Gaussian 09 GINC-G11 AMY Title Card Required AM64L-G09RevD.01 RB3LYP 6-31+G(d,p) FOpt # opt freq b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj /opt/g09/g09 Output=Pinto_1984_12_high_d3bj_et_up.log -10.19936 -10.19653 -10.19046 -10.19001 -10.18760 -10.18655 -10.18590 -10.18512 -10.18427 -10.18204 -10.18023 -10.17946 -10.17875 -10.17817 -10.17801 -10.17735 -10.17691 -10.17316 -10.17211 -10.17134 -0.87061 -0.84477 -0.80319 -0.79609 -0.77634 -0.75066 -0.74480 -0.71520 -0.68809 -0.67919 -0.67674 -0.67216 -0.63036 -0.62254 -0.59413 -0.58317 -0.55065 -0.53768 -0.51603 -0.49005 -0.48703 -0.46847 -0.45518 -0.45439 -0.44559 -0.43576 -0.42946 -0.42091 -0.41935 -0.41538 -0.41277 -0.40639 -0.39489 -0.39228 -0.38773 -0.38658 -0.37972 -0.37387 -0.37154 -0.36475 -0.35711 -0.35205 -0.34795 -0.34151 -0.33854 -0.33092 -0.32922 -0.32297 -0.31984 -0.31608 -0.30444 -0.28376 -0.27880 -0.23117 -0.22650 -0.00816 -0.00291 0.00047 0.00615 0.00866 0.01445 0.02110 0.02266 0.02835 0.03131 0.03751 0.04144 0.04305 0.04688 0.05210 0.06057 0.06144 0.06490 0.06923 0.07246 0.07557 0.07775 0.08218 0.08762 0.09062 0.09176 0.09560 0.09816 0.10362 0.10574 0.10679 0.11178 0.11731 0.11943 0.12122 0.12884 0.13210 0.13666 0.14128 0.14613 0.14902 0.15094 0.15558 0.15732 0.15853 0.16118 0.16540 0.16887 0.17362 0.17543 0.17814 0.18304 0.18530 0.18632 0.19206 0.19241 0.19722 0.19866 0.20175 0.20367 0.20575 0.20760 0.21097 0.21573 0.21967 0.22073 0.22383 0.22654 0.22783 0.23089 0.23524 0.23752 0.23934 0.24004 0.24283 0.24794 0.25254 0.25513 0.25609 0.25934 0.26204 0.26665 0.27099 0.27598 0.27953 0.28130 0.28284 0.28718 0.28989 0.29200 0.29625 0.29748 0.30145 0.30728 0.30764 0.31305 0.31542 0.32295 0.32822 0.33215 0.33468 0.34167 0.34367 0.34514 0.35166 0.35691 0.35961 0.36509 0.36748 0.36914 0.37877 0.38329 0.38648 0.39454 0.39701 0.40781 0.41890 0.42177 0.42775 0.43420 0.43912 0.45114 0.45800 0.46653 0.47516 0.49102 0.50058 0.53205 0.55736 0.58225 0.61139 0.64337 0.65706 0.66223 0.67009 0.67738 0.68370 0.68974 0.69250 0.70337 0.70577 0.70940 0.72113 0.72712 0.73057 0.73381 0.73694 0.74442 0.74988 0.76165 0.76230 0.77175 0.77536 0.78160 0.78488 0.78756 0.79824 0.80894 0.81120 0.82008 0.82243 0.82450 0.83383 0.83987 0.84593 0.85249 0.86011 0.86622 0.87064 0.88023 0.88361 0.88552 0.90015 0.91127 0.92097 0.93019 0.93544 0.94325 0.95316 0.96470 0.96831 0.97674 0.99430 1.00838 1.01376 1.01616 1.02461 1.02799 1.03796 1.03927 1.04625 1.05347 1.05613 1.06387 1.06753 1.08465 1.09708 1.11095 1.11558 1.12858 1.13364 1.13687 1.14813 1.15008 1.15816 1.16126 