Gaussian 16 GINC-C202-33 UVIQOSKI min2-Cl2 optimization ES64L-G16RevC.01 16-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 14 14 25 25 133 (5D, 7F) def2SVP 36 36 C1[X(C6H7N)] C1[X(C6H7N)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 86.0709 0 1 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/1627757/uviqoski.7HArkdc0O7/Gau-2586160.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/1627757/uviqoski.7HArkdc0O7/" Mem=211Gb NProcShared=64 Chk=aniline.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 min2-Cl2 optimization 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 1.3931 1.3977 1.094 1.4111 1.0937 1.4105 1.3784 1.393 1.0941 1.3976 1.0939 1.0925 1.0126 1.0151 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 14 120.9916 119.0685 119.9399 120.7427 120.0949 119.1609 117.8921 120.9099 121.1574 120.8084 119.2352 119.9563 120.9519 119.0755 119.9725 118.6131 120.7043 120.6826 116.5963 117.0127 113.1739 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 -0.0575 -179.612 179.8744 0.3199 -0.0002 179.9463 -179.9315 0.015 0.1318 -177.5788 179.6904 1.9798 -0.1526 179.9652 177.552 -2.3302 -161.6421 -23.118 20.7225 159.2465 0.0996 179.9952 179.981 -0.1234 -0.0207 -179.9672 -179.9154 0.1381 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 140 A 133 A 224 140 270.8685562703 14 1.00e+00 60 F Berny optimization. local minimum Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.00997 0.01582 0.01778 0.01816 0.02142 0.02229 0.02504 0.02852 0.02920 0.03074 0.10654 0.11182 0.11420 0.11964 0.12165 0.12514 0.14080 0.17996 0.18849 0.19649 0.21260 0.32330 0.35643 0.35850 0.35901 0.35935 0.36266 0.38869 0.42106 0.46680 0.47173 0.47371 0.47705 0.49397 0.52493 -4.74621360e-09 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 2.63277 2.64044 2.06701 2.66344 2.06755 2.66344 2.61102 2.63277 2.06756 2.64044 2.06701 2.06432 1.91369 1.91366 2.11053 2.07852 2.09413 2.10682 2.09369 2.08267 2.06028 2.11105 2.11110 2.10681 2.08268 2.09369 2.11053 2.07852 2.09413 2.07139 2.10590 2.10590 2.03554 2.03555 1.97218 -0.00077 -3.13956 -3.14046 0.00394 -0.00055 -3.14060 3.13912 -0.00092 0.00206 -3.09820 3.14087 0.04061 -0.00209 -3.14094 3.09817 -0.04068 -2.79474 -0.39045 0.38939 2.79368 0.00082 3.14046 3.13966 -0.00389 0.00053 3.14057 -3.13910 0.00094 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00002 -0.00001 -0.00007 0.00002 -0.00004 0.00014 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00010 -0.00003 0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00006 0.00002 -0.00008 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00015 -0.00007 0.00001 -0.00010 0.00007 -0.00004 -0.00001 0.00004 -0.00008 -0.00003 -0.00001 0.00002 0.00010 0.00013 0.00001 0.00003 -0.00002 -0.00000 0.00058 0.00029 0.00061 0.00031 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00007 -0.00001 0.00004 -0.00004 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00014 0.00002 -0.00000 -0.00002 0.00000 0.00006 -0.00006 -0.00005 -0.00000 0.00005 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00010 0.00002 -0.00003 0.00007 -0.00008 0.00002 0.00002 -0.00003 0.00007 0.00001 0.00002 0.00000 -0.00008 -0.00009 -0.00000 0.00001 0.00002 0.00003 0.00003 0.00014 0.00001 0.00012 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00005 -0.00003 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00001 0.00004 0.00000 0.00003 0.00061 0.00043 0.00062 0.00044 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00002 -0.00001 -0.00001 2.63277 2.64044 2.06701 2.66344 2.06755 2.66344 2.61112 2.63277 2.06755 2.64044 2.06701 2.06432 1.91370 1.91370 2.11053 2.07853 2.09413 2.10681 2.09370 2.08267 2.06030 2.11107 2.11107 2.10681 2.08267 2.09370 2.11053 2.07853 2.09413 2.07140 2.10589 2.10589 2.03551 2.03550 1.97213 -0.00079 -3.13960 -3.14046 0.00392 -0.00055 -3.14059 3.13911 -0.00093 0.00208 -3.09817 3.14090 0.04065 -0.00208 -3.14090 3.09817 -0.04065 -2.79413 -0.39003 0.39001 2.79411 0.00079 3.14046 3.13960 -0.00392 0.00054 3.14059 -3.13911 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.000632 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.912473e-09 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 1.3932 1.3973 1.0938 1.4094 1.0941 1.4094 1.3817 1.3932 1.0941 1.3973 1.0938 1.0924 1.0127 1.0127 -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 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 14 120.9246 119.0906 119.9847 120.7117 119.9598 119.3283 118.0455 120.9544 120.9569 120.7115 119.3286 119.9597 120.9246 119.0906 119.9847 118.6819 120.659 120.659 116.628 116.6283 112.9976 -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 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 -0.0439 -179.8834 -179.935 0.2256 -0.0318 -179.9428 179.8583 -0.0528 0.1183 -177.5137 179.9588 2.3268 -0.1198 -179.9628 177.5121 -2.3308 -160.1269 -22.3713 22.3102 160.0658 0.047 179.9352 179.889 -0.2228 0.0302 179.9413 -179.857 -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:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 0.000000 1.393139 0.000000 2.437617 1.411125 0.000000 2.783534 2.417196 1.410454 0.000000 2.403662 2.784504 2.437704 1.392998 0.000000 1.397688 2.428912 2.834209 2.428201 1.397559 0.000000 1.094031 2.149130 3.421433 3.877512 3.399699 2.162583 0.000000 2.159901 1.093731 2.166010 3.409939 3.878215 3.417735 2.473138 0.000000 3.877641 3.410918 2.166535 1.094120 2.158618 3.416589 4.971629 4.316720 0.000000 3.399854 3.878391 3.421213 2.149008 1.093944 2.162745 4.310786 4.972109 2.470964 0.000000 2.169401 3.419976 3.926666 3.419260 2.169056 1.092457 2.501540 4.320349 4.318820 2.501551 0.000000 3.698412 2.426837 1.378381 2.429215 3.700219 4.211994 4.573330 2.662116 2.667819 4.575540 5.304378 0.000000 4.469548 3.301969 2.043323 2.606451 3.986536 