Gaussian 16 GINC-C203-45 UVIQOSKI cis-8-t optimization ES64L-G16RevC.01 20-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 60 62 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 3 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.1;;;;;/rA:20HHMoClO1OClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/255705/uviqoski.CjOlaZBNrY/Gau-269993.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/255705/uviqoski.CjOlaZBNrY/" Mem=211Gb NProcShared=64 Chk=cis-8-t.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 cis-8-t optimization Add virtual bond connecting atoms H16 and O5 Dist= 4.56D+00. Add virtual bond connecting atoms O6 and Mo3 Dist= 5.39D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 5 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 16 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9812 0.9815 2.3773 1.6525 2.8517 2.3799 2.4111 1.3989 1.4285 1.093 1.4117 1.0916 1.4092 1.431 1.3957 1.0912 1.4075 1.0927 1.093 1.2199 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 6 3 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 5 10 3 3 3 3 3 3 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 19 5 6 7 6 7 7 16 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 11 20 118.065 85.1956 124.3158 101.3133 117.5546 86.7361 108.2019 109.8882 116.1081 117.0972 119.7327 120.1113 120.156 118.6762 122.7451 118.5787 121.481 123.1593 115.3596 120.151 116.9954 122.8531 118.9477 120.2869 120.7654 121.0107 119.516 119.4732 111.1941 116.5244 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 6 7 4 4 5 5 7 7 3 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 10 12 11 11 17 17 3 3 3 3 3 3 3 3 3 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 5 5 5 6 6 6 6 6 6 16 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 16 16 13 13 13 13 16 16 16 1 2 1 2 1 2 11 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 5 5 8 18 8 18 -88.1923 -178.7578 89.0131 -3.5877 128.9676 114.1014 -113.3434 -128.4394 4.1159 73.2362 -0.083 179.8968 179.9292 -0.091 0.2634 -179.8645 -179.7489 0.1232 -0.1583 179.9992 179.861 0.0185 0.2254 179.9598 -179.9205 -0.1861 -2.3705 177.7781 -0.0439 179.8779 -179.7623 0.1596 -74.1457 105.581 -0.1976 179.9303 179.8809 0.0088 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|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 259 A 242 A 438 259 1056.6497429653 20 1.00e+00 60 F Berny optimization. local minimum Step number 86 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00218 0.00297 0.00353 0.00998 0.01604 0.01801 0.01867 0.02098 0.02302 0.02510 0.02627 0.02792 0.02840 0.02919 0.03804 0.06551 0.07007 0.07642 0.08470 0.10251 0.10572 0.10764 0.11015 0.11735 0.12006 0.12723 0.13595 0.17338 0.17917 0.18642 0.18803 0.20611 0.25896 0.28742 0.31265 0.32257 0.36201 0.36293 0.36428 0.36818 0.38136 0.40668 0.42030 0.45630 0.47277 0.49860 0.50364 0.51689 0.58854 0.67011 1.17554 2.17145 11.11182 -6.28220104e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.83303 1.83309 4.45296 3.13989 4.12100 4.45343 5.77166 2.62366 2.64846 2.06545 2.67171 2.06128 2.67138 2.57807 2.62396 2.06293 2.64772 2.06494 2.06450 2.46304 1.82330 1.40572 2.57348 1.73179 1.82316 1.40331 1.75310 1.93011 2.09078 2.08906 2.10599 2.08458 2.09262 2.08003 2.12368 2.07948 2.10085 2.11726 2.06507 2.08305 2.08102 2.11912 2.10304 2.08604 2.09410 2.09341 2.09451 2.09527 2.16820 2.14648 -1.69735 -3.13774 1.70758 0.09762 2.58402 1.90002 -1.89677 -2.58122 -0.09482 -0.00358 0.00003 3.14142 -3.14144 -0.00005 0.00002 -3.14151 3.14150 -0.00003 -0.00006 3.14123 -3.14146 -0.00017 0.00004 3.14151 -3.14126 0.00022 -0.00008 3.14121 0.00001 3.14154 -3.14146 0.00007 0.00013 -3.14158 -0.00005 3.14148 -3.14157 -0.00004 0.00001 0.00000 0.00001 -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 -0.00002 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00026 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00011 -0.00001 -0.00004 0.00004 0.00013 -0.00003 -0.00001 -0.00001 0.00013 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00044 -0.00031 -0.00044 -0.00021 -0.00003 -0.00025 -0.00007 -0.00019 -0.00001 0.00027 -0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00008 -0.00001 0.00004 -0.00001 0.00000 -0.00007 -0.00005 -0.00017 -0.00011 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00005 -0.00000 0.00002 -0.00001 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 -0.00002 0.00000 0.00003 -0.00001 0.00004 0.00000 -0.00007 -0.00003 -0.00000 -0.00002 0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00001 0.00016 0.00011 0.00018 -0.00017 -0.00012 -0.00017 -0.00011 -0.00018 -0.00013 0.00007 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00005 -0.00000 -0.00003 0.00003 0.00001 0.00005 0.00003 0.00012 0.00010 -0.00001 -0.00001 0.00001 0.00001 -0.00017 -0.00018 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00005 -0.00000 0.00001 -0.00004 0.00028 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00008 -0.00002 -0.00000 0.00004 0.00006 -0.00006 -0.00001 -0.00002 0.00018 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00004 -0.00028 -0.00020 -0.00026 -0.00038 -0.00015 -0.00042 -0.00019 -0.00037 -0.00014 0.00034 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00017 -0.00017 0.00000 0.00001 0.00000 0.00001 1.83303 1.83308 4.45301 3.13989 4.12101 4.45339 5.77194 2.62366 2.64846 2.06545 2.67171 2.06128 2.67139 2.57808 2.62395 2.06292 2.64773 2.06494 2.06450 2.46301 1.82327 1.40564 2.57346 1.73178 1.82320 1.40337 1.75305 1.93009 2.09076 2.08924 2.10599 2.08458 2.09262 2.08004 2.12367 2.07948 2.10084 2.11725 2.06510 2.08306 2.08096 2.11917 2.10304 2.08605 2.09410 2.09341 2.09451 2.09527 2.16822 2.14644 -1.69763 -3.13794 1.70731 0.09724 2.58387 1.89960 -1.89695 -2.58159 -0.09495 -0.00325 0.00003 3.14143 -3.14145 -0.00005 0.00003 -3.14151 3.14151 -0.00003 -0.00007 3.14125 -3.14147 -0.00015 0.00006 3.14153 -3.14128 0.00019 -0.00013 3.14120 0.00000 3.14153 -3.14147 0.00006 -0.00003 3.14143 -0.00004 3.14149 -3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.000657 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.542587e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 5 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 16 9 13 14 10 15 11 19 12 16 13 17 18 20 0.97 0.97 2.3564 1.6616 2.1807 2.3567 3.0542 1.3884 1.4015 1.093 1.4138 1.0908 1.4136 1.3643 1.3885 1.0917 1.4011 1.0927 1.0925 1.3034 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 6 3 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 5 10 3 3 3 3 3 3 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 19 5 6 7 6 7 7 16 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 11 20 104.4673 80.5419 147.4494 99.224 104.4595 80.4037 100.4454 110.5869 119.7928 119.6944 120.6642 119.4376 119.8982 119.1772 121.6777 119.1452 120.3697 121.3103 118.32 119.3498 119.2337 121.4165 120.4956 119.5213 119.9832 119.9436 120.0065 120.05 124.2287 122.9843 -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|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 4 6 7 4 4 5 5 7 7 3 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 10 12 11 11 17 3 3 3 3 3 3 3 3 3 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 5 5 5 6 6 6 6 6 6 16 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 16 16 13 13 13 16 16 16 1 2 1 2 1 2 11 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 5 5 8 18 8 -97.2508 -179.7793 97.8369 5.5933 148.0536 108.8631 -108.6767 -147.8928 -5.4325 -0.2054 0.0018 179.99 -179.9913 -0.0031 0.0013 -179.9951 179.9944 -0.002 -0.0037 179.979 -179.9922 -0.0095 0.0024 179.9955 -179.9808 0.0124 -0.0047 179.9783 0.0008 179.9972 -179.9922 0.0041 0.0076 180.0007 -0.0026 179.9938 -179.999 -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|-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 