Gaussian 16 GINC-C201-45 UVIQOSKI cis-8-s-new optimization ES64L-G16RevC.01 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 61 61 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) #SCRF=(solvent=o-xylene) POP=None guess=(mix, always) 300.91509999999994 0 1 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/390173/uviqoski.zVE5uUqboc/Gau-378915.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/390173/uviqoski.zVE5uUqboc/" Mem=211Gb NProcShared=64 Chk=cis-8-s-new.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral=(ecpacc=13,acc2 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=1,27=13,30=1,53=13,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,6=10,32=2,38=5,53=158,87=13/2 8/6=4,10=90,11=11,87=13/1 11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10 10/6=1,13=1,87=13/2 7/10=1,25=1,87=13/1,2,3,16 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=1,27=13,30=1,53=13,70=2205,71=1,72=158,74=-6,75=-7,116=2/1,2,3 4/13=-1/1 5/5=2,6=10,32=2,38=5,53=158,87=13/2 7/87=13/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-8-s-new optimization 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 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9714 0.9714 2.3665 1.6465 2.176 2.3665 1.8737 1.3891 1.4011 1.093 1.4109 1.0909 1.4091 1.3915 1.3905 1.0921 1.3984 1.0927 1.0927 1.2602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 A32 A33 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 5 6 7 20 6 7 20 7 20 20 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 19 111.6931 80.3377 134.1286 93.0958 97.0434 111.6951 100.4887 80.3453 162.4679 93.0981 109.7164 116.1799 116.197 120.5656 119.5863 119.8481 119.493 120.72 119.7869 119.8394 125.1639 114.9967 120.0186 118.3919 121.5895 120.0785 119.8196 120.102 120.0049 119.9257 120.0694 114.3232 151.5972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D39 4 4 5 5 7 7 20 20 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 6 6 6 6 6 6 6 6 20 20 20 20 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 20 1 2 1 2 1 2 1 2 19 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 3 3.4068 134.771 114.3087 -114.3271 -134.7869 -3.4227 -65.6726 65.6916 112.7368 0.0012 179.9823 -112.7369 0.0006 179.999 -179.9987 -0.0004 -0.0002 -179.9998 179.9992 -0.0005 -0.0004 179.9973 -179.9988 -0.0011 -0.0003 179.9999 -179.9982 0.002 0.0091 -179.9932 0.0008 -179.9996 -179.9994 0.0002 -0.0005 179.9991 179.9999 -0.0004 -179.9879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1066.4287124442 20 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00272 0.00413 0.00800 0.01044 0.01634 0.01767 0.01894 0.02338 0.02420 0.02671 0.02780 0.02849 0.02899 0.02955 0.03704 0.04017 0.04788 0.05773 0.07447 0.08117 0.08972 0.10564 0.10830 0.11111 0.12068 0.12177 0.12955 0.13644 0.16453 0.18221 0.18836 0.18969 0.19771 0.21328 0.22462 0.23724 0.30244 0.31114 0.36131 0.36188 0.36380 0.36554 0.36615 0.40077 0.42709 0.45714 0.46874 0.48636 0.51296 0.51735 0.52271 0.60446 0.67477 -7.57567467e-10 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 A31 A32 A33 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 D39 1.83565 1.83565 4.47216 3.11134 4.11202 4.47214 3.54075 2.62501 2.64776 2.06548 2.66627 2.06141 2.66285 2.62956 2.62764 2.06383 2.64258 2.06485 2.06496 2.38145 1.94942 1.40223 2.34104 1.62490 1.69364 1.94936 1.75387 1.40221 2.83568 1.62488 1.91493 2.02791 2.02784 2.10427 2.08717 2.09175 2.08555 2.10695 2.09068 2.09159 2.18453 2.00707 2.09472 2.06633 2.12214 2.09577 2.09124 2.09618 2.09448 2.09310 2.09561 1.99533 2.64622 0.05964 2.35241 1.99526 -1.99515 -2.35236 -0.05958 -1.14644 1.14633 1.96775 0.00012 -3.14136 -1.96745 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00007 -3.14153 0.00001 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14150 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00004 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 -0.00005 -0.00003 -0.00004 -0.00004 -0.00006 -0.00000 -0.00001 0.00005 0.00004 -0.00012 -0.00011 -0.00021 -0.00015 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00008 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00002 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 -0.00002 -0.00006 -0.00002 0.00002 0.00006 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 -0.00004 -0.00007 -0.00004 -0.00006 0.00002 -0.00001 0.00006 0.00004 -0.00010 -0.00010 -0.00020 -0.00016 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00009 1.83565 1.83565 4.47213 3.11134 4.11203 4.47213 3.54077 2.62501 2.64776 2.06548 2.66627 2.06141 2.66285 2.62956 2.62764 2.06383 2.64258 2.06485 2.06496 2.38146 1.94942 1.40222 2.34098 1.62488 1.69367 1.94942 1.75387 1.40221 2.83565 1.62488 1.91492 2.02787 2.02786 2.10427 2.08717 2.09175 2.08555 2.10695 2.09068 2.09159 2.18453 2.00707 2.09472 2.06633 2.12214 2.09577 2.09124 2.09618 2.09448 2.09310 2.09561 1.99533 2.64611 0.05960 2.35235 1.99522 -1.99521 -2.35234 -0.05959 -1.14638 1.14637 1.96765 0.00001 -3.14157 -1.96761 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 0.00000 -3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000367 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.457423e-10 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 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9714 0.9714 2.3666 1.6465 2.176 2.3666 1.8737 1.3891 1.4011 1.093 1.4109 1.0909 1.4091 1.3915 1.3905 1.0921 1.3984 1.0927 1.0927 1.2602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 5 6 7 20 6 7 20 7 20 20 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 19 111.6933 80.3421 134.1317 93.1 97.0385 111.69 100.4891 80.3405 162.4724 93.0988 109.7173 116.1909 116.1868 120.5656 119.5862 119.8482 119.4932 120.7194 119.7874 119.8393 125.1641 114.9966 120.0186 118.392 121.5894 120.0785 119.8195 120.102 120.0048 119.9258 120.0695 114.3238 151.6173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 4 4 5 5 7 7 20 20 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 20 20 20 20 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 1 2 1 2 1 2 1 2 19 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 3.417 134.7834 114.3202 -114.3135 -134.7802 -3.4138 -65.6863 65.6801 112.7435 0.0067 -179.9868 -112.7265 0.0001 179.9996 -179.9997 -0.0002 -0.0002 179.9999 179.9996 -0.0002 0.0002 180.0001 -179.9993 0.0006 -0.0005 179.9999 179.9996 0.0001 0.0039 -179.9962 0.0004 -179.9996 -180.0001 0.0 0.0 179.9998 180.0 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.588656 0.000000 2.746570 2.746773 0.000000 2.648543 3.733641 2.366524 0.000000 3.532544 3.532810 1.646452 3.345401 0.000000 0.971385 0.971380 2.175993 2.933730 2.885199 0.000000 3.733916 2.649136 2.366532 4.358873 3.345445 2.933966 0.000000 7.739726 7.740153 5.738053 5.958709 6.817297 7.496885 5.959524 0.000000 6.483330 6.483735 4.362931 4.758639 5.433167 6.193375 4.759372 1.389094 0.000000 6.573177 6.573531 4.096742 4.794110 4.767941 6.178193 