Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 22-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 25 25 133 (5D, 7F) def2SVP 36 36 C1[X(C6H7N)] C1[X(C6H7N)] RB3LYP def2SVP FOpt # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 86.0709 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:2.4144,-1.189,.05;1.018,-1.2263,-.0031;.3163,-.0212,-.0525;.9691,1.2157,-.0584;2.3627,1.2381,-.0046;3.0833,.0383,.0503;2.9794,-2.1231,.0893;.4763,-2.1729,-.0097;.3939,2.142,-.1057;2.8899,2.1948,-.0085;4.1749,.0625,.0915;-1.1521,-.0452,-.1167;-1.442,-.5525,-.9282;-1.5143,-.4907,.702; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/Proton Affinity/of_smd/dmso/aniline.log mem=110GB # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=21,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=21,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.398 1.3977 1.0924 1.3954 1.0906 1.3986 1.47 1.3948 1.0913 1.4007 1.0924 1.0926 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 120.094 119.6847 120.2211 118.7286 121.2967 119.9744 121.9523 119.3266 118.717 118.7091 120.3148 120.976 120.1199 119.743 120.1368 120.3948 119.8385 119.7666 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 11 -0.1296 179.6656 179.9932 -0.2115 -0.0969 -179.9728 179.7796 -0.0964 0.3896 179.6388 -179.4084 -0.1592 -0.4122 179.5068 -179.6658 0.2532 -58.7126 61.2874 120.5609 -119.4391 0.1745 179.988 -179.7438 0.0696 0.0738 179.9498 -179.7389 0.1372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 140 A 133 A 224 140 269.8395971569 14 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.02065 0.02095 0.02110 0.02117 0.02125 0.02136 0.02153 0.02191 0.02756 0.02881 0.12496 0.15472 0.15956 0.15988 0.16002 0.16206 0.16306 0.21270 0.21878 0.22740 0.25038 0.34502 0.34529 0.34571 0.34641 0.34715 0.37919 0.41824 0.42540 0.43543 0.45575 0.46090 0.47706 0.50419 0.51064 -3.07552924e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63664 2.64557 2.06690 2.66913 2.06680 2.66965 2.61105 2.63614 2.06679 2.64608 2.06693 2.06437 1.91929 1.91928 2.11054 2.07882 2.09382 2.10621 2.09889 2.07809 2.06103 2.11099 2.11039 2.10616 2.07775 2.09927 2.11058 2.07948 2.09312 2.07184 2.10613 2.10521 2.03110 2.03094 1.97288 0.00105 -3.14058 3.13985 -0.00178 0.00190 3.14049 -3.13688 0.00171 -0.00409 3.09568 3.13754 -0.04587 0.00427 -3.13736 -3.09552 0.04603 0.39518 2.78906 -2.78942 -0.39554 -0.00140 -3.14008 3.14023 0.00155 -0.00173 -3.14032 3.13693 -0.00166 -0.00007 0.00006 0.00000 0.00008 0.00000 -0.00004 -0.00016 0.00005 0.00001 -0.00004 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00004 0.00007 -0.00006 -0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00006 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00006 -0.00002 0.00008 0.00008 0.00003 0.00004 0.00003 0.00005 0.00010 0.00004 0.00009 0.00004 -0.00015 0.00019 -0.00017 0.00017 0.00016 0.00022 -0.00018 -0.00012 0.00048 0.00070 0.00083 0.00105 -0.00004 -0.00005 -0.00010 -0.00012 -0.00009 -0.00004 -0.00007 -0.00002 -0.00018 0.00016 -0.00001 0.00019 0.00003 -0.00011 -0.00069 0.00017 0.00005 -0.00015 -0.00005 0.00002 -0.00001 -0.00003 0.00007 0.00019 -0.00026 0.00008 0.00009 -0.00017 -0.00018 -0.00009 0.00027 0.00012 -0.00003 -0.00009 0.00001 -0.00024 0.00022 -0.00010 -0.00028 0.00038 0.00035 0.00032 0.00005 0.00037 0.00027 0.00007 -0.00004 -0.00038 -0.00036 -0.00008 -0.00005 -0.00011 0.00009 -0.00001 0.00020 -0.00013 -0.00016 -0.00032 -0.00036 -0.00067 0.00026 -0.00047 0.00046 0.00011 0.00016 0.00015 0.00019 0.00014 0.00012 0.00009 0.00007 -0.00018 0.00016 0.00001 0.00021 0.00002 -0.00007 -0.00062 0.00011 0.00004 -0.00012 -0.00002 0.00000 -0.00003 -0.00003 0.00005 0.00016 -0.00021 0.00006 0.00007 -0.00013 -0.00014 -0.00008 0.00024 0.00009 0.00002 -0.00011 0.00001 -0.00023 0.00022 -0.00007 -0.00025 0.00032 0.00034 0.00040 0.00013 0.00040 0.00031 0.00010 0.00002 -0.00029 -0.00031 0.00001 -0.00002 -0.00026 0.00028 -0.00018 0.00037 0.00003 0.00006 -0.00050 -0.00048 -0.00019 0.00096 0.00036 0.00151 0.00007 0.00010 0.00005 0.00008 0.00005 0.00008 0.00002 0.00005 2.63646 2.64573 2.06691 2.66934 2.06682 2.66958 2.61043 2.63626 2.06683 2.64596 2.06691 2.06437 1.91926 1.91925 2.11059 2.07898 2.09361 2.10627 2.09896 2.07796 2.06089 2.11091 2.11063 2.10625 2.07777 2.09917 2.11059 2.07925 2.09334 2.07177 2.10588 2.10553 2.03144 2.03134 1.97301 0.00145 -3.14027 3.13996 -0.00176 0.00162 3.14018 -3.13687 0.00169 -0.00436 3.09596 3.13736 -0.04551 0.00430 -3.13731 -3.09602 0.04556 0.39499 2.79002 -2.78906 -0.39403 -0.00133 -3.13998 3.14028 0.00163 -0.00167 -3.14024 3.13695 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000031 0.001184 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.533976e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3953 1.4 1.0938 1.4124 1.0937 1.4127 1.3817 1.395 1.0937 1.4002 1.0938 1.0924 1.0156 1.0156 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 120.9251 119.1076 119.9671 120.6768 120.2574 119.0657 118.0886 120.9507 120.9165 120.6739 119.0465 120.2795 120.9273 119.1455 119.927 118.7078 120.6726 120.6194 116.3735 116.3642 113.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 0.0601 -179.9422 179.9003 -0.102 0.109 179.9369 -179.7299 0.0981 -0.2344 177.3694 179.7678 -2.6284 0.2444 -179.7578 -177.3602 2.6376 22.6422 159.8015 -159.8219 -22.6626 -0.0803 -179.9134 179.9219 0.0888 -0.0989 -179.927 179.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:2.4144,-1.189,.0501;1.018,-1.2263,-.0031;.3163,-.0212,-.0525;.9691,1.2157,-.0584;2.3627,1.2381,-.0046;3.0833,.0383,.0503;2.9794,-2.1231,.0893;.4763,-2.1729,-.0097;.3939,2.1419,-.1057;2.8899,2.1948,-.0085;4.1749,.0625,.0915;-1.1521,-.0452,-.1167;-1.442,-.5525,-.9282;-1.5143,-.4907,.702; 0.000000 1.397976 0.000000 2.403464 1.395370 0.000000 2.807774 2.443111 1.398616 0.000000 2.428275 2.807358 2.403273 1.394788 0.000000 1.397703 2.422275 2.769552 2.422408 1.400678 0.000000 1.092360 2.158727 3.395655 