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.1;;;;;/rA:20HHMoClO1OClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.606615 0.000000 3.399639 3.412516 0.000000 3.425671 4.311186 2.377254 0.000000 4.193234 4.199624 1.652513 3.475427 0.000000 0.981181 0.981475 2.851700 3.556396 3.565377 0.000000 4.351409 3.503414 2.379933 4.206486 3.468936 3.608801 0.000000 8.002944 8.694824 5.511643 4.973908 5.256605 7.881343 7.346068 0.000000 7.222698 7.799179 4.541680 4.057903 4.617095 7.061166 6.176485 1.398926 0.000000 6.535008 6.879314 3.491714 3.740158 3.444020 6.207096 5.022090 2.417670 1.411682 0.000000 6.724576 6.977027 3.689495 4.455020 2.984363 6.289548 5.304792 2.819018 2.461023 1.409250 0.000000 7.557481 7.965330 4.836678 5.308746 3.904194 7.198648 6.630600 2.468507 2.847493 2.431018 1.395706 0.000000 8.149580 8.763076 5.628175 5.525871 4.949760 7.936325 7.535136 1.428530 2.445389 2.784821 2.414682 1.407500 0.000000 8.703675 9.510775 6.422339 5.570441 6.261211 8.675104 8.270194 1.092956 2.164636 3.414473 3.911871 3.454426 2.191786 0.000000 7.354996 7.968209 4.843467 4.004611 5.252775 7.272040 6.290929 2.191001 1.091577 2.158394 3.434401 3.938098 3.455113 2.537825 0.000000 6.459874 6.481389 3.321655 4.665057 2.411102 5.887589 4.672042 3.908313 3.422674 2.138384 1.091181 2.188848 3.426116 5.001263 4.292511 0.000000 7.958042 8.292892 5.363823 6.081904 4.150369 7.542581 7.107658 3.461637 3.940209 3.423742 2.163411 1.092717 2.179113 4.360449 5.030749 2.538891 0.000000 8.941812 9.623083 6.600656 6.422688 5.806638 8.765154 8.568388 2.184896 3.430886 3.877797 3.404403 2.165521 1.092985 2.516068 4.360267 4.337031 2.504249 0.000000 6.020300 6.137903 2.810700 3.417240 3.291173 5.615159 3.821553 3.754254 2.500120 1.431025 2.400268 3.696725 4.212901 4.656602 2.727109 2.537826 4.563341 5.305669 0.000000 6.179983 6.372200 3.332755 3.323008 4.227026 5.898867 4.058120 4.142903 2.749855 2.257287 3.499201 4.681722 4.929479 4.844269 2.467366 3.752602 5.633890 6.005507 1.219944 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.1;;;;;/rA:20HHMoClO1OClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8028835 0.2711407 0.2668366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.594852 0.000000 2.792590 2.791483 0.000000 2.719278 3.822038 2.356406 0.000000 3.587534 3.585505 1.661557 3.204641 0.000000 0.969996 0.970027 2.180739 2.935884 2.945848 0.000000 3.817588 2.712322 2.356653 4.524190 3.204693 2.931888 0.000000 8.320574 8.321692 5.729657 6.403823 6.130485 7.854703 6.416499 0.000000 6.987260 6.987654 4.454391 5.181029 5.073442 6.532837 5.190396 1.388382 0.000000 6.066050 6.066349 3.380262 4.365163 3.730761 5.548548 4.375346 2.416678 1.413807 0.000000 6.750418 6.751509 4.036350 5.072048 3.777691 6.187787 5.086423 2.805371 2.453185 1.413635 0.000000 8.125691 8.127392 5.415736 6.317914 5.123557 7.574154 6.334561 2.426448 2.809018 2.418796 1.388537 0.000000 8.829581 8.831266 6.137039 6.901727 6.160119 8.316534 6.917615 1.401503 2.424165 2.792553 2.421927 1.401115 0.000000 9.099866 9.100996 6.602358 7.161829 7.139088 8.669702 7.173712 1.092991 2.147987 3.408387 3.898342 3.416461 2.164707 0.000000 6.784665 6.784460 4.491218 5.076805 5.434127 6.393879 5.082084 2.169787 1.090782 2.165823 3.434135 3.899559 3.422563 2.498484 0.000000 6.349566 6.350614 3.732183 4.880578 3.054230 5.758843 4.894831 3.896828 3.435596 2.167346 1.091655 2.167946 3.419994 4.989819 4.323988 0.000000 8.779338 8.781411 6.111183 7.023407 5.548091 8.211878 7.041554 3.416844 3.901720 3.410171 2.148798 1.092718 2.165040 4.318734 4.992277 2.496076 0.000000 9.915215 9.917247 7.223137 7.940964 7.183141 9.403481 7.958039 2.165447 3.410998 3.885040 3.409706 2.165563 1.092487 2.492667 4.324405 4.322519 2.494264 0.000000 4.723762 4.722949 2.056564 3.278509 2.771654 4.200918 3.283033 3.673117 2.421719 1.364254 2.385236 3.650971 4.156476 4.563979 2.662535 2.605827 4.531063 5.248937 0.000000 4.307606 4.305620 2.132050 3.062545 3.471080 3.888870 3.058966 4.196435 2.810881 2.344370 3.605141 4.760469 5.003692 4.870735 2.507416 3.909124 5.718629 6.076461 1.303382 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9202054 0.2788509 0.2550521 2.1897 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934048664. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 3.50D-14 1.59D-09 XBig12= 3.96D-01 1.57D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.50D-14 1.59D-09 XBig12= 7.30D-02 1.18D-01. 57 vectors produced by pass 2 Test12= 3.50D-14 1.59D-09 XBig12= 3.93D-03 1.36D-02. 57 vectors produced by pass 3 Test12= 3.50D-14 1.59D-09 XBig12= 8.74D-05 1.43D-03. 57 vectors produced by pass 4 Test12= 3.50D-14 1.59D-09 XBig12= 1.03D-06 1.53D-04. 57 vectors produced by pass 5 Test12= 3.50D-14 1.59D-09 XBig12= 8.83D-09 1.51D-05. 54 vectors produced by pass 6 Test12= 3.50D-14 1.59D-09 XBig12= 6.88D-11 1.64D-06. 33 vectors produced by pass 7 Test12= 3.50D-14 1.59D-09 XBig12= 4.21D-13 1.17D-07. 3 vectors produced by pass 8 Test12= 3.50D-14 1.59D-09 XBig12= 2.02D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 432 with 63 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 15 16 17 18 19 20 1 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 -0.015507362 0.006225588 -0.006317844 0.013622276 -0.011831455 0.001665307 0.002025532 0.006781911 -0.000000748 -0.012031047 0.000506127 0.000040060 0.004169949 0.007838019 0.000445748 0.001651476 0.001414929 -0.002346137 0.005409033 -0.009836007 0.004588628 -0.017783991 0.000188823 0.006775537 -0.005620771 -0.005191192 0.003274874 -0.004360163 -0.005637071 -0.001252974 0.004600551 0.001188769 -0.005763527 0.010158464 0.002192331 -0.004413228 0.007189830 0.012074585 -0.006067814 -0.000599315 -0.000321968 0.000488554 0.000585323 -0.000908059 0.000179538 -0.001375594 -0.003514916 0.000222593 0.000788336 -0.000215603 -0.000235665 0.000698152 0.000009091 -0.000213686 0.014944939 0.003971833 0.014801132 -0.008565619 -0.004935735 -0.005870351 0.017783991 0.006567796 2.0159 2.0305 2.0225 2.0177 2.0192 2.0498 2.0379 2.0177 2.0180 2.0270 2.0208 2.0171 2.0198 2.0204 2.0173 2.0180 2.0193 2.0245 2.0251 2.0253 2.0280 2.0295 2.0306 2.0250 2.0292 2.0301 2.0305 2.0295 2.0297 2.0304 2.0305 2.0306 2.0308 2.0307 2.0314 2.0309 2.0306 2.0309 2.0310 2.0309 2.0309 2.0309 2.0316 2.0314 2.0315 2.0324 2.0322 2.0324 2.0326 2.0325 2.0323 2.0324 2.0323 2.0323 2.0324 2.0324 2.0325 2.0324 2.0319 2.0325 2.0325 2.0324 2.0324 2.0325 2.0325 2.0324 2.0325 2.0325 2.0324 2.0325 2.0325 2.0324 2.0325 2.0325 2.0324 2.0324 2.0324 2.0324 2.0324 2.0324 2.0324 2.0324 2.0324 2.0324 11 -1501.11876077 2.0324 PT101710.700S 2022-06-20T13:08:28.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1187608 2.032398 0. 2.000581 6.165E-9 1.066E-5 C01 [X(C6H7Cl2Mo1N1O3)] -0.3289033 0.2380104 -0.7971602 0.000021285 0.000008774 -0.000006051 0.000020188 0.000011523 -0.000011635 -0.000001097 -0.000007508 -0.000006579 0.000016863 0.000005263 -0.000001225 0.000013087 0.000011807 0.000001607 0.000014919 0.000010733 -0.000013714 0.000015103 0.000001964 -0.000006252 -0.000008800 -0.000006853 0.000003854 -0.000004922 -0.000010229 -0.000001756 -0.000002047 0.000004559 0.000007766 -0.000013541 -0.000014703 0.000004504 -0.000011350 0.000001127 0.000011246 -0.000014681 -0.000006921 0.000008059 -0.000013493 -0.000013076 0.000003204 -0.000004611 -0.000010543 -0.000002789 0.000004557 0.000017430 -0.000000434 -0.000011945 0.000003471 0.000012661 -0.000017411 -0.000006057 0.000010758 0.000006437 0.000020356 -0.000003169 -0.000008539 -0.000021115 -0.000010053 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-45 UVIQOSKI cis-8-t frequency and population ES64L-G16RevC.01 20-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-t.