4.794440 2.418698 1.410928 0.000000 7.904322 7.904662 5.352712 6.030658 5.764219 7.488251 6.030834 2.795973 2.440256 1.409121 0.000000 8.959096 8.959468 6.521088 7.013263 7.085676 8.593844 7.013603 2.424521 2.806863 2.424777 1.390488 0.000000 8.890983 8.891394 6.686595 6.985971 7.542250 8.601631 6.986589 1.401135 2.423274 2.796316 2.416198 1.398392 0.000000 7.953206 7.953655 6.238616 6.284472 7.482271 7.785030 6.285494 1.093003 2.150231 3.410030 3.888960 3.413832 2.163849 0.000000 5.600579 5.601004 3.754943 4.066452 5.064113 5.361825 4.067430 2.160486 1.090853 2.170223 3.427577 3.897690 3.415733 2.486033 0.000000 8.199274 8.199572 5.556955 6.371545 5.650315 7.732156 6.371480 3.887753 3.419357 2.154511 1.092133 2.171908 3.416890 4.980754 4.314684 0.000000 9.971802 9.972163 7.480378 7.987456 7.909483 9.589726 7.987700 3.415680 3.899527 3.415246 2.153702 1.092669 2.163820 4.316842 4.990359 2.505993 0.000000 9.862779 9.863204 7.736844 7.944955 8.629913 9.602466 7.945637 2.164456 3.410216 3.889043 3.406202 2.163524 1.092732 2.490265 4.315025 4.323112 2.493922 0.000000 5.684673 5.684979 3.041880 4.087876 3.436654 5.210527 4.087952 3.727557 2.487645 1.391496 2.361992 3.650725 4.183946 4.629121 2.760828 2.534295 4.515257 5.276365 0.000000 4.467220 4.467489 1.873713 3.096801 2.710127 4.002666 3.096866 4.107559 2.723141 2.229115 3.487556 4.650736 4.900414 4.797006 2.469836 3.787341 5.607406 5.974847 1.260216 0.000000 C6H7Cl2MoNO3 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9251263 0.2346237 0.2221777 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.588666 0.000000 2.746697 2.746649 0.000000 2.648914 3.733842 2.366564 0.000000 3.532608 3.532530 1.646452 3.345440 0.000000 0.971382 0.971383 2.175989 2.933887 2.885090 0.000000 3.733785 2.648783 2.366555 4.358981 3.345371 2.933836 0.000000 7.739469 7.739423 5.737784 5.958786 6.817318 7.496435 5.958793 0.000000 6.483154 6.483114 4.362682 4.758722 5.433169 6.193000 4.758759 1.389096 0.000000 6.573263 6.573169 4.096685 4.794244 4.768158 6.178076 4.794121 2.418700 1.410927 0.000000 7.904496 7.904362 5.352738 6.030809 5.764597 7.488222 6.030569 2.795972 2.440253 1.409120 0.000000 8.959150 8.959022 6.521037 7.013397 7.085998 8.593693 7.013170 2.424518 2.806859 2.424777 1.390488 0.000000 8.890850 8.890760 6.686420 6.986076 7.542420 8.601298 6.985955 1.401133 2.423274 2.796318 2.416199 1.398392 0.000000 7.952788 7.952779 6.238260 6.284518 7.482181 7.784435 6.284621 1.093003 2.150232 3.410031 3.888959 3.413831 2.163849 0.000000 5.600271 5.600288 3.754586 4.066507 5.063950 5.361326 4.066728 2.160482 1.090853 2.170227 3.427577 3.897687 3.415728 2.486025 0.000000 8.199606 8.199445 5.557102 6.371720 5.650842 7.732291 6.371402 3.887751 3.419354 2.154510 1.092133 2.171906 3.416890 4.980753 4.314687 0.000000 9.971914 9.971763 7.480372 7.987600 7.909883 9.589632 7.987313 3.415677 3.899524 3.415245 2.153701 1.092669 2.163819 4.316842 4.990356 2.505990 0.000000 9.862590 9.862501 7.736645 7.945054 8.630071 9.602079 7.944934 2.164455 3.410217 3.889046 3.406203 2.163524 1.092732 2.490266 4.315020 4.323112 2.493923 0.000000 5.684955 5.684855 3.041978 4.088056 3.436951 5.210613 4.087921 3.727568 2.487654 1.391504 2.361997 3.650731 4.183956 4.629131 2.760844 2.534297 4.515261 5.276375 0.000000 4.467404 4.467337 1.873687 3.096920 2.710114 4.002660 3.096884 4.107582 2.723162 2.229123 3.487559 4.650743 4.900431 4.797030 2.469871 3.787337 5.607410 5.974864 1.260210 0.000000 C6H7Cl2MoNO3 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9250793 0.2346329 0.2221855 -0.0000 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=934118196. 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= 3.51D-14 1.59D-09 XBig12= 7.44D-01 3.31D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.12D-01 1.40D-01. 57 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 9.50D-03 1.18D-02. 57 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 9.43D-05 1.16D-03. 57 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 4.40D-07 7.33D-05. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 1.10D-09 3.67D-06. 35 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 1.56D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 2.32D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 379 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 0.000003432 0.000001796 -0.000021635 0.000004042 -0.000000641 -0.000021445 0.000000881 0.000000287 -0.000009743 0.000000565 0.000002358 -0.000012535 -0.000009323 -0.000000168 -0.000016200 0.000001503 0.000000852 -0.000021377 0.000001282 -0.000005328 -0.000016729 0.000007156 0.000000116 0.000010779 0.000002783 -0.000000186 0.000005693 -0.000000998 -0.000001389 0.000003776 -0.000005692 -0.000000155 0.000010109 -0.000003320 0.000000234 0.000014487 0.000002075 -0.000000444 0.000015460 0.000010495 -0.000000300 0.000010508 0.000006175 0.000000049 0.000001376 -0.000010475 0.000000141 0.000009107 -0.000005944 0.000000037 0.000018929 0.000004604 -0.000000028 0.000019603 -0.000006018 0.000001999 -0.000000541 -0.000003225 0.000000772 0.000000376 0.000021635 0.000008627 -0.0000 -0.0000 32 -1501.11964575 -0.0000 PT17394.200S 2022-07-13T14:57:46.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1196458 0. 0. 0. 1.757E-11 8.539E-6 C01 [X(C6H7Cl2Mo1N1O3)] -0.2800547 0.0015846 -1.5874442 0.000004290 0.000000311 -0.000021712 0.000003674 0.000000312 -0.000022305 -0.000001636 0.000000328 -0.000009793 0.000001851 -0.000006022 -0.000010973 -0.000007851 0.000002341 -0.000014604 0.000002306 0.000000646 -0.000020998 0.000002225 0.000001422 -0.000013878 0.000005821 0.000000046 0.000010535 0.000003303 -0.000000022 0.000005307 -0.000002613 0.000000060 0.000004864 -0.000005923 -0.000000006 0.000009837 -0.000003292 0.000000027 0.000015087 0.000002556 -0.000000014 0.000015499 0.000010478 -0.000000051 0.000010947 0.000005826 -0.000000100 0.000001388 -0.000010554 0.000000064 0.000009389 -0.000005918 0.000000050 0.000018912 0.000004595 -0.000000005 0.000019648 -0.000005623 0.000000017 -0.000000257 -0.000003516 0.000000596 -0.000006891 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) #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:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-s-new.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral=(ecpacc=13,acc2 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=1,27=13,30=1,53=13,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,6=10,32=2,38=6,53=158,87=13/2 8/6=1,10=90,11=11,87=13/1 9/8=-3,42=1,46=1,87=13/14 5/5=2,6=10,8=3,17=40,32=2,38=6,53=158,87=13/8(-2) 99/5=1,9=1/99 cis-8-s-new wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-s-new.