3.900128 3.418599 2.164212 0.000000 2.174375 1.090644 2.158063 3.424590 3.897824 3.418928 2.505559 0.000000 3.899017 3.427093 2.165178 1.091335 2.168712 3.418010 4.991369 4.316685 0.000000 3.417557 3.899711 3.396445 2.156492 1.092363 2.165994 4.319941 4.990176 2.498441 0.000000 2.160351 3.411138 3.862179 3.410193 2.162254 1.092628 2.491178 4.322787 4.319599 2.491576 0.000000 3.749213 2.473308 1.470000 2.468348 3.743389 4.239518 4.629244 2.681498 2.678368 4.622417 5.332142 0.000000 4.029224 2.713220 2.034920 3.113959 4.305235 4.667446 4.801191 2.673841 3.362620 5.211425 5.741746 1.000000 0.000000 4.043276 2.729621 2.034920 3.107656 4.303387 4.673626 4.820175 2.701653 3.350295 5.207086 5.748564 1.000000 1.632993 0.000000 C6H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:-1.1232,1.2436,.0002;.2738,1.1933,.0008;.9001,-.0536,.0045;.1719,-1.2477,-.0004;-1.2213,-1.1827,-.0005;-1.8671,.0602,.0006;-1.6297,2.2114,-.0026;.8735,2.1043,-.0049;.6895,-2.2085,-.0054;-1.8068,-2.1049,-.0045;-2.9588,.1044,-.0003;2.3685,-.1218,-.0029;2.7199,.3473,-.8132;2.7269,.3199,.8196; 5.5109831 2.5683376 1.7683635 -14.29979 -10.21476 -10.18852 -10.18828 -10.18641 -10.18433 -10.18413 -0.88125 -0.82504 -0.73742 -0.71332 -0.59873 -0.58284 -0.51226 -0.47990 -0.45920 -0.44966 -0.42057 -0.41884 -0.36480 -0.35189 -0.34652 -0.25769 -0.24984 -0.24508 -0.01047 -0.00504 0.07433 0.08395 0.11220 0.12758 0.13274 0.15606 0.16473 0.17662 0.25590 0.28452 0.29378 0.30608 0.33091 0.35271 0.40837 0.41277 0.44023 0.44191 0.46878 0.49071 0.49588 0.52269 0.52514 0.53847 0.57859 0.59252 0.60821 0.62979 0.64517 0.65602 0.66141 0.67526 0.68779 0.71162 0.72812 0.73409 0.73624 0.75880 0.80274 0.82554 0.84282 0.88224 0.90183 0.94534 1.03391 1.06865 1.14907 1.18089 1.23863 1.24938 1.25131 1.26599 1.27007 1.29831 1.32056 1.48957 1.58970 1.61738 1.66000 1.67818 1.69789 1.73974 1.74648 1.75493 1.76305 1.76754 1.77632 1.79284 1.84707 1.86278 1.90881 1.95544 1.96074 1.98300 1.98534 2.01927 2.11481 2.13742 2.14261 2.14516 2.17256 2.22487 2.24924 2.30681 2.31112 2.31408 2.35840 2.38539 2.51091 2.59397 2.59997 2.64662 2.67136 2.72512 2.72680 2.80008 2.81231 2.86381 2.87553 2.96840 3.05165 3.13669 3.22029 3.28605 3.35567 3.64796 1-A. 0.0556 1.6834 0.0134 1.6844 -37.1429 -37.6768 -43.2040 4.8044 0.0849 -0.0453 2.1983 1.6645 -3.8628 4.8044 0.0849 -0.0453 3.6156 1.5759 0.0066 -1.6625 13.4267 0.2148 9.2888 0.9569 -0.0864 -0.1277 -522.1745 -277.6480 -50.4786 38.6714 0.7742 4.5158 -0.0300 0.1053 -0.0531 -140.3956 -96.1647 -64.8144 -0.3108 -0.0088 2.7755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:2.4738,-1.1938,-.0619;1.0841,-1.2824,-.1498;.2843,-.1187,-.1159;.9319,1.13,.0143;2.3222,1.205,.1011;3.1091,.0475,.0632;3.0682,-2.1115,-.0891;.5991,-2.2579,-.2463;.3274,2.0409,.0463;2.7975,2.1849,.2028;4.1974,.112,.1328;-1.0881,-.1954,-.2566;-1.5156,-1.0885,-.0303;-1.6216,.5985,.0849; 0.000000 1.395250 0.000000 2.439796 1.412441 0.000000 2.789838 2.422757 1.412717 0.000000 