1.16849 1.17247 1.18358 1.19248 1.19672 1.20184 1.20233 1.20886 1.21212 1.22335 1.22349 1.23226 1.24086 1.24693 1.25982 1.27800 1.28368 1.30928 1.31594 1.32495 1.33409 1.34966 1.35570 1.36811 1.37536 1.40591 1.41317 1.43133 1.45850 1.47561 1.49730 1.52507 1.53475 1.54557 1.55119 1.57623 1.59670 1.61266 1.61839 1.62989 1.64964 1.67351 1.70395 1.72663 1.72807 1.74068 1.74095 1.76083 1.76453 1.77401 1.79525 1.79784 1.80331 1.82060 1.83127 1.84166 1.84854 1.85186 1.86408 1.87664 1.88980 1.89567 1.90964 1.91428 1.91938 1.92174 1.93582 1.93930 1.94479 1.95374 1.96840 1.97106 1.98338 1.98752 1.99958 2.00555 2.01038 2.02633 2.04042 2.04737 2.05436 2.05701 2.06310 2.06999 2.08113 2.08467 2.08916 2.11126 2.11456 2.12175 2.12719 2.13133 2.13928 2.15095 2.16129 2.16365 2.16881 2.17688 2.17813 2.18262 2.18917 2.19459 2.19682 2.20188 2.21489 2.22160 2.23447 2.23913 2.24479 2.25206 2.26083 2.26809 2.28837 2.29239 2.30608 2.31385 2.32475 2.33488 2.34484 2.34793 2.36899 2.37847 2.39005 2.40726 2.42092 2.42266 2.43558 2.44092 2.45739 2.46473 2.46998 2.49005 2.50447 2.51195 2.52288 2.54127 2.55305 2.56150 2.57096 2.57682 2.59229 2.60743 2.61006 2.62541 2.64011 2.65371 2.65692 2.66328 2.67779 2.68332 2.68703 2.68940 2.70697 2.71286 2.71867 2.73218 2.74322 2.75243 2.76236 2.76339 2.77182 2.78083 2.78649 2.80047 2.81384 2.81720 2.83345 2.84138 2.85243 2.85862 2.86215 2.87314 2.87806 2.88157 2.89176 2.89477 2.90663 2.90998 2.91504 2.92223 2.93101 2.93948 2.95061 2.96436 2.96792 2.98323 3.00836 3.02830 3.06461 3.09901 3.11799 3.13754 3.14668 3.25684 3.27584 3.28649 3.29854 3.30207 3.30880 3.32999 3.35818 3.36203 3.36604 3.36820 3.38982 3.41139 3.41571 3.44674 3.45679 3.46624 3.48328 3.49049 3.49641 3.51000 3.51490 3.52318 3.53067 3.53983 3.55224 3.55464 3.57015 3.60060 3.61469 3.62778 3.74837 4.32211 4.37159 4.39951 4.43903 4.45346 4.47653 4.50169 4.51368 4.54870 4.56719 4.61164 4.64817 4.70209 4.72678 4.74515 4.77792 4.82475 4.86532 4.92716 4.95713 1-A. 0.0034 0.5112 -0.0725 0.5163 -123.6951 -124.6953 -130.1356 -1.3942 0.9640 -0.4926 2.4802 1.4801 -3.9603 -1.3942 0.9640 -0.4926 -23.0212 -6.0784 -2.0789 -6.4284 -2.8473 -5.4011 3.0982 3.7240 1.6758 1.1833 -6310.0777 -1884.6147 -698.7035 2.6234 20.4923 6.1384 -3.8804 2.6676 1.7674 -1378.3398 -1207.9839 -446.9184 -1.0454 3.3391 -14.1935 PT31028.900S 2019-11-20T12:12:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H C H H H H 0.264494 -0.193961 -0.443656 -0.104267 -0.378247 -0.220592 0.531526 -0.040140 -0.384324 -0.471030 -0.545587 -0.379578 -0.538460 -0.264539 0.077270 -0.395646 