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 cis-8-t frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-t.chk" Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 5 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 16 9 13 14 10 15 11 19 12 16 13 17 18 20 0.97 0.97 2.3564 1.6616 2.1807 2.3567 3.0542 1.3884 1.4015 1.093 1.4138 1.0908 1.4136 1.3643 1.3885 1.0917 1.4011 1.0927 1.0925 1.3034 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 6 3 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 5 10 3 3 3 3 3 3 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 19 5 6 7 6 7 7 16 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 11 20 104.4673 80.5419 147.4494 99.224 104.4595 80.4037 100.4454 110.5869 119.7928 119.6944 120.6642 119.4376 119.8982 119.1772 121.6777 119.1452 120.3697 121.3103 118.32 119.3498 119.2337 121.4165 120.4956 119.5213 119.9832 119.9436 120.0065 120.05 124.2287 122.9843 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 6 7 4 4 5 5 7 7 3 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 10 12 11 11 17 17 3 3 3 3 3 3 3 3 3 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 5 5 5 6 6 6 6 6 6 16 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 16 16 13 13 13 13 16 16 16 1 2 1 2 1 2 11 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 5 5 8 18 8 18 -97.2508 -179.7793 97.8369 5.5933 148.0536 108.8631 -108.6767 -147.8928 -5.4325 -0.2054 0.0018 179.99 -179.9913 -0.0031 0.0013 -179.9951 179.9944 -0.002 -0.0037 179.979 -179.9922 -0.0095 0.0024 179.9955 -179.9808 0.0124 -0.0047 179.9783 0.0008 179.9972 -179.9922 0.0041 0.0076 -179.9993 -0.0026 179.9938 -179.999 -0.0025 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|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. 0.00152 0.00248 0.00291 0.00312 0.01075 0.01521 0.01686 0.01819 0.01876 0.02070 0.02110 0.02411 0.02591 0.02696 0.02808 0.02862 0.02925 0.06449 0.07802 0.08323 0.08702 0.10289 0.10660 0.10971 0.11586 0.12011 0.12068 0.12964 0.16572 0.17412 0.18657 0.18897 0.19002 0.20589 0.27146 0.31452 0.31654 0.36134 0.36232 0.36408 0.36823 0.37772 0.42273 0.42737 0.45671 0.47247 0.51401 0.51926 0.52486 0.52674 0.56084 1.06028 1.43016 13.74516 Angle between quadratic step and forces= 81.79 degrees. 1 2 0.00058252 0.00000049 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.83303 1.83309 4.45296 3.13989 4.12100 4.45343 5.77166 2.62366 2.64846 2.06545 2.67171 2.06128 2.67138 2.57807 2.62396 2.06293 2.64772 2.06494 2.06450 2.46304 1.82330 1.40572 2.57348 1.73179 1.82316 1.40331 1.75310 1.93011 2.09078 2.08906 2.10599 2.08458 2.09262 2.08003 2.12368 2.07948 2.10085 2.11726 2.06507 2.08305 2.08102 2.11912 2.10304 2.08604 2.09410 2.09341 2.09451 2.09527 2.16820 2.14648 -1.69735 -3.13774 1.70758 0.09762 2.58402 1.90002 -1.89677 -2.58122 -0.09482 -0.00358 0.00003 3.14142 -3.14144 -0.00005 0.00002 -3.14151 3.14150 -0.00003 -0.00006 3.14123 -3.14146 -0.00017 0.00004 3.14151 -3.14126 0.00022 -0.00008 3.14121 0.00001 3.14154 -3.14146 0.00007 0.00013 -3.14158 -0.00005 3.14148 -3.14157 -0.00004 0.00001 0.00000 0.00001 -0.00001 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 -0.00002 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 -0.00001 0.00005 -0.00006 0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00004 -0.00008 0.00002 -0.00003 0.00001 0.00011 -0.00005 -0.00006 0.00001 0.00003 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00012 0.00010 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00012 -0.00005 -0.00014 -0.00016 -0.00013 -0.00063 -0.00022 -0.00071 -0.00030 -0.00060 -0.00019 0.00109 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00006 -0.00003 -0.00002 -0.00000 0.00007 0.00009 0.00005 0.00007 -0.00004 -0.00002 -0.00004 -0.00003 -0.00006 -0.00006 -0.00101 -0.00098 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00008 -0.00001 0.00005 -0.00006 0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00004 -0.00008 0.00002 -0.00003 0.00001 0.00011 -0.00005 -0.00006 0.00001 0.00003 0.00020 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00012 0.00010 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00012 -0.00005 -0.00014 -0.00016 -0.00013 -0.00063 -0.00022 -0.00071 -0.00030 -0.00060 -0.00019 0.00109 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00006 -0.00003 -0.00002 -0.00000 0.00007 0.00009 0.00005 0.00007 -0.00004 -0.00002 -0.00004 -0.00003 -0.00006 -0.00006 -0.00101 -0.00098 -0.00001 -0.00000 -0.00002 -0.00001 1.83304 1.83308 4.45304 3.13988 4.12105 4.45337 5.77170 2.62366 2.64846 2.06545 2.67171 2.06128 2.67139 2.57808 2.62395 2.06291 2.64773 2.06494 2.06450 2.46299 1.82322 1.40574 2.57344 1.73180 1.82327 1.40326 1.75304 1.93012 2.09081 2.08926 2.10599 2.08457 2.09262 2.08003 2.12368 2.07948 2.10084 2.11726 2.06509 2.08307 2.08090 2.11922 2.10303 2.08605 2.09410 2.09341 2.09450 2.09527 2.16832 2.14643 -1.69749 -3.13790 1.70745 0.09700 2.58380 1.89931 -1.89707 -2.58182 -0.09501 -0.00249 0.00004 3.14139 -3.14142 -0.00007 0.00005 -3.14149 3.14151 -0.00003 -0.00012 3.14119 -3.14148 -0.00017 0.00011 -3.14158 -3.14121 0.00029 -0.00012 3.14119 -0.00003 3.14151 -3.14152 0.00002 -0.00087 3.14062 -0.00005 3.14148 -3.14159 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001452 0.000582 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.216937e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 5 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 16 9 13 14 10 15 11 19 12 16 13 17 18 20 0.97 0.97 2.3564 1.6616 2.1807 2.3567 3.0542 1.3884 1.4015 1.093 1.4138 1.0908 1.4136 1.3643 1.3885 1.0917 1.4011 1.0927 1.0925 1.3034 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 4 5 5 6 3 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 5 10 3 3 3 3 3 3 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 19 5 6 7 6 7 7 16 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 11 20 104.4673 80.5419 147.4494 99.224 104.4595 80.4037 100.4454 110.5869 119.7928 119.6944 120.6642 119.4376 119.8982 119.1772 121.6777 119.1452 120.3697 121.3103 118.32 119.3498 119.2337 121.4165 120.4956 119.5213 119.9832 119.9436 120.0065 120.05 124.2287 122.9843 -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|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 4 6 7 4 4 5 5 7 7 3 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 10 12 11 11 17 3 3 3 3 3 3 3 3 3 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 5 5 5 6 6 6 6 6 6 16 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 16 16 13 13 13 16 16 16 1 2 1 2 1 2 11 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 5 5 8 18 8 -97.2508 -179.7793 97.8369 5.5933 148.0536 108.8631 -108.6767 -147.8928 -5.4325 -0.2054 0.0018 179.99 -179.9913 -0.0031 0.0013 -179.9951 179.9944 -0.002 -0.0037 179.979 -179.9922 -0.0095 0.0024 -180.0045 -179.9808 0.0124 -0.0047 179.9783 0.0008 179.9972 -179.9922 0.0041 0.0076 180.0007 -0.0026 179.9938 -179.999 -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|-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) 259 A 242 A 242 438 259 62 60 1099.0355079135 20 20 20 1.00e+00 60 F 0.000000 1.594852 0.000000 2.792590 2.791483 0.000000 2.719278 3.822038 2.356406 0.000000 3.587534 3.585505 1.661557 3.204641 0.000000 0.969996 0.970027 2.180739 2.935884 2.945848 0.000000 3.817588 2.712322 2.356653 4.524190 3.204693 2.931888 0.000000 8.320574 8.321692 5.729657 6.403823 6.130485 7.854703 6.416499 0.000000 6.987260 6.987654 4.454391 5.181029 5.073442 6.532837 5.190396 1.388382 0.000000 6.066050 6.066349 3.380262 4.365163 3.730761 5.548548 4.375346 2.416678 1.413807 0.000000 6.750418 6.751509 4.036350 5.072048 3.777691 6.187787 5.086423 2.805371 2.453185 1.413635 0.000000 8.125691 8.127392 5.415736 6.317914 5.123557 7.574154 6.334561 2.426448 2.809018 2.418796 1.388537 0.000000 8.829581 8.831266 6.137039 