2.409117 2.789789 2.439772 1.394986 0.000000 1.399974 2.431940 2.835375 2.431971 1.400244 0.000000 1.093758 2.151219 3.423770 3.883547 3.404725 2.164705 0.000000 2.163507 1.093704 2.166134 3.414179 3.883492 3.422058 2.478437 0.000000 3.883533 3.413996 2.166167 1.093696 2.163498 3.422266 4.977236 4.317319 0.000000 3.404430 3.883518 3.424080 2.151405 1.093773 2.164530 4.314786 4.977217 2.479172 0.000000 2.171093 3.422924 3.927791 3.422546 2.170773 1.092416 2.503599 4.325218 4.324926 2.502339 0.000000 3.704286 2.431359 1.381709 2.431189 3.703954 4.216380 4.579793 2.664696 2.663970 4.579802 5.308731 0.000000 3.990948 2.609740 2.046320 3.303670 4.472841 4.763127 4.697011 2.426197 3.632616 5.419603 5.840070 1.015645 0.000000 4.472788 3.303587 2.046217 2.609173 3.990149 4.762715 5.419285 3.633210 2.425005 4.696636 5.839470 1.015641 1.694227 0.000000 C6H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:-1.173,1.2045,.0031;.2222,1.2114,-.0031;.9488,.0002,-.0088;.2223,-1.2113,-.003;-1.1726,-1.2046,.003;-1.8865,0,.005;-1.7098,2.1574,.0091;.7686,2.1589,-.0036;.7693,-2.1585,-.0033;-1.7099,-2.1574,.0089;-2.9789,-.0007,.0109;2.3292,0,-.0693;2.7947,.847,.2427;2.7942,-.8472,.2431; 5.5880540 2.5833855 1.7688430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 7 1 1 -0.000138765 -0.002616448 -0.000016868 0.011263957 0.004800258 0.000472073 -0.036668062 -0.001418430 -0.002739461 0.003993012 -0.005120712 0.000719683 0.003698339 -0.000475031 0.000067238 0.002097428 0.002105052 0.000067665 0.001149363 -0.000254946 0.000069379 -0.000751680 -0.000644973 0.000212795 -0.001757283 -0.001033854 0.000060167 0.000954492 0.000246963 0.000090923 0.000347562 -0.000022054 0.000013697 0.030651173 0.028883666 0.000585773 -0.006807451 -0.012753269 -0.011688743 -0.008032085 -0.011696222 0.012085680 0.036668062 0.009821350 8 -287.434216715 PT3043.800S 2025-09-22T11:03:07.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H N H H -0.016726 -0.009958 0.038578 -0.013307 -0.016284 0.003570 0.006558 -0.012533 -0.019105 0.007237 0.005712 -0.219392 0.122712 0.122939 -0.00000 -14.32341 -10.22421 -10.18485 -10.18483 -10.17741 -10.17739 -10.17440 -0.90182 -0.82255 -0.73061 -0.71026 -0.60002 -0.58654 -0.51641 -0.49668 -0.46816 -0.42459 -0.42074 -0.41053 -0.38326 -0.35376 -0.33422 -0.31069 -0.25269 -0.20244 -0.00466 0.01253 0.07274 0.08568 0.10287 0.13192 0.13866 0.16027 0.16954 0.17476 0.26502 0.29262 0.29737 0.30402 0.32849 0.37003 0.41391 0.41450 0.42376 0.44343 0.46970 0.49687 0.50664 0.52205 0.53725 0.54416 0.55136 0.58364 0.60158 0.61429 0.64339 0.65945 0.67818 0.69136 0.70614 0.71783 0.72498 0.74127 0.75588 0.77264 0.79153 0.81809 0.82750 0.90689 0.91599 0.97993 1.01781 1.06768 1.15742 1.18283 1.25446 1.25693 1.26331 1.27603 1.27635 1.31587 1.33896 1.49291 1.54054 1.64906 1.66961 1.67494 1.72129 1.74293 1.74309 1.75556 1.76527 1.76946 1.79376 1.80099 1.81739 1.87490 1.89046 1.93211 1.95710 1.98911 1.99159 2.03532 2.11138 2.13855 2.14253 