4.759724 5.416619 3.635363 2.425863 4.691365 5.836792 1.012636 0.000000 3.994932 2.616353 2.049689 3.304031 4.473260 4.765852 4.701244 2.437268 3.635697 5.418495 5.842915 1.015059 1.692563 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:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 5.6100551 2.5880422 1.7730764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 0.000000 1.393200 0.000000 2.435818 1.409430 0.000000 2.784023 2.416814 1.409433 0.000000 2.403897 2.784022 2.435822 1.393204 0.000000 1.397263 2.427792 2.831119 2.427793 1.397260 0.000000 1.093815 2.149246 3.419582 3.877783 3.399807 2.162502 0.000000 2.158821 1.094100 2.166608 3.410577 3.878108 3.416245 2.471405 0.000000 3.878113 3.410582 2.166616 1.094104 2.158827 3.416248 4.971884 4.317665 0.000000 3.399807 3.877782 3.419585 2.149249 1.093815 2.162500 4.310607 4.971880 2.471409 0.000000 2.168485 3.418766 3.923511 3.418768 2.168483 1.092392 2.500970 4.318407 4.318411 2.500969 0.000000 3.700384 2.428761 1.381693 2.428793 3.700407 4.212181 4.575380 2.666397 2.666455 4.575413 5.304515 0.000000 4.469394 3.300727 2.046667 2.610059 3.989354 4.760105 5.415287 3.634182 2.431878 4.695111 5.837028 1.012682 0.000000 3.989425 2.610180 2.046659 3.300620 4.469317 4.760098 4.695225 2.432121 3.634014 5.415175 5.837021 1.012668 1.688886 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:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 5.6101247 2.5885803 1.7734049 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=141170831. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 1.20D-14 2.22D-09 XBig12= 2.46D-01 1.52D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.20D-14 2.22D-09 XBig12= 5.49D-02 6.22D-02. 39 vectors produced by pass 2 Test12= 1.20D-14 2.22D-09 XBig12= 4.51D-04 2.86D-03. 39 vectors produced by pass 3 Test12= 1.20D-14 2.22D-09 XBig12= 2.74D-06 3.61D-04. 39 vectors produced by pass 4 Test12= 1.20D-14 2.22D-09 XBig12= 4.12D-09 9.63D-06. 31 vectors produced by pass 5 Test12= 1.20D-14 2.22D-09 XBig12= 3.05D-12 1.93D-07. 4 vectors produced by pass 6 Test12= 1.20D-14 2.22D-09 XBig12= 2.15D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 230 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. 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 0.000089987 0.000208558 0.000045978 0.000446049 -0.001218941 -0.000379623 0.001555840 0.002420655 0.002449492 -0.000815409 -0.000160478 -0.000722840 0.000127755 0.000393485 0.000220077 -0.000232426 -0.000274428 -0.000415867 -0.000067064 -0.000137119 0.000031312 -0.000205787 0.000310346 0.000160554 0.000102849 -0.000053375 0.000020276 -0.000085795 0.000011537 -0.000021826 -0.000100525 -0.000023221 -0.000006826 -0.002599814 -0.000785432 -0.001621058 -0.000360306 0.000032361 -0.000112005 0.002144646 -0.000723949 0.000352356 0.002599814 0.000893282 9 -287.298905198 -0.0000 PT1273.500S 2023-01-16T13:11:58.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -287.2989052 0. 0. 0. 6.404E-9 7.773E-6 C01 [X(C6H7N1)] 0.3272876 0.7566385 0.2514633 -0.000000322 0.000001408 0.000002081 -0.000001457 0.000004206 0.000003118 0.000022794 0.000012805 0.000021683 0.000001989 -0.000000831 -0.000000824 0.000000543 -0.000001370 0.000001938 -0.000001130 -0.000000725 0.000000517 -0.000000724 -0.000000215 0.000001366 -0.000000888 0.000000047 -0.000000996 0.000000422 0.000001242 -0.000001404 -0.000000487 -0.000000377 0.000001192 -0.000001232 -0.000000707 0.000001927 -0.000004232 -0.000021117 -0.000022861 -0.000002077 -0.000003035 0.000000615 -0.000013198 0.000008670 -0.000008351 86.0709 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; Gaussian 16 GINC-C202-33 UVIQOSKI min2-Cl2 frequency and population ES64L-G16RevC.01 16-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 C1[X(C6H7N)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid)#SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=aniline.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=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 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 min2-Cl2 frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "aniline.chk" 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 1.3932 1.3973 1.0938 1.4094 1.0941 1.4094 1.3817 1.3932 1.0941 1.3973 1.0938 1.0924 1.0127 1.0127 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 14 120.9246 119.0906 119.9847 120.7117 119.9598 119.3283 118.0455 120.9544 120.9569 120.7115 119.3286 119.9597 120.9246 119.0906 119.9847 118.6819 120.659 120.659 116.628 116.6283 112.9976 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 -0.0439 -179.8834 -179.935 0.2256 -0.0318 -179.9428 179.8583 -0.0528 0.1183 -177.5137 179.9588 2.3268 -0.1198 -179.9628 177.5121 -2.3308 -160.1269 -22.3713 22.3102 160.0658 0.047 179.9352 179.889 -0.2228 0.0302 179.9413 -179.857 0.0541 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. 0.00644 0.01049 0.01587 0.01778 0.01819 0.02151 0.02232 0.02506 0.02858 0.02916 0.03075 0.10662 0.11183 0.11416 0.11970 0.12195 0.12541 0.14125 0.18028 0.18863 0.19634 0.21315 0.32401 0.35635 0.35826 0.35925 0.35948 0.36279 0.38928 0.42172 0.46711 0.47497 0.47519 0.47838 0.49210 0.52449 Angle between quadratic step and forces= 75.43 degrees. 