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1066.4303157229 20 20 20 1.00e+00 60 F 0.000000 1.588666 0.000000 2.746697 2.746649 0.000000 2.648914 3.733842 2.366564 0.000000 3.532608 3.532530 1.646452 3.345440 0.000000 0.971382 0.971383 2.175989 2.933887 2.885090 0.000000 3.733785 2.648783 2.366555 4.358981 3.345371 2.933836 0.000000 7.739469 7.739423 5.737784 5.958786 6.817318 7.496435 5.958793 0.000000 6.483154 6.483114 4.362682 4.758722 5.433169 6.193000 4.758759 1.389096 0.000000 6.573263 6.573169 4.096685 4.794244 4.768158 6.178076 4.794121 2.418700 1.410927 0.000000 7.904496 7.904362 5.352738 6.030809 5.764597 7.488222 6.030569 2.795972 2.440253 1.409120 0.000000 8.959150 8.959022 6.521037 7.013397 7.085998 8.593693 7.013170 2.424518 2.806859 2.424777 1.390488 0.000000 8.890850 8.890760 6.686420 6.986076 7.542420 8.601298 6.985955 1.401133 2.423274 2.796318 2.416199 1.398392 0.000000 7.952788 7.952779 6.238260 6.284518 7.482181 7.784435 6.284621 1.093003 2.150232 3.410031 3.888959 3.413831 2.163849 0.000000 5.600271 5.600288 3.754586 4.066507 5.063950 5.361326 4.066728 2.160482 1.090853 2.170227 3.427577 3.897687 3.415728 2.486025 0.000000 8.199606 8.199445 5.557102 6.371720 5.650842 7.732291 6.371402 3.887751 3.419354 2.154510 1.092133 2.171906 3.416890 4.980753 4.314687 0.000000 9.971914 9.971763 7.480372 7.987600 7.909883 9.589632 7.987313 3.415677 3.899524 3.415245 2.153701 1.092669 2.163819 4.316842 4.990356 2.505990 0.000000 9.862590 9.862501 7.736645 7.945054 8.630071 9.602079 7.944934 2.164455 3.410217 3.889046 3.406203 2.163524 1.092732 2.490266 4.315020 4.323112 2.493923 0.000000 5.684955 5.684855 3.041978 4.088056 3.436951 5.210613 4.087921 3.727568 2.487654 1.391504 2.361997 3.650731 4.183956 4.629131 2.760844 2.534297 4.515261 5.276375 0.000000 4.467404 4.467337 1.873687 3.096920 2.710114 4.002660 3.096884 4.107582 2.723162 2.229123 3.487559 4.650743 4.900431 4.797030 2.469871 3.787337 5.607410 5.974864 1.260210 0.000000 C6H7Cl2MoNO3 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9250793 0.2346329 0.2221855 1 -1501.11964575 -0.0000 6 -1501.12087270 0.3161 0.3161 PT16010.600S 2022-07-13T15:02:16.000 GINC-C201-45 UVIQOSKI 2022-07-13T00:00:00.000 0 cis-8-s-new wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1501.1208727 S2=0.316054 S2-1=0. S2A=0.015751 RMSD=3.160e-12 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -3.7863177613 0.79515305 -1.1137744892 0 -3.7862773265 -0.7935127457 -1.1146471455 0 -1.5439881984 0.0000395687 0.2588494158 0 -1.5740243903 2.1800758087 -0.6615649909 0 -2.0142561938 -0.0009284309 1.8367120302 0 -3.537455059 0.0005522878 -0.6135143911 0 -1.5740912593 -2.1789048595 -0.6641238493 0 3.8996684937 0.0010346754 -1.5546469094 0 2.6460517164 0.0007330989 -0.9562884518 0 2.548177185 -0.0002663521 0.4512392971 0 3.7189014077 -0.0009426303 1.2354742553 0 4.966909863 -0.0006351324 0.6223424236 0 5.0623677191 0.0003530548 -0.7727869703 0 3.9772589111 0.0018130373 -2.644892478 0 1.739201132 0.0012683547 -1.5625731304 0 3.6156473913 -0.0017105235 2.3227147289 0 5.8726012296 -0.0011677903 1.2336111031 0 6.0432073638 0.0005974687 -1.2544687401 0 1.3577631504 -0.0006637992 1.1717931896 0 0.3190646256 -0.000127141 0.4581871024 Gaussian 16 GINC-C201-45 UVIQOSKI cis-8-s-new frequency and population ES64L-G16RevC.01 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) #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:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-s-new.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral=(ecpacc=13,ac 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=1,27=13,30=1,53=13,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,6=10,32=2,38=6,53=158,87=13,98=1/2 8/6=4,10=90,11=11,87=13/1 11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10 10/6=1,87=13/2 7/8=1,10=1,25=1,87=13/1,2,3,16 1/10=4,30=1/3 99//99 cis-8-s-new frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-s-new.chk" Charge = 0 Multiplicity = 1 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 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9714 0.9714 2.3666 1.6465 2.176 2.3666 1.8737 1.3891 1.4011 1.093 1.4109 1.0909 1.4091 1.3915 1.3905 1.0921 1.3984 1.0927 1.0927 1.2602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 A32 A33 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 5 6 7 20 6 7 20 7 20 20 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 19 111.6933 80.3421 134.1317 93.1 97.0385 111.69 100.4891 80.3405 162.4724 93.0988 109.7173 116.1909 116.1868 120.5656 119.5862 119.8482 119.4932 120.7194 119.7874 119.8393 125.1641 114.9966 120.0186 118.392 121.5894 120.0785 119.8195 120.102 120.0048 119.9258 120.0695 114.3238 151.6173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D39 4 4 5 5 7 7 20 20 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 6 6 6 6 6 6 6 6 20 20 20 20 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 20 1 2 1 2 1 2 1 2 19 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 3 3.417 134.7834 114.3202 -114.3135 -134.7802 -3.4138 -65.6863 65.6801 112.7435 0.0067 -179.9868 -112.7265 0.0001 179.9996 -179.9997 -0.0002 -0.0002 179.9999 179.9996 -0.0002 0.0002 -179.9999 -179.9993 0.0006 -0.0005 179.9999 179.9996 0.0001 0.0039 -179.9962 0.0004 -179.9996 179.9999 0.0 0.0 179.9998 180.0 -0.0002 179.9946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00185 0.00411 0.00700 0.00934 0.01629 0.01766 0.01886 0.02328 0.02402 0.02658 0.02693 0.02836 0.02885 0.02905 0.02932 0.03774 0.04096 0.05746 0.06578 0.08178 0.08962 0.10550 0.10819 0.10874 0.11095 0.12064 0.12162 0.12475 0.16157 0.18223 0.18808 0.19003 0.19459 0.22260 0.22664 0.23706 0.29171 0.30956 0.36106 0.36150 0.36359 0.36489 0.36555 0.39162 0.42625 0.44155 0.46693 0.47952 0.51318 0.51766 0.52200 0.60425 0.64430 Angle between quadratic step and forces= 68.37 degrees. 1 2 3 4 0.06324575 0.00277749 0.00000108 0.00000000 0.00108812 0.00012200 0.00012200 0.00012200 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 A31 A32 A33 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 D39 1.83565 1.83565 4.47216 3.11134 4.11202 4.47214 3.54075 2.62501 2.64776 2.06548 2.66627 2.06141 2.66285 2.62956 2.62764 2.06383 2.64258 2.06485 2.06496 2.38145 1.94942 1.40223 2.34104 1.62490 1.69364 1.94936 1.75387 1.40221 2.83568 1.62488 1.91493 2.02791 2.02784 2.10427 2.08717 2.09175 2.08555 2.10695 2.09068 2.09159 2.18453 2.00707 2.09472 2.06633 2.12214 2.09577 2.09124 2.09618 2.09448 2.09310 2.09561 1.99533 2.64622 0.05964 2.35241 1.99526 -1.99515 -2.35236 -0.05958 -1.14644 1.14633 1.96775 0.00012 -3.14136 -1.96745 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00007 -3.14153 0.00001 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14150 -0.00002 -0.00002 -0.00102 0.00037 0.00070 -0.00102 0.00163 0.00033 -0.00001 0.00005 0.00028 -0.00000 0.00065 -0.00103 -0.00011 0.00000 0.00050 0.00005 0.00003 0.01293 -0.00013 0.00049 0.00046 -0.00057 -0.00046 -0.00013 0.00074 0.00049 -0.00028 -0.00057 -0.00013 0.00011 0.00011 0.00009 -0.00003 -0.00006 0.00010 0.00004 -0.00014 -0.00024 -0.00058 0.00082 0.00005 -0.00004 -0.00001 0.00013 -0.00006 -0.00007 -0.00013 