2.14292 2.14648 2.19158 2.25928 2.31622 2.32186 2.32381 2.34425 2.35222 2.51881 2.54993 2.59488 2.62059 2.65151 2.72756 2.73188 2.79196 2.86297 2.88167 2.93523 2.93653 3.04683 3.10668 3.19620 3.22417 3.48278 3.64839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H N H H -0.011844 -0.062303 0.036461 -0.061971 -0.011969 -0.032303 0.002300 -0.015886 -0.015863 0.002309 -0.005214 -0.101451 0.138860 0.138874 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4128 -0.0005 1.0875 2.6466 -32.1947 -36.1157 -46.1444 0.0018 3.0867 -0.0009 5.9569 2.0359 -7.9928 0.0018 3.0867 -0.0009 27.0796 0.0051 0.8614 6.6401 -0.0065 9.0406 3.7651 -0.0008 0.7596 -0.0033 -465.4328 -281.2029 -50.4902 0.0351 25.9478 -0.0050 -0.0017 2.5235 -0.0008 -119.4904 -112.6687 -65.5171 -0.0045 2.0840 -0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -287.4342167 8.54E-9 6.519E-5 4.6340725,1.505293,-6.1393656,0.3136023,-1.699922,0.4140286 C01 [X(C6H7N1)] -0.9691388 -0.0861223 0.3708403 -0.000121253 -0.000073029 -0.000028631 0.000122240 -0.000061058 0.000023208 -0.000200206 0.000132651 -0.000066340 -0.000050766 -0.000060263 0.000009516 0.000098563 -0.000051460 0.000002683 0.000012497 0.000138558 0.000014902 0.000025786 0.000013420 -0.000000351 -0.000013995 0.000003646 0.000002224 0.000004905 0.000014966 -0.000005851 -0.000032606 0.000007522 0.000000011 0.000001927 -0.000044028 0.000002011 0.000163722 -0.000021200 0.000069985 -0.000002442 0.000024116 -0.000008363 -0.000008372 -0.000023841 -0.000015003 86.0709 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:2.4738,-1.1938,-.0619;1.0841,-1.2824,-.1498;.2843,-.1187,-.1159;.9319,1.13,.0143;2.3222,1.205,.1011;3.1091,.0475,.0632;3.0682,-2.1115,-.0891;.5991,-2.2579,-.2463;.3274,2.0409,.0463;2.7975,2.1849,.2028;4.1974,.112,.1328;-1.0881,-.1954,-.2566;-1.5156,-1.0885,-.0303;-1.6216,.5985,.0849; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 36 C1[X(C6H7N)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:2.4738,-1.1938,-.0619;1.0841,-1.2824,-.1498;.2843,-.1187,-.1159;.9319,1.13,.0143;2.3222,1.205,.1011;3.1091,.0475,.0632;3.0682,-2.1115,-.0891;.5991,-2.2579,-.2463;.3274,2.0409,.0463;2.7975,2.1849,.2028;4.1974,.112,.1328;-1.0881,-.1954,-.2566;-1.5156,-1.0885,-.0303;-1.6216,.5985,.0849; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3953 1.4 1.0938 1.4124 1.0937 1.4127 1.3817 1.395 1.0937 1.4002 1.0938 1.0924 1.0156 1.0156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 120.9251 119.1076 119.9671 120.6768 120.2574 119.0657 118.0886 120.9507 120.9165 120.6739 119.0465 120.2795 120.9273 119.1455 119.927 118.7078 120.6726 120.6194 116.3735 116.3642 113.0375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 11 0.0601 -179.9422 179.9003 -0.102 0.109 179.9369 -179.7299 0.0981 -0.2344 177.3694 179.7678 -2.6284 0.2444 -179.7578 -177.3602 2.6376 22.6422 159.8015 -159.8219 -22.6626 -0.0803 -179.9134 179.9219 0.0888 -0.0989 -179.927 179.733 -0.