1 2 0.00015409 0.00000004 0.00000004 0.00000000 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 2.63277 2.64044 2.06701 2.66344 2.06755 2.66344 2.61102 2.63277 2.06756 2.64044 2.06701 2.06432 1.91369 1.91366 2.11053 2.07852 2.09413 2.10682 2.09369 2.08267 2.06028 2.11105 2.11110 2.10681 2.08268 2.09369 2.11053 2.07852 2.09413 2.07139 2.10590 2.10590 2.03554 2.03555 1.97218 -0.00077 -3.13956 -3.14046 0.00394 -0.00055 -3.14060 3.13912 -0.00092 0.00206 -3.09820 3.14087 0.04061 -0.00209 -3.14094 3.09817 -0.04068 -2.79474 -0.39045 0.38939 2.79368 0.00082 3.14046 3.13966 -0.00389 0.00053 3.14057 -3.13910 0.00094 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00000 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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00001 0.00004 0.00000 0.00003 0.00063 0.00043 0.00064 0.00044 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00001 0.00004 0.00000 0.00003 0.00063 0.00043 0.00064 0.00044 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00002 -0.00001 -0.00001 2.63277 2.64044 2.06701 2.66344 2.06755 2.66344 2.61112 2.63277 2.06755 2.64044 2.06701 2.06432 1.91370 1.91370 2.11053 2.07853 2.09413 2.10681 2.09370 2.08267 2.06030 2.11107 2.11107 2.10681 2.08267 2.09370 2.11053 2.07853 2.09413 2.07140 2.10589 2.10589 2.03550 2.03550 1.97213 -0.00079 -3.13960 -3.14046 0.00392 -0.00054 -3.14059 3.13911 -0.00093 0.00208 -3.09817 3.14090 0.04065 -0.00208 -3.14090 3.09817 -0.04065 -2.79412 -0.39002 0.39002 2.79412 0.00079 3.14046 3.13960 -0.00392 0.00054 3.14059 -3.13911 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.000650 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.036580e-09 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 1.3932 1.3973 1.0938 1.4094 1.0941 1.4094 1.3817 1.3932 1.0941 1.3973 1.0938 1.0924 1.0127 1.0127 -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 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 14 120.9246 119.0906 119.9847 120.7117 119.9598 119.3283 118.0455 120.9544 120.9569 120.7115 119.3286 119.9597 120.9246 119.0906 119.9847 118.6819 120.659 120.659 116.628 116.6283 112.9976 -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 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 -0.0439 -179.8834 -179.935 0.2256 -0.0318 -179.9428 179.8583 -0.0528 0.1183 -177.5137 179.9588 2.3268 -0.1198 -179.9628 177.5121 -2.3308 -160.1269 -22.3713 22.3102 160.0658 0.047 179.9352 179.889 -0.2228 0.0302 179.9413 -179.857 -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 25 270.8912139935 14 14 14 1.00e+00 60 F 0.000000 1.393200 0.000000 2.435818 1.409430 0.000000 2.784023 2.416814 1.409433 0.000000 2.403897 2.784022 2.435822 1.393204 0.000000 1.397263 2.427792 2.831119 2.427793 1.397260 0.000000 1.093815 2.149246 3.419582 3.877783 3.399807 2.162502 0.000000 2.158821 1.094100 2.166608 3.410577 3.878108 3.416245 2.471405 0.000000 3.878113 3.410582 2.166616 1.094104 2.158827 3.416248 4.971884 4.317665 0.000000 3.399807 3.877782 3.419585 2.149249 1.093815 2.162500 4.310607 4.971880 2.471409 0.000000 2.168485 3.418766 3.923511 3.418768 2.168483 1.092392 2.500970 4.318407 4.318411 2.500969 0.000000 3.700384 2.428761 1.381693 2.428793 3.700407 4.212181 4.575380 2.666397 2.666455 4.575413 5.304515 0.000000 4.469394 3.300727 2.046667 2.610059 3.989354 4.760105 5.415287 3.634182 2.431878 4.695111 5.837028 1.012682 0.000000 3.989425 2.610180 2.046659 3.300620 4.469317 4.760098 4.695225 2.432121 3.634014 5.415175 5.837021 1.012668 1.688886 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:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 5.6101247 2.5885803 1.7734049 1 -287.298905198 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=141170831. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.20D-14 2.22D-09 XBig12= 2.52D+02 8.30D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.20D-14 2.22D-09 XBig12= 4.25D+01 1.07D+00. 42 vectors produced by pass 2 Test12= 1.20D-14 2.22D-09 XBig12= 3.15D-01 7.29D-02. 42 vectors produced by pass 3 Test12= 1.20D-14 2.22D-09 XBig12= 6.39D-04 3.67D-03. 42 vectors produced by pass 4 Test12= 1.20D-14 2.22D-09 XBig12= 9.03D-07 1.31D-04. 30 vectors produced by pass 5 Test12= 1.20D-14 2.22D-09 XBig12= 7.18D-10 2.52D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 2.22D-09 XBig12= 6.27D-13 7.68D-08. 1 vectors produced by pass 7 Test12= 1.20D-14 2.22D-09 XBig12= 1.77D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 244 with 45 vectors. Isotropic polarizability for W= 0.000000 78.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT848.300S 2023-01-16T13:12:14.000 -32.2005 -16.2302 -0.0009 -0.0009 0.0007 12.9245 221.8805 348.4849 389.2315 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 221.8547 348.4821 389.2315 419.3812 467.9754 531.2167 537.6599 629.7931 711.4049 771.4388 833.2887 838.7825 894.8102 982.9913 1001.0367 1002.6610 1052.7811 1058.9397 1123.5285 1161.2095 1185.2002 1335.3847 1345.0419 1394.9461 1501.2509 1540.1746 1624.3957 1647.0684 1684.4823 3176.3241 3178.5644 3191.5181 3195.6258 3212.2202 3595.4292 3704.3524 3.5839 1.0330 2.8339 2.9794 1.2966 2.9771 4.3948 6.3030 1.7368 1.8987 1.2582 4.5858 1.5629 1.3485 5.2733 1.2860 2.0431 1.4928 1.2342 1.0625 1.1040 2.7545 1.2909 6.7734 2.6290 2.5932 1.2379 6.2225 5.8799 1.0863 1.0888 1.0920 1.0962 1.0994 1.0483 1.1002 0.1039 0.0739 0.2530 0.3087 0.1673 0.4950 0.7485 1.4730 0.5179 0.6657 0.5147 1.9009 0.7373 0.7677 3.1134 0.7617 1.3342 0.9863 0.9179 0.8441 0.9137 2.8941 1.3760 7.7656 3.4910 3.6244 1.9245 9.9458 9.8299 6.4574 6.4815 6.5534 6.5957 6.6838 7.9844 8.8954 6.7472 20.0018 0.2108 0.1152 376.1449 24.6578 11.2359 0.5448 31.4703 55.6450 0.0397 5.6235 10.2388 0.0018 1.5632 0.2636 6.6065 2.7570 8.4890 2.6576 11.1087 63.8231 0.0076 17.7333 0.5348 88.4048 78.6627 9.1047 202.3274 17.3191 1.6642 4.4991 33.3188 11.6125 50.4385 34.1360 -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 -0.32 0.00 0.00 0.04 0.00 -0.00 0.50 0.02 -0.00 0.23 -0.08 -0.00 0.39 -0.08 0.00 0.39 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.00 -0.02 -0.00 0.01 -0.02 0.02 0.01 0.00 0.01 0.00 0.01 -0.00 -0.02 0.01 -0.03 -0.02 -0.02 -0.08 0.02 -0.02 0.08 0.02 0.01 0.03 0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.06 0.26 -0.65 0.06 0.26 0.65 -0.08 0.02 -0.00 -0.05 -0.14 0.01 0.00 -0.16 0.00 0.05 -0.14 -0.01 