0.00006 0.00007 -0.00013 -0.00134 0.00001 0.00006 -0.00003 0.00002 -0.00006 -0.00001 -0.00002 0.00003 -0.00016 0.00000 -0.00000 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00112 -0.00135 -0.01392 -0.00139 0.00935 -0.01245 0.01692 -0.00001 0.00007 0.00027 0.00293 -0.00036 0.00369 -0.00910 -0.00094 0.00010 0.00172 0.00021 0.00002 0.03315 -0.00980 0.00507 0.01891 -0.00814 0.00434 -0.00507 0.00463 0.00725 -0.00897 -0.00632 0.00213 0.01751 0.02388 0.00059 -0.00041 -0.00018 0.00190 0.00170 -0.00359 -0.00339 -0.00168 0.00507 0.00089 -0.00003 -0.00086 0.00148 -0.00059 -0.00089 -0.00146 0.00086 0.00060 -0.01132 -0.08955 -0.01890 0.02946 -0.02911 0.01925 -0.03436 0.01400 -0.01959 0.02877 -0.02573 -0.01448 -0.02409 -0.00850 -0.00033 0.00083 -0.00063 0.00052 0.00044 0.00008 0.00075 0.00039 -0.00031 0.00048 -0.00146 -0.00067 0.00084 0.00021 0.00013 -0.00050 -0.00792 -0.00717 -0.00073 -0.00064 -0.00008 0.00002 0.00009 0.00045 -0.00000 0.00036 0.00896 -0.00112 -0.00135 -0.01392 -0.00139 0.00935 -0.01245 0.01692 -0.00001 0.00007 0.00027 0.00294 -0.00036 0.00369 -0.00910 -0.00094 0.00010 0.00172 0.00021 0.00002 0.03315 -0.00982 0.00507 0.01889 -0.00814 0.00435 -0.00509 0.00463 0.00731 -0.00899 -0.00625 0.00135 0.01694 0.02331 0.00059 -0.00041 -0.00018 0.00190 0.00170 -0.00359 -0.00339 -0.00168 0.00507 0.00089 -0.00003 -0.00086 0.00148 -0.00059 -0.00089 -0.00146 0.00086 0.00060 -0.01132 -0.08955 -0.01904 0.02956 -0.02923 0.01936 -0.03445 0.01414 -0.01971 0.02888 -0.02577 -0.01448 -0.02409 -0.00847 -0.00033 0.00083 -0.00063 0.00052 0.00044 0.00008 0.00075 0.00039 -0.00031 0.00047 -0.00145 -0.00067 0.00084 0.00021 0.00013 -0.00050 -0.00792 -0.00717 -0.00073 -0.00064 -0.00008 0.00002 0.00009 0.00046 -0.00000 0.00036 0.00896 1.83453 1.83430 4.45823 3.10995 4.12137 4.45969 3.55767 2.62500 2.64783 2.06575 2.66920 2.06105 2.66654 2.62046 2.62670 2.06393 2.64430 2.06505 2.06499 2.41461 1.93960 1.40730 2.35993 1.61677 1.69799 1.94427 1.75850 1.40952 2.82669 1.61863 1.91628 2.04485 2.05116 2.10485 2.08676 2.09157 2.08745 2.10865 2.08709 2.08820 2.18285 2.01213 2.09561 2.06630 2.12128 2.09725 2.09066 2.09528 2.09301 2.09396 2.09621 1.98400 2.55667 0.04060 2.38197 1.96603 -1.97578 -2.38681 -0.04544 -1.16616 1.17521 1.94198 -0.01437 3.11773 -1.97592 -0.00032 -3.14077 3.14096 0.00052 0.00044 -3.14151 -3.14085 0.00038 -0.00031 -3.14112 3.14015 -0.00066 0.00083 -3.14139 -3.14147 -0.00050 -0.00785 3.13449 -0.00072 3.14096 3.14151 0.00002 0.00009 -3.14114 3.14159 0.00036 -3.13273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.012931 0.001398 0.228270 0.062434 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.368672e-04 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1066.4303157229 20 20 20 1.00e+00 60 F 0.000000 1.588666 0.000000 2.746697 2.746649 0.000000 2.648914 3.733842 2.366564 0.000000 3.532608 3.532530 1.646452 3.345440 0.000000 0.971382 0.971383 2.175989 2.933887 2.885090 0.000000 3.733785 2.648783 2.366555 4.358981 3.345371 2.933836 0.000000 7.739469 7.739423 5.737784 5.958786 6.817318 7.496435 5.958793 0.000000 6.483154 6.483114 4.362682 4.758722 5.433169 6.193000 4.758759 1.389096 0.000000 6.573263 6.573169 4.096685 4.794244 4.768158 6.178076 4.794121 2.418700 1.410927 0.000000 7.904496 7.904362 5.352738 6.030809 5.764597 7.488222 6.030569 2.795972 2.440253 1.409120 0.000000 8.959150 8.959022 6.521037 7.013397 7.085998 8.593693 7.013170 2.424518 2.806859 2.424777 1.390488 0.000000 8.890850 8.890760 6.686420 6.986076 7.542420 8.601298 6.985955 1.401133 2.423274 2.796318 2.416199 1.398392 0.000000 7.952788 7.952779 6.238260 6.284518 7.482181 7.784435 6.284621 1.093003 2.150232 3.410031 3.888959 3.413831 2.163849 0.000000 5.600271 5.600288 3.754586 4.066507 5.063950 5.361326 4.066728 2.160482 1.090853 2.170227 3.427577 3.897687 3.415728 2.486025 0.000000 8.199606 8.199445 5.557102 6.371720 5.650842 7.732291 6.371402 3.887751 3.419354 2.154510 1.092133 2.171906 3.416890 4.980753 4.314687 0.000000 9.971914 9.971763 7.480372 7.987600 7.909883 9.589632 7.987313 3.415677 3.899524 3.415245 2.153701 1.092669 2.163819 4.316842 4.990356 2.505990 0.000000 9.862590 9.862501 7.736645 7.945054 8.630071 9.602079 7.944934 2.164455 3.410217 3.889046 3.406203 2.163524 1.092732 2.490266 4.315020 4.323112 2.493923 0.000000 5.684955 5.684855 3.041978 4.088056 3.436951 5.210613 4.087921 3.727568 2.487654 1.391504 2.361997 3.650731 4.183956 4.629131 2.760844 2.534297 4.515261 5.276375 0.000000 4.467404 4.467337 1.873687 3.096920 2.710114 4.002660 3.096884 4.107582 2.723162 2.229123 3.487559 4.650743 4.900431 4.797030 2.469871 3.787337 5.607410 5.974864 1.260210 0.000000 C6H7Cl2MoNO3 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9250793 0.2346329 0.2221855 1 -1501.12087270 0.3161 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=934118196. 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= 3.51D-14 1.59D-09 XBig12= 1.73D+03 3.09D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 1.04D+03 6.96D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 6.66D+01 1.77D+00. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D+00 2.06D-01. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 6.91D-03 1.73D-02. 60 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 5.75D-05 1.19D-03. 56 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 3.30D-07 6.60D-05. 33 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.51D-09 4.70D-06. 5 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.94D-12 2.54D-07. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.49D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 63 vectors. Isotropic polarizability for W= 0.000000 219.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5929.500S 2022-07-13T15:03:57.000 -23.2106 -14.3252 -0.0024 -0.0022 -0.0017 2.2883 16.9182 37.3928 38.9762 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 12.1447 34.6256 38.0314 86.4675 94.4541 134.4451 148.9887 159.0277 188.3449 201.2770 270.4660 280.4837 291.5838 311.3445 321.0652 341.9831 362.5106 396.2572 418.7991 426.4199 513.9561 555.9826 619.6486 648.2949 698.4377 715.0847 785.3332 845.1789 847.9646 938.9923 1000.6241 1002.0600 1022.0641 1041.6676 1074.8666 1098.1563 1157.6683 1164.9064 1245.6324 1320.8739 1352.5786 1401.1106 1487.3773 1505.2031 1543.0031 1636.0330 1652.2206 3195.1433 3203.7912 3213.3335 3221.4983 3228.3173 3733.5337 3831.8243 4.5502 6.8270 9.3829 18.1161 6.2860 6.8181 3.5440 10.2833 8.5694 12.9097 3.2181 1.3260 6.7387 22.1886 15.0751 11.2072 3.0953 10.7937 3.0039 1.7595 3.0643 9.0616 6.4034 1.2590 1.7040 9.3950 1.8877 1.2590 6.2444 1.4397 1.3680 4.7353 1.3323 2.0853 17.3472 1.3655 1.2420 1.0883 3.5423 1.3820 12.2357 8.1434 2.6344 2.3654 1.0918 6.1261 6.2474 1.0866 1.0905 1.0944 1.0985 1.0952 1.0434 1.0860 0.0004 0.0048 0.0080 0.0798 0.0330 0.0726 0.0464 0.1532 0.1791 0.3081 0.1387 0.0615 0.3376 1.2673 0.9156 0.7722 0.2397 0.9986 0.3104 