16.452568 | 20.832257 |
| C | 0.000000 | 5.677459 | 9.833143 |
| C | 0.000000 | 16.381719 | 18.402669 |
| C | 0.000000 | 7.822563 | 15.975010 |
| C | -0.000000 | 7.798075 | -3.686407 |
| C | 0.000000 | 3.553458 | 13.520759 |
| C | 0.000000 | -11.343783 | -2.456152 |
| C | -0.000000 | 12.052575 | -3.683421 |
| C | -0.000000 | 16.312810 | 6.131757 |
| C | -0.000000 | 18.433123 | 4.904410 |
| C | -0.000000 | 16.306900 | -1.226084 |
| H | -0.000000 | 19.524726 | -4.902931 |
| H | -0.000000 | 19.529072 | 7.354734 |
| H | -0.000000 | 19.520722 | 2.450961 |
| H | -0.000000 | 19.534191 | -9.802901 |
| H | 0.000000 | 19.557088 | 14.694508 |
| H | 0.000000 | 19.542816 | -12.248693 |
| H | 0.000000 | 19.578504 | -17.137284 |
| H | 0.000000 | 19.557088 | -14.694508 |
| H | -0.000000 | 19.619515 | -19.579055 |
| H | -0.000000 | 19.529072 | -7.354734 |
| H | -0.000000 | 19.520722 | -2.450961 |
| H | 0.000000 | 19.578504 | 17.137284 |
| H | -0.000000 | 19.519275 | 0.000000 |
| H | 0.000000 | 19.542816 | 12.248693 |
| H | -0.000000 | 19.619515 | 19.579055 |
| H | -0.000000 | 19.534191 | 9.802901 |
| H | -0.000000 | 19.524726 | 4.902931 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -6652.755495 | eV |
| Kinetic Energy | 5131.609245 | eV |
| Coulomb (Steric+OrbInt) Energy | 1434.203540 | eV |
| XC Energy | -5786.565079 | eV |
| Dispersion Energy | -88.506363 | eV |
| Total Bonding Energy | -5962.014152 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000135981 |
| Orthogonalized Fragments: | 0.00329028725673 |
| SCF: | 0.00852924723820 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00000000 | 0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -908.08109348 | 0.00000000 | 0.00000000 | 501.43529508 | 0.00000000 | 406.64579840 |
Timing
| Factor | |
|---|---|
| Cpu | 235558.40148000 |
| System | 6911.62394900 |
| Elapsed | 259390.37120700 |
Input file
Report data
This HTML file