6.901727 6.160119 8.316534 6.917615 1.401503 2.424165 2.792553 2.421927 1.401115 0.000000 9.099866 9.100996 6.602358 7.161829 7.139088 8.669702 7.173712 1.092991 2.147987 3.408387 3.898342 3.416461 2.164707 0.000000 6.784665 6.784460 4.491218 5.076805 5.434127 6.393879 5.082084 2.169787 1.090782 2.165823 3.434135 3.899559 3.422563 2.498484 0.000000 6.349566 6.350614 3.732183 4.880578 3.054230 5.758843 4.894831 3.896828 3.435596 2.167346 1.091655 2.167946 3.419994 4.989819 4.323988 0.000000 8.779338 8.781411 6.111183 7.023407 5.548091 8.211878 7.041554 3.416844 3.901720 3.410171 2.148798 1.092718 2.165040 4.318734 4.992277 2.496076 0.000000 9.915215 9.917247 7.223137 7.940964 7.183141 9.403481 7.958039 2.165447 3.410998 3.885040 3.409706 2.165563 1.092487 2.492667 4.324405 4.322519 2.494264 0.000000 4.723762 4.722949 2.056564 3.278509 2.771654 4.200918 3.283033 3.673117 2.421719 1.364254 2.385236 3.650971 4.156476 4.563979 2.662535 2.605827 4.531063 5.248937 0.000000 4.307606 4.305620 2.132050 3.062545 3.471080 3.888870 3.058966 4.196435 2.810881 2.344370 3.605141 4.760469 5.003692 4.870735 2.507416 3.909124 5.718629 6.076461 1.303382 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9202054 0.2788509 0.2550521 1 -1501.11876077 2.0324 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934048650. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.50D-14 1.59D-09 XBig12= 5.20D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.50D-14 1.59D-09 XBig12= 3.25D+02 2.59D+00. 60 vectors produced by pass 2 Test12= 3.50D-14 1.59D-09 XBig12= 1.15D+01 5.21D-01. 60 vectors produced by pass 3 Test12= 3.50D-14 1.59D-09 XBig12= 5.05D-01 1.07D-01. 60 vectors produced by pass 4 Test12= 3.50D-14 1.59D-09 XBig12= 3.96D-03 1.08D-02. 60 vectors produced by pass 5 Test12= 3.50D-14 1.59D-09 XBig12= 2.61D-05 6.10D-04. 56 vectors produced by pass 6 Test12= 3.50D-14 1.59D-09 XBig12= 1.73D-07 5.05D-05. 32 vectors produced by pass 7 Test12= 3.50D-14 1.59D-09 XBig12= 8.12D-10 3.64D-06. 5 vectors produced by pass 8 Test12= 3.50D-14 1.59D-09 XBig12= 2.78D-12 1.97D-07. 3 vectors produced by pass 9 Test12= 3.50D-14 1.59D-09 XBig12= 1.29D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 456 with 63 vectors. Isotropic polarizability for W= 0.000000 173.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3558.200S 2022-06-20T13:09:32.000 -18.6533 -10.9154 -0.0034 -0.0026 -0.0005 14.7595 32.3647 45.3533 45.7278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9611 43.3200 45.6610 72.2144 126.9450 129.3745 153.1370 163.6578 196.2435 217.8738 229.8775 248.8745 270.0909 297.0149 305.4433 309.5252 372.2738 379.5337 416.3388 417.0962 495.3670 500.9442 617.3601 618.2073 680.7585 695.6267 775.1702 839.6033 926.4420 926.5994 997.1908 998.2737 1017.4863 1037.5231 1039.3801 1097.2126 1160.8240 1163.7463 1226.9941 1325.4037 1387.9177 1392.7904 1487.3405 1499.9046 1529.4867 1620.5219 1636.4084 3196.6239 3204.4649 3215.7507 3223.9046 3232.3731 3754.5967 3861.0365 10.2254 4.4189 9.3672 7.3785 6.6784 22.1466 6.2293 3.0253 12.6841 12.2177 5.9345 1.5703 6.5920 14.9653 1.2487 8.1122 9.3704 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-0.145385 -0.334762 14 0.641365e+00 -0.192895 -0.444157 15 0.620704e+00 -0.207115 -0.476901 16 0.611080e+00 -0.213902 -0.492527 17 0.488285e+00 -0.311327 -0.716856 18 0.476543e+00 -0.321898 -0.741196 19 0.422923e+00 -0.373739 -0.860566 20 0.421912e+00 -0.374778 -0.862958 21 0.333142e+00 -0.477371 -1.099187 22 0.327811e+00 -0.484376 -1.115318 23 0.237540e+00 -0.624263 -1.437420 24 0.237003e+00 -0.625246 -1.439682 0.640670e+06 5.806635 13.370270 1 0.849256e+01 0.929039 2.139191 2 0.530098e+01 0.724356 1.667892 3 0.505667e+01 0.703865 1.620708 4 0.339856e+01 0.531295 1.223351 5 0.218313e+01 0.339080 0.780760 6 0.215343e+01 0.333132 0.767064 7 0.191423e+01 0.281993 0.649314 8 0.183135e+01 0.262770 0.605051 9 0.163372e+01 0.213177 0.490859 10 0.153717e+01 0.186721 0.429940 11 0.149206e+01 0.173786 0.400156 12 0.143040e+01 0.155458 0.357956 13 0.137290e+01 0.137639 0.316924 14 0.131323e+01 0.118342 0.272492 15 0.129704e+01 0.112954 0.260085 16 0.128957e+01 0.110445 0.254308 17 0.119887e+01 0.078773 0.181381 18 0.119072e+01 0.075810 0.174558 19 0.115488e+01 0.062536 0.143994 20 0.115422e+01 0.062290 0.143429 21 0.110082e+01 0.041716 0.096054 22 0.109788e+01 0.040555 0.093381 23 0.105356e+01 0.022658 0.052172 24 0.105333e+01 0.022563 0.051953 0.300000e+01 0.477121 1.098612 0.213379e+09 8.329151 19.178578 0.339254e+07 6.530525 15.037090 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1187608 2.032398 0. 2.000581 3.76E-9 1.066E-5 0.1294083 0.1448286 -1500.9739322 -1500.972988 -1501.0353197 C01 [X(C6H7Cl2Mo1N1O3)] 0.1312709 0.8473296 0.2551272 0.3479529 0.0037422 -0.0067108 0.0212787 0.3352174 0.0452573 0.0037696 0.0834426 0.409112 0.3527081 -0.0794714 -0.0381536 -0.0409114 0.4026132 -0.0055804 -0.0250527 0.0108438 0.3369007 2.6097756 -1.2222665 -0.4048341 -0.1824686 2.5553989 0.0792726 0.0403611 1.0212145 3.1396343 -0.8206515 0.0022348 -0.5787945 0.0288216 -0.3551998 -0.0331238 -0.4634587 -0.148308 -0.7905871 -1.0515421 0.1179136 0.6714669 -0.4458598 -0.2899955 0.4329801 0.4299657 -0.0743052 -0.7801691 -0.496113 0.1292815 0.0684821 0.1103876 -1.0729618 -0.353169 0.0595385 -0.3757254 -0.6976216 -0.4843736 0.36244 -0.250991 0.3058115 -0.738426 0.2957461 -0.3784199 0.3859166 -0.7451327 0.0054156 -0.0988895 -0.1553458 -0.0222232 -0.1880055 -0.0089214 -0.1227052 0.0605781 0.0167478 -0.0865817 -0.0427289 -0.0407422 0.0509928 -0.0591528 -0.0241933 -0.0009364 0.0609961 -0.0848567 0.0543917 0.2166777 0.1416287 -0.1148636 0.1851017 0.1373921 0.0003172 -0.1649708 0.0380008 -0.0693846 0.0458525 -0.0182901 0.0017032 0.0458957 0.0649935 -0.0370802 0.0251184 -0.0669897 -0.0000217 0.1832383 -0.0369878 0.1020494 0.004788 -0.0361987 -0.0715625 -0.109509 -0.1090162 -0.0838032 0.0480124 -0.0061818 0.0135498 0.003575 0.0370809 -0.0208706 0.006166 -0.0919022 0.03209 0.0280797 0.099812 0.016954 0.0629113 -0.0435887 0.0950406 -0.0536388 0.0205396 0.087939 -0.0423395 0.0257125 -0.0618804 0.0666491 0.0264573 0.0174512 0.0086611 0.1243487 0.0757701 0.0140308 0.0605902 0.0269996 0.1054544 -0.0373602 0.0660656 -0.0257105 0.0655064 0.037371 -0.0928836 0.0447919 -0.0733466 0.0014868 0.0114243 0.053126 0.0291402 0.0949309 0.1061223 -0.0069251 0.0230894 -0.0062128 -0.0503589 -0.0730804 0.0233925 -0.0723915 0.0830052 0.0005797 0.5888659 0.1621275 0.2311507 0.5057898 0.0466795 0.0103038 -0.27785 -0.223935 -0.6176447 -0.1548647 0.2393307 0.0380674 -1.520781 -0.562068 0.3207546 -0.3896682 -0.7385161 137.506415|-3.3266353|226.5677687|-9.6158577|44.4912857|156.1832037 0.000021273 0.000008771 -0.000006066 0.000020198 0.000011512 -0.000011624 -0.000001084 -0.000007575 -0.000006477 0.000016835 0.000005260 -0.000001251 0.000013127 0.000011847 0.000001587 0.000014921 0.000010746 -0.000013718 0.000015069 0.000002001 -0.000006303 -0.000008809 -0.000006848 0.000003863 -0.000004913 -0.000010291 -0.000001790 -0.000001956 0.000004652 0.000007730 -0.000013523 -0.000014707 0.000004486 -0.000011330 0.000001049 0.000011192 -0.000014630 -0.000006897 0.000008020 -0.000013535 -0.000013062 0.000003248 -0.000004632 -0.000010559 -0.000002774 0.000004498 0.000017449 -0.000000371 -0.000011968 0.000003458 0.000012675 -0.000017419 -0.000006031 0.000010776 0.000006427 0.000020355 -0.000003152 -0.000008547 -0.000021130 -0.000010052 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-t.