Gaussian 16 GINC-C201-13 UVIQOSKI cis-5-s optimization ES64L-G16RevC.01 10-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 60 60 253 (5D, 7F) def2SVP 66 66 C1[X(C6H12Cl2MoO3)] C1[X(C6H12Cl2MoO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 286.90840000000003 0 1 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/231244/uviqoski.5pkPh9HGZK/Gau-1820855.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/231244/uviqoski.5pkPh9HGZK/" Mem=211Gb NProcShared=64 Chk=cis-5-s.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-5-s optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 20 21 21 21 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 22 23 24 1.5945 1.5681 1.5314 1.4675 1.5274 1.5351 1.4031 1.0957 1.0979 1.0991 1.0995 1.0988 1.0986 1.0994 1.0997 1.0987 1.1011 1.1004 1.0989 1.7362 2.3535 1.6514 2.3382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 2 20 20 20 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 20 21 21 21 21 21 21 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 23 24 23 24 24 109.5282 114.7619 97.0926 109.4738 97.6212 126.3861 112.9433 109.1734 105.6359 110.5246 108.2947 110.1442 110.1393 109.855 107.3854 110.2432 110.2322 108.9319 109.3447 111.0251 111.5526 107.8116 108.3073 108.6883 112.0286 108.3097 111.4235 108.2812 109.1558 107.4855 110.9491 109.2657 111.844 108.8511 108.0678 107.7659 131.5728 151.0693 98.3064 91.2502 109.0737 91.7296 102.5951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 1 1 1 15 15 15 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 22 23 24 62.5229 -174.0909 -55.6703 -61.0594 62.3268 -179.2527 163.2384 -73.3754 45.0452 47.2122 168.8306 -72.8409 173.8527 -64.5289 53.7996 -53.1362 68.4822 -173.1893 178.2021 -62.9652 58.4269 54.5908 173.4234 -65.1845 -61.2139 57.6188 179.0109 62.0351 -178.6036 -60.5812 -60.6004 58.761 176.7834 178.664 -61.9746 56.0478 53.3754 173.3964 -67.3718 178.1859 -61.7931 57.4387 -62.1871 57.8339 177.0657 -38.8251 -160.0825 78.9459 17.601 178.8318 -78.247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 269 A 253 A 448 269 1144.7719905085 24 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00251 0.00275 0.00404 0.00429 0.00630 0.02110 0.03944 0.04142 0.04200 0.04230 0.04265 0.04298 0.04421 0.04501 0.04688 0.05120 0.05657 0.06071 0.07707 0.08712 0.10762 0.11276 0.11439 0.11617 0.11787 0.12073 0.12164 0.12631 0.12917 0.13658 0.14064 0.14340 0.14568 0.14666 0.14926 0.15241 0.16179 0.18231 0.19084 0.21030 0.21812 0.23297 0.24459 0.27381 0.28117 0.28466 0.29423 0.32198 0.34236 0.34417 0.34483 0.34550 0.34620 0.34728 0.34822 0.34872 0.34987 0.35083 0.35152 0.35432 0.37103 0.43237 0.62276 0.65562 4.96034 -3.60860369e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.01558 2.88458 2.87918 2.68855 2.87712 2.88795 2.68540 2.07785 2.07808 2.07717 2.07779 2.07370 2.07941 2.07906 2.07785 2.07343 2.07890 2.07774 2.07620 3.53525 4.40027 3.13493 4.38325 1.96774 1.97708 1.78655 1.93416 1.88999 1.89976 1.98887 1.96820 1.76187 1.93577 1.90267 1.89592 1.94978 1.89575 1.94628 1.88662 1.89808 1.88533 1.91123 1.94879 1.93143 1.88532 1.88373 1.90163 1.92676 1.91572 1.94752 1.88352 1.90033 1.88845 1.95133 1.90235 1.94132 1.88767 1.89314 1.88618 2.14693 2.71350 1.74757 1.61334 1.77066 1.60314 1.88577 0.65009 2.87701 -1.38642 -1.56406 0.66286 2.68262 2.67671 -1.37955 0.64020 0.85582 2.93520 -1.27230 3.09262 -1.11118 0.96450 -1.10805 0.97134 3.04702 3.11097 -1.08498 1.03651 0.87924 2.96647 -1.19522 -1.19739 0.88984 3.01133 1.04431 3.11845 -1.07144 -1.19921 0.87493 2.96824 2.99723 -1.21181 0.88149 0.84042 2.92635 -1.27891 3.09502 -1.10224 0.97569 -1.09739 0.98854 3.06647 -0.63143 -2.73051 1.44138 -0.42308 2.21793 -2.16600 -0.00002 0.00000 -0.00001 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 0.00007 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 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 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -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 0.00002 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00000 0.00000 -0.00005 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00010 -0.00022 0.00011 -0.00005 0.00018 -0.00006 -0.00014 0.00022 0.00025 0.00026 0.00018 0.00022 0.00023 0.00017 0.00020 0.00022 -0.00011 -0.00006 -0.00008 -0.00009 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00008 -0.00006 -0.00009 -0.00009 -0.00007 -0.00010 -0.00012 -0.00010 -0.00013 0.00000 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00028 -0.00025 -0.00029 -0.00054 -0.00004 -0.00019 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00014 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00005 -0.00001 0.00002 0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00003 0.00008 0.00006 -0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00004 -0.00001 -0.00003 0.00012 -0.00008 0.00010 -0.00009 -0.00003 0.00007 0.00011 0.00002 0.00010 0.00011 0.00001 0.00009 0.00012 0.00002 0.00010 -0.00021 -0.00014 -0.00020 -0.00020 -0.00014 -0.00020 -0.00017 -0.00010 -0.00017 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00006 -0.00003 -0.00005 -0.00014 -0.00014 -0.00015 -0.00004 -0.00003 -0.00005 -0.00015 -0.00014 -0.00016 -0.00017 -0.00019 -0.00020 -0.00029 -0.00031 -0.00032 -0.00021 -0.00022 -0.00024 0.00002 0.00007 0.00001 0.00041 0.00011 0.00019 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00019 -0.00003 0.00003 0.00001 0.00002 -0.00000 -0.00010 0.00002 0.00001 0.00006 -0.00007 -0.00005 -0.00000 0.00003 -0.00000 0.00010 0.00008 -0.00001 -0.00008 0.00006 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00006 -0.00002 -0.00012 -0.00009 0.00002 0.00005 0.00009 -0.00009 -0.00007 0.00033 0.00027 0.00036 0.00029 0.00024 0.00033 0.00028 0.00023 0.00032 -0.00031 -0.00020 -0.00028 -0.00029 -0.00018 -0.00025 -0.00020 -0.00009 -0.00017 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00008 -0.00022 -0.00019 -0.00024 -0.00013 -0.00010 -0.00014 -0.00027 -0.00024 -0.00028 -0.00017 -0.00020 -0.00023 -0.00028 -0.00031 -0.00034 -0.00020 -0.00023 -0.00026 -0.00026 -0.00018 -0.00028 -0.00013 0.00006 0.00000 3.01560 2.88458 2.87914 2.68857 2.87713 2.88793 2.68534 2.07783 2.07808 2.07717 2.07779 2.07370 2.07941 2.07905 2.07785 2.07343 2.07891 2.07774 2.07620 3.53544 4.40025 3.13495 4.38326 1.96776 1.97708 1.78645 1.93417 1.88999 1.89981 1.98880 1.96815 1.76186 1.93581 1.90266 1.89601 1.94986 1.89575 1.94620 1.88667 1.89805 1.88531 1.91125 1.94879 1.93141 1.88532 1.88373 1.90162 1.92679 1.91572 1.94749 1.88353 1.90034 1.88843 1.95131 1.90235 1.94131 1.88765 1.89320 1.88617 2.14681 2.71341 1.74759 1.61340 1.77076 1.60306 1.88570 0.65041 2.87728 -1.38606 -1.56377 0.66309 2.68294 2.67699 -1.37933 0.64052 0.85550 2.93500 -1.27258 3.09233 -1.11136 0.96425 -1.10825 0.97125 3.04685 3.11097 -1.08496 1.03652 0.87921 2.96647 -1.19525 -1.19747 0.88978 3.01125 1.04408 3.11825 -1.07168 -1.19934 0.87484 2.96809 2.99697 -1.21205 0.88121 0.84026 2.92615 -1.27913 3.09474 -1.10255 0.97535 -1.09758 0.98831 3.06621 -0.63170 -2.73069 1.44110 -0.42321 2.21799 -2.16599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.001090 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.804305e-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 R21 R22 R23 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 20 21 21 21 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 22 23 24 1.5958 1.5265 1.5236 1.4227 1.5225 1.5282 1.4211 1.0996 1.0997 1.0992 1.0995 1.0974 1.1004 1.1002 1.0995 1.0972 1.1001 1.0995 1.0987 1.8708 2.3285 1.6589 2.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 2 20 20 20 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 20 21 21 21 21 21 21 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 23 24 23 24 24 112.7434 113.2784 102.3619 110.819 108.2882 108.848 113.9537 112.7696 100.9475 110.9117 109.0147 108.6281 111.7141 108.6186 111.5134 108.0952 108.7519 108.0215 109.5055 111.6572 110.6629 108.0208 107.93 108.9552 110.3955 109.7626 111.5845 107.9179 108.8808 108.2002 111.8029 108.9967 111.2295 108.1555 108.469 108.0704 123.0101 155.472 100.1284 92.4378 101.4516 91.8533 108.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 1 1 1 15 15 15 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 21 21 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 22 23 37.2473 164.8404 -79.4359 -89.6142 37.9789 153.7026 153.3643 -79.0426 36.681 49.0347 168.1748 -72.8974 177.194 -63.6659 55.2619 -63.4866 55.6536 174.5813 178.2455 -62.165 59.3875 50.3769 169.9664 -68.4811 -68.6054 50.9841 172.5366 59.8344 178.6739 -61.3887 -68.7095 50.13 170.0674 171.7289 -69.4316 50.5058 48.1528 167.6677 -73.2759 177.3314 -63.1536 55.9027 -62.8757 56.6392 175.6956 -36.1784 -156.4466 82.585 -24.2407 127.078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.594517 0.000000 1.568081 2.583203 0.000000 2.200595 2.712663 1.095717 0.000000 2.198558 3.534128 1.097883 1.799558 0.000000 2.167220 2.886331 1.099101 1.800438 1.787840 0.000000 1.531405 2.633101 2.530849 3.482471 2.806846 2.681355 0.000000 2.160949 3.570295 2.707980 3.744093 2.532732 2.929639 1.099527 0.000000 2.181735 2.919686 3.499248 4.345391 3.779536 3.729031 1.098792 1.776350 0.000000 2.188220 2.892424 2.828824 3.793097 3.246317 2.528028 1.098632 1.781807 1.785479 0.000000 2.602721 1.527385 3.100093 3.283534 4.146771 2.831024 3.167922 4.148895 3.579879 2.853826 0.000000 2.889914 2.191170 3.533228 3.996352 4.454947 3.097463 2.881349 3.883878 3.187596 2.286867 1.099401 0.000000 3.540229 2.144173 4.070952 4.057308 5.146622 3.843779 4.169154 5.191156 4.421375 3.871297 1.099664 1.782247 0.000000 2.868919 2.183097 2.763845 2.834432 3.817362 2.259325 3.536505 4.341578 4.206715 3.129707 1.098687 1.791232 1.772684 0.000000 2.550826 1.535070 3.927917 4.129306 4.723481 4.288760 3.109887 4.100188 2.812678 3.496460 2.516635 2.794131 2.722712 3.483466 0.000000 2.737226 2.185793 4.168555 4.326904 4.790423 4.761321 3.372217 4.181945 2.954670 4.038705 3.480933 3.798968 3.742479 4.338448 1.101149 0.000000 3.510103 2.163807 4.729157 4.757391 5.617947 5.016385 4.144617 5.166634 3.854841 4.389101 2.764650 3.155295 2.510850 3.757453 1.100414 1.790664 0.000000 2.866297 2.195270 4.323250 4.755695 5.043009 4.524806 2.844812 3.865147 2.287578 3.092274 2.768334 2.594103 3.065755 3.800127 1.098862 1.780612 1.776607 0.000000 1.467450 2.296457 2.285309 2.440892 2.576969 3.258542 2.676727 2.990508 2.994696 3.567147 3.693727 4.177841 4.419390 3.977139 2.865746 2.500818 3.753169 3.468993 0.000000 2.391080 1.403126 2.826983 2.385793 3.762908 3.334585 3.788244 4.550943 4.156198 4.136330 2.376371 3.345649 2.628507 2.629010 2.410133 2.710415 2.651085 3.369023 2.409369 0.000000 3.138053 2.866394 3.333106 2.640815 3.898818 4.195081 4.637082 5.115976 4.985454 5.264304 4.067088 4.976818 4.355752 4.179004 3.543513 3.283774 3.852930 4.554414 2.274200 1.736199 0.000000 4.301218 4.739699 4.353106 3.844734 4.318537 5.424904 5.560102 5.620989 5.856289 6.441409 6.094862 6.843112 6.567691 6.164638 5.207312 4.553470 5.734488 6.062369 2.936667 3.963026 2.353473 0.000000 4.534972 3.955464 4.421739 3.472347 5.059270 5.094258 6.058598 6.584761 6.472738 6.522798 4.774104 5.825577 4.784804 4.697740 4.694711 4.606902 4.680597 5.759963 3.889996 2.563166 1.651373 3.287238 0.000000 4.227180 3.599418 5.112954 4.727009 5.679798 5.928759 5.402335 6.030148 5.260031 6.127290 4.919211 5.654648 4.918262 5.484809 3.207080 2.530942 3.195085 4.195438 3.273504 2.942555 2.338181 3.367210 3.142941 0.000000 C6H12Cl2MoO3 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8490383 0.4524244 0.4071955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.595779 0.000000 1.526453 2.600002 0.000000 2.186554 2.782387 1.099552 0.000000 2.147368 3.532227 1.099675 1.780286 0.000000 2.183777 2.968337 1.099189 1.787261 1.779161 0.000000 1.523599 2.605682 2.510896 3.478824 2.765729 2.742314 0.000000 2.156155 3.552095 2.672921 3.715521 2.474126 2.938593 1.099520 0.000000 2.181651 2.888337 3.471037 4.334562 3.714981 3.796061 1.097355 1.777543 0.000000 2.171492 2.852409 2.835886 3.818856 3.250452 