0.600077 -0.124900 -0.600482 0.134284 0.137718 0.132805 0.152009 0.126292 0.127472 0.136320 0.127100 0.140468 0.155403 0.139977 0.141667 0.145479 0.133846 0.141950 0.146584 0.145451 0.132001 0.143618 0.153576 0.101964 0.112559 0.134430 0.145301 0.155158 0.132879 -0.549615 0.143502 0.141709 0.140026 0.160112 0.00000 -10.20128 -10.19826 -10.19208 -10.19081 -10.18919 -10.18784 -10.18679 -10.18567 -10.18510 -10.18247 -10.17972 -10.17961 -10.17937 -10.17878 -10.17859 -10.17805 -10.17751 -10.17364 -10.17276 -10.17211 -0.86850 -0.84277 -0.80151 -0.79484 -0.77527 -0.75010 -0.74357 -0.71503 -0.68728 -0.67903 -0.67647 -0.67158 -0.63148 -0.62036 -0.59353 -0.58283 -0.55062 -0.53765 -0.51516 -0.48848 -0.48643 -0.46790 -0.45386 -0.45325 -0.44502 -0.43544 -0.42866 -0.42171 -0.41841 -0.41547 -0.41424 -0.40554 -0.39446 -0.39115 -0.38784 -0.38693 -0.37929 -0.37350 -0.37086 -0.36414 -0.35692 -0.35378 -0.34361 -0.34115 -0.33856 -0.33076 -0.32903 -0.32292 -0.32017 -0.31592 -0.30416 -0.28341 -0.27850 -0.23105 -0.22676 -0.00891 -0.00235 0.00020 0.00652 0.00822 0.01450 0.02114 0.02247 0.02810 0.03156 0.03790 0.04099 0.04326 0.04663 0.05239 0.06002 0.06090 0.06424 0.06823 0.07215 0.07606 0.07826 0.08148 0.08759 0.09005 0.09218 0.09467 0.09786 0.10374 0.10560 0.10900 0.11206 0.11625 0.11819 0.12127 0.12877 0.13343 0.13631 0.13996 0.14333 0.14977 0.15117 0.15432 0.15592 0.15863 0.16121 0.16538 0.16922 0.17056 0.17476 0.17945 0.18262 0.18682 0.18720 0.19100 0.19246 0.19578 0.19718 0.20132 0.20397 0.20594 0.20958 0.21069 0.21677 0.21807 0.22144 0.22304 0.22499 0.22752 0.22995 0.23420 0.23656 0.23900 0.24059 0.24276 0.24900 0.25199 0.25349 0.25822 0.25926 0.26327 0.26594 0.27426 0.27596 0.27688 0.28225 0.28435 0.28545 0.28818 0.29106 0.29284 0.29601 0.29982 0.30507 0.30680 0.31397 0.31933 0.32257 0.32665 0.33084 0.33464 0.33768 0.34303 0.34493 0.35057 0.35434 0.35942 0.36504 0.36599 0.37234 0.37910 0.38085 0.38614 0.39279 0.39943 0.41076 0.41697 0.42289 0.42658 0.43133 0.43692 0.44772 0.45925 0.46617 0.47438 0.48816 0.49348 0.52781 0.55505 0.58536 0.60961 0.63877 0.65797 0.66007 0.66738 0.67484 0.68433 0.68562 0.69552 0.70365 0.70565 0.71282 0.72107 0.72506 0.72984 0.73519 0.73851 0.74531 0.74826 0.75853 0.76352 0.76895 0.77280 0.78010 0.78403 0.78775 0.79430 0.80563 0.81154 0.81881 0.82103 0.82968 0.83304 0.83754 0.84626 0.85297 0.86036 0.86482 0.87220 0.87737 0.87909 0.89627 0.89996 0.91237 0.91904 0.93060 0.93940 0.94141 0.95607 0.96420 0.97285 0.97476 0.99091 1.00695 1.01127 1.01822 1.02464 1.02874 1.03705 1.04028 1.04344 1.05173 