0.08 0.02 0.00 0.00 0.07 0.00 -0.18 0.07 0.00 -0.15 -0.21 0.05 0.15 -0.21 -0.05 0.18 0.07 -0.00 0.00 0.14 0.00 -0.00 0.25 0.00 -0.34 0.35 0.26 0.34 0.35 -0.26 -0.00 -0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.00 -0.00 0.00 -0.21 0.00 -0.00 0.21 -0.00 -0.00 -0.00 0.00 -0.00 -0.47 0.01 0.00 0.43 -0.01 0.00 -0.43 -0.00 -0.00 0.47 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.08 -0.01 0.02 0.08 -0.01 -0.00 0.03 -0.00 0.01 0.01 -0.01 -0.00 -0.07 -0.00 -0.01 0.01 -0.01 0.00 0.03 -0.00 0.00 -0.05 -0.01 -0.00 0.12 -0.00 0.01 0.10 -0.00 -0.01 0.10 -0.01 0.00 0.12 -0.00 0.00 -0.07 0.06 0.00 -0.10 -0.22 -0.09 0.64 -0.22 0.09 0.64 -0.04 0.04 -0.12 -0.02 0.05 0.03 0.07 0.00 0.24 -0.02 -0.05 0.03 -0.04 -0.04 -0.12 -0.09 -0.00 0.17 0.01 0.01 -0.48 -0.08 0.02 -0.34 -0.08 -0.02 -0.34 0.01 -0.01 -0.48 -0.09 0.00 0.15 0.12 -0.00 -0.13 0.03 -0.06 0.21 0.03 0.06 0.21 -0.08 0.12 0.06 -0.04 0.13 -0.02 0.21 -0.00 -0.12 -0.04 -0.13 -0.02 -0.08 -0.12 0.06 -0.27 0.00 -0.08 0.07 0.03 0.24 -0.22 0.02 0.18 -0.22 -0.02 0.18 0.07 -0.03 0.24 -0.27 -0.00 -0.07 0.25 0.00 0.08 0.35 0.05 -0.22 0.35 -0.05 -0.22 0.27 0.24 -0.00 0.24 -0.19 -0.00 -0.00 -0.12 -0.00 -0.24 -0.19 0.00 -0.27 0.24 0.00 0.00 0.13 0.00 0.14 0.32 -0.00 0.10 -0.26 0.00 -0.10 -0.26 -0.00 -0.14 0.32 0.00 -0.00 -0.32 -0.00 -0.00 -0.07 0.00 0.04 -0.10 0.01 -0.04 -0.10 -0.01 -0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 -0.00 0.06 -0.00 -0.00 -0.15 0.00 -0.00 0.09 0.00 0.00 0.11 0.00 -0.00 0.52 0.00 0.00 0.52 0.00 -0.00 0.11 0.00 0.00 0.61 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.08 -0.00 0.00 0.22 -0.00 0.00 -0.08 -0.00 0.01 -0.00 0.01 0.00 -0.14 -0.01 -0.00 0.50 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.50 0.01 -0.00 0.65 0.01 -0.00 -0.04 0.03 -0.02 -0.00 0.03 0.02 -0.00 0.00 -0.00 -0.06 -0.00 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 0.09 -0.00 0.00 0.06 0.00 -0.00 0.00 0.01 -0.00 0.39 0.00 -0.00 0.58 -0.00 0.00 -0.58 -0.01 -0.00 -0.39 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.04 0.01 0.01 0.04 -0.16 -0.23 0.00 -0.08 -0.16 -0.01 0.04 -0.00 -0.01 -0.08 0.16 -0.01 -0.16 0.23 0.00 0.14 0.00 0.02 -0.43 -0.08 -0.03 -0.04 -0.16 0.07 -0.04 0.16 0.07 -0.43 0.08 -0.03 0.14 0.00 -0.10 0.26 0.00 0.01 0.32 0.00 -0.06 0.32 -0.00 -0.06 -0.01 -0.01 -0.01 -0.00 -0.01 0.12 0.00 -0.00 -0.11 -0.00 0.01 0.12 -0.01 0.01 -0.01 0.00 0.00 -0.09 -0.02 -0.00 0.01 -0.00 -0.00 -0.56 -0.00 0.00 -0.56 -0.02 0.00 0.01 0.01 0.00 0.57 0.01 0.00 0.03 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.10 -0.00 0.00 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.07 -0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.58 -0.00 -0.00 0.38 0.00 -0.00 -0.38 -0.00 -0.00 0.58 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.11 0.01 -0.14 0.34 -0.00 0.01 -0.00 -0.00 -0.14 -0.34 -0.00 -0.03 0.11 0.01 0.29 -0.00 -0.01 0.09 -0.16 -0.06 0.04 0.46 0.03 0.04 -0.46 0.03 0.09 0.16 -0.06 0.30 -0.00 0.06 -0.00 0.00 0.01 -0.00 0.02 -0.05 -0.00 -0.02 -0.05 -0.00 -0.00 -0.09 -0.00 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.09 0.01 -0.00 0.09 0.01 -0.01 0.54 0.01 0.02 -0.24 0.01 -0.02 -0.24 0.01 0.01 0.54 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.16 -0.00 -0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.07 0.01 0.00 0.02 -0.16 -0.00 0.19 0.00 -0.00 -0.32 0.36 0.01 -0.39 -0.19 -0.01 -0.39 0.19 -0.01 -0.32 -0.36 0.01 0.20 0.00 -0.00 0.02 0.00 0.00 0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.04 -0.05 0.00 0.05 -0.08 -0.00 -0.00 0.08 0.00 -0.05 -0.08 0.00 0.04 -0.05 -0.00 -0.00 0.06 0.00 -0.22 0.05 -0.00 0.17 -0.02 0.02 -0.17 -0.02 -0.02 0.22 0.05 0.00 -0.00 0.36 -0.00 -0.00 0.08 -0.00 0.54 -0.18 -0.11 -0.54 -0.18 0.11 -0.02 -0.03 0.00 0.07 0.00 -0.00 0.00 -0.02 -0.00 -0.07 0.00 0.00 0.02 -0.03 -0.00 0.00 0.05 -0.00 -0.11 0.02 -0.00 0.44 0.21 -0.00 -0.44 0.21 0.00 0.11 0.02 0.00 0.00 0.45 0.00 -0.00 -0.07 0.00 -0.35 0.10 0.07 0.35 0.10 -0.07 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.00 0.05 0.00 0.43 -0.24 -0.00 -0.18 -0.11 -0.00 0.18 -0.11 0.00 -0.43 -0.24 0.00 0.00 0.65 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.03 0.00 0.04 0.02 -0.00 -0.01 0.00 -0.00 0.04 -0.02 -0.00 -0.03 -0.03 0.00 -0.02 0.00 0.00 -0.42 0.25 -0.00 0.44 0.24 0.00 0.44 -0.24 0.00 -0.42 -0.25 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.05 -0.09 -0.00 0.10 0.05 -0.00 0.29 0.00 0.01 0.10 -0.05 -0.00 -0.05 0.09 -0.00 -0.02 0.00 0.00 -0.38 0.08 0.00 -0.33 -0.21 0.00 -0.33 0.21 0.00 -0.38 -0.08 0.00 -0.03 0.00 -0.00 -0.16 -0.00 -0.01 -0.33 0.08 0.01 -0.33 -0.08 0.01 0.04 -0.03 -0.00 0.05 0.03 0.00 -0.00 0.09 -0.00 -0.05 0.03 -0.00 -0.04 -0.03 0.00 0.00 -0.06 -0.00 -0.38 0.20 0.00 -0.40 -0.23 -0.00 0.40 -0.23 0.00 0.38 0.20 -0.00 0.00 0.35 0.00 0.00 -0.04 0.00 -0.17 0.05 0.03 0.17 0.05 -0.03 0.21 -0.15 -0.00 -0.23 -0.15 0.00 -0.00 0.34 -0.00 0.23 -0.15 -0.00 -0.21 -0.15 0.00 0.00 0.34 -0.00 -0.07 0.01 -0.00 0.12 0.04 -0.00 -0.12 0.04 0.00 0.07 0.01 0.00 0.00 -0.44 -0.00 0.00 -0.05 0.00 -0.32 0.10 0.08 0.32 0.10 -0.08 0.16 0.02 -0.00 -0.15 0.03 0.00 0.00 -0.15 0.00 0.15 0.03 -0.00 -0.16 0.02 0.00 0.00 -0.14 -0.00 -0.22 0.26 0.00 0.20 0.25 0.00 -0.20 0.25 -0.00 0.22 0.26 -0.00 0.00 0.59 -0.00 0.00 0.05 -0.00 0.18 -0.04 -0.03 -0.18 -0.04 0.03 -0.13 0.11 0.00 -0.06 -0.10 -0.00 0.21 0.00 0.01 -0.06 0.10 -0.00 -0.13 -0.11 0.00 0.12 0.00 -0.00 0.40 -0.18 -0.00 0.38 0.13 0.00 0.38 -0.13 0.00 0.40 0.18 -0.00 0.15 -0.00 -0.00 -0.05 -0.00 -0.00 -0.23 0.10 -0.02 -0.23 -0.10 -0.02 -0.04 0.01 0.00 0.03 0.00 0.00 0.03 0.00 -0.02 0.03 -0.00 0.00 -0.04 -0.01 0.00 0.02 -0.00 -0.00 0.04 -0.04 -0.00 -0.02 -0.02 -0.00 -0.02 0.02 -0.00 0.04 0.04 -0.00 0.03 0.00 0.00 -0.11 -0.00 -0.01 0.54 -0.41 0.17 0.54 0.41 0.17 0.10 -0.21 -0.00 0.09 0.20 -0.00 0.00 -0.36 -0.00 -0.09 0.20 0.00 -0.10 -0.21 0.00 0.00 0.37 0.00 -0.26 -0.04 0.00 -0.26 0.02 0.00 0.26 0.02 -0.00 0.26 -0.04 -0.00 0.00 -0.39 -0.00 -0.00 0.05 -0.00 0.21 -0.06 -0.04 -0.21 -0.05 0.04 -0.27 0.08 0.00 0.30 0.08 -0.00 -0.27 0.00 0.00 0.30 -0.08 -0.00 -0.27 -0.08 0.00 0.12 0.00 -0.00 0.20 -0.20 0.00 -0.25 -0.24 0.00 -0.25 0.24 0.00 0.20 0.20 0.00 0.14 -0.00 -0.00 0.09 0.00 0.01 -0.15 0.17 -0.11 -0.15 -0.17 -0.11 -0.02 -0.03 0.00 -0.02 0.04 0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.00 -0.02 0.03 0.00 0.02 -0.00 -0.00 0.21 0.37 -0.00 0.26 -0.46 -0.00 0.26 0.47 -0.00 0.21 -0.38 -0.00 -0.23 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.00 0.03 -0.05 -0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.17 -0.30 0.00 -0.30 0.54 0.00 0.30 0.54 -0.00 0.16 -0.29 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 -0.00 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.00 0.02 -0.03 -0.00 -0.04 0.00 0.00 -0.21 -0.36 0.00 0.22 -0.38 -0.00 0.22 0.38 -0.00 -0.21 0.36 0.00 0.51 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.05 0.00 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.03 -0.05 -0.00 0.00 0.00 -0.00 0.30 0.54 -0.00 -0.17 0.29 0.00 0.17 0.29 -0.00 -0.30 0.54 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 -0.07 0.00 0.00 0.18 0.32 -0.00 -0.06 0.10 0.00 -0.06 -0.10 0.00 0.18 -0.32 -0.00 0.83 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.03 0.32 0.60 0.20 0.32 -0.60 0.20 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.33 0.59 0.21 -0.33 0.59 -0.21 6 6 6 6 6 6 1 1 1 1 1 7 1 1 298.150 1.00000 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 1.00783 1.00783 93.05785 321.69360 697.19344 1017.67014 0.99998 1.0E-5 0.00646 -1.0E-5 1.0 -0.0 -0.00646 0.0 0.99998 asymmetric 1 0.26924 0.12423 0.08511 5.61012 2.58858 1.77340 307981.3 319.20 501.39 560.02 603.40 673.31 764.30 773.57 906.13 1023.55 1109.93 1198.92 1206.82 1287.43 1414.31 1440.27 1442.61 1514.72 1523.58 1616.51 1670.72 1705.24 1921.32 1935.22 2007.02 2159.97 2215.97 2337.14 2369.76 2423.59 4570.02 4573.25 4591.88 4597.79 4621.67 5173.02 5329.74 0.117304 0.123093 0.124038 0.088185 -287.181601 -287.175812 -287.174868 -287.210720 77.242 23.239 75.459 0.000 0.000 0.000 0.889 2.981 39.504 0.889 2.981 26.926 75.465 17.277 9.029 1 0.648 1.808 1.944 2 0.726 1.578 1.173 3 0.757 1.493 1.003 4 0.782 1.428 0.894 5 0.825 1.321 0.743 6 0.886 1.181 0.584 7 0.893 1.167 0.570 0.274067e-40 -40.562143 -93.397787 0.247652e+14 13.393843 30.840462 0.454178e-53 -53.342774 -122.826276 1 0.890895e+00 -0.050174 -0.115529 2 0.529958e+00 -0.275759 -0.634958 3 0.461498e+00 -0.335830 -0.773278 4 0.418884e+00 -0.377906 -0.870161 5 0.361047e+00 -0.442436 -1.018746 6 0.300720e+00 -0.521838 -1.201576 7 0.295326e+00 -0.529698 -1.219675 0.410405e+01 0.613212 1.411974 1 0.152161e+01 0.182304 0.419771 2 0.122860e+01 0.089410 0.205874 3 0.118043e+01 0.072039 0.165876 4 0.115228e+01 0.061556 0.141739 5 0.111673e+01 0.047948 0.110404 6 0.108347e+01 0.034815 0.080165 7 0.108070e+01 0.033707 0.077613 0.100000e+01 0.000000 0.000000 0.352845e+08 7.547583 17.378953 0.171020e+06 5.233047 12.049536 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -287.2989052 0. 0. 0. 3.924E-9 7.783E-6 0.1173039 0.1230934 -287.1758118 -287.1748676 -287.2107204 C01 [X(C6H7N1)] -0.700927 -0.4520147 -0.2173426 0.1644425 -0.1458575 0.1619465 0.003952 0.1122295 0.0960979 0.2190558 -0.0205746 0.0461008 -0.1341878 -0.0186446 0.056548 -0.4016876 -0.1875518 -0.3089196 -0.0834278 -0.0042281 -0.275464 0.6667096 0.5084602 0.6651767 0.5111331 0.2947348 0.4927782 0.6964164 0.5121011 0.8881011 -0.32345 -0.3173691 -0.2160908 0.0676257 0.0317992 0.1548427 -0.0538738 -0.1361004 -0.3055671 0.0473017 0.0575841 0.1530044 -0.0924999 0.2459167 0.0707221 0.0929097 0.1855399 0.0295686 -0.2211983 0.0984104 0.0133929 0.0982238 -0.315716 0.0258101 0.0111705 0.024444 -0.1749238 0.0942127 0.0385084 -0.0086841 0.0314314 -0.0942256 -0.0609371 -0.0119164 -0.0560994 0.0964695 -0.0292772 0.0802714 -0.0975947 0.0683352 0.0433998 0.0150652 -0.1036593 0.0225115 0.0716937 0.0927401 0.0127968 -0.0308759 0.0244487 -0.0960565 -0.0715532 -0.0283938 -0.0811921 0.089106 -0.0181904 0.0826628 -0.077959 0.0896255 0.0345756 0.0339646 -0.0759678 0.028345 0.0800707 0.0250937 -0.0378802 -0.1062099 -0.0378844 0.0423082 -0.0685432 -0.1061949 -0.0685396 0.0377283 -0.6604976 -0.3423918 -0.321788 -0.3714154 -0.4064551 -0.2983749 -0.6610231 -0.5082176 -1.3130413 0.1340811 -0.0210663 -0.1272129 0.0251927 0.1714545 0.0107478 0.011189 0.1126921 0.3551699 0.16222 0.0045155 -0.0636532 -0.0164807 0.1235868 -0.0917005 0.0937155 -0.0106818 0.3749877 79.9906782|-3.9941103|89.9593594|31.9962528|17.6405755|66.145643 -0.000000285 0.000001439 0.000002122 -0.000001467 0.000004094 0.000003067 0.000022885 0.000012796 0.000021746 0.000001964 -0.000000832 -0.000000846 0.000000502 -0.000001424 0.000001884 -0.000001112 -0.000000716 0.000000534 -0.000000731 -0.000000181 0.000001375 -0.000000926 0.000000081 -0.000001012 0.000000415 0.000001287 -0.000001389 -0.000000486 -0.000000371 0.000001195 -0.000001229 -0.000000698 0.000001934 -0.000004205 -0.000021097 -0.000022866 -0.000002082 -0.000003062 0.000000614 -0.000013242 0.000008685 -0.000008357 86.0709 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; Gaussian 16 16-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 C1[X(C6H7N)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid)#SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=aniline.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 min2-Cl2 wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "aniline.