2.625907 1.100378 1.778964 1.788709 0.000000 2.614831 1.522505 2.943125 2.994844 4.028067 2.799205 3.434905 4.346864 3.937984 3.203627 0.000000 2.863684 2.167011 3.148433 3.499883 4.150486 2.683957 3.205146 4.094674 3.762444 2.636929 1.100190 0.000000 3.560550 2.158498 4.002101 3.920246 5.090854 3.880478 4.346668 5.329482 4.671525 4.093249 1.099549 1.778699 0.000000 2.892800 2.179671 2.657390 2.408029 3.741514 2.461047 3.935173 4.668754 4.624368 3.758405 1.097212 1.787611 1.779471 0.000000 2.601867 1.528235 3.938364 4.270965 4.739848 4.245603 2.935294 3.994546 2.651809 3.139827 2.512865 2.835777 2.677167 3.472338 0.000000 2.779958 2.189657 4.267902 4.641130 4.878602 4.769639 2.984233 3.909367 2.397677 3.489536 3.481360 3.819059 3.720490 4.336078 1.100107 0.000000 3.536015 2.153671 4.743973 4.887361 5.628219 5.020648 4.020673 5.083884 3.734788 4.141784 2.769628 3.250579 2.480575 3.720873 1.099493 1.781266 0.000000 2.969332 2.181416 4.243069 4.770778 5.013413 4.318914 2.787631 3.868405 2.451965 2.671502 2.745341 2.626827 2.945945 3.797180 1.098679 1.784130 1.779152 0.000000 1.422719 2.354302 2.391055 2.701724 2.592924 3.356537 2.397089 2.719019 2.612964 3.353514 3.696889 4.164239 4.472751 3.913945 3.062968 2.763901 3.898426 3.712088 0.000000 2.329636 1.421051 3.039580 2.744436 3.871297 3.695387 3.673748 4.446894 3.896935 4.143909 2.397338 3.349966 2.730519 2.609664 2.396304 2.705202 2.613484 3.358111 2.340485 0.000000 2.910911 2.900993 3.601225 3.309078 3.970755 4.585200 4.152661 4.605091 4.220700 4.984675 4.158697 4.989123 4.595205 4.253698 3.542214 3.231751 3.905688 4.531236 1.892238 1.870772 0.000000 4.275364 4.789900 5.023512 4.993203 4.920429 6.087974 4.999770 5.083568 4.800147 6.053435 6.216561 6.864444 6.739268 6.390568 5.049393 4.292544 5.561597 5.886961 2.856748 4.104617 2.328525 0.000000 3.746996 3.880415 3.768151 3.072893 4.014536 4.752299 5.157838 5.437881 5.492350 5.917105 4.758638 5.658622 5.232122 4.456782 4.899136 4.788740 5.200394 5.853088 2.931443 2.709864 1.658932 3.115759 0.000000 4.826552 4.173069 5.726378 5.367522 6.240342 6.585780 5.902334 6.546934 5.662854 6.632133 5.290143 6.219459 5.252381 5.574562 4.169483 3.767630 3.963115 5.249228 3.968149 3.041231 2.319515 3.339389 3.242888 0.000000 C6H12Cl2MoO3 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8759402 0.4489669 0.3884074 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=1102717278. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 3.09D-14 1.33D-09 XBig12= 4.05D-01 1.53D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.09D-14 1.33D-09 XBig12= 3.52D-01 1.08D-01. 69 vectors produced by pass 2 Test12= 3.09D-14 1.33D-09 XBig12= 3.63D-03 7.05D-03. 69 vectors produced by pass 3 Test12= 3.09D-14 1.33D-09 XBig12= 4.71D-05 7.23D-04. 69 vectors produced by pass 4 Test12= 3.09D-14 1.33D-09 XBig12= 2.12D-07 4.56D-05. 69 vectors produced by pass 5 Test12= 3.09D-14 1.33D-09 XBig12= 3.40D-10 1.75D-06. 24 vectors produced by pass 6 Test12= 3.09D-14 1.33D-09 XBig12= 4.71D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 3.09D-14 1.33D-09 XBig12= 5.28D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 440 with 75 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 21 22 23 24 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 8 42 17 8 17 0.061979054 0.027330738 0.045727557 -0.047677338 0.000562949 -0.024105799 -0.031191528 -0.015907074 -0.005601000 -0.002629132 0.006097251 0.002135022 0.002351123 -0.000971389 0.000438674 -0.000428285 0.010100282 0.003793322 0.023115817 -0.008118886 -0.009040773 -0.000308227 -0.000197831 -0.000461871 -0.001498011 -0.000128443 -0.001620884 0.002601252 0.001007481 0.002763010 0.006088144 -0.002397487 0.009225731 0.002364250 -0.000122006 -0.000872327 -0.003121400 -0.000471298 0.001379866 -0.000868703 0.000371012 -0.000413089 0.007445200 -0.002025582 0.003278530 -0.004390358 0.000475237 0.001878241 0.000412607 -0.001280516 -0.000971630 -0.002410042 0.004295952 0.002339442 -0.012291685 0.000334868 0.003655317 -0.053897757 -0.017250559 0.027153514 0.041044709 -0.037607957 -0.104129415 -0.003931630 0.003097042 0.014425520 0.009534689 0.018369969 0.019748162 0.007707247 0.014436248 0.009274878 0.104129415 0.020880121 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 8 -1449.51804322 -0.0000 PT28145.500S 2022-06-10T12:49:07.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1449.5180432 0. 0. 0. 4.492E-9 2.66E-5 C01 [X(C6H12Cl2Mo1O3)] -2.7389005 -0.0878428 -0.1484063 -0.000031865 0.000010139 0.000000463 0.000031766 -0.000024384 0.000000972 0.000028577 0.000006239 0.000051204 0.000012853 -0.000016355 0.000031936 0.000006804 0.000012144 0.000046810 0.000011323 0.000003760 0.000045038 -0.000010786 0.000039234 0.000018744 -0.000016168 0.000046347 0.000028514 -0.000023870 0.000041829 -0.000002979 -0.000012997 0.000036762 0.000024130 0.000002951 -0.000010492 -0.000003706 0.000006589 -0.000001956 0.000014580 0.000012668 -0.000028275 -0.000007545 0.000021932 -0.000029129 0.000021324 -0.000021595 0.000010099 -0.000035817 -0.000018501 0.000017008 -0.000038454 -0.000007889 -0.000010676 -0.000045480 -0.000018789 0.000017260 -0.000020922 0.000012283 -0.000009826 0.000007568 -0.000053331 -0.000041506 0.000010144 0.000040582 0.000000889 -0.000057199 -0.000008710 -0.000003374 -0.000029735 0.000030261 -0.000022143 0.000006238 0.000005913 -0.000043594 -0.000065827 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C201-13 UVIQOSKI cis-5-s frequency and population ES64L-G16RevC.01 10-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 66 C1[X(C6H12Cl2MoO3)] 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s.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-5-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s.