1.05511 1.06471 1.06651 1.08367 1.09759 1.10728 1.11479 1.12441 1.13396 1.13841 1.14487 1.14978 1.15626 1.15874 1.16576 1.17652 1.18132 1.19371 1.19605 1.20202 1.20463 1.20688 1.21074 1.22188 1.22323 1.23529 1.24144 1.24522 1.25532 1.27833 1.28034 1.31097 1.31370 1.33061 1.33219 1.34753 1.35236 1.35811 1.37698 1.40667 1.40840 1.42927 1.45624 1.47447 1.49502 1.52324 1.53677 1.54629 1.55113 1.57394 1.58366 1.60523 1.61507 1.62618 1.64756 1.66780 1.69778 1.72079 1.72521 1.73586 1.73932 1.75651 1.76491 1.77649 1.79118 1.79427 1.80536 1.81170 1.82236 1.83712 1.84335 1.84555 1.85977 1.87250 1.88392 1.88919 1.90485 1.91002 1.91635 1.92040 1.93020 1.93389 1.94228 1.95322 1.96519 1.96609 1.98107 1.98646 2.00161 2.00369 2.01464 2.02464 2.03812 2.04701 2.05233 2.06234 2.06475 2.06848 2.07928 2.08170 2.08282 2.10560 2.10918 2.12270 2.12988 2.13056 2.13771 2.14967 2.16086 2.16384 2.16663 2.17331 2.18106 2.18282 2.18616 2.19104 2.19470 2.19824 2.21140 2.22065 2.23285 2.23834 2.24420 2.24737 2.25790 2.26378 2.28047 2.29210 2.30184 2.31399 2.32474 2.33216 2.33788 2.34343 2.36586 2.37059 2.39361 2.40483 2.41239 2.42104 2.43581 2.44581 2.45723 2.45943 2.47027 2.48918 2.50038 2.50961 2.52057 2.53980 2.54948 2.56043 2.56874 2.57446 2.58422 2.60578 2.61321 2.62697 2.63665 2.65328 2.65519 2.65867 2.67410 2.68179 2.68652 2.68813 2.70354 2.70866 2.71724 2.73169 2.74842 2.75186 2.76078 2.76556 2.77087 2.77682 2.78549 2.79559 2.80750 2.81550 2.82711 2.84148 2.85104 2.85571 2.86013 2.87075 2.87472 2.88039 2.88194 2.89249 2.90261 2.90711 2.91739 2.92047 2.92319 2.92748 2.94532 2.96015 2.96515 2.97739 3.00215 3.02095 3.05726 3.08583 3.11142 3.12854 3.14396 3.25641 3.27152 3.28629 3.29517 3.29969 3.30412 3.32560 3.35671 3.36117 3.36289 3.36627 3.38689 3.40772 3.41261 3.45192 3.45869 3.46482 3.48050 3.48990 3.49673 3.50886 3.51334 3.52155 3.53308 3.54062 3.55283 3.55383 3.56870 3.60659 3.61294 3.62455 3.74315 4.31380 4.36585 4.39158 4.43353 4.45873 4.47381 4.49460 4.51388 4.54543 4.56380 4.60529 4.64466 4.70019 4.72611 4.74050 4.77770 4.81992 4.85823 4.92281 4.94612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H C H H H H 0.259318 -0.192116 -0.456775 -0.107280 -0.366288 -0.155034 0.527591 -0.067408 -0.478637 -0.275792 -0.554419 -0.379823 -0.551469 -0.306937 0.307559 -0.434967 0.466602 -0.218657 -0.603028 0.134480 0.137679 0.132812 0.152228 0.126672 0.127713 0.136813 0.127958 0.140445 0.150814 0.125053 0.141926 0.145349 0.134316 0.141697 0.146751 0.145460 0.132878 0.144042 0.153466 0.102568 0.112586 0.135662 0.146080 0.161494 0.124434 -0.551851 0.147743 0.134272 0.140064 0.155956 0.00000 -0.0081 0.4999 -0.0836 0.5069 -123.4605 -124.7748 -130.1136 -1.3931 0.9792 -0.4965 2.6558 1.3415 -3.9973 -1.3931 0.9792 -0.4965 -24.4575 -6.9621 -1.6123 -5.9133 -2.6846 -5.5901 2.9431 3.9810 1.0237 1.4425 -6262.4221 -1940.4729 -698.5232 1.7810 19.5036 9.1640 -3.5164 0.7647 1.5030 -1383.0700 -1200.0797 -455.9020 -2.1075 5.9277 -15.3449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -780.3948081 8.627E-9 1.073E-5 1.8878646,1.0634152,-2.9512798,-1.1145393,0.0224426,0.645951 C01 [X(C20H30)] 0.0030681 0.2024479 0.0163485 240.21399999999988 AuxInfo=1/0/N:46,19,11,12,13,18,3,16,10,14,9,2,4,17,15,8,7,6,1,5/E:(3,4)/CRV:8.3,10.3,14.3,15.3,16.3,17.3/rA:50CCCCCCC3C3CCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s6;s8s9;s1;s1;s5;s7;s8;s14;s15s16;s15;s17;s3;s2;s2;s4;s4;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s18;s19;s19;s18;s18;s46;s46;s46;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G11 AMY Title Card Required AM64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 2 q #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3 4/5=101/1 5/5=2,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. Structure from the checkpoint file: "/opt/net_scratch/Gau-32702.chk" PT61074.900S 2019-11-20T14:20:36.000+01:00 -10.19936 -10.19653 -10.19046 -10.19001 -10.18760 -10.18655 -10.18590 -10.18512 -10.18427 -10.18204 -10.18023 -10.17946 -10.17875 -10.17817 -10.17801 -10.17735 -10.17691 -10.17316 -10.17211 -10.17134 -0.87061 -0.84477 -0.80319 -0.79609 -0.77634 -0.75066 -0.74480 -0.71520 -0.68809 -0.67919 -0.67674 -0.67216 -0.63036 -0.62254 -0.59413 -0.58317 -0.55065 -0.53768 -0.51603 -0.49005 -0.48703 -0.46847 -0.45518 -0.45439 -0.44559 -0.43576 -0.42946 -0.42091 -0.41935 -0.41538 -0.41277 -0.40639 -0.39489 -0.39228 -0.38773 -0.38658 -0.37972 -0.37387 -0.37154 -0.36475 -0.35711 -0.35205 -0.34795 -0.34151 -0.33854 -0.33092 -0.32922 -0.32297 -0.31984 -0.31608 -0.30444 -0.28376 -0.27880 -0.23117 -0.22650 -0.00816 -0.00291 0.00047 0.00615 0.00866 0.01445 0.02110 0.02266 0.02835 0.03131 0.03751 0.04144 0.04305 0.04688 0.05210 0.06057 0.06144 0.06490 0.06923 0.07246 0.07557 0.07775 0.08218 0.08762 0.09062 0.09176 0.09560 0.09816 0.10362 0.10574 0.10679 0.11178 0.11731 0.11943 0.12122 0.12884 0.13210 0.13666 0.14128 0.14613 0.14902 0.15094 0.15558 0.15732 0.15853 0.16118 0.16540 0.16887 0.17362 0.17543 0.17814 0.18304 0.18530 0.18632 0.19206 0.19241 0.19722 0.19866 0.20175 0.20367 0.20575 0.20760 0.21097 0.21573 0.21967 0.22073 0.22383 0.22654 0.22783 