0.1885 0.4769 1.6503 1.4486 0.3118 0.4898 2.8305 0.6859 0.5299 2.6454 0.7479 0.8070 2.8015 0.8200 1.3332 11.8083 0.9702 0.9807 0.8702 3.2383 1.4207 13.1888 9.4189 3.4338 3.1575 1.5316 9.6609 10.0481 6.5359 6.5950 6.6582 6.7169 6.7248 8.5696 9.3951 0.3031 6.7313 2.4066 6.2171 0.2253 11.7081 7.2731 30.1293 0.1717 0.0514 5.3583 24.6478 16.3006 10.6672 27.0617 11.9372 313.1310 96.5207 1.7607 144.0065 5.3250 15.1959 1.2830 23.1896 36.5711 40.2391 46.3467 0.1300 6.6275 4.2365 0.0455 0.1994 0.0017 8.2453 233.2018 10.8945 3.0277 2.7876 13.4831 1.2764 574.7900 0.0145 7.0390 8.2418 158.4388 1.4850 3.6684 2.7496 6.0951 10.5769 14.4817 2.9609 125.6097 208.3370 0.05 0.15 0.06 -0.05 0.15 -0.05 -0.00 -0.03 -0.00 0.07 0.01 0.08 0.00 -0.03 0.00 -0.00 0.09 0.00 -0.07 0.01 -0.08 0.00 -0.22 0.00 0.00 -0.21 -0.00 0.00 0.03 -0.00 -0.00 0.25 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 -0.00 -0.00 0.43 0.00 -0.00 0.41 0.00 0.00 -0.01 0.00 -0.00 0.07 -0.00 0.00 -0.07 -0.00 0.24 -0.00 -0.30 0.24 0.00 -0.30 0.01 -0.00 0.03 0.12 -0.01 0.00 -0.22 -0.00 -0.04 0.12 0.00 -0.24 0.12 0.01 0.00 -0.21 -0.00 -0.06 -0.16 -0.00 0.05 -0.04 0.00 0.06 0.03 0.00 -0.04 -0.02 0.00 -0.15 -0.14 -0.00 -0.15 -0.30 -0.00 -0.06 -0.21 -0.00 0.13 0.12 0.00 -0.03 0.03 0.00 -0.22 -0.18 -0.00 -0.24 0.02 0.00 0.16 -0.04 -0.00 0.25 0.14 0.27 0.02 -0.14 0.27 -0.02 0.00 -0.04 -0.00 0.24 -0.07 -0.09 -0.00 0.05 -0.00 0.00 0.21 -0.00 -0.24 -0.07 0.09 -0.00 0.28 0.00 -0.00 0.12 0.00 -0.00 -0.04 0.00 0.00 -0.04 -0.00 -0.00 0.11 -0.00 -0.00 0.27 -0.00 -0.00 0.41 0.00 -0.00 0.14 0.00 0.00 -0.17 -0.00 0.00 0.10 -0.00 -0.00 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0.115277e+01 0.061743 0.142167 20 0.114645e+01 0.059354 0.136667 21 0.109138e+01 0.037975 0.087441 22 0.107337e+01 0.030751 0.070807 23 0.105294e+01 0.022403 0.051584 0.100000e+01 0.000000 0.000000 0.213379e+09 8.329151 19.178578 0.395208e+07 6.596826 15.189754 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1208727 0.316054 0. 0.015751 0.0 0.002316 0.1299036 0.1451665 -1500.9757062 -1500.974762 -1501.0369239 C01 [X(C6H7Cl2Mo1N1O3)] -0.5342011 0.0009053 -1.5975055 0.4980393 -0.0458368 0.0253766 -0.0391653 0.3638634 -0.0223739 -0.0194968 -0.0176389 0.3042708 0.4980907 0.0457987 0.0254417 0.0391409 0.3638237 0.0224225 -0.0194922 0.0176941 0.3043036 0.8927961 0.0001941 -0.1931119 0.0002329 2.2655045 -0.0000618 -0.2226552 -0.0000112 2.2205024 -0.2722025 0.0385001 -0.0304187 0.6266395 -1.0516783 0.2503465 -0.3662384 0.3301247 -0.4398929 -0.4899893 -0.0002038 0.3425305 -0.0007889 -0.3096054 0.0006986 1.0012353 0.0005926 -1.377156 -1.1450229 0.0001145 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-0.000041712 -0.000000182 0.000073366 -0.000023966 0.000000059 0.000012417 0.000036852 0.000000030 0.000037551 0.000023746 -0.000000007 0.000001588 0.010931257 -0.000005613 0.006889246 -0.008610481 0.000007569 -0.008444294 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) #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:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-s-new.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral=(ecpacc=13,acc2e=13,Sup 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=1,27=13,30=1,53=13,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,6=10,32=2,38=6,53=158,87=13/2 6/7=2,8=2,9=2,10=2,28=1,40=2,87=13/1,7 99/5=1,9=1/99 cis-8-s-new NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-s-new.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1066.4303157229 20 20 20 1.00e+00 60 F 0.000000 1.588666 0.000000 2.746697 2.746649 0.000000 2.648914 3.733842 2.366564 0.000000 3.532608 3.532530 1.646452 3.345440 0.000000 0.971382 0.971383 2.175989 2.933887 2.885090 0.000000 3.733785 2.648783 2.366555 4.358981 3.345371 2.933836 0.000000 7.739469 7.739423 5.737784 5.958786 6.817318 7.496435 5.958793 0.000000 6.483154 6.483114 4.362682 4.758722 5.433169 6.193000 4.758759 1.389096 0.000000 6.573263 6.573169 4.096685 4.794244 4.768158 6.178076 4.794121 2.418700 1.410927 0.000000 7.904496 7.904362 5.352738 6.030809 5.764597 7.488222 6.030569 2.795972 2.440253 1.409120 0.000000 8.959150 8.959022 6.521037 7.013397 7.085998 8.593693 7.013170 2.424518 2.806859 2.424777 1.390488 0.000000 8.890850 8.890760 6.686420 6.986076 7.542420 8.601298 6.985955 1.401133 2.423274 2.796318 2.416199 1.398392 0.000000 7.952788 7.952779 6.238260 6.284518 7.482181 7.784435 6.284621 1.093003 2.150232 3.410031 3.888959 3.413831 2.163849 0.000000 5.600271 5.600288 3.754586 4.066507 5.063950 5.361326 4.066728 2.160482 1.090853 2.170227 3.427577 3.897687 3.415728 2.486025 0.000000 8.199606 8.199445 5.557102 6.371720 5.650842 7.732291 6.371402 3.887751 3.419354 2.154510 1.092133 2.171906 3.416890 4.980753 4.314687 0.000000 9.971914 9.971763 7.480372 7.987600 7.909883 9.589632 7.987313 3.415677 3.899524 3.415245 2.153701 1.092669 2.163819 4.316842 4.990356 2.505990 0.000000 9.862590 9.862501 7.736645 7.945054 8.630071 9.602079 7.944934 2.164455 3.410217 3.889046 3.406203 2.163524 1.092732 2.490266 4.315020 4.323112 2.493923 0.000000 5.684955 5.684855 3.041978 4.088056 3.436951 5.210613 4.087921 3.727568 2.487654 1.391504 2.361997 3.650731 4.183956 4.629131 2.760844 2.534297 4.515261 5.276375 0.000000 4.467404 4.467337 1.873687 3.096920 2.710114 4.002660 3.096884 4.107582 2.723162 2.229123 3.487559 4.650743 4.900431 4.797030 2.469871 3.787337 5.607410 5.974864 1.260210 0.000000 C6H7Cl2MoNO3 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9250793 0.2346329 0.2221855 1 -1501.12087270 0.3161 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 -0.00092 -0.00092 0.00000 -0.00313 0.01394 0.00724 -0.00313 -0.01651 0.02154 -0.03160 0.02139 -0.01714 0.02302 0.00080 -0.00183 -0.00179 0.00084 -0.00195 0.10906 0.00032 -2.05218 -2.05221 -0.00030 -0.68674 -4.22606 -2.19564 -0.68655 -9.28154 12.10974 -17.76420 12.02238 -9.63286 12.94091 1.78405 -4.08927 -3.99830 1.88273 -4.34794 17.61837 -0.09805 -0.73227 -0.73228 -0.00011 -0.24504 -1.50796 -0.78346 -0.24498 -3.31188 4.32106 -6.33871 4.28988 -3.43725 4.61764 0.63659 -1.45915 -1.42669 0.67181 -1.55145 6.28667 -0.03499 -0.68454 -0.68454 -0.00010 -0.22907 -1.40966 -0.73239 -0.22901 -3.09599 4.03937 -5.92550 4.01023 -3.21318 4.31662 0.59509 -1.36403 -1.33369 0.62801 -1.45032 5.87686 -0.03271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.003079 -0.003079 -0.056934 -0.126632 0.030876 -0.001929 -0.126635 0.029632 -0.060599 0.045288 -0.059796 0.028655 -0.063681 0.002792 -0.000461 -0.004593 0.000302 0.005530 -0.425282 -0.034933 0.002468 0.002468 -0.072506 0.051480 0.006330 0.000690 0.051480 -0.054790 0.117848 -0.086766 0.121161 -0.058315 0.130550 -0.001651 -0.000543 -0.002143 -0.001810 -0.000075 0.841155 0.034360 0.000611 0.000611 0.129439 0.075153 -0.037205 0.001239 0.075155 0.025159 -0.057249 0.041478 -0.061365 0.029659 -0.066869 -0.001142 0.001004 0.006736 0.001508 -0.005454 -0.415873 