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00716 0.01052 0.01605 0.01814 0.01850 0.02171 0.02292 0.02539 0.02937 0.02943 0.03205 0.10440 0.11053 0.11343 0.11994 0.12142 0.12392 0.14343 0.18231 0.19185 0.19801 0.21150 0.31774 0.35414 0.35541 0.35670 0.35675 0.35979 0.38002 0.41482 0.45639 0.46346 0.46423 0.46652 0.48479 0.51984 Angle between quadratic step and forces= 61.63 degrees. 1 2 0.00034388 0.00000038 0.00000048 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63664 2.64557 2.06690 2.66913 2.06680 2.66965 2.61105 2.63614 2.06679 2.64608 2.06693 2.06437 1.91929 1.91928 2.11054 2.07882 2.09382 2.10621 2.09889 2.07809 2.06103 2.11099 2.11039 2.10616 2.07775 2.09927 2.11058 2.07948 2.09312 2.07184 2.10613 2.10521 2.03110 2.03094 1.97288 0.00105 -3.14058 3.13985 -0.00178 0.00190 3.14049 -3.13688 0.00171 -0.00409 3.09568 3.13754 -0.04587 0.00427 -3.13736 -3.09552 0.04603 0.39518 2.78906 -2.78942 -0.39554 -0.00140 -3.14008 3.14023 0.00155 -0.00173 -3.14032 3.13693 -0.00166 -0.00007 0.00006 0.00000 0.00008 0.00000 -0.00004 -0.00016 0.00005 0.00001 -0.00004 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00028 0.00001 0.00038 0.00001 -0.00014 -0.00065 0.00021 0.00003 -0.00023 -0.00002 -0.00001 -0.00011 -0.00010 0.00008 0.00027 -0.00035 0.00004 0.00018 -0.00022 -0.00015 -0.00021 0.00038 0.00009 0.00012 -0.00020 0.00004 -0.00039 0.00035 -0.00009 -0.00042 0.00051 0.00068 0.00084 0.00051 0.00029 0.00023 0.00013 0.00007 -0.00022 -0.00027 -0.00007 -0.00011 -0.00017 0.00038 -0.00011 0.00044 -0.00001 -0.00007 -0.00053 -0.00060 -0.00148 0.00129 -0.00093 0.00184 0.00007 0.00010 0.00013 0.00016 0.00005 0.00009 0.00001 0.00006 -0.00029 0.00028 0.00001 0.00038 0.00001 -0.00014 -0.00065 0.00021 0.00003 -0.00023 -0.00002 -0.00001 -0.00011 -0.00010 0.00008 0.00027 -0.00035 0.00004 0.00018 -0.00022 -0.00015 -0.00021 0.00038 0.00009 0.00012 -0.00020 0.00004 -0.00039 0.00035 -0.00009 -0.00042 0.00051 0.00068 0.00084 0.00050 0.00029 0.00023 0.00013 0.00007 -0.00022 -0.00027 -0.00007 -0.00011 -0.00017 0.00038 -0.00011 0.00044 -0.00001 -0.00007 -0.00054 -0.00060 -0.00148 0.00129 -0.00093 0.00184 0.00007 0.00010 0.00013 0.00016 0.00005 0.00009 0.00001 0.00006 2.63635 2.64585 2.06692 2.66951 2.06682 2.66951 2.61040 2.63635 2.06682 2.64585 2.06692 2.06436 1.91918 1.91918 2.11062 2.07909 2.09347 2.10625 2.09907 2.07787 2.06088 2.11078 2.11078 2.10625 2.07787 2.09907 2.11062 2.07909 2.09347 2.07175 2.10571 2.10571 2.03178 2.03178 1.97338 0.00134 -3.14036 3.13998 -0.00171 0.00168 3.14022 -3.13695 0.00160 -0.00426 3.09606 3.13743 -0.04544 0.00426 -3.13743 -3.09605 0.04544 0.39370 2.79035 -2.79035 -0.39370 -0.00134 -3.13998 3.14036 0.00171 -0.00168 -3.14022 3.13695 -0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000031 0.001390 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.116177e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 8 4 12 5 9 6 10 11 13 14 1.3953 1.4 1.0938 1.4124 1.0937 1.4127 1.3817 1.395 1.0937 1.4002 1.0938 1.0924 1.0156 1.0156 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 14 120.9251 119.1076 119.9671 120.6768 120.2574 119.0657 118.0886 120.9507 120.9165 120.6739 119.0465 120.2795 120.9273 119.1455 119.927 118.7078 120.6726 120.6194 116.3735 116.3642 113.