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 cis-8-t wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1099.0355079135 20 20 20 1.00e+00 60 F 0.000000 1.594852 0.000000 2.792590 2.791483 0.000000 2.719278 3.822038 2.356406 0.000000 3.587534 3.585505 1.661557 3.204641 0.000000 0.969996 0.970027 2.180739 2.935884 2.945848 0.000000 3.817588 2.712322 2.356653 4.524190 3.204693 2.931888 0.000000 8.320574 8.321692 5.729657 6.403823 6.130485 7.854703 6.416499 0.000000 6.987260 6.987654 4.454391 5.181029 5.073442 6.532837 5.190396 1.388382 0.000000 6.066050 6.066349 3.380262 4.365163 3.730761 5.548548 4.375346 2.416678 1.413807 0.000000 6.750418 6.751509 4.036350 5.072048 3.777691 6.187787 5.086423 2.805371 2.453185 1.413635 0.000000 8.125691 8.127392 5.415736 6.317914 5.123557 7.574154 6.334561 2.426448 2.809018 2.418796 1.388537 0.000000 8.829581 8.831266 6.137039 6.901727 6.160119 8.316534 6.917615 1.401503 2.424165 2.792553 2.421927 1.401115 0.000000 9.099866 9.100996 6.602358 7.161829 7.139088 8.669702 7.173712 1.092991 2.147987 3.408387 3.898342 3.416461 2.164707 0.000000 6.784665 6.784460 4.491218 5.076805 5.434127 6.393879 5.082084 2.169787 1.090782 2.165823 3.434135 3.899559 3.422563 2.498484 0.000000 6.349566 6.350614 3.732183 4.880578 3.054230 5.758843 4.894831 3.896828 3.435596 2.167346 1.091655 2.167946 3.419994 4.989819 4.323988 0.000000 8.779338 8.781411 6.111183 7.023407 5.548091 8.211878 7.041554 3.416844 3.901720 3.410171 2.148798 1.092718 2.165040 4.318734 4.992277 2.496076 0.000000 9.915215 9.917247 7.223137 7.940964 7.183141 9.403481 7.958039 2.165447 3.410998 3.885040 3.409706 2.165563 1.092487 2.492667 4.324405 4.322519 2.494264 0.000000 4.723762 4.722949 2.056564 3.278509 2.771654 4.200918 3.283033 3.673117 2.421719 1.364254 2.385236 3.650971 4.156476 4.563979 2.662535 2.605827 4.531063 5.248937 0.000000 4.307606 4.305620 2.132050 3.062545 3.471080 3.888870 3.058966 4.196435 2.810881 2.344370 3.605141 4.760469 5.003692 4.870735 2.507416 3.909124 5.718629 6.076461 1.303382 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9202054 0.2788509 0.2550521 1 -1501.11876077 2.0324 PT3122.100S 2022-06-20T13:10:31.000 GINC-C203-45 UVIQOSKI 2022-06-20T00:00:00.000 0 cis-8-t wfn stability 0 3 Version=ES64L-G16RevC.01 HF=-1501.1187608 S2=2.032398 S2-1=0. S2A=2.000581 RMSD=5.437e-09 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.7170985325 1.8077517536 1.8579185364 0 -2.735864671 2.2916556648 0.7303079729 0 -2.2465929515 -0.4146690583 0.2519788036 0 -0.4218395752 -0.5799994579 1.7337311701 0 -3.4858626358 -1.2016850835 1.0301733568 0 -2.3999629841 1.5295847815 1.2276713028 0 -3.3083545839 0.8031777102 -1.4636338227 0 -0.6963605693 -4.8422885724 -3.0376923159 0 -0.7017873478 -3.5661079581 -2.4909406031 0 -1.6532934279 -3.2469372163 -1.495140757 0 -2.5872077903 -4.2158402607 -1.0622510099 0 -2.5612474646 -5.485109933 -1.6246711163 0 -1.6202004251 -5.8063069434 -2.6117811546 0 0.0374729958 -5.0936785365 -3.8077060288 0 0.0095947322 -2.8032360805 -2.8099498533 0 -3.3136735452 -3.9494101033 -0.29220308 0 -3.281830395 -6.2362366787 -1.2921046534 0 -1.6062392279 -6.8072693215 -3.0492816957 0 -1.6973796434 -2.0068639209 -0.9281627739 0 -0.8805138174 -1.0463196752 -1.258148298 Gaussian 16 20-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-t.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 cis-8-t NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1099.0355079135 20 20 20 1.00e+00 60 F 0.000000 1.594852 0.000000 2.792590 2.791483 0.000000 2.719278 3.822038 2.356406 0.000000 3.587534 3.585505 1.661557 3.204641 0.000000 0.969996 0.970027 2.180739 2.935884 2.945848 0.000000 3.817588 2.712322 2.356653 4.524190 3.204693 2.931888 0.000000 8.320574 8.321692 5.729657 6.403823 6.130485 7.854703 6.416499 0.000000 6.987260 6.987654 4.454391 5.181029 5.073442 6.532837 5.190396 1.388382 0.000000 6.066050 6.066349 3.380262 4.365163 3.730761 5.548548 4.375346 2.416678 1.413807 0.000000 6.750418 6.751509 4.036350 5.072048 3.777691 6.187787 5.086423 2.805371 2.453185 1.413635 0.000000 8.125691 8.127392 5.415736 6.317914 5.123557 7.574154 6.334561 2.426448 2.809018 2.418796 1.388537 0.000000 8.829581 8.831266 6.137039 6.901727 6.160119 8.316534 6.917615 1.401503 2.424165 2.792553 2.421927 1.401115 0.000000 9.099866 9.100996 6.602358 7.161829 7.139088 8.669702 7.173712 1.092991 2.147987 3.408387 3.898342 3.416461 2.164707 0.000000 6.784665 6.784460 4.491218 5.076805 5.434127 6.393879 5.082084 2.169787 1.090782 2.165823 3.434135 3.899559 3.422563 2.498484 0.000000 6.349566 6.350614 3.732183 4.880578 3.054230 5.758843 4.894831 3.896828 3.435596 2.167346 1.091655 2.167946 3.419994 4.989819 4.323988 0.000000 8.779338 8.781411 6.111183 7.023407 5.548091 8.211878 7.041554 3.416844 3.901720 3.410171 2.148798 1.092718 2.165040 4.318734 4.992277 2.496076 0.000000 9.915215 9.917247 7.223137 7.940964 7.183141 9.403481 7.958039 2.165447 3.410998 3.885040 3.409706 2.165563 1.092487 2.492667 4.324405 4.322519 2.494264 0.000000 4.723762 4.722949 2.056564 3.278509 2.771654 4.200918 3.283033 3.673117 2.421719 1.364254 2.385236 3.650971 4.156476 4.563979 2.662535 2.605827 4.531063 5.248937 0.000000 4.307606 4.305620 2.132050 3.062545 3.471080 3.888870 3.058966 4.196435 2.810881 2.344370 3.605141 4.760469 5.003692 4.870735 2.507416 3.909124 5.718629 6.076461 1.303382 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9202054 0.2788509 0.2550521 1 -1501.11876077 2.0324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 H H Mo Cl O O Cl C C C C C C H H H H H N O 1 1 95 35 17 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 0.00105 0.00107 -0.00001 0.00989 -0.02690 -0.02009 0.00983 -0.02832 0.03637 -0.05335 0.03680 -0.02917 0.03988 0.00135 -0.00310 -0.00305 0.00141 -0.00338 0.14759 0.13213 2.35597 2.39949 0.00079 2.16732 8.15235 6.08956 2.15472 -15.91614 20.44473 -29.98685 20.68397 -16.39474 22.41530 3.01870 -6.93732 -6.80822 3.15862 -7.54528 23.84316 -40.04863 0.84067 0.85620 0.00028 0.77335 2.90896 2.17291 0.76886 -5.67928 7.29519 -10.70005 7.38055 -5.85005 7.99834 1.07715 -2.47541 -2.42934 1.12707 -2.69234 8.50783 -14.29035 0.78587 0.80038 0.00026 0.72294 2.71933 2.03126 0.71874 -5.30905 6.81963 -10.00254 6.89943 -5.46870 7.47694 1.00693 -2.31404 -2.27098 1.05360 -2.51683 7.95322 -13.35879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.013114 0.013166 0.121954 0.268371 -0.046672 0.005209 0.259809 0.051812 -0.093662 0.095732 -0.099210 0.055325 -0.106709 0.004428 -0.001631 -0.001751 0.006058 0.016296 -0.599926 -0.756878 -0.006020 -0.006061 0.123009 -0.130262 -0.016696 -0.001466 -0.122113 -0.095218 0.197872 -0.146078 0.204500 -0.099747 0.225843 -0.004080 -0.006657 -0.006280 -0.004067 -0.000882 1.236787 1.514522 -0.007094 -0.007105 -0.244962 -0.138109 0.063368 -0.003743 -0.137695 0.043406 -0.104210 0.050347 -0.105290 0.044422 -0.119134 -0.000348 0.008288 0.008031 -0.001990 -0.015415 -0.636861 -0.757644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.004013 -0.003922 0.000506 -0.291020 -0.000310 0.000081 0.294872 -0.000123 0.000268 -0.000178 0.000156 -0.000099 0.000255 -0.000022 0.000006 0.000036 0.000004 -0.000037 -0.000823 -0.004091 -0.002170 -0.002134 0.088427 0.149873 -0.045767 -0.000942 0.147497 -0.003939 0.001897 -0.004595 -0.004154 0.001284 -0.001704 -0.003126 -0.000687 0.004308 0.001479 -0.004375 -0.003422 0.030221 -0.000320 0.000308 -0.001442 -0.033064 0.000577 -0.000025 0.034171 0.000819 -0.001670 0.001165 -0.001876 0.000849 -0.002045 0.000024 0.000094 0.000079 0.000010 -0.000083 -0.012043 -0.016144 PT495.600S 2022-06-20T13:10:46.000 -101.46663 -101.46654 -19.22502 -19.18823 -19.17140 -14.41846 -10.23240 -10.19646 -10.19514 -10.19313 -10.19211 -10.19131 -9.44276 -9.44268 -7.20456 -7.20448 -7.20074 -7.20065 -7.19997 -7.19988 -2.69071 -1.70422 -1.68775 -1.68402 -1.13243 -1.08908 -0.92409 -0.88963 -0.82445 -0.79787 -0.79003 -0.76097 -0.71297 -0.62781 -0.62445 -0.60141 -0.55803 -0.52423 -0.50468 -0.50137 -0.49957 -0.45532 -0.44386 -0.43812 -0.43594 -0.42577 -0.42247 -0.39857 -0.39174 -0.38933 -0.37916 -0.36036 -0.35965 -0.33300 -0.32285 -0.32004 -0.31466 -0.30141 -0.29633 -0.27999 -0.25356 -0.20997 -0.09167 -0.08707 -0.05880 -0.02647 -0.00652 -0.00075 0.01180 0.06752 0.07195 0.07588 0.08093 0.11234 0.11352 0.12389 0.13370 0.14015 0.16251 0.16936 0.18557 0.19260 0.25225 0.27557 0.28252 0.30643 0.31492 0.32431 0.32998 0.33442 0.34021 0.35969 0.37054 0.37505 0.40598 0.41304 0.42774 0.42900 0.44547 0.46552 0.46609 0.48549 0.51712 0.53030 0.54154 0.56073 0.57166 0.57706 0.58271 0.59666 0.61014 0.63440 0.64560 0.66581 0.67365 0.68212 0.69155 0.70006 0.71289 0.72402 0.73119 0.73635 0.75187 0.77453 0.77467 0.77830 0.78668 0.80137 0.80919 0.81990 0.82329 0.82869 0.82984 0.85072 0.89178 0.89682 0.91123 0.91991 0.96244 0.96376 0.98830 0.99990 1.00969 1.04360 1.05953 1.06953 1.08522 1.09024 1.09411 1.13383 1.14683 1.15821 1.18137 1.20264 1.21822 1.22008 1.22474 1.24849 1.25599 1.25741 1.27949 1.28089 1.28111 1.28890 1.32419 1.32904 1.35153 1.39755 1.44953 1.47648 1.48351 1.51559 1.55100 1.61432 1.63974 1.64400 1.66513 1.66695 1.68631 1.72797 1.72819 1.73118 1.74605 1.74815 1.76377 1.76419 1.78068 1.78565 1.82510 1.86604 1.88466 1.91680 1.93291 1.95902 1.96097 1.96630 2.01972 2.09114 2.12502 2.12988 2.13065 2.15267 2.15995 2.17793 2.20039 2.26626 2.28679 2.30008 2.30894 2.33177 2.41906 2.44587 2.55818 2.58629 2.59919 2.60807 2.61391 2.67139 2.67460 2.68698 2.70044 2.71541 2.73225 2.80916 2.81690 2.83358 2.85333 2.86731 2.90491 2.93062 3.01153 3.02199 3.04228 3.04409 3.12008 3.19636 3.32187 3.46815 3.62747 3.70258 3.73403 39.55874 -101.46619 -101.46610 -19.22531 -19.17817 -19.17366 -14.40688 -10.23496 -10.19376 -10.19348 -10.19290 -10.19213 -10.18976 -9.44234 -9.44226 -7.20437 -7.20429 -7.19994 -7.19986 -7.19905 -7.19897 -2.66326 -1.69287 -1.64665 -1.64153 -1.11197 -1.08908 -0.92793 -0.88383 -0.81472 -0.79491 -0.78700 -0.75834 -0.69986 -0.62716 -0.62263 -0.59380 -0.55271 -0.52135 -0.49583 -0.49539 -0.45381 -0.45178 -0.44057 -0.43595 -0.43435 -0.42098 -0.41797 -0.39601 -0.38882 -0.37736 -0.37735 -0.35956 -0.34746 -0.31964 -0.31884 -0.31481 -0.31197 -0.28960 -0.27553 -0.27216 -0.13487 -0.10369 -0.07568 -0.07482 -0.04931 -0.01955 0.00883 0.01491 0.01730 0.06879 0.07320 0.07736 0.08362 0.11360 0.11451 0.12512 0.13585 0.14991 0.16400 0.17094 0.19370 0.20474 0.25390 0.27641 0.28502 0.30952 0.32659 0.32997 0.34198 0.34705 0.34953 0.36335 0.37693 0.38488 0.40828 0.41543 0.43189 0.43417 0.44934 0.46775 0.47069 0.48828 0.51918 0.53467 0.55129 0.56281 0.57448 0.57889 0.58489 0.60071 0.61292 0.63587 0.64764 0.66820 0.67503 0.68588 0.69282 0.70305 0.71264 0.73340 0.73367 0.73820 0.75445 0.77734 0.77998 0.78320 0.79005 0.80412 0.81234 0.82286 0.82477 0.83019 0.83430 0.85457 0.89806 0.91104 0.91265 0.92247 0.96853 0.97072 0.99153 1.01145 1.02028 1.04588 1.06294 1.07172 1.09725 1.09881 1.10328 1.15129 1.15294 1.16464 1.18582 1.20484 1.22148 1.22607 1.22742 1.25015 1.25791 1.26515 1.28318 1.29075 1.29170 1.30314 1.33876 1.34565 1.38371 1.40578 1.45429 1.48826 1.49055 1.51952 1.55894 1.62323 1.64616 1.65523 1.66704 1.66948 1.69307 1.72964 1.73062 1.73578 1.75024 1.75234 1.76675 1.76831 1.78148 1.78791 1.83494 1.86804 1.88991 1.92848 1.95002 1.96278 1.96572 1.96897 2.02126 2.09090 2.12665 2.13258 2.14571 2.15424 2.16312 2.17873 2.20521 2.27102 2.29117 2.30643 2.32064 2.33496 2.43038 2.45682 2.57307 2.59265 2.60199 2.60571 2.61714 2.67358 2.69981 2.70071 2.70507 2.71581 2.73735 2.80778 2.81733 2.83513 2.85672 2.86939 2.90484 2.93724 3.01316 3.02201 3.04422 3.07546 3.12205 3.20043 3.32570 3.46814 3.62962 3.71441 3.73411 39.56739 3-A. 0.1404 -0.1904 0.9716 -0.1706 0.962 0.2132 0.9753 0.1957 -0.1026 -0.0073 -0.0068 0.0141 -3.919 -3.629 7.548 -1.398 -1.295 2.693 -1.307 -1.211 2.518 1 H 1 0.1362 0.1824 0.9738 0.1676 0.9645 -0.2041 0.9764 -0.191 -0.1008 -0.0073 -0.0068 0.0142 -3.919 -3.632 7.552 -1.399 -1.296 2.695 -1.307 -1.212 2.519 2 H 1 -0.2227 0.0039 0.9749 -0.0079 1.0 -0.0058 0.9749 0.009 0.2226 -0.2652 0.123 0.1422 9.262 -4.297 -4.965 3.305 -1.533 -1.772 3.09 -1.433 -1.656 3 Mo 95 0.4987 0.8125 -0.3021 -0.0631 0.3816 0.9222 0.8645 -0.4408 0.2415 -0.2966 -0.162 0.4586 -15.522 -8.481 24.004 -5.539 -3.026 8.565 -5.178 -2.829 8.007 4 Cl 35 0.9404 0.002 0.34 4.0E-4 1.0 -0.007 -0.34 0.0067 0.9404 -0.0632 -0.0167 0.0799 4.574 1.208 -5.783 1.632 0.431 -2.063 1.526 0.403 -1.929 5 O 17 0.1035 0.007 0.9946 -0.013 0.9999 -0.0057 0.9945 0.0123 -0.1036 -0.0038 -0.0015 0.0053 0.278 0.106 -0.384 0.099 0.038 -0.137 0.093 0.035 -0.128 6 O 17 -0.5085 0.8067 0.3011 -0.0569 -0.3805 0.923 0.8591 0.4523 0.2394 -0.2953 -0.1609 0.4561 -15.453 -8.42 23.873 -5.514 -3.004 8.518 -5.155 -2.809 7.963 7 Cl 35 7.0E-4 1.0 -0.0059 0.3679 0.0052 0.9299 0.9299 -0.0028 -0.3678 -0.0952 0.0419 0.0534 -12.778 5.616 7.162 -4.56 2.004 2.556 -4.262 1.873 2.389 8 C 13 -0.1718 0.0056 0.9851 0.9851 1.0E-4 0.1718 9.0E-4 1.0 -0.0055 -0.1046 -0.0933 0.1979 -14.03 -12.524 26.554 -5.006 -4.469 9.475 -4.68 -4.178 8.857 9 C 13 6.0E-4 1.0 -0.0059 0.0998 0.0058 0.995 0.995 -0.0012 -0.0998 -0.1461 0.0499 0.0962 -19.603 6.695 12.908 -6.995 2.389 4.606 -6.539 2.233 4.306 10 C 13 0.452 0.0051 0.892 0.892 -0.0033 -0.452 6.0E-4 1.0 -0.0061 -0.1074 -0.0971 0.2045 -14.413 -13.031 27.444 -5.143 -4.65 9.793 -4.808 -4.347 9.154 11 C 13 7.0E-4 1.0 -0.0059 -0.1154 0.0059 0.9933 0.9933 0.0 0.1154 -0.0998 0.0443 0.0555 -13.386 5.942 7.444 -4.776 2.12 2.656 -4.465 1.982 2.483 12 C 13 0.1332 0.0058 0.9911 0.9911 -0.0016 -0.1332 8.0E-4 1.0 -0.0059 -0.1194 -0.1065 0.2259 -16.019 -14.289 30.308 -5.716 -5.099 10.814 -5.343 -4.766 10.11 13 C 13 4.0E-4 1.0 -0.0062 0.4433 0.0054 0.8964 0.8964 -0.003 -0.4432 -0.0041 -0.0019 0.006 -2.177 -1.01 3.187 -0.777 -0.361 1.137 -0.726 -0.337 1.063 14 H 1 -0.0021 1.0 -0.0064 0.9976 0.0025 0.0687 -0.0687 0.0062 0.9976 -0.0067 -0.0017 0.0083 -3.552 -0.895 4.448 -1.268 -0.319 1.587 -1.185 -0.299 1.484 15 H 1 -0.0037 1.0 -0.0044 0.9355 0.0019 -0.3533 0.3533 0.0054 0.9355 -0.0063 -0.0034 0.0097 -3.351 -1.803 5.153 -1.196 -0.643 1.839 -1.118 -0.601 1.719 16 H 1 4.0E-4 1.0 -0.0052 -0.1752 0.0052 0.9845 0.9845 5.0E-4 0.1752 -0.0041 -0.0023 0.0063 -2.17 -1.202 3.373 -0.774 -0.429 1.203 -0.724 -0.401 1.125 17 H 1 0.1342 0.0057 0.9909 6.0E-4 1.0 -0.0059 0.991 -0.0014 -0.1342 -0.016 -9.0E-4 0.0169 -8.541 -0.47 9.011 -3.048 -0.168 3.215 -2.849 -0.157 3.006 18 H 1 0.0914 0.0064 0.9958 0.9958 -2.0E-4 -0.0914 -4.0E-4 1.0 -0.0064 -0.6373 -0.5996 1.2369 -24.577 -23.126 47.703 -8.77 -8.252 17.022 -8.198 -7.714 15.912 19 N 14 -2.1546 -0.0195 0.7263 2.2738 -63.0653 -116.3538 -105.2205 0.0941 -5.1214 0.0324 31.8146 -21.4739 -10.3406 0.0941 -5.1214 0.0324 -140.0818 -0.1414 -2.6113 -33.6467 -0.3812 14.9564 -7.3338 -0.0232 -4.8604 0.2324 -3019.3981 -937.2706 -559.6884 1.1062 -52.5089 0.3923 0.0158 -1.0339 0.2259 -866.7149 -698.1785 -252.5747 0.4818 8.5550 -0.0043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C203-45 UVIQOSKI 2022-06-20T00:00:00.000 0 cis-8-t NBO analysis 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1501.1187608 S2=2.032398 S2-1=0. S2A=2.000581 RMSD=9.359e-09 Dipole=0.1312733,0.8473285,0.2551259 Quadrupole=-11.3237922,18.0500427,-6.7262505,1.048007,-3.7401538,13.6571762 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.7170985325 1.8077517536 1.8579185364 0 -2.735864671 2.2916556648 0.7303079729 0 -2.2465929515 -0.4146690583 0.2519788036 0 -0.4218395752 -0.5799994579 1.7337311701 0 -3.4858626358 -1.2016850835 1.0301733568 0 -2.3999629841 1.5295847815 1.2276713028 0 -3.3083545839 0.8031777102 -1.4636338227 0 -0.6963605693 -4.8422885724 -3.0376923159 0 -0.7017873478 -3.5661079581 -2.4909406031 0 -1.6532934279 -3.2469372163 -1.495140757 0 -2.5872077903 -4.2158402607 -1.0622510099 0 -2.5612474646 -5.485109933 -1.6246711163 0 -1.6202004251 -5.8063069434 -2.6117811546 0 0.0374729958 -5.0936785365 -3.8077060288 0 0.0095947322 -2.8032360805 -2.8099498533 0 -3.3136735452 -3.9494101033 -0.29220308 0 -3.281830395 -6.2362366787 -1.2921046534 0 -1.6062392279 -6.8072693215 -3.0492816957 0 -1.6973796434 -2.0068639209 -0.9281627739 0 -0.8805138174 -1.0463196752 -1.258148298 Gaussian 16 20-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-t.