0.000573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.001852 -0.001852 0.000007 -0.109924 -0.000001 0.000001 0.109895 -0.000005 0.000010 -0.000003 0.000014 -0.000004 0.000011 -0.000000 -0.000003 -0.000000 0.000001 0.000002 0.000015 -0.000005 -0.004251 -0.004252 -0.040597 0.022249 0.008358 -0.001938 0.022276 -0.000156 -0.000125 -0.011743 -0.000486 -0.002878 -0.002365 0.000534 0.007754 0.000822 -0.002557 -0.006951 -0.014082 -0.009795 0.001131 -0.001131 -0.000037 -0.018361 0.000008 -0.000000 0.018356 -0.000023 0.000056 -0.000036 0.000053 -0.000025 0.000057 -0.000000 -0.000001 -0.000002 -0.000001 0.000002 0.000282 0.000011 PT373.200S 2022-07-13T15:04:07.000 -101.46727 -101.46727 -19.22332 -19.22273 -19.18488 -14.39948 -10.21767 -10.19383 -10.19334 -10.19331 -10.19190 -10.19038 -9.44312 -9.44312 -7.20521 -7.20520 -7.20099 -7.20098 -7.19984 -7.19984 -2.66287 -1.69638 -1.65116 -1.64150 -1.15151 -1.08774 -0.93543 -0.88110 -0.81682 -0.79483 -0.78972 -0.75861 -0.71791 -0.62609 -0.62343 -0.61512 -0.56220 -0.52088 -0.50157 -0.49610 -0.49464 -0.45613 -0.44538 -0.43784 -0.43398 -0.42716 -0.42181 -0.39519 -0.39145 -0.38676 -0.37737 -0.35837 -0.34923 -0.33383 -0.32194 -0.31863 -0.31640 -0.29486 -0.27685 -0.27421 -0.21193 -0.11267 -0.08568 -0.07171 -0.05595 -0.02454 -0.00088 0.00124 0.00725 0.06477 0.07021 0.07090 0.08304 0.11135 0.11419 0.12448 0.13227 0.14372 0.15775 0.17376 0.17703 0.24271 0.24673 0.27188 0.28036 0.29639 0.29966 0.31413 0.33348 0.33956 0.35120 0.37601 0.37857 0.39296 0.40198 0.40859 0.41254 0.41564 0.45095 0.46370 0.46519 0.48511 0.49693 0.53223 0.53907 0.54581 0.57474 0.57554 0.58199 0.59753 0.60713 0.63708 0.64852 0.66557 0.66951 0.68453 0.68885 0.70281 0.71544 0.73023 0.74150 0.74841 0.75386 0.75752 0.77528 0.77912 0.78130 0.79218 0.79985 0.80240 0.81189 0.82221 0.82565 0.83433 0.83702 0.87324 0.90827 0.91858 0.92509 0.93464 0.97223 0.98616 0.99388 1.01482 1.02912 1.03008 1.05551 1.08507 1.09562 1.13534 1.14067 1.16321 1.16409 1.20742 1.21844 1.22634 1.23915 1.24904 1.25348 1.26310 1.26466 1.28905 1.29921 1.30462 1.33072 1.34490 1.38039 1.40247 1.40419 1.43791 1.47086 1.51386 1.53186 1.58977 1.59829 1.64102 1.65418 1.67129 1.67299 1.72605 1.73133 1.73158 1.74247 1.74577 1.75990 1.77064 1.77320 1.78387 1.80897 1.88488 1.90457 1.92830 1.95420 1.95901 1.96703 1.99272 2.01036 2.08660 2.12206 2.13038 2.13327 2.15052 2.16111 2.17481 2.20396 2.26950 2.28695 2.30579 2.33143 2.33778 2.40789 2.49825 2.52845 2.57306 2.59468 2.59656 2.61570 2.63053 2.65505 2.68812 2.71219 2.71465 2.76033 2.80293 2.81430 2.82814 2.84152 2.86829 2.90200 2.90520 3.03021 3.03272 3.07706 3.08789 3.10263 3.17252 3.39586 3.46221 3.60233 3.71314 3.73682 39.56855 -101.46738 -101.46738 -19.22311 -19.22260 -19.18374 -14.39132 -10.21921 -10.19293 -10.19203 -10.19169 -10.19142 -10.19114 -9.44323 -9.44322 -7.20520 -7.20519 -7.20104 -7.20103 -7.20029 -7.20028 -2.67769 -1.70246 -1.67327 -1.66412 -1.14667 -1.08769 -0.93355 -0.87878 -0.81155 -0.79562 -0.79059 -0.75713 -0.71168 -0.62467 -0.62389 -0.61345 -0.56105 -0.52042 -0.49951 -0.49307 -0.48328 -0.45618 -0.44483 -0.43790 -0.43400 -0.42861 -0.42107 -0.39410 -0.38876 -0.38808 -0.37622 -0.35806 -0.35275 -0.33441 -0.32224 -0.32059 -0.31631 -0.28938 -0.27257 -0.26791 -0.22599 -0.10659 -0.09232 -0.07826 -0.06064 -0.02048 -0.00513 0.00638 0.01365 0.06478 0.07024 0.07081 0.08270 0.11138 0.11313 0.12461 0.13283 0.14913 0.15826 0.17207 0.17718 0.24571 0.24866 0.27270 0.28030 0.29566 0.29633 0.31243 0.33095 0.33117 0.35265 0.37324 0.37906 0.39292 0.39858 0.40921 0.41231 0.41567 0.45284 0.46489 0.46770 0.48688 0.49750 0.53472 0.54418 0.54740 0.57401 0.57532 0.58320 0.59972 0.60966 0.63744 0.65016 0.66558 0.66986 0.68692 0.68982 0.70454 0.71521 0.73119 0.74328 0.74678 0.75387 0.75809 0.77730 0.77846 0.78113 0.79120 0.80039 0.80876 0.81269 0.82227 0.82633 0.83345 0.85103 0.87477 0.90791 0.91842 0.92508 0.93433 0.97433 0.98771 0.99250 1.01475 1.02738 1.03065 1.05608 1.08456 1.09226 1.13480 1.13913 1.16551 1.16789 1.20536 1.21934 1.22754 1.23613 1.25006 1.25248 1.26500 1.26509 1.28629 1.29634 1.30266 1.31802 1.33882 1.36514 1.40144 1.40640 1.43142 1.46888 1.51309 1.53059 1.58775 1.58968 1.64068 1.65434 1.67149 1.67256 1.72775 1.73198 1.73280 1.74412 1.74427 1.75751 1.77094 1.77532 1.78341 1.80951 1.88809 1.90419 1.92964 1.95256 1.96074 1.96738 2.00572 2.01089 2.08607 2.12298 2.13163 2.14327 2.15052 2.16343 2.17497 2.20585 2.27173 2.28944 2.31026 2.33325 2.33973 2.41369 2.50739 2.53014 2.57685 2.59724 2.59955 2.61789 2.63349 2.65681 2.69708 2.71244 2.71490 2.76239 2.80361 2.81509 2.82889 2.84161 2.86948 2.90523 2.90713 3.03089 3.03279 3.08784 3.08822 3.10448 3.17370 3.39735 3.46216 3.60371 3.71622 3.73668 39.56370 1-A. 0.8131 -0.2376 0.5314 0.1064 0.9582 0.2656 -0.5723 -0.1594 0.8044 -0.0064 0.003 0.0034 -3.414 1.594 1.82 -1.218 0.569 0.65 -1.139 0.532 0.607 1 H 1 0.8131 0.2375 0.5315 -0.1065 0.9583 -0.2654 -0.5723 0.1592 0.8044 -0.0064 0.003 0.0034 -3.414 1.594 1.821 -1.218 0.569 0.65 -1.139 0.532 0.607 2 H 1 0.0 1.0 2.0E-4 0.979 -1.0E-4 0.204 -0.204 -2.0E-4 0.979 -0.0725 -0.0654 0.1379 2.533 2.284 -4.817 0.904 0.815 -1.719 0.845 0.762 -1.607 3 Mo 95 0.9035 0.4259 -0.0482 -0.1812 0.4814 0.8575 -0.3884 0.7661 -0.5121 -0.1796 0.0601 0.1195 -9.402 3.148 6.254 -3.355 1.123 2.232 -3.136 1.05 2.086 4 Cl 35 -0.1201 -2.0E-4 0.9928 -0.0 1.0 2.0E-4 0.9928 -0.0 0.1201 -0.0382 0.0063 0.0319 2.765 -0.458 -2.307 0.987 -0.163 -0.823 0.922 -0.153 -0.77 5 O 17 0.9035 -2.0E-4 0.4285 1.0E-4 1.0 4.0E-4 -0.4285 -3.0E-4 0.9035 -0.0028 7.0E-4 0.0022 0.206 -0.05 -0.156 0.074 -0.018 -0.056 0.069 -0.017 -0.052 6 O 17 0.9035 -0.4258 -0.0483 -0.1812 -0.4817 0.8574 0.3884 0.7659 0.5123 -0.1796 0.0601 0.1195 -9.401 3.147 6.253 -3.354 1.123 2.231 -3.136 1.05 2.086 7 Cl 35 1.0E-4 1.0 3.0E-4 0.0348 -3.0E-4 0.9994 0.9994 -0.0 -0.0348 -0.0548 0.0252 0.0296 -7.352 3.375 3.977 -2.623 1.204 1.419 -2.452 1.126 1.327 8 C 13 0.9993 -1.0E-4 0.0372 -0.0372 -3.0E-4 0.9993 1.0E-4 1.0 3.0E-4 -0.0606 -0.0572 0.1178 -8.132 -7.682 15.814 -2.902 -2.741 5.643 -2.713 -2.562 5.275 9 C 13 0.0 1.0 3.0E-4 0.648 -3.0E-4 0.7616 0.7616 2.0E-4 -0.648 -0.0868 0.0315 0.0553 -11.643 4.225 7.418 -4.155 1.508 2.647 -3.884 1.409 2.474 10 C 13 0.2737 -3.0E-4 0.9618 0.9618 0.0 -0.2737 1.0E-4 1.0 3.0E-4 -0.0615 -0.0597 0.1212 -8.253 -8.005 16.259 -2.945 -2.857 5.801 -2.753 -2.67 5.423 11 C 13 1.0E-4 1.0 3.0E-4 0.7655 -2.0E-4 0.6435 -0.6435 -2.0E-4 0.7655 -0.0583 0.0262 0.0321 -7.825 3.521 4.305 -2.792 1.256 1.536 -2.61 1.174 1.436 12 C 13 0.4697 -3.0E-4 0.8828 0.8828 1.0E-4 -0.4697 1.0E-4 1.0 3.0E-4 -0.0681 -0.0624 0.1305 -9.142 -8.377 17.519 -3.262 -2.989 6.251 -3.049 -2.794 5.844 13 C 13 1.0E-4 1.0 3.0E-4 -0.1321 -2.0E-4 0.9912 0.9912 -1.0E-4 0.1321 -0.0017 -0.0012 0.0029 -0.881 -0.647 1.528 -0.314 -0.231 0.545 -0.294 -0.216 0.51 14 H 1 0.7396 2.0E-4 -0.673 0.0 1.0 3.0E-4 0.673 -3.0E-4 0.7396 -0.0075 -5.0E-4 0.0081 -4.011 -0.29 4.3 -1.431 -0.103 