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 R21 R22 R23 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 20 21 21 21 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 22 23 24 1.5958 1.5265 1.5236 1.4227 1.5225 1.5282 1.4211 1.0996 1.0997 1.0992 1.0995 1.0974 1.1004 1.1002 1.0995 1.0972 1.1001 1.0995 1.0987 1.8708 2.3285 1.6589 2.3195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 2 20 20 20 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 20 21 21 21 21 21 21 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 22 23 24 23 24 24 112.7434 113.2784 102.3619 110.819 108.2882 108.848 113.9537 112.7696 100.9475 110.9117 109.0147 108.6281 111.7141 108.6186 111.5134 108.0952 108.7519 108.0215 109.5055 111.6572 110.6629 108.0208 107.93 108.9552 110.3955 109.7626 111.5845 107.9179 108.8808 108.2002 111.8029 108.9967 111.2295 108.1555 108.469 108.0704 123.0101 155.472 100.1284 92.4378 101.4516 91.8533 108.0468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 1 1 1 15 15 15 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 22 23 24 37.2473 164.8404 -79.4359 -89.6142 37.9789 153.7026 153.3643 -79.0426 36.681 49.0347 168.1748 -72.8974 177.194 -63.6659 55.2619 -63.4866 55.6536 174.5813 178.2455 -62.165 59.3875 50.3769 169.9664 -68.4811 -68.6054 50.9841 172.5366 59.8344 178.6739 -61.3887 -68.7095 50.13 170.0674 171.7289 -69.4316 50.5058 48.1528 167.6677 -73.2759 177.3314 -63.1536 55.9027 -62.8757 56.6392 175.6956 -36.1784 -156.4466 82.585 -24.2407 127.078 -124.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00266 0.00295 0.00391 0.00506 0.00568 0.01886 0.03269 0.04081 0.04139 0.04178 0.04247 0.04305 0.04344 0.04385 0.04467 0.04608 0.06451 0.06761 0.07228 0.07939 0.08692 0.10781 0.11158 0.11822 0.11892 0.11956 0.12103 0.12285 0.13158 0.13374 0.13950 0.14016 0.14304 0.14408 0.14443 0.14742 0.15314 0.16384 0.17807 0.19060 0.22285 0.23180 0.23526 0.26703 0.27667 0.28718 0.28998 0.32729 0.33207 0.34107 0.34397 0.34515 0.34581 0.34617 0.34654 0.34712 0.34720 0.34779 0.34915 0.35212 0.35514 0.36189 0.57929 0.61444 4.61699 Angle between quadratic step and forces= 78.62 degrees. 1 2 0.00069723 0.00000044 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.01558 2.88458 2.87918 2.68855 2.87712 2.88795 2.68540 2.07785 2.07808 2.07717 2.07779 2.07370 2.07941 2.07906 2.07785 2.07343 2.07890 2.07774 2.07620 3.53525 4.40027 3.13493 4.38325 1.96774 1.97708 1.78655 1.93416 1.88999 1.89976 1.98887 1.96820 1.76187 1.93577 1.90267 1.89592 1.94978 1.89575 1.94628 1.88662 1.89808 1.88533 1.91123 1.94879 1.93143 1.88532 1.88373 1.90163 1.92676 1.91572 1.94752 1.88352 1.90033 1.88845 1.95133 1.90235 1.94132 1.88767 1.89314 1.88618 2.14693 2.71350 1.74757 1.61334 1.77066 1.60314 1.88577 0.65009 2.87701 -1.38642 -1.56406 0.66286 2.68262 2.67671 -1.37955 0.64020 0.85582 2.93520 -1.27230 3.09262 -1.11118 0.96450 -1.10805 0.97134 3.04702 3.11097 -1.08498 1.03651 0.87924 2.96647 -1.19522 -1.19739 0.88984 3.01133 1.04431 3.11845 -1.07144 -1.19921 0.87493 2.96824 2.99723 -1.21181 0.88149 0.84042 2.92635 -1.27891 3.09502 -1.10224 0.97569 -1.09739 0.98854 3.06647 -0.63143 -2.73051 1.44138 -0.42308 2.21793 -2.16600 -0.00002 0.00000 -0.00001 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 0.00007 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 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 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00004 0.00008 0.00000 -0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00035 -0.00015 0.00002 0.00013 0.00002 0.00002 -0.00015 0.00002 0.00001 0.00005 -0.00010 -0.00012 0.00004 0.00003 0.00008 0.00010 0.00007 0.00001 -0.00010 0.00006 0.00000 -0.00005 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00033 -0.00040 0.00027 -0.00017 0.00031 -0.00013 -0.00025 0.00057 0.00042 0.00051 0.00050 0.00035 0.00043 0.00051 0.00036 0.00045 -0.00049 -0.00037 -0.00048 -0.00042 -0.00030 -0.00041 -0.00033 -0.00021 -0.00032 -0.00016 -0.00012 -0.00016 -0.00023 -0.00019 -0.00023 -0.00029 -0.00025 -0.00029 -0.00030 -0.00029 -0.00031 -0.00008 -0.00006 -0.00009 -0.00027 -0.00025 -0.00028 -0.00026 -0.00029 -0.00027 -0.00047 -0.00050 -0.00048 -0.00030 -0.00032 -0.00031 -0.00071 -0.00065 -0.00079 -0.00095 0.00019 -0.00008 -0.00003 -0.00000 -0.00004 0.00008 0.00000 -0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00035 -0.00015 0.00002 0.00013 0.00002 0.00002 -0.00015 0.00002 0.00001 0.00005 -0.00010 -0.00012 0.00004 0.00003 0.00008 0.00010 0.00007 0.00001 -0.00010 0.00006 0.00000 -0.00005 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00033 -0.00040 0.00027 -0.00017 0.00031 -0.00013 -0.00025 0.00057 0.00042 0.00051 0.00050 0.00035 0.00043 0.00051 0.00036 0.00045 -0.00049 -0.00037 -0.00048 -0.00042 -0.00030 -0.00041 -0.00033 -0.00021 -0.00032 -0.00016 -0.00012 -0.00016 -0.00023 -0.00019 -0.00023 -0.00029 -0.00025 -0.00029 -0.00030 -0.00029 -0.00031 -0.00008 -0.00006 -0.00009 -0.00027 -0.00025 -0.00028 -0.00026 -0.00029 -0.00027 -0.00047 -0.00050 -0.00048 -0.00030 -0.00032 -0.00031 -0.00071 -0.00065 -0.00079 -0.00095 0.00019 -0.00008 3.01555 2.88457 2.87914 2.68863 2.87712 2.88794 2.68533 2.07782 2.07809 2.07718 2.07779 2.07370 2.07941 2.07905 2.07785 2.07343 2.07892 2.07774 2.07620 3.53560 4.40012 3.13494 4.38338 1.96777 1.97710 1.78641 1.93418 1.89000 1.89981 1.98877 1.96808 1.76190 1.93580 1.90274 1.89602 1.94985 1.89576 1.94618 1.88668 1.89808 1.88529 1.91126 1.94879 1.93139 1.88533 1.88374 1.90161 1.92677 1.91573 1.94750 1.88353 1.90034 1.88843 1.95128 1.90237 1.94133 1.88767 1.89317 1.88618 2.14660 2.71310 1.74784 1.61317 1.77097 1.60301 1.88552 0.65066 2.87743 -1.38591 -1.56356 0.66321 2.68305 2.67722 -1.37919 0.64065 0.85532 2.93484 -1.27278 3.09220 -1.11148 0.96409 -1.10838 0.97113 3.04670 3.11081 -1.08510 1.03635 0.87901 2.96629 -1.19545 -1.19768 0.88959 3.01104 1.04401 3.11816 -1.07175 -1.19929 0.87487 2.96815 2.99697 -1.21206 0.88121 0.84016 2.92607 -1.27918 3.09454 -1.10273 0.97520 -1.09769 0.98822 3.06616 -0.63214 -2.73115 1.44059 -0.42403 2.21812 -2.16608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.004556 0.000697 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.889880e-08 def2SVP (5D, 7F) 269 A 253 A 253 448 269 60 60 1137.1968059033 24 24 24 1.00e+00 60 F 0.000000 1.595779 0.000000 1.526453 2.600002 0.000000 2.186554 2.782387 