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 cis-8-t wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1099.0355079135 20 20 20 1.00e+00 60 F 0.000000 1.594852 0.000000 2.792590 2.791483 0.000000 2.719278 3.822038 2.356406 0.000000 3.587534 3.585505 1.661557 3.204641 0.000000 0.969996 0.970027 2.180739 2.935884 2.945848 0.000000 3.817588 2.712322 2.356653 4.524190 3.204693 2.931888 0.000000 8.320574 8.321692 5.729657 6.403823 6.130485 7.854703 6.416499 0.000000 6.987260 6.987654 4.454391 5.181029 5.073442 6.532837 5.190396 1.388382 0.000000 6.066050 6.066349 3.380262 4.365163 3.730761 5.548548 4.375346 2.416678 1.413807 0.000000 6.750418 6.751509 4.036350 5.072048 3.777691 6.187787 5.086423 2.805371 2.453185 1.413635 0.000000 8.125691 8.127392 5.415736 6.317914 5.123557 7.574154 6.334561 2.426448 2.809018 2.418796 1.388537 0.000000 8.829581 8.831266 6.137039 6.901727 6.160119 8.316534 6.917615 1.401503 2.424165 2.792553 2.421927 1.401115 0.000000 9.099866 9.100996 6.602358 7.161829 7.139088 8.669702 7.173712 1.092991 2.147987 3.408387 3.898342 3.416461 2.164707 0.000000 6.784665 6.784460 4.491218 5.076805 5.434127 6.393879 5.082084 2.169787 1.090782 2.165823 3.434135 3.899559 3.422563 2.498484 0.000000 6.349566 6.350614 3.732183 4.880578 3.054230 5.758843 4.894831 3.896828 3.435596 2.167346 1.091655 2.167946 3.419994 4.989819 4.323988 0.000000 8.779338 8.781411 6.111183 7.023407 5.548091 8.211878 7.041554 3.416844 3.901720 3.410171 2.148798 1.092718 2.165040 4.318734 4.992277 2.496076 0.000000 9.915215 9.917247 7.223137 7.940964 7.183141 9.403481 7.958039 2.165447 3.410998 3.885040 3.409706 2.165563 1.092487 2.492667 4.324405 4.322519 2.494264 0.000000 4.723762 4.722949 2.056564 3.278509 2.771654 4.200918 3.283033 3.673117 2.421719 1.364254 2.385236 3.650971 4.156476 4.563979 2.662535 2.605827 4.531063 5.248937 0.000000 4.307606 4.305620 2.132050 3.062545 3.471080 3.888870 3.058966 4.196435 2.810881 2.344370 3.605141 4.760469 5.003692 4.870735 2.507416 3.909124 5.718629 6.076461 1.303382 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9202054 0.2788509 0.2550521 3 -1501.11876077 2.0324 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 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 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 -101.466626 -101.466537 -19.225023 -19.188232 -19.171404 -14.418457 -10.232403 -10.196462 -10.195137 -10.193129 -10.192107 -10.191309 -9.442762 -9.442677 -7.204561 -7.204479 -7.200740 -7.200653 -7.199966 -7.199879 -2.690714 -1.704217 -1.687747 -1.684021 -1.132430 -1.089075 -0.924090 -0.889634 -0.824453 -0.797870 -0.790033 -0.760965 -0.712970 -0.627808 -0.624448 -0.601408 -0.558033 -0.524235 -0.504679 -0.501370 -0.499568 -0.455322 -0.443860 -0.438118 -0.435944 -0.425773 -0.422470 -0.398575 -0.391738 -0.389329 -0.379158 -0.360365 -0.359649 -0.333000 -0.322845 -0.320040 -0.314662 -0.301410 -0.296325 -0.279986 -0.253556 -0.209965 -0.091668 -0.087070 -0.058799 -0.026469 -0.006524 -0.000746 0.011802 0.067517 0.071951 0.075882 0.080928 0.112343 0.113519 0.123885 0.133697 0.140154 0.162505 0.169362 0.185565 0.192602 0.252245 0.275570 0.282516 0.306428 0.314920 0.324314 0.329980 0.334419 0.340212 0.359694 0.370536 0.375051 0.405981 0.413044 0.427739 0.428998 0.445470 0.465521 0.466087 0.485495 0.517120 0.530295 0.541538 0.560734 0.571656 0.577064 0.582713 0.596660 0.610141 0.634403 0.645597 0.665806 0.673651 0.682120 0.691545 0.700062 0.712894 0.724018 0.731191 0.736349 0.751867 0.774533 0.774675 0.778304 0.786681 0.801375 0.809188 0.819901 0.823293 0.828686 0.829844 0.850718 0.891780 0.896824 0.911231 0.919914 0.962440 0.963757 0.988304 0.999898 1.009691 1.043605 1.059525 1.069532 1.085219 1.090237 1.094105 1.133830 1.146829 1.158213 1.181374 1.202639 1.218225 1.220076 1.224744 1.248493 1.255992 1.257406 1.279491 1.280890 1.281113 1.288896 1.324186 1.329036 1.351528 1.397551 1.449526 1.476480 1.483514 1.515591 1.551004 1.614321 1.639743 1.643995 1.665131 1.666950 1.686308 1.727974 1.728190 1.731176 1.746049 1.748145 1.763775 1.764189 1.780678 1.785654 1.825096 1.866041 1.884663 1.916798 1.932907 1.959023 1.960974 1.966297 2.019715 2.091143 2.125020 2.129876 2.130653 2.152667 2.159945 2.177926 2.200387 2.266258 2.286794 2.300077 2.308937 2.331770 2.419057 2.445873 2.558179 2.586294 2.599192 2.608067 2.613907 2.671389 2.674605 2.686980 2.700444 2.715406 2.732252 2.809158 2.816900 2.833583 2.853331 2.867308 2.904915 2.930617 3.011525 3.021987 3.042276 3.044090 3.120080 3.196363 3.321871 3.468153 3.627467 3.702585 3.734030 39.558735 136.956399 136.956501 28.746967 28.751306 28.755175 21.756896 15.741444 15.744038 15.745008 15.750854 15.742772 15.744680 21.655263 21.655448 20.542843 20.542859 20.552966 20.552966 20.554041 20.554043 1.435110 1.930408 1.946941 1.956698 2.769346 2.895764 3.362127 1.904896 2.023714 3.113642 3.181293 1.737426 2.031852 1.850338 1.524620 1.972990 1.540832 1.941746 1.707472 1.674188 1.653057 1.474595 1.683947 1.704072 1.629895 2.309000 1.917568 2.160134 1.147532 2.258742 1.472253 1.443854 2.167125 2.153451 2.249871 2.235150 2.175094 1.902532 2.465312 1.134429 2.304068 1.965420 2.661008 2.571931 2.750437 1.343401 1.610730 2.424338 1.226719 0.845309 0.703779 0.790409 0.928735 1.111556 0.823402 0.856108 0.963864 1.716950 1.051273 1.001743 2.038056 2.288804 1.880725 1.486460 1.673103 1.443679 1.700293 1.837722 1.504048 1.738031 1.786288 1.460433 1.747568 1.850053 1.343447 1.532678 1.709433 1.802340 2.179127 1.777480 1.860217 1.671476 1.945704 1.890348 1.964884 2.197434 2.124625 2.357745 2.289444 2.073073 2.111584 2.681324 2.733587 2.668303 2.441040 2.077440 3.014043 2.784150 2.423989 2.970507 2.714500 2.727061 2.755326 2.733261 2.358674 2.531172 2.633857 2.659571 2.980044 3.046040 3.017042 2.967218 2.824290 2.653119 3.217711 2.852893 3.288389 3.423851 3.954473 2.732967 3.564848 3.243472 3.252053 2.837495 3.655051 3.753186 3.434707 3.130396 3.620846 3.392740 3.680302 3.185437 2.321959 3.348223 2.317425 3.484120 2.235349 3.012720 2.404683 2.620625 2.627625 2.921448 2.319030 2.877054 2.972150 3.260118 2.880998 3.226094 3.610723 2.766500 3.320215 2.786783 3.872671 3.548736 3.645233 2.993766 3.058769 2.463354 3.523767 3.033045 2.730290 3.053701 2.996648 2.688359 2.870550 3.536559 2.928097 3.100948 4.079546 3.153973 3.308613 3.220368 3.011037 3.597122 2.955449 3.291237 3.475936 3.276833 3.299140 3.524427 3.386763 4.103540 3.783399 4.226255 3.845038 3.566295 3.550624 4.060631 4.079371 3.472229 3.718263 4.496999 3.982508 4.469308 4.464207 4.100913 4.086283 4.404358 4.249845 4.418525 4.582787 4.596250 4.657165 4.593897 4.566472 4.645107 4.693174 4.812233 4.562915 4.858543 4.819767 4.674968 4.761797 5.108841 4.944888 5.095612 5.188761 5.558516 5.458078 5.725364 5.880490 8.625266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 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 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 -101.466189 -101.466102 -19.225306 -19.178172 -19.173657 -14.406884 -10.234962 -10.193765 -10.193478 -10.192901 -10.192132 -10.189765 -9.442341 -9.442259 -7.204369 -7.204286 -7.199941 -7.199861 -7.199052 -7.198972 -2.663257 -1.692875 -1.646653 -1.641526 -1.111967 -1.089084 -0.927930 -0.883827 -0.814717 -0.794910 -0.786999 -0.758339 -0.699863 -0.627161 -0.622632 -0.593804 -0.552714 -0.521355 -0.495828 -0.495393 -0.453811 -0.451784 -0.440570 -0.435947 -0.434350 -0.420984 -0.417967 -0.396011 -0.388816 -0.377363 -0.377351 -0.359561 -0.347456 -0.319639 -0.318842 -0.314805 -0.311970 -0.289599 -0.275531 -0.272156 -0.134874 -0.103690 -0.075683 -0.074817 -0.049313 -0.019551 0.008828 0.014907 0.017303 0.068794 0.073199 0.077364 0.083617 0.113600 0.114509 0.125124 0.135850 0.149907 0.164003 0.170939 0.193699 0.204739 0.253904 0.276411 0.285018 0.309520 0.326586 0.329968 0.341984 0.347053 0.349531 0.363346 0.376930 0.384880 0.408281 0.415434 0.431894 0.434168 0.449338 0.467753 0.470693 0.488276 0.519182 0.534674 0.551288 0.562811 0.574480 0.578893 0.584887 0.600710 0.612915 0.635872 0.647642 0.668199 0.675033 0.685882 0.692824 0.703050 0.712645 0.733396 0.733667 0.738204 0.754446 0.777343 0.779983 0.783195 0.790054 0.804123 0.812343 0.822858 0.824774 0.830193 0.834301 0.854569 0.898057 0.911036 0.912647 0.922466 0.968528 0.970719 0.991531 1.011449 1.020275 1.045884 1.062937 1.071720 1.097245 1.098805 1.103276 1.151291 1.152935 1.164635 1.185819 1.204842 1.221477 1.226070 1.227417 1.250147 1.257912 1.265147 1.283182 1.290754 1.291699 1.303144 1.338760 1.345653 1.383708 1.405777 1.454285 1.488263 1.490555 1.519523 1.558945 1.623229 1.646157 1.655227 1.667039 1.669476 1.693066 1.729642 1.730624 1.735778 1.750244 1.752337 1.766747 1.768311 1.781477 1.787907 1.834942 1.868039 1.889911 1.928482 1.950018 1.962780 1.965720 1.968966 2.021260 2.090897 2.126646 2.132579 2.145711 2.154244 2.163117 2.178731 2.205210 2.271022 2.291172 2.306429 2.320644 2.334964 2.430377 2.456821 2.573068 2.592654 2.601995 2.605713 2.617137 2.673582 2.699814 2.700709 2.705073 2.715813 2.737352 2.807780 2.817330 2.835133 2.856720 2.869394 2.904841 2.937244 3.013161 3.022009 3.044223 3.075458 3.122051 3.200427 3.325703 3.468140 3.629624 3.714410 3.734110 39.567388 136.956588 136.956692 28.746776 28.761267 28.752936 21.769013 15.738813 15.748890 15.754255 15.739646 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0.27641 0.28502 0.30952 0.32659 0.32997 0.34198 0.34705 0.34953 0.36335 0.37693 0.38488 0.40828 0.41543 0.43189 0.43417 0.44934 0.46775 0.47069 0.48828 0.51918 0.53467 0.55129 0.56281 0.57448 0.57889 0.58489 0.60071 0.61292 0.63587 0.64764 0.66820 0.67503 0.68588 0.69282 0.70305 0.71264 0.73340 0.73367 0.73820 0.75445 0.77734 0.77998 0.78320 0.79005 0.80412 0.81234 0.82286 0.82477 0.83019 0.83430 0.85457 0.89806 0.91104 0.91265 0.92247 0.96853 0.97072 0.99153 1.01145 1.02028 1.04588 1.06294 1.07172 1.09725 1.09881 1.10328 1.15129 1.15294 1.16463 1.18582 1.20484 1.22148 1.22607 1.22742 1.25015 1.25791 1.26515 1.28318 1.29075 1.29170 1.30314 1.33876 1.34565 1.38371 1.40578 1.45429 1.48826 1.49055 1.51952 1.55894 1.62323 1.64616 1.65523 1.66704 1.66948 1.69307 1.72964 1.73062 1.73578 1.75024 1.75234 1.76675 1.76831 1.78148 1.78791 1.83494 1.86804 1.88991 1.92848 1.95002 1.96278 1.96572 1.96897 2.02126 2.09090 2.12665 2.13258 2.14571 2.15424 2.16312 2.17873 2.20521 2.27102 2.29117 2.30643 2.32064 2.33496 2.43038 2.45682 2.57307 2.59265 2.60199 2.60571 2.61714 2.67358 2.69981 2.70071 2.70507 2.71581 2.73735 2.80778 2.81733 2.83513 2.85672 2.86939 2.90484 2.93724 3.01316 3.02201 3.04422 3.07546 3.12205 3.20043 3.32570 3.46814 3.62962 3.71441 3.73411 39.56739 3-A. 0.1404 -0.1904 0.9716 -0.1706 0.962 0.2132 0.9753 0.1957 -0.1026 -0.0073 -0.0068 0.0141 -3.919 -3.629 7.548 -1.398 -1.295 2.693 -1.307 -1.211 2.518 1 H 1 0.1362 0.1824 0.9738 0.1676 0.9645 -0.2041 0.9764 -0.191 -0.1008 -0.0073 -0.0068 0.0142 -3.919 -3.632 7.552 -1.399 -1.296 2.695 -1.307 -1.212 2.519 2 H 1 -0.2227 0.0039 0.9749 -0.0079 1.0 -0.0058 0.9749 0.009 0.2226 -0.2652 0.123 0.1422 9.262 -4.297 -4.965 3.305 -1.533 -1.772 3.09 -1.433 -1.656 3 Mo 95 0.4987 0.8125 -0.3021 -0.0631 0.3816 0.9222 0.8645 -0.4408 0.2415 -0.2966 -0.162 0.4586 -15.522 -8.481 24.004 -5.539 -3.026 8.565 -5.178 -2.829 8.007 4 Cl 35 0.9404 0.002 0.34 4.0E-4 1.0 -0.007 -0.34 0.0067 0.9404 -0.0632 -0.0167 0.0799 4.574 1.208 -5.783 1.632 0.431 -2.063 1.526 0.403 -1.929 5 O 17 0.1035 0.007 0.9946 -0.013 0.9999 -0.0057 0.9945 0.0123 -0.1036 -0.0038 -0.0015 0.0053 0.278 0.106 -0.384 0.099 0.038 -0.137 0.093 0.035 -0.128 6 O 17 -0.5085 0.8067 0.3011 -0.0569 -0.3805 0.923 0.8591 0.4523 0.2394 -0.2953 -0.1609 0.4561 -15.453 -8.42 23.873 -5.514 -3.004 8.519 -5.155 -2.809 7.963 7 Cl 35 7.0E-4 1.0 -0.0059 0.3679 0.0052 0.9299 0.9299 -0.0028 -0.3679 -0.0952 0.0419 0.0534 -12.778 5.616 7.162 -4.56 2.004 2.556 -4.262 1.873 2.389 8 C 13 -0.1718 0.0056 0.9851 0.9851 1.0E-4 0.1718 9.0E-4 1.0 -0.0055 -0.1046 -0.0933 0.1979 -14.03 -12.524 26.554 -5.006 -4.469 9.475 -4.68 -4.178 8.857 9 C 13 6.0E-4 1.0 -0.0059 0.0998 0.0058 0.995 0.995 -0.0012 -0.0998 -0.1461 0.0499 0.0962 -19.603 6.695 12.908 -6.995 2.389 4.606 -6.539 2.233 4.306 10 C 13 0.452 0.0051 0.892 0.892 -0.0033 -0.452 6.0E-4 1.0 -0.0061 -0.1074 -0.0971 0.2045 -14.413 -13.031 27.444 -5.143 -4.65 9.793 -4.808 -4.347 9.154 11 C 13 7.0E-4 1.0 -0.0059 -0.1154 0.0059 0.9933 0.9933 0.0 0.1154 -0.0998 0.0443 0.0555 -13.386 5.942 7.444 -4.776 2.12 2.656 -4.465 1.982 2.483 12 C 13 0.1332 0.0058 0.9911 0.9911 -0.0016 -0.1332 8.0E-4 1.0 -0.0059 -0.1194 -0.1065 0.2259 -16.019 -14.289 30.308 -5.716 -5.099 10.814 -5.343 -4.766 10.11 13 C 13 4.0E-4 1.0 -0.0062 0.4433 0.0054 0.8964 0.8964 -0.003 -0.4432 -0.0041 -0.0019 0.006 -2.177 -1.01 3.187 -0.777 -0.361 1.137 -0.726 -0.337 1.063 14 H 1 -0.0021 1.0 -0.0064 0.9976 0.0025 0.0687 -0.0687 0.0062 0.9976 -0.0067 -0.0017 0.0083 -3.552 -0.895 4.448 -1.268 -0.319 1.587 -1.185 -0.299 1.484 15 H 1 -0.0037 1.0 -0.0044 0.9355 0.0019 -0.3533 0.3533 0.0054 0.9355 -0.0063 -0.0034 0.0097 -3.351 -1.803 5.153 -1.196 -0.643 1.839 -1.118 -0.601 1.719 16 H 1 4.0E-4 1.0 -0.0052 -0.1752 0.0052 0.9845 0.9845 5.0E-4 0.1752 -0.0041 -0.0023 0.0063 -2.17 -1.202 3.373 -0.774 -0.429 1.203 -0.724 -0.401 1.125 17 H 1 0.1342 0.0057 0.9909 6.0E-4 1.0 -0.0059 0.991 -0.0014 -0.1342 -0.016 -9.0E-4 0.0169 -8.541 -0.47 9.011 -3.048 -0.168 3.215 -2.849 -0.157 3.006 18 H 1 0.0914 0.0064 0.9958 0.9958 -2.0E-4 -0.0914 -4.0E-4 1.0 -0.0064 -0.6373 -0.5996 1.2369 -24.577 -23.126 47.703 -8.77 -8.252 17.022 -8.198 -7.714 15.912 19 N 14 -2.1546 -0.0195 0.7263 2.2738 -63.0653 -116.3537 -105.2205 0.0941 -5.1215 0.0324 31.8145 -21.4739 -10.3406 0.0941 -5.1215 0.0324 -140.0822 -0.1413 -2.6113 -33.6468 -0.3811 14.9563 -7.3338 -0.0232 -4.8604 0.2324 -3019.3998 -937.2704 -559.6883 1.1062 -52.5093 0.3923 0.0158 -1.0339 0.2259 -866.7149 -698.1785 -252.5747 0.4818 8.5550 -0.0043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C203-45 UVIQOSKI 2022-06-20T00:00:00.000 0 cis-8-t wfx 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1501.1187608 S2=2.032398 S2-1=0. S2A=2.000581 RMSD=1.651e-09 Dipole=0.1312684,0.8473303,0.255127 Quadrupole=-11.3237816,18.0500428,-6.7262611,1.0480232,-3.7401329,13.6571398 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.7170985325 1.8077517536 1.8579185364 0 -2.735864671 2.2916556648 0.7303079729 0 -2.2465929515 -0.4146690583 0.2519788036 0 -0.4218395752 -0.5799994579 1.7337311701 0 -3.4858626358 -1.2016850835 1.0301733568 0 -2.3999629841 1.5295847815 1.2276713028 0 -3.3083545839 0.8031777102 -1.4636338227 0 -0.6963605693 -4.8422885724 -3.0376923159 0 -0.7017873478 -3.5661079581 -2.4909406031 0 -1.6532934279 -3.2469372163 -1.495140757 0 -2.5872077903 -4.2158402607 -1.0622510099 0 -2.5612474646 -5.485109933 -1.6246711163 0 -1.6202004251 -5.8063069434 -2.6117811546 0 0.0374729958 -5.0936785365 -3.8077060288 0 0.0095947322 -2.8032360805 -2.8099498533 0 -3.3136735452 -3.9494101033 -0.29220308 0 -3.281830395 -6.2362366787 -1.2921046534 0 -1.6062392279 -6.8072693215 -3.0492816957 0 -1.6973796434 -2.0068639209 -0.9281627739 0 -0.8805138174 -1.0463196752 -1.258148298