1.535 -1.338 -0.097 1.434 15 H 1 0.9974 -1.0E-4 -0.072 1.0E-4 1.0 3.0E-4 0.072 -3.0E-4 0.9974 -0.0047 -0.0021 0.0068 -2.482 -1.144 3.626 -0.886 -0.408 1.294 -0.828 -0.381 1.209 16 H 1 1.0E-4 1.0 3.0E-4 0.7841 -3.0E-4 0.6207 -0.6207 -2.0E-4 0.7841 -0.0018 -0.0017 0.0035 -0.966 -0.919 1.884 -0.345 -0.328 0.672 -0.322 -0.306 0.629 17 H 1 0.4359 -3.0E-4 0.9 1.0E-4 1.0 3.0E-4 0.9 1.0E-4 -0.4359 -0.0088 -1.0E-4 0.0089 -4.706 -0.04 4.747 -1.679 -0.014 1.694 -1.57 -0.013 1.583 18 H 1 0.8114 -1.0E-4 0.5844 -0.5844 -2.0E-4 0.8114 0.0 1.0 2.0E-4 -0.4354 -0.4057 0.8412 -16.793 -15.648 32.441 -5.992 -5.584 11.576 -5.602 -5.22 10.821 19 N 14 -1.3578 0.0005 -4.0604 4.2815 -70.3177 -115.8495 -101.7470 -0.0009 10.1667 -0.0028 25.6537 -19.8781 -5.7756 -0.0009 10.1667 -0.0028 -102.0250 -0.0067 -8.6639 -39.7222 0.0000 -43.6343 -24.5651 0.0049 8.9415 -0.0081 -3810.4911 -879.6091 -612.8114 -0.0365 166.8589 0.0057 0.0004 15.7835 -0.0096 -986.0008 -775.6446 -250.1407 -0.0412 1.4413 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C201-45 UVIQOSKI 2022-07-13T00:00:00.000 0 cis-8-s-new NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.1208727 S2=0.316054 S2-1=0. S2A=0.015751 RMSD=0.000e+00 Dipole=-0.5342011,0.0009053,-1.5975055 Quadrupole=19.0727984,-14.7788721,-4.2939264,-0.0055485,7.5588175,-0.006948 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -3.7863177613 0.79515305 -1.1137744892 0 -3.7862773265 -0.7935127457 -1.1146471455 0 -1.5439881984 0.0000395687 0.2588494158 0 -1.5740243903 2.1800758087 -0.6615649909 0 -2.0142561938 -0.0009284309 1.8367120302 0 -3.537455059 0.0005522878 -0.6135143911 0 -1.5740912593 -2.1789048595 -0.6641238493 0 3.8996684937 0.0010346754 -1.5546469094 0 2.6460517164 0.0007330989 -0.9562884518 0 2.548177185 -0.0002663521 0.4512392971 0 3.7189014077 -0.0009426303 1.2354742553 0 4.966909863 -0.0006351324 0.6223424236 0 5.0623677191 0.0003530548 -0.7727869703 0 3.9772589111 0.0018130373 -2.644892478 0 1.739201132 0.0012683547 -1.5625731304 0 3.6156473913 -0.0017105235 2.3227147289 0 5.8726012296 -0.0011677903 1.2336111031 0 6.0432073638 0.0005974687 -1.2544687401 0 1.3577631504 -0.0006637992 1.1717931896 0 0.3190646256 -0.000127141 0.4581871024 Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral=(ecpacc=13,acc2e=13,SuperFineGrid) SCF=(Conver=10) #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:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8-1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-8-s-new.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral=(ecpacc=13,acc2e=13,Sup 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=1,27=13,30=1,53=13,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,6=10,32=2,38=6,53=158,87=13/2 6/7=3,8=2,9=2,10=2,28=1,87=13/1 99/5=1,6=200,9=1/99 cis-8-s-new wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-8-s-new.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1066.4303157229 20 20 20 1.00e+00 60 F 0.000000 1.588666 0.000000 2.746697 2.746649 0.000000 2.648914 3.733842 2.366564 0.000000 3.532608 3.532530 1.646452 3.345440 0.000000 0.971382 0.971383 2.175989 2.933887 2.885090 0.000000 3.733785 2.648783 2.366555 4.358981 3.345371 2.933836 0.000000 7.739469 7.739423 5.737784 5.958786 6.817318 7.496435 5.958793 0.000000 6.483154 6.483114 4.362682 4.758722 5.433169 6.193000 4.758759 1.389096 0.000000 6.573263 6.573169 4.096685 4.794244 4.768158 6.178076 4.794121 2.418700 1.410927 0.000000 7.904496 7.904362 5.352738 6.030809 5.764597 7.488222 6.030569 2.795972 2.440253 1.409120 0.000000 8.959150 8.959022 6.521037 7.013397 7.085998 8.593693 7.013170 2.424518 2.806859 2.424777 1.390488 0.000000 8.890850 8.890760 6.686420 6.986076 7.542420 8.601298 6.985955 1.401133 2.423274 2.796318 2.416199 1.398392 0.000000 7.952788 7.952779 6.238260 6.284518 7.482181 7.784435 6.284621 1.093003 2.150232 3.410031 3.888959 3.413831 2.163849 0.000000 5.600271 5.600288 3.754586 4.066507 5.063950 5.361326 4.066728 2.160482 1.090853 2.170227 3.427577 3.897687 3.415728 2.486025 0.000000 8.199606 8.199445 5.557102 6.371720 5.650842 7.732291 6.371402 3.887751 3.419354 2.154510 1.092133 2.171906 3.416890 4.980753 4.314687 0.000000 9.971914 9.971763 7.480372 7.987600 7.909883 9.589632 7.987313 3.415677 3.899524 3.415245 2.153701 1.092669 2.163819 4.316842 4.990356 2.505990 0.000000 9.862590 9.862501 7.736645 7.945054 8.630071 9.602079 7.944934 2.164455 3.410217 3.889046 3.406203 2.163524 1.092732 2.490266 4.315020 4.323112 2.493923 0.000000 5.684955 5.684855 3.041978 4.088056 3.436951 5.210613 4.087921 3.727568 2.487654 1.391504 2.361997 3.650731 4.183956 4.629131 2.760844 2.534297 4.515261 5.276375 0.000000 4.467404 4.467337 1.873687 3.096920 2.710114 4.002660 3.096884 4.107582 2.723162 2.229123 3.487559 4.650743 4.900431 4.797030 2.469871 3.787337 5.607410 5.974864 1.260210 0.000000 C6H7Cl2MoNO3 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:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.9250793 0.2346329 0.2221855 1 -1501.12087270 0.3161 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.467271 -101.467269 -19.223324 -19.222734 -19.184880 -14.399476 -10.217673 -10.193833 -10.193337 -10.193308 -10.191896 -10.190382 -9.443119 -9.443116 -7.205206 -7.205200 -7.200986 -7.200980 -7.199838 -7.199836 -2.662871 -1.696384 -1.651163 -1.641498 -1.151508 -1.087738 -0.935426 -0.881104 -0.816824 -0.794835 -0.789716 -0.758608 -0.717913 -0.626091 -0.623434 -0.615119 -0.562205 -0.520882 -0.501565 -0.496098 -0.494635 -0.456129 -0.445382 -0.437845 -0.433978 -0.427159 -0.421813 -0.395192 -0.391450 -0.386761 -0.377374 -0.358369 -0.349229 -0.333835 -0.321944 -0.318635 -0.316402 -0.294858 -0.276849 -0.274214 -0.211927 -0.112668 -0.085685 -0.071705 -0.055954 -0.024544 -0.000878 0.001240 0.007251 0.064770 0.070213 0.070899 0.083045 0.111351 0.114190 0.124475 0.132265 0.143724 0.157752 0.173762 0.177031 0.242715 0.246730 0.271881 0.280364 0.296389 0.299658 0.314129 0.333481 0.339555 0.351203 0.376013 0.378567 0.392957 0.401984 0.408594 0.412541 0.415643 0.450955 0.463704 0.465191 0.485111 0.496928 0.532228 0.539065 0.545811 0.574743 0.575539 0.581986 0.597531 0.607132 0.637077 0.648520 0.665566 0.669512 0.684531 0.688853 0.702807 0.715441 0.730226 0.741502 0.748407 0.753856 0.757522 0.775284 0.779118 0.781297 0.792176 0.799854 0.802405 0.811893 0.822208 0.825646 0.834328 0.837018 0.873244 0.908270 0.918582 0.925092 0.934642 0.972234 0.986160 0.993875 1.014819 1.029124 1.030077 1.055508 1.085073 1.095616 1.135344 1.140673 1.163205 1.164092 1.207422 1.218436 1.226344 1.239152 1.249044 1.253477 1.263096 1.264659 1.289046 1.299207 1.304622 1.330717 1.344901 1.380395 1.402468 1.404193 1.437910 1.470859 1.513860 1.531861 1.589769 1.598295 1.641022 1.654181 1.671286 1.672990 1.726053 1.731334 1.731578 1.742474 1.745770 1.759896 1.770644 1.773203 1.783867 1.808974 1.884884 1.904567 1.928304 1.954197 1.959012 1.967025 1.992720 