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 140 A 133 A 133 224 140 25 25 270.8912139935 14 14 14 1.00e+00 60 F 0.000000 1.393200 0.000000 2.435818 1.409430 0.000000 2.784023 2.416814 1.409433 0.000000 2.403897 2.784022 2.435822 1.393204 0.000000 1.397263 2.427792 2.831119 2.427793 1.397260 0.000000 1.093815 2.149246 3.419582 3.877783 3.399807 2.162502 0.000000 2.158821 1.094100 2.166608 3.410577 3.878108 3.416245 2.471405 0.000000 3.878113 3.410582 2.166616 1.094104 2.158827 3.416248 4.971884 4.317665 0.000000 3.399807 3.877782 3.419585 2.149249 1.093815 2.162500 4.310607 4.971880 2.471409 0.000000 2.168485 3.418766 3.923511 3.418768 2.168483 1.092392 2.500970 4.318407 4.318411 2.500969 0.000000 3.700384 2.428761 1.381693 2.428793 3.700407 4.212181 4.575380 2.666397 2.666455 4.575413 5.304515 0.000000 4.469394 3.300727 2.046667 2.610059 3.989354 4.760105 5.415287 3.634182 2.431878 4.695111 5.837028 1.012682 0.000000 3.989425 2.610180 2.046659 3.300620 4.469317 4.760098 4.695225 2.432121 3.634014 5.415175 5.837021 1.012668 1.688886 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:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 5.6101247 2.5885803 1.7734049 1 -287.298905198 -0.0000 PT451.500S 2023-01-16T13:12:23.000 GINC-C202-33 UVIQOSKI 2023-01-16T00:00:00.000 0 min2-Cl2 wfnstability 0 1 Version=ES64L-G16RevC.01 HF=-287.2989052 S2=0. S2-1=0. S2A=0. RMSD=6.364e-09 PG=C01 [X(C6H7N1)] 0 3.9314720239 1.6668780892 0.508051586 0 3.0599384993 1.058458329 -0.3926482594 0 3.2421364672 -0.2860724926 -0.7741378797 0 4.3269289998 -0.99204908 -0.2161747383 0 5.1917122457 -0.3726589848 0.6835601352 0 5.0057775814 0.9611684828 1.0559433585 0 3.7646104856 2.7114071542 0.7865269797 0 2.2249123446 1.6264902592 -0.8135122008 0 4.4883675044 -2.0367828677 -0.4981891174 0 6.0244278239 -0.9458465287 1.1012598769 0 5.6859439978 1.4422502382 1.7625224804 0 2.4115666367 -0.8793836415 -1.7053794473 0 2.3850009248 -1.8917055503 -1.7101432409 0 1.4991024649 -0.4590574068 -1.8327795329 Gaussian 16 16-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 C1[X(C6H7N)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=aniline.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 min2-Cl2 NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "aniline.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 140 A 133 A 133 224 140 25 25 270.8912139935 14 14 14 1.00e+00 60 F 0.000000 1.393200 0.000000 2.435818 1.409430 0.000000 2.784023 2.416814 1.409433 0.000000 2.403897 2.784022 2.435822 1.393204 0.000000 1.397263 2.427792 2.831119 2.427793 1.397260 0.000000 1.093815 2.149246 3.419582 3.877783 3.399807 2.162502 0.000000 2.158821 1.094100 2.166608 3.410577 3.878108 3.416245 2.471405 0.000000 3.878113 3.410582 2.166616 1.094104 2.158827 3.416248 4.971884 4.317665 0.000000 3.399807 3.877782 3.419585 2.149249 1.093815 2.162500 4.310607 4.971880 2.471409 0.000000 2.168485 3.418766 3.923511 3.418768 2.168483 1.092392 2.500970 4.318407 4.318411 2.500969 0.000000 3.700384 2.428761 1.381693 2.428793 3.700407 4.212181 4.575380 2.666397 2.666455 4.575413 5.304515 0.000000 4.469394 3.300727 2.046667 2.610059 3.989354 4.760105 5.415287 3.634182 2.431878 4.695111 5.837028 1.012682 0.000000 3.989425 2.610180 2.046659 3.300620 4.469317 4.760098 4.695225 2.432121 3.634014 5.415175 5.837021 1.012668 1.688886 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:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 5.6101247 2.5885803 1.7734049 2 -287.298905198 0.0000 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 13 13 13 13 13 13 1 1 1 1 1 14 1 1 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT419.300S 2023-01-16T13:12:35.000 -14.32359 -10.21489 -10.17406 -10.17405 -10.16822 -10.16821 -10.16350 -0.91508 -0.83083 -0.73714 -0.71834 -0.60742 -0.59479 -0.52535 -0.50913 -0.47504 -0.43002 -0.42810 -0.41532 -0.38815 -0.35717 -0.33850 -0.31569 -0.25525 -0.20737 -0.00626 0.01062 0.07052 0.08336 0.10121 0.13315 0.13867 0.15984 0.17134 0.17205 0.26271 0.29595 0.29595 0.29969 0.32613 0.37266 0.41512 0.41801 0.42565 0.44377 0.48014 0.49971 0.50914 0.52243 0.54487 0.55098 0.55317 0.57792 0.61021 0.62390 0.64425 0.66186 0.67991 0.69979 0.70476 0.72146 0.72926 0.74457 0.75995 0.77570 0.79362 0.82171 0.83505 0.90210 0.91983 0.97959 1.01313 1.06820 1.15702 1.17145 1.24442 1.24805 1.25844 1.27421 1.28085 1.30548 1.32732 1.49969 1.52196 1.64346 1.66164 1.66564 1.71327 1.73171 1.73737 1.74858 1.75751 1.76369 1.78798 1.79329 1.80867 1.86360 1.88497 1.91901 1.94713 1.97853 1.98437 2.02902 2.10362 2.12884 2.13450 2.14009 2.14093 2.18712 2.25318 2.30760 2.31448 2.31697 2.33951 2.34283 2.51151 2.54158 2.59190 2.61804 2.64786 2.72577 2.72935 2.78306 2.85774 2.87510 2.92684 2.93135 3.04286 3.10374 3.19160 3.21645 3.47822 3.64989 -14.32359 -10.21489 -10.17406 -10.17405 -10.16822 -10.16821 -10.16350 -0.91508 -0.83083 -0.73714 -0.71834 -0.60742 -0.59479 -0.52535 -0.50913 -0.47504 -0.43002 -0.42810 -0.41532 -0.38815 -0.35717 -0.33850 -0.31569 -0.25525 -0.20737 -0.00626 0.01062 0.07052 0.08336 0.10121 0.13315 0.13867 0.15984 0.17134 0.17205 0.26271 0.29595 0.29595 0.29969 0.32613 0.37266 0.41512 0.41801 0.42565 0.44377 0.48014 0.49971 0.50914 0.52243 0.54487 0.55098 0.55317 0.57792 0.61021 0.62390 0.64425 0.66186 0.67991 0.69979 0.70476 0.72146 0.72926 0.74457 0.75995 0.77570 0.79362 0.82171 0.83505 0.90210 0.91983 0.97959 1.01313 1.06820 1.15702 1.17145 1.24442 1.24805 1.25844 1.27421 1.28085 1.30548 1.32732 1.49969 1.52196 1.64346 1.66164 1.66564 1.71327 1.73171 1.73737 1.74858 1.75751 1.76369 1.78798 1.79329 1.80867 1.86360 1.88497 1.91901 1.94713 1.97853 1.98437 2.02902 2.10362 2.12884 2.13450 2.14009 2.14093 2.18712 2.25318 2.30760 2.31448 2.31697 2.33951 2.34283 2.51151 2.54158 2.59190 2.61804 2.64786 2.72577 2.72935 2.78306 2.85774 2.87510 2.92684 2.93135 3.04286 3.10374 3.19160 3.21645 3.47822 3.64989 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.9781 0.0004 0.9415 2.1907 -32.8083 -36.3406 -46.0132 0.0014 2.8441 -0.0012 5.5791 2.0467 -7.6258 0.0014 2.8441 -0.0012 24.1057 0.0008 0.6883 6.0790 0.0041 8.3953 3.4918 -0.0004 0.5845 -0.0038 -469.3067 -280.3460 -49.9784 0.0123 24.3263 0.0026 -0.0000 2.2967 -0.0011 -120.0114 -112.2566 -65.0832 -0.0105 1.9183 -0.0011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-33 UVIQOSKI 2023-01-16T00:00:00.000 0 min2-Cl2 NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-287.2989052 S2=0. S2-1=0. S2A=0. RMSD=7.213e-09 Dipole=-0.7009273,-0.4520132,-0.2173424 Quadrupole=1.6823669,1.9702675,-3.6526344,0.4433931,3.9969351,2.0260551 PG=C01 [X(C6H7N1)] 0 3.9314720239 1.6668780892 0.508051586 0 3.0599384993 1.058458329 -0.3926482594 0 3.2421364672 -0.2860724926 -0.7741378797 0 4.3269289998 -0.99204908 -0.2161747383 0 5.1917122457 -0.3726589848 0.6835601352 0 5.0057775814 0.9611684828 1.0559433585 0 3.7646104856 2.7114071542 0.7865269797 0 2.2249123446 1.6264902592 -0.8135122008 0 4.4883675044 -2.0367828677 -0.4981891174 0 6.0244278239 -0.9458465287 1.1012598769 0 5.6859439978 1.4422502382 1.7625224804 0 2.4115666367 -0.8793836415 -1.7053794473 0 2.3850009248 -1.8917055503 -1.7101432409 0 1.4991024649 -0.4590574068 -1.8327795329 Gaussian 16 16-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 C1[X(C6H7N)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.0709 AuxInfo=1/0/N:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=aniline.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 min2-Cl2 wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "aniline.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 140 A 133 A 133 224 140 25 25 270.8912139935 14 14 14 1.00e+00 60 F 0.000000 1.393200 0.000000 2.435818 1.409430 0.000000 2.784023 2.416814 1.409433 0.000000 2.403897 2.784022 2.435822 1.393204 0.000000 1.397263 2.427792 2.831119 2.427793 1.397260 0.000000 1.093815 2.149246 3.419582 3.877783 3.399807 2.162502 0.000000 2.158821 1.094100 2.166608 3.410577 3.878108 3.416245 2.471405 0.000000 3.878113 3.410582 2.166616 1.094104 2.158827 3.416248 4.971884 4.317665 0.000000 3.399807 3.877782 3.419585 2.149249 1.093815 2.162500 4.310607 4.971880 2.471409 0.000000 2.168485 3.418766 3.923511 3.418768 2.168483 1.092392 2.500970 4.318407 4.318411 2.500969 0.000000 3.700384 2.428761 1.381693 2.428793 3.700407 4.212181 4.575380 2.666397 2.666455 4.575413 5.304515 0.000000 4.469394 3.300727 2.046667 2.610059 3.989354 4.760105 5.415287 3.634182 2.431878 4.695111 5.837028 1.012682 0.000000 3.989425 2.610180 2.046659 3.300620 4.469317 4.760098 4.695225 2.432121 3.634014 5.415175 5.837021 1.012668 1.688886 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:6,1,5,2,4,3,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14C3C3C3C3C3C3HHHHHNHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;/rC:;;;;;;;;;;;;;; 5.6101247 2.5885803 1.7734049 1 -287.298905198 -0.0000 alpha 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.323593 -10.214893 -10.174063 -10.174048 -10.168222 -10.168214 -10.163504 -0.915082 -0.830831 -0.737143 -0.718337 -0.607420 -0.594790 -0.525352 -0.509133 -0.475044 -0.430025 -0.428096 -0.415320 -0.388147 -0.357166 -0.338498 -0.315687 -0.255247 -0.207366 -0.006260 0.010621 0.070521 0.083360 0.101206 0.133153 0.138670 0.159836 0.171336 0.172045 0.262714 0.295947 0.295952 0.299692 0.326131 0.372659 0.415121 0.418007 0.425649 0.443771 0.480144 0.499712 0.509137 0.522431 0.544867 0.550983 0.553168 0.577921 0.610209 0.623901 0.644253 0.661863 0.679910 0.699787 0.704757 0.721458 0.729260 0.744571 0.759952 0.775696 0.793615 0.821707 0.835047 0.902102 0.919830 0.979593 1.013130 1.068200 1.157022 1.171451 1.244419 1.248055 1.258441 1.274213 1.280848 1.305482 1.327316 1.499685 1.521962 1.643456 1.661640 1.665638 1.713271 1.731715 1.737366 1.748576 1.757506 1.763694 1.787983 1.793285 1.808668 1.863598 1.884967 1.919013 1.947126 1.978531 1.984374 2.029019 2.103623 2.128839 2.134500 2.140087 2.140930 2.187116 2.253185 2.307599 2.314482 2.316974 2.339511 2.342833 2.511506 2.541585 2.591903 2.618043 2.647857 2.725771 2.729352 2.783057 2.857738 2.875097 2.926837 2.931353 3.042861 3.103743 3.191603 3.216454 3.478225 3.649892 21.755930 15.746058 15.747940 15.748157 15.744677 15.744827 15.746147 1.960549 1.681602 1.710582 1.804348 1.453531 1.607031 1.142321 1.387542 1.415396 1.293405 1.496222 1.220779 1.049289 1.410027 1.378371 1.251895 1.111515 1.426286 1.321495 1.472452 0.831497 0.891465 0.783204 0.854032 0.827574 1.652971 1.034602 0.963085 1.834581 1.188872 1.483587 1.415149 1.637513 1.929300 1.378598 1.720886 1.344284 1.886606 1.867615 1.752098 1.590350 1.914371 1.885969 1.902001 1.990573 2.433060 2.068140 2.094743 2.481849 2.443979 2.355541 2.109429 2.663903 2.759378 2.544750 2.502301 2.770181 2.721621 2.814184 2.729882 3.324941 2.615313 2.554483 2.333765 2.090821 2.253506 2.750276 2.108273 2.142625 2.391919 2.213177 2.303770 2.243214 2.264624 2.374038 2.539056 2.459399 2.707523 2.470248 2.727053 2.713648 2.638036 2.982031 2.747113 2.925752 2.884552 2.936907 2.776052 2.950792 2.886546 3.083998 2.923445 2.885183 2.946375 3.084828 3.326058 3.248786 3.474169 3.534849 3.418015 3.563388 3.739610 3.612185 3.658972 3.576189 3.831429 4.070747 3.482084 3.696803 4.151877 4.374678 4.397418 4.043691 4.589458 4.631344 4.356265 4.588007 4.707555 4.673553 4.812722 4.990928 4.900229 5.019934 5.141502 5.385779 5.417425 beta 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.323593 -10.214893 -10.174063 -10.174048 -10.168222 -10.168214 -10.163504 -0.915082 -0.830831 -0.737143 -0.718337 -0.607420 -0.594790 -0.525352 -0.509133 -0.475044 -0.430025 -0.428096 -0.415320 -0.388147 -0.357166 -0.338498 -0.315687 -0.255247 -0.207366 -0.006260 0.010621 0.070521 0.083360 0.101206 0.133153 0.138670 0.159836 0.171336 0.172045 