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 0.0601 -179.9422 179.9003 -0.102 0.109 179.9369 -179.7299 0.0981 -0.2344 177.3694 179.7678 -2.6284 0.2444 -179.7578 -177.3602 2.6376 22.6422 159.8015 -159.8219 -22.6626 -0.0803 -179.9134 179.9219 0.0888 -0.0989 -179.927 179.733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 140 A 133 A 133 224 140 25 25 270.5175514462 14 14 14 1.00e+00 60 F 0.000000 1.395250 0.000000 2.439796 1.412441 0.000000 2.789838 2.422757 1.412717 0.000000 2.409117 2.789789 2.439772 1.394986 0.000000 1.399974 2.431940 2.835375 2.431971 1.400244 0.000000 1.093758 2.151219 3.423770 3.883547 3.404725 2.164705 0.000000 2.163507 1.093704 2.166134 3.414179 3.883492 3.422058 2.478437 0.000000 3.883533 3.413996 2.166167 1.093696 2.163498 3.422266 4.977236 4.317319 0.000000 3.404430 3.883518 3.424080 2.151405 1.093773 2.164530 4.314786 4.977217 2.479172 0.000000 2.171093 3.422924 3.927791 3.422546 2.170773 1.092416 2.503599 4.325218 4.324926 2.502339 0.000000 3.704286 2.431359 1.381709 2.431189 3.703954 4.216380 4.579793 2.664696 2.663970 4.579802 5.308731 0.000000 3.990948 2.609740 2.046320 3.303670 4.472841 4.763127 4.697011 2.426197 3.632616 5.419603 5.840070 1.015645 0.000000 4.472788 3.303587 2.046217 2.609173 3.990149 4.762715 5.419285 3.633210 2.425005 4.696636 5.839470 1.015641 1.694227 0.000000 C6H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;/rC:-1.173,1.2045,.0031;.2222,1.2114,-.0031;.9488,.0002,-.0088;.2223,-1.2113,-.003;-1.1726,-1.2046,.003;-1.8865,0,.005;-1.7098,2.1574,.0091;.7686,2.1589,-.0036;.7693,-2.1585,-.0033;-1.7099,-2.1574,.0089;-2.9789,-.0007,.0109;2.3292,0,-.0693;2.7947,.847,.2427;2.7942,-.8472,.2431; 5.5880540 2.5833855 1.7688430 1 -287.434216715 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=74404980. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.00D-15 2.22D-09 XBig12= 1.30D+02 8.51D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.00D-15 2.22D-09 XBig12= 1.88D+01 9.82D-01. 42 vectors produced by pass 2 Test12= 6.00D-15 2.22D-09 XBig12= 1.31D-01 6.44D-02. 42 vectors produced by pass 3 Test12= 6.00D-15 2.22D-09 XBig12= 2.72D-04 3.72D-03. 42 vectors produced by pass 4 Test12= 6.00D-15 2.22D-09 XBig12= 3.74D-07 1.16D-04. 28 vectors produced by pass 5 Test12= 6.00D-15 2.22D-09 XBig12= 2.69D-10 2.19D-06. 5 vectors produced by pass 6 Test12= 6.00D-15 2.22D-09 XBig12= 2.19D-13 6.51D-08. 1 vectors produced by pass 7 Test12= 6.00D-15 2.22D-09 XBig12= 1.78D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 244 with 45 vectors. Isotropic polarizability for W= 0.000000 99.