2.010363 2.086596 2.122060 2.130377 2.133270 2.150524 2.161106 2.174807 2.203961 2.269499 2.286951 2.305794 2.331435 2.337775 2.407891 2.498249 2.528446 2.573062 2.594677 2.596562 2.615704 2.630532 2.655053 2.688125 2.712192 2.714646 2.760334 2.802928 2.814299 2.828142 2.841520 2.868288 2.901996 2.905201 3.030215 3.032719 3.077061 3.087887 3.102633 3.172524 3.395855 3.462209 3.602332 3.713142 3.736822 39.568546 136.956805 136.956806 28.748897 28.748671 28.753951 21.768534 15.744020 15.746376 15.749909 15.745477 15.742641 15.744468 21.655931 21.656099 20.542875 20.543708 20.553481 20.554172 20.554461 20.554477 1.435666 1.931723 1.940305 1.956022 2.875749 2.891457 3.406543 1.827477 2.124431 3.120386 3.167617 1.738191 2.113735 1.779524 1.852079 1.741396 1.431841 1.963363 1.573122 1.834096 1.732367 1.537405 1.648994 1.701644 1.783102 2.040251 2.291960 2.280481 1.094061 2.114834 1.493924 1.436535 2.272784 1.926215 2.198915 2.245047 2.274964 1.675388 1.125591 2.323661 1.839425 2.326895 2.620268 2.665376 2.546751 1.344235 2.172107 1.644608 1.246295 0.984057 0.670418 0.659335 0.898168 0.757625 1.150859 0.866737 0.951408 1.735531 1.011924 1.474179 1.193137 2.291215 1.964909 1.693398 1.427046 1.306670 1.555746 1.605280 2.040819 1.495111 1.861807 1.661058 2.062523 1.384814 1.943444 1.394710 1.467844 1.711075 2.110540 1.961133 1.861890 1.686306 1.661555 1.894752 1.979859 2.583323 2.108887 2.180956 2.278279 2.093559 2.109634 2.610218 2.642263 2.969806 2.620015 2.092173 2.564741 2.866953 2.462243 2.763509 2.845239 2.902556 2.811107 2.844594 2.790954 2.370342 2.463118 2.438504 2.911206 2.543792 2.897762 2.782666 3.019977 2.952172 3.039291 2.745240 2.958538 4.106720 3.169807 3.258996 2.672018 2.732816 3.616043 3.378843 3.547537 3.331734 2.763939 3.628550 3.660507 3.870874 3.929727 2.875554 2.143431 2.913272 3.104821 2.255688 3.495141 2.682038 2.800562 2.500422 2.577118 2.597718 2.613808 2.928337 3.252046 2.867757 2.958604 3.169126 2.640558 3.871721 3.447536 2.850862 3.609483 3.814597 3.591537 2.869413 2.991506 2.463715 3.447442 3.133914 2.994932 2.731903 2.951310 2.665511 3.705259 3.141179 2.822238 3.206826 3.573859 3.248761 3.398715 2.878167 3.800681 2.974695 3.080249 3.465773 3.419260 3.209425 3.425323 3.567463 3.366353 4.092877 3.750306 4.191620 3.791273 3.569683 3.550568 4.063388 3.468970 4.073165 3.731848 4.503952 3.948006 4.393023 4.231587 4.483832 3.928736 4.384160 4.373201 4.243427 4.600779 4.601300 4.644218 4.602430 4.620899 4.672812 4.624551 4.825324 4.831495 4.564755 5.007657 4.687731 4.839856 4.996024 4.983174 5.002101 5.292248 5.547380 5.510659 5.838154 5.870022 8.624913 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 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 -101.467383 -101.467382 -19.223108 -19.222603 -19.183739 -14.391319 -10.219214 -10.192930 -10.192028 -10.191694 -10.191423 -10.191137 -9.443227 -9.443224 -7.205196 -7.205189 -7.201036 -7.201030 -7.200287 -7.200285 -2.677691 -1.702461 -1.673266 -1.664121 -1.146674 -1.087687 -0.933550 -0.878779 -0.811546 -0.795620 -0.790585 -0.757135 -0.711680 -0.624670 -0.623892 -0.613451 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1.014754 1.027385 1.030649 1.056083 1.084557 1.092264 1.134796 1.139126 1.165510 1.167889 1.205358 1.219343 1.227543 1.236134 1.250059 1.252481 1.265002 1.265089 1.286295 1.296340 1.302665 1.318022 1.338823 1.365141 1.401440 1.406405 1.431417 1.468880 1.513088 1.530587 1.587753 1.589684 1.640678 1.654342 1.671493 1.672561 1.727752 1.731978 1.732796 1.744125 1.744270 1.757509 1.770940 1.775318 1.783405 1.809508 1.888088 1.904191 1.929640 1.952560 1.960742 1.967376 2.005718 2.010891 2.086071 2.122984 2.131630 2.143273 2.150522 2.163427 2.174973 2.205849 2.271733 2.289445 2.310257 2.333246 2.339733 2.413693 2.507392 2.530141 2.576845 2.597241 2.599554 2.617893 2.633490 2.656814 2.697081 2.712435 2.714901 2.762389 2.803614 2.815093 2.828890 2.841614 2.869478 2.905229 2.907130 3.030893 3.032793 3.087836 3.088224 3.104483 3.173701 3.397351 3.462163 3.603714 3.716222 3.736678 39.563698 136.956757 136.956758 28.749050 28.748825 28.755083 21.776901 15.742430 15.752958 15.741786 15.759553 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-0.0583 0.0262 0.0321 -7.825 3.521 4.305 -2.792 1.256 1.536 -2.61 1.174 1.436 12 C 13 0.4697 -3.0E-4 0.8828 0.8828 1.0E-4 -0.4697 1.0E-4 1.0 3.0E-4 -0.0681 -0.0624 0.1305 -9.142 -8.377 17.519 -3.262 -2.989 6.251 -3.049 -2.794 5.844 13 C 13 1.0E-4 1.0 3.0E-4 -0.1321 -2.0E-4 0.9912 0.9912 -1.0E-4 0.1321 -0.0017 -0.0012 0.0029 -0.881 -0.647 1.528 -0.314 -0.231 0.545 -0.294 -0.216 0.51 14 H 1 0.7396 2.0E-4 -0.673 0.0 1.0 3.0E-4 0.673 -3.0E-4 0.7396 -0.0075 -5.0E-4 0.0081 -4.011 -0.29 4.3 -1.431 -0.103 1.535 -1.338 -0.097 1.434 15 H 1 0.9974 -1.0E-4 -0.072 1.0E-4 1.0 3.0E-4 0.072 -3.0E-4 0.9974 -0.0047 -0.0021 0.0068 -2.482 -1.144 3.626 -0.886 -0.408 1.294 -0.828 -0.381 1.209 16 H 1 1.0E-4 1.0 3.0E-4 0.7841 -3.0E-4 0.6207 -0.6207 -2.0E-4 0.7841 -0.0018 -0.0017 0.0035 -0.966 -0.919 1.884 -0.345 -0.328 0.672 -0.322 -0.306 0.629 17 H 1 0.4359 -3.0E-4 0.9 1.0E-4 1.0 3.0E-4 0.9 1.0E-4 -0.4359 -0.0088 -1.0E-4 0.0089 -4.706 -0.04 4.747 -1.679 -0.014 1.694 -1.57 -0.013 1.583 18 H 1 0.8114 -1.0E-4 0.5844 -0.5844 -2.0E-4 0.8114 0.0 1.0 2.0E-4 -0.4354 -0.4057 0.8412 -16.793 -15.648 32.441 -5.992 -5.584 11.576 -5.602 -5.22 10.821 19 N 14 -1.3578 0.0005 -4.0604 4.2815 -70.3177 -115.8495 -101.7470 -0.0009 10.1667 -0.0028 25.6537 -19.8781 -5.7756 -0.0009 10.1667 -0.0028 -102.0250 -0.0067 -8.6639 -39.7222 0.0000 -43.6343 -24.5651 0.0049 8.9415 -0.0081 -3810.4911 -879.6091 -612.8114 -0.0365 166.8589 0.0057 0.0004 15.7835 -0.0096 -986.0008 -775.6446 -250.1407 -0.0412 1.4413 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C201-45 UVIQOSKI 2022-07-13T00:00:00.000 0 cis-8-s-new wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.1208727 S2=0.316054 S2-1=0. S2A=0.015751 RMSD=0.000e+00 Dipole=-0.5342011,0.0009053,-1.5975055 Quadrupole=19.0727984,-14.7788721,-4.2939264,-0.0055485,7.5588175,-0.006948 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -3.7863177613 0.79515305 -1.1137744892 0 -3.7862773265 -0.7935127457 -1.1146471455 0 -1.5439881984 0.0000395687 0.2588494158 0 -1.5740243903 2.1800758087 -0.6615649909 0 -2.0142561938 -0.0009284309 1.8367120302 0 -3.537455059 0.0005522878 -0.6135143911 0 -1.5740912593 -2.1789048595 -0.6641238493 0 3.8996684937 0.0010346754 -1.5546469094 0 2.6460517164 0.0007330989 -0.9562884518 0 2.548177185 -0.0002663521 0.4512392971 0 3.7189014077 -0.0009426303 1.2354742553 0 4.966909863 -0.0006351324 0.6223424236 0 5.0623677191 0.0003530548 -0.7727869703 0 3.9772589111 0.0018130373 -2.644892478 0 1.739201132 0.0012683547 -1.5625731304 0 3.6156473913 -0.0017105235 2.3227147289 0 5.8726012296 -0.0011677903 1.2336111031 0 6.0432073638 0.0005974687 -1.2544687401 0 1.3577631504 -0.0006637992 1.1717931896 0 0.3190646256 -0.000127141 0.4581871024