1.099552 0.000000 2.147368 3.532227 1.099675 1.780286 0.000000 2.183777 2.968337 1.099189 1.787261 1.779161 0.000000 1.523599 2.605682 2.510896 3.478824 2.765729 2.742314 0.000000 2.156155 3.552095 2.672921 3.715521 2.474126 2.938593 1.099520 0.000000 2.181651 2.888337 3.471037 4.334562 3.714981 3.796061 1.097355 1.777543 0.000000 2.171492 2.852409 2.835886 3.818856 3.250452 2.625907 1.100378 1.778964 1.788709 0.000000 2.614831 1.522505 2.943125 2.994844 4.028067 2.799205 3.434905 4.346864 3.937984 3.203627 0.000000 2.863684 2.167011 3.148433 3.499883 4.150486 2.683957 3.205146 4.094674 3.762444 2.636929 1.100190 0.000000 3.560550 2.158498 4.002101 3.920246 5.090854 3.880478 4.346668 5.329482 4.671525 4.093249 1.099549 1.778699 0.000000 2.892800 2.179671 2.657390 2.408029 3.741514 2.461047 3.935173 4.668754 4.624368 3.758405 1.097212 1.787611 1.779471 0.000000 2.601867 1.528235 3.938364 4.270965 4.739848 4.245603 2.935294 3.994546 2.651809 3.139827 2.512865 2.835777 2.677167 3.472338 0.000000 2.779958 2.189657 4.267902 4.641130 4.878602 4.769639 2.984233 3.909367 2.397677 3.489536 3.481360 3.819059 3.720490 4.336078 1.100107 0.000000 3.536015 2.153671 4.743973 4.887361 5.628219 5.020648 4.020673 5.083884 3.734788 4.141784 2.769628 3.250579 2.480575 3.720873 1.099493 1.781266 0.000000 2.969332 2.181416 4.243069 4.770778 5.013413 4.318914 2.787631 3.868405 2.451965 2.671502 2.745341 2.626827 2.945945 3.797180 1.098679 1.784130 1.779152 0.000000 1.422719 2.354302 2.391055 2.701724 2.592924 3.356537 2.397089 2.719019 2.612964 3.353514 3.696889 4.164239 4.472751 3.913945 3.062968 2.763901 3.898426 3.712088 0.000000 2.329636 1.421051 3.039580 2.744436 3.871297 3.695387 3.673748 4.446894 3.896935 4.143909 2.397338 3.349966 2.730519 2.609664 2.396304 2.705202 2.613484 3.358111 2.340485 0.000000 2.910911 2.900993 3.601225 3.309078 3.970755 4.585200 4.152661 4.605091 4.220700 4.984675 4.158697 4.989123 4.595205 4.253698 3.542214 3.231751 3.905688 4.531236 1.892238 1.870772 0.000000 4.275364 4.789900 5.023512 4.993203 4.920429 6.087974 4.999770 5.083568 4.800147 6.053435 6.216561 6.864444 6.739268 6.390568 5.049393 4.292544 5.561597 5.886961 2.856748 4.104617 2.328525 0.000000 3.746996 3.880415 3.768151 3.072893 4.014536 4.752299 5.157838 5.437881 5.492350 5.917105 4.758638 5.658622 5.232122 4.456782 4.899136 4.788740 5.200394 5.853088 2.931443 2.709864 1.658932 3.115759 0.000000 4.826552 4.173069 5.726378 5.367522 6.240342 6.585780 5.902334 6.546934 5.662854 6.632133 5.290143 6.219459 5.252381 5.574562 4.169483 3.767630 3.963115 5.249228 3.968149 3.041231 2.319515 3.339389 3.242888 0.000000 C6H12Cl2MoO3 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8759402 0.4489669 0.3884074 1 -1449.51804322 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=1102717278. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.09D-14 1.33D-09 XBig12= 5.19D+02 7.34D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.09D-14 1.33D-09 XBig12= 2.98D+02 2.41D+00. 72 vectors produced by pass 2 Test12= 3.09D-14 1.33D-09 XBig12= 1.11D+01 4.22D-01. 72 vectors produced by pass 3 Test12= 3.09D-14 1.33D-09 XBig12= 1.79D-01 4.88D-02. 72 vectors produced by pass 4 Test12= 3.09D-14 1.33D-09 XBig12= 6.63D-04 2.63D-03. 68 vectors produced by pass 5 Test12= 3.09D-14 1.33D-09 XBig12= 1.16D-06 9.55D-05. 22 vectors produced by pass 6 Test12= 3.09D-14 1.33D-09 XBig12= 1.51D-09 3.45D-06. 3 vectors produced by pass 7 Test12= 3.09D-14 1.33D-09 XBig12= 1.82D-12 1.27D-07. 3 vectors produced by pass 8 Test12= 3.09D-14 1.33D-09 XBig12= 2.33D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 456 with 75 vectors. Isotropic polarizability for W= 0.000000 162.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4318.800S 2022-06-10T12:50:24.000 -45.3823 -16.9396 0.0033 0.0036 0.0036 17.9239 38.1681 63.8593 104.1111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1566 63.3607 103.4318 114.7579 152.2710 169.2576 223.3300 227.5333 235.2784 253.8307 264.7933 282.3744 292.9210 309.3005 320.6821 333.1864 360.7676 366.2533 384.8612 403.9444 469.7131 490.8561 533.6970 559.2672 626.1433 644.9185 732.5783 885.2270 887.5838 933.7638 935.9409 963.9220 980.8773 991.6616 1008.7437 1057.5620 1138.8923 1149.4286 1182.7805 1220.3790 1235.5177 1260.8757 1381.2832 1383.2356 1388.3038 1397.4837 1437.6704 1444.7511 1448.2799 1452.1404 1463.7954 1469.7341 1473.0078 1485.8390 3052.0160 3056.5335 3061.7472 3063.6803 3148.1777 3151.8482 3155.1202 3158.3109 3161.5286 3165.5311 3176.0262 3177.8452 5.7356 6.1828 6.9116 4.7355 29.0583 8.7223 2.4346 1.3664 1.6375 2.0230 6.4417 2.1927 1.1380 2.4079 1.5421 3.2491 4.5480 2.3057 7.7330 3.7493 3.8441 4.1489 3.9234 3.7223 3.4414 4.2458 3.9116 3.6254 3.5884 1.4598 1.4529 2.2001 1.9461 1.2788 1.4566 13.2675 2.2353 2.2193 2.6737 3.0872 2.9387 3.0803 1.3612 1.3998 1.2639 1.2425 1.0474 1.0472 1.0475 1.0500 1.0494 1.0628 1.0543 1.0507 1.0379 1.0365 1.0375 1.0375 1.1046 1.1043 1.1040 1.1041 1.1048 1.1044 1.1040 1.1043 0.0003 0.0146 0.0436 0.0367 0.3970 0.1472 0.0715 0.0417 0.0534 0.0768 0.2661 0.1030 0.0575 0.1357 0.0934 0.2125 0.3488 0.1822 0.6748 0.3604 0.4997 0.5890 0.6584 0.6860 0.7949 1.0405 1.2368 1.6739 1.6656 0.7499 0.7498 1.2044 1.1032 0.7410 0.8733 8.7428 1.7082 1.7275 2.2038 2.7090 2.6430 2.8853 1.5301 1.5780 1.4352 1.4297 1.2755 1.2878 1.2945 1.3045 1.3248 1.3526 1.3478 1.3667 5.6959 5.7056 5.7301 5.7375 6.4504 6.4636 6.4751 6.4890 6.5064 6.5201 6.5615 6.5706 0.8276 0.1340 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10-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 66 C1[X(C6H12Cl2MoO3)] 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s.