0.23089 0.23524 0.23752 0.23934 0.24004 0.24283 0.24794 0.25254 0.25513 0.25609 0.25934 0.26204 0.26665 0.27099 0.27598 0.27953 0.28130 0.28284 0.28718 0.28989 0.29200 0.29625 0.29748 0.30145 0.30728 0.30764 0.31305 0.31542 0.32295 0.32822 0.33215 0.33468 0.34167 0.34367 0.34514 0.35166 0.35691 0.35961 0.36509 0.36748 0.36914 0.37877 0.38329 0.38648 0.39454 0.39701 0.40781 0.41890 0.42177 0.42775 0.43420 0.43912 0.45114 0.45800 0.46653 0.47516 0.49102 0.50058 0.53205 0.55736 0.58226 0.61139 0.64337 0.65706 0.66223 0.67009 0.67738 0.68370 0.68974 0.69250 0.70337 0.70577 0.70940 0.72113 0.72712 0.73057 0.73381 0.73694 0.74442 0.74988 0.76165 0.76230 0.77175 0.77536 0.78160 0.78488 0.78756 0.79824 0.80894 0.81120 0.82008 0.82243 0.82450 0.83383 0.83987 0.84593 0.85249 0.86011 0.86622 0.87064 0.88023 0.88361 0.88552 0.90015 0.91127 0.92097 0.93019 0.93544 0.94325 0.95316 0.96470 0.96831 0.97674 0.99430 1.00838 1.01376 1.01616 1.02461 1.02799 1.03796 1.03927 1.04625 1.05347 1.05613 1.06387 1.06753 1.08465 1.09708 1.11095 1.11558 1.12858 1.13364 1.13687 1.14813 1.15008 1.15816 1.16126 1.16849 1.17247 1.18358 1.19248 1.19672 1.20184 1.20233 1.20886 1.21212 1.22335 1.22349 1.23226 1.24086 1.24693 1.25982 1.27800 1.28368 1.30928 1.31594 1.32495 1.33409 1.34966 1.35570 1.36811 1.37536 1.40591 1.41317 1.43133 1.45850 1.47561 1.49730 1.52507 1.53475 1.54557 1.55119 1.57623 1.59670 1.61266 1.61839 1.62989 1.64964 1.67351 1.70395 1.72663 1.72807 1.74068 1.74095 1.76083 1.76453 1.77401 1.79525 1.79784 1.80331 1.82060 1.83127 1.84166 1.84854 1.85186 1.86408 1.87664 1.88980 1.89567 1.90964 1.91428 1.91938 1.92174 1.93582 1.93930 1.94479 1.95374 1.96840 1.97106 1.98338 1.98752 1.99958 2.00555 2.01038 2.02633 2.04042 2.04737 2.05436 2.05701 2.06310 2.06999 2.08113 2.08467 2.08916 2.11126 2.11456 2.12175 2.12719 2.13133 2.13928 2.15095 2.16129 2.16365 2.16881 2.17688 2.17813 2.18262 2.18917 2.19459 2.19682 2.20188 2.21489 2.22160 2.23447 2.23913 2.24479 2.25206 2.26083 2.26809 2.28837 2.29239 2.30608 2.31385 2.32475 2.33488 2.34484 2.34793 2.36899 2.37847 2.39005 2.40726 2.42092 2.42266 2.43558 2.44092 2.45739 2.46473 2.46998 2.49005 2.50447 2.51195 2.52288 2.54127 2.55305 2.56150 2.57096 2.57682 2.59229 2.60743 2.61006 2.62541 2.64011 2.65371 2.65692 2.66328 2.67779 2.68332 2.68703 2.68940 2.70697 2.71286 2.71867 2.73218 2.74322 2.75243 2.76236 2.76339 2.77182 2.78083 2.78649 2.80047 2.81384 2.81720 2.83345 2.84138 2.85243 2.85862 2.86215 2.87314 2.87806 2.88157 2.89176 2.89477 2.90663 2.90998 2.91504 2.92223 2.93101 2.93948 