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT780.100S 2025-09-22T11:03:29.000 -14.32341 -10.22421 -10.18485 -10.18483 -10.17741 -10.17739 -10.17440 -0.90182 -0.82255 -0.73061 -0.71026 -0.60002 -0.58654 -0.51641 -0.49668 -0.46816 -0.42459 -0.42074 -0.41053 -0.38326 -0.35376 -0.33422 -0.31069 -0.25269 -0.20244 -0.00466 0.01253 0.07274 0.08568 0.10287 0.13192 0.13866 0.16027 0.16954 0.17476 0.26502 0.29262 0.29737 0.30402 0.32849 0.37003 0.41391 0.41450 0.42376 0.44343 0.46970 0.49687 0.50664 0.52205 0.53725 0.54416 0.55136 0.58364 0.60158 0.61429 0.64339 0.65945 0.67818 0.69136 0.70614 0.71783 0.72498 0.74127 0.75588 0.77264 0.79153 0.81809 0.82750 0.90689 0.91599 0.97993 1.01781 1.06768 1.15742 1.18283 1.25446 1.25693 1.26331 1.27603 1.27635 1.31587 1.33896 1.49291 1.54054 1.64906 1.66961 1.67494 1.72129 1.74293 1.74309 1.75556 1.76527 1.76946 1.79376 1.80099 1.81739 1.87490 1.89046 1.93211 1.95710 1.98911 1.99159 2.03532 2.11138 2.13855 2.14253 2.14292 2.14648 2.19158 2.25928 2.31622 2.32186 2.32381 2.34425 2.35222 2.51881 2.54993 2.59488 2.62059 2.65151 2.72756 2.73188 2.79196 2.86297 2.88167 2.93523 2.93653 3.04683 3.10668 3.19620 3.22417 3.48278 3.64839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H N H H -0.011844 -0.062304 0.036460 -0.061972 -0.011968 -0.032302 0.002300 -0.015886 -0.015863 0.002309 -0.005214 -0.101451 0.138860 0.138874 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 C C C C C C N -0.009544 -0.078189 0.036460 -0.077835 -0.009659 -0.037516 0.176283 -0.00000 138.680 -0.000 115.790 0.239 -0.000 43.088 156.002 -0.004 128.459 -1.275 0.000 48.941 -16.9989 -9.1819 -0.0004 0.0004 0.0005 28.2992 222.7087 362.5691 392.6809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 222.6970 362.5684 392.6805 423.0404 465.6636 534.8726 541.4561 633.0624 716.9549 776.8407 838.4813 842.1871 903.1530 993.6983 1003.9675 1013.4628 1046.0411 1055.4885 1122.4988 1151.1958 1174.9477 1328.6432 1345.2090 1375.5289 1494.5080 1528.3419 1602.0489 1631.7599 1662.9045 3166.7812 3169.7953 3180.6397 3183.6983 3198.1099 3550.5537 3653.7494 3.5590 1.0995 2.4235 2.9797 1.3023 3.4042 3.6331 6.3283 1.7167 1.8904 4.5305 1.2560 1.5766 1.3524 5.4760 1.3015 2.0562 1.5226 1.2300 1.0626 1.1076 2.8653 1.2976 6.6808 2.5624 2.4486 1.2342 6.0836 5.8379 1.0862 1.0886 1.0925 1.0963 1.0992 1.0485 1.1007 0.1040 0.0852 0.2202 0.3142 0.1664 0.5738 0.6276 1.4943 0.5199 0.6721 1.8766 0.5249 0.7577 0.7868 3.2520 0.7876 1.3256 0.9994 0.9131 0.8297 0.9009 2.9801 1.3835 7.4476 3.3721 3.3699 1.8663 9.5439 9.5113 6.4180 6.4441 6.5116 6.5472 6.6242 7.7876 8.6578 9.8394 31.3950 0.1649 0.0486 523.4826 24.8801 23.4045 1.0449 39.1033 73.7989 9.4804 0.0599 15.3585 0.0015 4.4903 0.5275 14.2108 3.5377 14.2584 4.5410 15.3715 110.1574 0.5904 31.1465 0.0964 138.4666 99.6803 16.3134 291.2611 18.5492 0.0521 10.3255 43.6247 14.1804 99.5170 62.5752 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 -0.00 -0.00 -0.11 -0.00 0.00 -0.23 -0.00 0.00 0.00 0.00 -0.00 0.23 0.00 0.00 0.04 -0.00 -0.00 -0.32 -0.00 0.00 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