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-5-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 253 A 253 448 269 60 60 1137.1968059033 24 24 24 1.00e+00 60 F 0.000000 1.595779 0.000000 1.526453 2.600002 0.000000 2.186554 2.782387 1.099552 0.000000 2.147368 3.532227 1.099675 1.780286 0.000000 2.183777 2.968337 1.099189 1.787261 1.779161 0.000000 1.523599 2.605682 2.510896 3.478824 2.765729 2.742314 0.000000 2.156155 3.552095 2.672921 3.715521 2.474126 2.938593 1.099520 0.000000 2.181651 2.888337 3.471037 4.334562 3.714981 3.796061 1.097355 1.777543 0.000000 2.171492 2.852409 2.835886 3.818856 3.250452 2.625907 1.100378 1.778964 1.788709 0.000000 2.614831 1.522505 2.943125 2.994844 4.028067 2.799205 3.434905 4.346864 3.937984 3.203627 0.000000 2.863684 2.167011 3.148433 3.499883 4.150486 2.683957 3.205146 4.094674 3.762444 2.636929 1.100190 0.000000 3.560550 2.158498 4.002101 3.920246 5.090854 3.880478 4.346668 5.329482 4.671525 4.093249 1.099549 1.778699 0.000000 2.892800 2.179671 2.657390 2.408029 3.741514 2.461047 3.935173 4.668754 4.624368 3.758405 1.097212 1.787611 1.779471 0.000000 2.601867 1.528235 3.938364 4.270965 4.739848 4.245603 2.935294 3.994546 2.651809 3.139827 2.512865 2.835777 2.677167 3.472338 0.000000 2.779958 2.189657 4.267902 4.641130 4.878602 4.769639 2.984233 3.909367 2.397677 3.489536 3.481360 3.819059 3.720490 4.336078 1.100107 0.000000 3.536015 2.153671 4.743973 4.887361 5.628219 5.020648 4.020673 5.083884 3.734788 4.141784 2.769628 3.250579 2.480575 3.720873 1.099493 1.781266 0.000000 2.969332 2.181416 4.243069 4.770778 5.013413 4.318914 2.787631 3.868405 2.451965 2.671502 2.745341 2.626827 2.945945 3.797180 1.098679 1.784130 1.779152 0.000000 1.422719 2.354302 2.391055 2.701724 2.592924 3.356537 2.397089 2.719019 2.612964 3.353514 3.696889 4.164239 4.472751 3.913945 3.062968 2.763901 3.898426 3.712088 0.000000 2.329636 1.421051 3.039580 2.744436 3.871297 3.695387 3.673748 4.446894 3.896935 4.143909 2.397338 3.349966 2.730519 2.609664 2.396304 2.705202 2.613484 3.358111 2.340485 0.000000 2.910911 2.900993 3.601225 3.309078 3.970755 4.585200 4.152661 4.605091 4.220700 4.984675 4.158697 4.989123 4.595205 4.253698 3.542214 3.231751 3.905688 4.531236 1.892238 1.870772 0.000000 4.275364 4.789900 5.023512 4.993203 4.920429 6.087974 4.999770 5.083568 4.800147 6.053435 6.216561 6.864444 6.739268 6.390568 5.049393 4.292544 5.561597 5.886961 2.856748 4.104617 2.328525 0.000000 3.746996 3.880415 3.768151 3.072893 4.014536 4.752299 5.157838 5.437881 5.492350 5.917105 4.758638 5.658622 5.232122 4.456782 4.899136 4.788740 5.200394 5.853088 2.931443 2.709864 1.658932 3.115759 0.000000 4.826552 4.173069 5.726378 5.367522 6.240342 6.585780 5.902334 6.546934 5.662854 6.632133 5.290143 6.219459 5.252381 5.574562 4.169483 3.767630 3.963115 5.249228 3.968149 3.041231 2.319515 3.339389 3.242888 0.000000 C6H12Cl2MoO3 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8759402 0.4489669 0.3884074 3 -1449.51804322 -0.0000 PT2402.800S 2022-06-10T12:51:07.000 GINC-C201-13 UVIQOSKI 2022-06-10T00:00:00.000 0 cis-5-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1449.5180432 S2=0. S2-1=0. S2A=0. RMSD=7.010e-10 PG=C01 [X(C6H12Cl2Mo1O3)] 0 -1.6573256512 0.4267586573 -1.3279741614 0 -1.7775653003 -0.758503607 -0.2662749491 0 -2.011694342 1.7880994855 -0.7353254558 0 -1.4885551432 1.9666289471 0.215183732 0 -1.7064251654 2.570352595 -1.4453787874 0 -3.0935572955 1.8851345484 -0.5668831239 0 -2.4446753589 0.1714885553 -2.6071418643 0 -2.3445000276 1.0363355045 -3.2786688829 0 -2.0772061278 -0.7154134805 -3.1387039196 0 -3.5139590325 0.0373840906 -2.3847029642 0 -2.9430690642 -0.605748456 0.7013444301 0 -3.8957355096 -0.5731876669 0.1519961153 0 -2.9752646163 -1.467445559 1.3835834314 0 -2.8498562181 0.3058520678 1.3048089218 0 -1.7891113722 -2.1396100782 -0.9204256755 0 -0.9801693868 -2.2492068659 -1.6578789562 0 -1.650238981 -2.9048864561 -0.143283019 0 -2.7467122981 -2.3338905926 -1.4227714386 0 -0.2680440135 0.4212766613 -1.6345592795 0 -0.5590843908 -0.6050435876 0.4486667423 0 1.0422408346 -0.0844019671 -0.3664873114 0 2.5329465468 0.1703664152 -2.1370571829 0 1.4605331253 1.1951517799 0.6029603937 0 2.1607949084 -1.9649275609 0.403325445 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 66 C1[X(C6H12Cl2MoO3)] 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s.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-5-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 253 A 253 448 269 60 60 1137.1968059033 24 24 24 1.00e+00 60 F 0.000000 1.595779 0.000000 1.526453 2.600002 0.000000 2.186554 2.782387 1.099552 0.000000 2.147368 3.532227 1.099675 1.780286 0.000000 2.183777 2.968337 1.099189 1.787261 1.779161 0.000000 1.523599 2.605682 2.510896 3.478824 2.765729 2.742314 0.000000 2.156155 3.552095 2.672921 3.715521 2.474126 2.938593 1.099520 0.000000 2.181651 2.888337 3.471037 4.334562 3.714981 3.796061 1.097355 1.777543 0.000000 2.171492 2.852409 2.835886 3.818856 3.250452 2.625907 1.100378 1.778964 1.788709 0.000000 2.614831 1.522505 2.943125 2.994844 4.028067 2.799205 3.434905 4.346864 3.937984 3.203627 0.000000 2.863684 2.167011 3.148433 3.499883 4.150486 2.683957 3.205146 4.094674 3.762444 2.636929 1.100190 0.000000 3.560550 2.158498 4.002101 3.920246 5.090854 3.880478 4.346668 5.329482 4.671525 4.093249 1.099549 1.778699 0.000000 2.892800 2.179671 2.657390 2.408029 3.741514 2.461047 3.935173 4.668754 4.624368 3.758405 1.097212 1.787611 1.779471 0.000000 2.601867 1.528235 3.938364 4.270965 4.739848 4.245603 2.935294 3.994546 2.651809 3.139827 2.512865 2.835777 2.677167 3.472338 0.000000 2.779958 2.189657 4.267902 4.641130 4.878602 4.769639 2.984233 3.909367 2.397677 3.489536 3.481360 3.819059 3.720490 4.336078 1.100107 0.000000 3.536015 2.153671 4.743973 4.887361 5.628219 5.020648 4.020673 5.083884 3.734788 4.141784 2.769628 3.250579 2.480575 3.720873 1.099493 1.781266 0.000000 2.969332 2.181416 4.243069 4.770778 5.013413 4.318914 2.787631 3.868405 2.451965 2.671502 2.745341 2.626827 2.945945 3.797180 1.098679 1.784130 1.779152 0.000000 1.422719 2.354302 2.391055 2.701724 2.592924 3.356537 2.397089 2.719019 2.612964 3.353514 3.696889 4.164239 4.472751 3.913945 3.062968 2.763901 3.898426 3.712088 0.000000 2.329636 1.421051 3.039580 2.744436 3.871297 3.695387 3.673748 4.446894 3.896935 4.143909 2.397338 3.349966 2.730519 2.609664 2.396304 2.705202 2.613484 