0.262714 0.295947 0.295952 0.299692 0.326131 0.372659 0.415121 0.418007 0.425649 0.443771 0.480144 0.499712 0.509137 0.522431 0.544867 0.550983 0.553168 0.577921 0.610209 0.623901 0.644253 0.661863 0.679910 0.699787 0.704757 0.721458 0.729260 0.744571 0.759952 0.775696 0.793615 0.821707 0.835047 0.902102 0.919830 0.979593 1.013130 1.068200 1.157022 1.171451 1.244419 1.248055 1.258441 1.274213 1.280848 1.305482 1.327316 1.499685 1.521962 1.643456 1.661640 1.665638 1.713271 1.731715 1.737366 1.748576 1.757506 1.763694 1.787983 1.793285 1.808668 1.863598 1.884967 1.919013 1.947126 1.978531 1.984374 2.029019 2.103623 2.128839 2.134500 2.140087 2.140930 2.187116 2.253185 2.307599 2.314482 2.316974 2.339511 2.342833 2.511506 2.541585 2.591903 2.618043 2.647857 2.725771 2.729352 2.783057 2.857738 2.875097 2.926837 2.931353 3.042861 3.103743 3.191603 3.216454 3.478225 3.649892 21.755930 15.746058 15.747940 15.748157 15.744677 15.744827 15.746147 1.960549 1.681602 1.710582 1.804348 1.453531 1.607031 1.142321 1.387542 1.415396 1.293405 1.496222 1.220779 1.049289 1.410027 1.378371 1.251895 1.111515 1.426286 1.321495 1.472452 0.831497 0.891465 0.783204 0.854032 0.827574 1.652971 1.034602 0.963085 1.834581 1.188872 1.483587 1.415149 1.637513 1.929300 1.378598 1.720886 1.344284 1.886606 1.867615 1.752098 1.590350 1.914371 1.885969 1.902001 1.990573 2.433060 2.068140 2.094743 2.481849 2.443979 2.355541 2.109429 2.663903 2.759378 2.544750 2.502301 2.770181 2.721621 2.814184 2.729882 3.324941 2.615313 2.554483 2.333765 2.090821 2.253506 2.750276 2.108273 2.142625 2.391919 2.213177 2.303770 2.243214 2.264624 2.374038 2.539056 2.459399 2.707523 2.470248 2.727053 2.713648 2.638036 2.982031 2.747113 2.925752 2.884552 2.936907 2.776052 2.950792 2.886546 3.083998 2.923445 2.885183 2.946375 3.084828 3.326058 3.248786 3.474169 3.534849 3.418015 3.563388 3.739610 3.612185 3.658972 3.576189 3.831429 4.070747 3.482084 3.696803 4.151877 4.374678 4.397418 4.043691 4.589458 4.631344 4.356265 4.588007 4.707555 4.673553 4.812722 4.990928 4.900229 5.019934 5.141502 5.385779 5.417425 2.840688528523D+02 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 13 13 13 13 13 13 1 1 1 1 1 14 1 1 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT82.600S 2023-01-16T13:12:37.000 -14.32359 -10.21489 -10.17406 -10.17405 -10.16822 -10.16821 -10.16350 -0.91508 -0.83083 -0.73714 -0.71834 -0.60742 -0.59479 -0.52535 -0.50913 -0.47504 -0.43002 -0.42810 -0.41532 -0.38815 -0.35717 -0.33850 -0.31569 -0.25525 -0.20737 -0.00626 0.01062 0.07052 0.08336 0.10121 0.13315 0.13867 0.15984 0.17134 0.17205 0.26271 0.29595 0.29595 0.29969 0.32613 0.37266 0.41512 0.41801 0.42565 0.44377 0.48014 0.49971 0.50914 0.52243 0.54487 0.55098 0.55317 0.57792 0.61021 0.62390 0.64425 0.66186 0.67991 0.69979 0.70476 0.72146 0.72926 0.74457 0.75995 0.77570 0.79362 0.82171 0.83505 0.90210 0.91983 0.97959 1.01313 1.06820 1.15702 1.17145 1.24442 1.24805 1.25844 1.27421 1.28085 1.30548 1.32732 1.49969 1.52196 1.64346 1.66164 1.66564 1.71327 1.73171 1.73737 1.74858 1.75751 1.76369 1.78798 1.79329 1.80867 1.86360 1.88497 1.91901 1.94713 1.97853 1.98437 2.02902 2.10362 2.12884 2.13450 2.14009 2.14093 2.18712 2.25318 2.30760 2.31448 2.31697 2.33951 2.34283 2.51151 2.54158 2.59190 2.61804 2.64786 2.72577 2.72935 2.78306 2.85774 2.87510 2.92684 2.93135 3.04286 3.10374 3.19160 3.21645 3.47822 3.64989 -14.32359 -10.21489 -10.17406 -10.17405 -10.16822 -10.16821 -10.16350 -0.91508 -0.83083 -0.73714 -0.71834 -0.60742 -0.59479 -0.52535 -0.50913 -0.47504 -0.43002 -0.42810 -0.41532 -0.38815 -0.35717 -0.33850 -0.31569 -0.25525 -0.20737 -0.00626 0.01062 0.07052 0.08336 0.10121 0.13315 0.13867 0.15984 0.17134 0.17205 0.26271 0.29595 0.29595 0.29969 0.32613 0.37266 0.41512 0.41801 0.42565 0.44377 0.48014 0.49971 0.50914 0.52243 0.54487 0.55098 0.55317 0.57792 0.61021 0.62390 0.64425 0.66186 0.67991 0.69979 0.70476 0.72146 0.72926 0.74457 0.75995 0.77570 0.79362 0.82171 0.83505 0.90210 0.91983 0.97959 1.01313 1.06820 1.15702 1.17145 1.24442 1.24805 1.25844 1.27421 1.28085 1.30548 1.32732 1.49969 1.52196 1.64346 1.66164 1.66564 1.71327 1.73171 1.73737 1.74858 1.75751 1.76369 1.78798 1.79329 1.80867 1.86360 1.88497 1.91901 1.94713 1.97853 1.98437 2.02902 2.10362 2.12884 2.13450 2.14009 2.14093 2.18712 2.25318 2.30760 2.31448 2.31697 2.33951 2.34283 2.51151 2.54158 2.59190 2.61804 2.64786 2.72577 2.72935 2.78306 2.85774 2.87510 2.92684 2.93135 3.04286 3.10374 3.19160 3.21645 3.47822 3.64989 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.9781 0.0004 0.9415 2.1907 -32.8083 -36.3406 -46.0132 0.0014 2.8441 -0.0012 5.5791 2.0467 -7.6258 0.0014 2.8441 -0.0012 24.1057 0.0008 0.6883 6.0790 0.0041 8.3953 3.4918 -0.0004 0.5845 -0.0038 -469.3067 -280.3460 -49.9784 0.0123 24.3263 0.0026 -0.0000 2.2967 -0.0011 -120.0114 -112.2566 -65.0832 -0.0105 1.9183 -0.0011 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-33 UVIQOSKI 2023-01-16T00:00:00.000 0 min2-Cl2 wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-287.2989052 S2=0. S2-1=0. S2A=0. RMSD=1.119e-09 Dipole=-0.7009273,-0.4520139,-0.2173428 Quadrupole=1.6823672,1.9702669,-3.6526341,0.4433925,3.9969351,2.0260544 PG=C01 [X(C6H7N1)] 0 3.9314720239 1.6668780892 0.508051586 0 3.0599384993 1.058458329 -0.3926482594 0 3.2421364672 -0.2860724926 -0.7741378797 0 4.3269289998 -0.99204908 -0.2161747383 0 5.1917122457 -0.3726589848 0.6835601352 0 5.0057775814 0.9611684828 1.0559433585 0 3.7646104856 2.7114071542 0.7865269797 0 2.2249123446 1.6264902592 -0.8135122008 0 4.4883675044 -2.0367828677 -0.4981891174 0 6.0244278239 -0.9458465287 1.1012598769 0 5.6859439978 1.4422502382 1.7625224804 0 2.4115666367 -0.8793836415 -1.7053794473 0 2.3850009248 -1.8917055503 -1.7101432409 0 1.4991024649 -0.4590574068 -1.8327795329