2.95061 2.96436 2.96792 2.98323 3.00836 3.02830 3.06461 3.09901 3.11799 3.13754 3.14668 3.25684 3.27584 3.28649 3.29854 3.30207 3.30880 3.32999 3.35818 3.36203 3.36604 3.36820 3.38982 3.41139 3.41571 3.44674 3.45679 3.46624 3.48328 3.49049 3.49641 3.51000 3.51490 3.52318 3.53067 3.53983 3.55224 3.55464 3.57015 3.60060 3.61469 3.62778 3.74837 4.32211 4.37159 4.39951 4.43903 4.45346 4.47653 4.50169 4.51368 4.54870 4.56719 4.61164 4.64817 4.70209 4.72678 4.74515 4.77792 4.82475 4.86532 4.92716 4.95713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H C H H H H 0.264494 -0.193960 -0.443656 -0.104267 -0.378247 -0.220591 0.531526 -0.040140 -0.384324 -0.471030 -0.545587 -0.379578 -0.538460 -0.264539 0.077270 -0.395646 0.600076 -0.124900 -0.600482 0.134284 0.137718 0.132805 0.152009 0.126292 0.127472 0.136320 0.127099 0.140468 0.155403 0.139977 0.141667 0.145479 0.133846 0.141950 0.146584 0.145451 0.132001 0.143618 0.153576 0.101964 0.112559 0.134430 0.145301 0.155158 0.132879 -0.549615 0.143502 0.141709 0.140026 0.160112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 C C C C C C C C C C C C C C C C C C C C 0.264494 0.076563 -0.173052 0.174034 -0.378247 -0.093120 0.531526 -0.040140 -0.116757 -0.175650 -0.124594 0.054407 -0.109265 -0.162575 0.077270 -0.283087 0.600076 0.142409 -0.139912 -0.124378 0.00000 282.076 0.876 228.429 4.758 -1.595 171.796 359.790 -0.766 352.014 12.846 -6.412 275.434 0.0034 0.5112 -0.0725 0.5163 -123.6951 -124.6953 -130.1356 -1.3942 0.9640 -0.4926 2.4802 1.4801 -3.9603 -1.3942 0.9640 -0.4926 -23.0212 -6.0784 -2.0789 -6.4284 -2.8473 -5.4011 3.0982 3.7240 1.6758 1.1833 -6310.0779 -1884.6148 -698.7035 2.6234 20.4924 6.1384 -3.8804 2.6676 1.7674 -1378.3399 -1207.9839 -446.9184 -1.0454 3.3391 -14.1935 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -780.3948081 8.56E-9 1.073E-5 0.4558722 0.4757249 C01 [X(C20H30)] 0.0030696 0.2024479 0.0163482 0.1174956 0.0229681 -0.0002876 -0.007326 0.0787598 -0.0394982 0.0442691 -0.0067864 0.1211158 0.093378 -0.0006523 0.0200216 0.0180422 0.0381712 -0.0106658 -0.0301677 -0.0016754 0.1143553 0.0900552 -0.0207161 -0.0025684 0.0084311 0.0917022 0.0159939 0.0428667 -0.0159621 0.135159 0.0049489 0.0298133 0.0038135 -0.0365204 0.0703806 -0.0173469 -0.0239874 0.0159788 0.1024284 0.1306997 -0.0257768 0.0325094 0.0621901 0.0791912 -0.018211 -0.0631698 -0.0382198 0.1425607 0.0834776 0.0445659 -0.0305643 0.0464524 0.036362 -0.0129958 -0.0276667 -0.0328332 0.0092837 0.2280415 -0.0285378 0.0412559 -0.1039125 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