3.358111 2.340485 0.000000 2.910911 2.900993 3.601225 3.309078 3.970755 4.585200 4.152661 4.605091 4.220700 4.984675 4.158697 4.989123 4.595205 4.253698 3.542214 3.231751 3.905688 4.531236 1.892238 1.870772 0.000000 4.275364 4.789900 5.023512 4.993203 4.920429 6.087974 4.999770 5.083568 4.800147 6.053435 6.216561 6.864444 6.739268 6.390568 5.049393 4.292544 5.561597 5.886961 2.856748 4.104617 2.328525 0.000000 3.746996 3.880415 3.768151 3.072893 4.014536 4.752299 5.157838 5.437881 5.492350 5.917105 4.758638 5.658622 5.232122 4.456782 4.899136 4.788740 5.200394 5.853088 2.931443 2.709864 1.658932 3.115759 0.000000 4.826552 4.173069 5.726378 5.367522 6.240342 6.585780 5.902334 6.546934 5.662854 6.632133 5.290143 6.219459 5.252381 5.574562 4.169483 3.767630 3.963115 5.249228 3.968149 3.041231 2.319515 3.339389 3.242888 0.000000 C6H12Cl2MoO3 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8759402 0.4489669 0.3884074 1 -1449.51804322 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C H H H C H H H C H H H C H H H O O Mo Cl O Cl 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 17 95 35 17 35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT447.300S 2022-06-10T12:51:19.000 -101.48515 -101.47717 -19.19021 -19.17795 -19.16151 -10.26660 -10.26284 -10.18610 -10.18574 -10.18394 -10.18064 -9.46178 -9.45394 -7.22343 -7.21944 -7.21888 -7.21559 -7.21171 -7.21092 -2.71991 -1.73134 -1.71393 -1.71113 -1.05375 -1.00453 -0.94410 -0.81734 -0.80818 -0.80066 -0.76454 -0.71994 -0.69338 -0.63219 -0.57800 -0.53695 -0.50231 -0.49594 -0.47698 -0.46897 -0.44420 -0.43967 -0.43320 -0.42235 -0.41954 -0.41722 -0.40714 -0.40282 -0.39331 -0.38866 -0.38263 -0.37846 -0.37281 -0.36380 -0.34162 -0.33556 -0.32649 -0.32348 -0.31273 -0.30769 -0.30120 -0.16167 -0.10474 -0.08759 -0.03901 -0.01929 0.03176 0.05991 0.07120 0.07418 0.08815 0.10592 0.10690 0.11545 0.11947 0.12526 0.13399 0.14805 0.15559 0.16342 0.16839 0.17144 0.18334 0.19798 0.20043 0.20849 0.21113 0.23019 0.25489 0.27124 0.31324 0.31946 0.32959 0.35240 0.37007 0.37847 0.39156 0.39810 0.42544 0.44303 0.46249 0.48703 0.49677 0.50509 0.53965 0.53978 0.56725 0.57259 0.59887 0.60326 0.60596 0.62464 0.64077 0.64613 0.65544 0.65855 0.66213 0.67423 0.68224 0.68428 0.69553 0.70329 0.70562 0.70847 0.71198 0.71742 0.72107 0.72684 0.73583 0.74456 0.75759 0.76344 0.77199 0.78155 0.79389 0.80480 0.81056 0.81373 0.84106 0.85201 0.90137 0.90558 0.94497 0.95769 0.97515 0.98820 1.01068 1.02568 1.03758 1.04133 1.04984 1.09095 1.09886 1.14576 1.16610 1.17955 1.18888 1.21681 1.22711 1.23941 1.26106 1.28372 1.30674 1.31340 1.34279 1.36861 1.37432 1.42110 1.43830 1.45362 1.47407 1.48911 1.50652 1.51580 1.52078 1.53058 1.54002 1.55486 1.57338 1.60190 1.63089 1.66083 1.67279 1.70273 1.71908 1.73694 1.74297 1.76686 1.77095 1.77685 1.78757 1.79936 1.81482 1.81781 1.82911 1.83979 1.85062 1.85795 1.88344 1.91358 1.91988 1.94143 1.96134 1.97369 2.02057 2.05015 2.07895 2.10688 2.11863 2.12543 2.16637 2.17484 2.23116 2.27122 2.36617 2.38016 2.40154 2.40962 2.44940 2.46030 2.50024 2.51131 2.54857 2.55909 2.58880 2.59596 2.62625 2.65655 2.67922 2.71107 2.72003 2.74295 2.75995 2.78197 2.79611 2.80335 2.81512 2.82813 2.85132 2.89414 2.90412 2.91253 2.92853 2.93832 2.95133 2.96119 3.01932 3.05989 3.07806 3.12043 3.18198 3.44373 3.46549 39.54560 -101.48515 -101.47717 -19.19021 -19.17795 -19.16151 -10.26660 -10.26284 -10.18610 -10.18574 -10.18394 -10.18064 -9.46178 -9.45394 -7.22343 -7.21944 -7.21888 -7.21559 -7.21171 -7.21092 -2.71991 -1.73134 -1.71393 -1.71113 -1.05375 -1.00453 -0.94410 -0.81734 -0.80818 -0.80066 -0.76454 -0.71994 -0.69338 -0.63219 -0.57800 -0.53695 -0.50231 -0.49594 -0.47698 -0.46897 -0.44420 -0.43967 -0.43320 -0.42235 -0.41954 -0.41722 -0.40714 -0.40282 -0.39331 -0.38866 -0.38263 -0.37846 -0.37281 -0.36380 -0.34162 -0.33556 -0.32649 -0.32348 -0.31273 -0.30769 -0.30120 -0.16167 -0.10474 -0.08759 -0.03901 -0.01929 0.03176 0.05991 0.07120 0.07418 0.08815 0.10592 0.10690 0.11545 0.11947 0.12526 0.13399 0.14805 0.15559 0.16342 0.16839 0.17144 0.18334 0.19798 0.20043 0.20849 0.21113 0.23019 0.25489 0.27124 0.31324 0.31946 0.32959 0.35240 0.37007 0.37847 0.39156 0.39810 0.42544 0.44303 0.46249 0.48703 0.49677 0.50509 0.53965 0.53978 0.56725 0.57259 0.59887 0.60326 0.60596 0.62464 0.64077 0.64613 0.65544 0.65855 0.66213 0.67423 0.68224 0.68428 0.69553 0.70329 0.70562 0.70847 0.71198 0.71742 0.72107 0.72684 0.73583 0.74456 0.75759 0.76344 0.77199 0.78155 0.79389 0.80480 0.81056 0.81373 0.84106 0.85201 0.90137 0.90558 0.94497 0.95769 0.97515 0.98820 1.01068 1.02568 1.03758 1.04133 1.04984 1.09095 1.09886 1.14576 1.16610 1.17955 1.18888 1.21681 1.22711 1.23941 1.26106 1.28372 1.30674 1.31340 1.34279 1.36861 1.37432 1.42110 1.43830 1.45362 1.47407 1.48911 1.50652 1.51580 1.52078 1.53058 1.54002 1.55486 1.57338 1.60190 1.63089 1.66083 1.67279 1.70273 1.71908 1.73694 1.74297 1.76686 1.77095 1.77685 1.78757 1.79936 1.81482 1.81781 1.82911 1.83979 1.85062 1.85795 1.88344 1.91358 1.91988 1.94143 1.96134 1.97369 2.02057 2.05015 2.07895 2.10688 2.11863 2.12543 2.16637 2.17484 2.23116 2.27122 2.36617 2.38016 2.40154 2.40962 2.44940 2.46030 2.50024 2.51131 2.54857 2.55909 2.58880 2.59596 2.62625 2.65655 2.67922 2.71107 2.72003 2.74295 2.75995 2.78197 2.79611 2.80335 2.81512 2.82813 2.85132 2.89414 2.90412 2.91253 2.92853 2.93832 2.95133 2.96119 3.01932 3.05989 3.07806 3.12043 3.18198 3.44373 3.46549 39.54560 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 19 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 20 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 21 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 23 O 17 -6.8547 -0.7838 -1.0270 6.9754 -96.5753 -104.3671 -103.1164 -0.3505 1.0951 1.8645 4.7776 -3.0141 -1.7635 -0.3505 1.0951 1.8645 -3.4777 0.7617 6.1502 -0.9369 -0.5754 4.6599 4.5728 -1.6855 5.8111 -1.0975 -2311.7441 -1005.3506 -624.2672 2.8085 19.1828 1.5060 3.8044 1.1198 -5.5173 -560.5596 -496.8731 -274.9041 -0.6946 6.7811 -1.9573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C201-13 UVIQOSKI 2022-06-10T00:00:00.000 0 cis-5-s NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1449.5180432 S2=0. S2-1=0. S2A=0. RMSD=9.314e-10 Dipole=-2.7230336,-0.2492907,-0.2329245 Quadrupole=3.4772238,-0.4610318,-3.016192,-0.0363558,1.1780327,0.4915767 PG=C01 [X(C6H12Cl2Mo1O3)] 0 -1.6573256512 0.4267586573 -1.3279741614 0 -1.7775653003 -0.758503607 -0.2662749491 0 -2.011694342 1.7880994855 -0.7353254558 0 -1.4885551432 1.9666289471 0.215183732 0 -1.7064251654 2.570352595 -1.4453787874 0 -3.0935572955 1.8851345484 -0.5668831239 0 -2.4446753589 0.1714885553 -2.6071418643 0 -2.3445000276 1.0363355045 -3.2786688829 0 -2.0772061278 -0.7154134805 -3.1387039196 0 -3.5139590325 0.0373840906 -2.3847029642 0 -2.9430690642 -0.605748456 0.7013444301 0 -3.8957355096 -0.5731876669 0.1519961153 0 -2.9752646163 -1.467445559 1.3835834314 0 -2.8498562181 0.3058520678 1.3048089218 0 -1.7891113722 -2.1396100782 -0.9204256755 0 -0.9801693868 -2.2492068659 -1.6578789562 0 -1.650238981 -2.9048864561 -0.143283019 0 -2.7467122981 -2.3338905926 -1.4227714386 0 -0.2680440135 0.4212766613 -1.6345592795 0 -0.5590843908 -0.6050435876 0.4486667423 0 1.0422408346 -0.0844019671 -0.3664873114 0 2.5329465468 0.1703664152 -2.1370571829 0 1.4605331253 1.1951517799 0.6029603937 0 2.1607949084 -1.9649275609 0.403325445 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 66 C1[X(C6H12Cl2MoO3)] 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s.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-5-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 253 A 253 448 269 60 60 1137.1968059033 24 24 24 1.00e+00 60 F 0.000000 1.595779 0.000000 1.526453 2.600002 0.000000 2.186554 2.782387 1.099552 0.000000 2.147368 3.532227 1.099675 1.780286 0.000000 2.183777 2.968337 1.099189 1.787261 1.779161 0.000000 1.523599 2.605682 2.510896 3.478824 2.765729 2.742314 0.000000 2.156155 3.552095 2.672921 3.715521 2.474126 2.938593 1.099520 0.000000 2.181651 2.888337 3.471037 4.334562 3.714981 3.796061 1.097355 1.777543 0.000000 2.171492 2.852409 2.835886 3.818856 3.250452 2.625907 1.100378 1.778964 1.788709 0.000000 2.614831 1.522505 2.943125 2.994844 4.028067 2.799205 3.434905 4.346864 3.937984 3.203627 0.000000 2.863684 2.167011 3.148433 3.499883 4.150486 2.683957 3.205146 4.094674 3.762444 2.636929 1.100190 0.000000 3.560550 2.158498 4.002101 3.920246 5.090854 3.880478 4.346668 5.329482 4.671525 4.093249 1.099549 1.778699 0.000000 2.892800 2.179671 2.657390 2.408029 3.741514 2.461047 3.935173 4.668754 4.624368 3.758405 1.097212 1.787611 1.779471 0.000000 2.601867 1.528235 3.938364 4.270965 4.739848 4.245603 2.935294 3.994546 2.651809 3.139827 2.512865 2.835777 2.677167 3.472338 0.000000 2.779958 2.189657 4.267902 4.641130 4.878602 4.769639 2.984233 3.909367 2.397677 3.489536 3.481360 3.819059 3.720490 4.336078 1.100107 0.000000 3.536015 2.153671 4.743973 4.887361 5.628219 5.020648 4.020673 5.083884 3.734788 4.141784 2.769628 3.250579 2.480575 3.720873 1.099493 1.781266 0.000000 2.969332 2.181416 4.243069 4.770778 5.013413 4.318914 2.787631 3.868405 2.451965 2.671502 2.745341 2.626827 2.945945 3.797180 1.098679 1.784130 1.779152 0.000000 1.422719 2.354302 2.391055 2.701724 2.592924 3.356537 2.397089 2.719019 2.612964 3.353514 3.696889 4.164239 4.472751 3.913945 3.062968 2.763901 3.898426 3.712088 0.000000 2.329636 1.421051 3.039580 2.744436 3.871297 3.695387 3.673748 4.446894 3.896935 4.143909 2.397338 3.349966 2.730519 2.609664 2.396304 2.705202 2.613484 3.358111 2.340485 0.000000 2.910911 2.900993 3.601225 3.309078 3.970755 4.585200 4.152661 4.605091 4.220700 4.984675 4.158697 4.989123 4.595205 4.253698 3.542214 3.231751 3.905688 4.531236 1.892238 1.870772 0.000000 4.275364 4.789900 5.023512 4.993203 4.920429 6.087974 4.999770 5.083568 4.800147 6.053435 6.216561 6.864444 6.739268 6.390568 5.049393 4.292544 5.561597 5.886961 2.856748 4.104617 2.328525 0.000000 3.746996 3.880415 3.768151 3.072893 4.014536 4.752299 5.157838 5.437881 5.492350 5.917105 4.758638 5.658622 5.232122 4.456782 4.899136 4.788740 5.200394 5.853088 2.931443 2.709864 1.658932 3.115759 0.000000 4.826552 4.173069 5.726378 5.367522 6.240342 6.585780 5.902334 6.546934 5.662854 6.632133 5.290143 6.219459 5.252381 5.574562 4.169483 3.767630 3.963115 5.249228 3.968149 3.041231 2.319515 3.339389 3.242888 0.000000 C6H12Cl2MoO3 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 0 0 0 0 286.90840000000003 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;22;24;21;23/E:(1,2,3,4)(5,6)(7,8);;;;/CRV:7-1,8-1;;;;/rA:24CCCHHHCHHHCHHHCHHHOOMoClO1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8759402 0.4489669 0.3884074 1 -1449.51804322 -0.0000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C201-13 UVIQOSKI 2022-06-10T00:00:00.000 0 cis-5-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1449.5180432 S2=0. S2-1=0. S2A=0. RMSD=3.492e-09 Dipole=-2.7230328,-0.2492934,-0.2329267 Quadrupole=3.4772236,-0.4610318,-3.0161918,-0.0363624,1.1780292,0.491572 PG=C01 [X(C6H12Cl2Mo1O3)] 0 -1.6573256512 0.4267586573 -1.3279741614 0 -1.7775653003 -0.758503607 -0.2662749491 0 -2.011694342 1.7880994855 -0.7353254558 0 -1.4885551432 1.9666289471 0.215183732 0 -1.7064251654 2.570352595 -1.4453787874 0 -3.0935572955 1.8851345484 -0.5668831239 0 -2.4446753589 0.1714885553 -2.6071418643 0 -2.3445000276 1.0363355045 -3.2786688829 0 -2.0772061278 -0.7154134805 -3.1387039196 0 -3.5139590325 0.0373840906 -2.3847029642 0 -2.9430690642 -0.605748456 0.7013444301 0 -3.8957355096 -0.5731876669 0.1519961153 0 -2.9752646163 -1.467445559 1.3835834314 0 -2.8498562181 0.3058520678 1.3048089218 0 -1.7891113722 -2.1396100782 -0.9204256755 0 -0.9801693868 -2.2492068659 -1.6578789562 0 -1.650238981 -2.9048864561 -0.143283019 0 -2.7467122981 -2.3338905926 -1.4227714386 0 -0.2680440135 0.4212766613 -1.6345592795 0 -0.5590843908 -0.6050435876 0.4486667423 0 1.0422408346 -0.0844019671 -0.3664873114 0 2.5329465468 0.1703664152 -2.1370571829 0 1.4605331253 1.1951517799 0.6029603937 0 2.1607949084 -1.9649275609 0.403325445