Gaussian 16 GINC-C203-23 UVIQOSKI new10-t optimization ES64L-G16RevC.01 31-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 60 62 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None guess=(mix, always) 300.91509999999994 0 3 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/1840908/uviqoski.IRPShbfQRX/Gau-2851816.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/1840908/uviqoski.IRPShbfQRX/" Mem=211Gb NProcShared=64 Chk=new10-t.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/13=-1/1 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 4/13=-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 new10-t optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 18 2 3 4 16 17 18 6 10 11 7 12 8 16 9 13 10 14 15 19 20 2.4776 1.6825 2.3211 2.3195 1.6786 2.247 1.3796 1.406 1.0924 1.4362 1.0934 1.4318 1.3344 1.3835 1.092 1.4067 1.0925 1.0925 1.0233 0.9748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 2 3 3 3 3 4 4 4 16 16 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 18 3 4 16 17 18 4 16 17 18 16 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 7 19 19 20 94.4511 151.1849 76.7389 95.7308 60.8686 99.4895 156.4356 105.5408 87.5299 80.5446 104.5309 94.5195 97.142 69.0439 154.4673 119.8859 120.0266 120.0874 120.8367 120.6764 118.4864 118.3331 119.8108 121.8551 119.8753 118.5186 121.6055 120.7621 119.6492 119.5886 120.3066 119.8591 119.8342 144.3165 104.8148 110.7944 110.3934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 4 4 17 17 18 18 2 3 4 16 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 7 19 7 19 7 19 7 19 7 19 20 20 20 20 20 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 1 19 1 19 10 14 10 14 5 15 5 15 96.8828 -79.3598 166.9511 -9.2916 -100.9729 82.7844 2.647 -173.5957 160.4392 -15.8035 -84.558 11.9287 111.2589 -170.6723 -110.2029 0.0944 179.8636 -179.8553 -0.0861 0.018 -179.9677 179.9677 -0.018 -0.1817 179.4547 -179.9558 -0.3195 0.1588 179.8769 -179.4697 0.2484 -176.8264 -0.7121 2.7968 178.9111 -0.0515 179.8923 -179.7607 0.1831 -0.0396 179.9461 -179.9834 0.0023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1102.6381662627 20 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00458 0.00555 0.00715 0.01322 0.01435 0.01606 0.01698 0.01796 0.02245 0.02282 0.02576 0.02618 0.02669 0.02781 0.02792 0.05159 0.05710 0.06170 0.07172 0.07747 0.08594 0.10193 0.10745 0.11164 0.11344 0.11864 0.12118 0.12286 0.12956 0.13729 0.15694 0.18521 0.18956 0.19800 0.22283 0.24912 0.28744 0.31974 0.32364 0.36112 0.36343 0.36377 0.36530 0.36935 0.40932 0.42784 0.44201 0.45034 0.49877 0.50856 0.52501 0.56628 0.58025 -1.32875512e-08 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 A34 A35 A36 A37 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 4.70097 3.18064 4.38164 4.36930 3.17552 4.19940 2.60842 2.65836 2.06439 2.71326 2.06617 2.70880 2.52174 2.61125 2.06121 2.65629 2.06439 2.06460 1.93343 1.84236 1.62579 2.62942 1.35308 1.68500 1.06085 1.73762 2.80954 1.83719 1.56962 1.43422 1.83819 1.61786 1.61227 1.23997 2.68426 2.09682 2.09325 2.09312 2.10490 2.10749 2.07079 2.06372 2.10939 2.11007 2.09736 2.06617 2.11960 2.10464 2.08835 2.09019 2.09892 2.09130 2.09296 2.39362 1.93058 1.95856 1.93626 1.96897 -1.20802 3.05176 -0.12523 -1.54475 1.56144 0.29033 -2.88665 3.07007 -0.10692 -1.47585 0.15863 1.89638 -2.97700 -2.04795 -0.00233 -3.13971 3.13867 0.00128 -0.00122 -3.14151 3.14097 0.00068 0.00438 -3.13382 -3.14134 0.00365 -0.00294 3.12761 3.13526 -0.01738 3.08908 -0.01673 -0.04903 3.12835 -0.00051 3.14002 -3.13071 0.00981 0.00266 -3.14024 -3.13786 0.00242 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 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 0.00001 -0.00000 -0.00008 -0.00008 -0.00005 0.00003 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00009 0.00009 -0.00011 -0.00005 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00015 -0.00013 -0.00001 0.00004 -0.00012 0.00026 -0.00059 -0.00020 -0.00026 0.00012 -0.00017 0.00022 -0.00011 0.00027 0.00002 -0.00007 -0.00006 0.00008 -0.00009 0.00003 -0.00004 0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00007 0.00007 -0.00004 0.00004 -0.00003 0.00005 0.00055 0.00016 0.00054 0.00016 0.00004 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00012 -0.00001 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00002 -0.00006 -0.00001 0.00002 0.00004 -0.00001 0.00003 0.00004 -0.00004 0.00010 -0.00004 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00012 0.00013 -0.00001 -0.00005 -0.00004 0.00002 -0.00013 -0.00007 0.00005 0.00011 0.00001 0.00007 -0.00004 0.00002 -0.00005 -0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00005 0.00002 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00008 -0.00007 0.00004 -0.00004 0.00003 -0.00005 -0.00001 -0.00007 -0.00000 -0.00006 -0.00002 -0.00003 0.00007 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00008 -0.00000 -0.00006 -0.00000 0.00000 -0.00000 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 -0.00007 -0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00003 0.00013 0.00005 -0.00002 -0.00009 0.00001 -0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00016 0.00029 -0.00071 -0.00027 -0.00022 0.00023 -0.00015 0.00029 -0.00015 0.00029 -0.00003 -0.00013 -0.00009 0.00005 -0.00009 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00054 0.00009 0.00054 0.00009 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 4.70102 3.18063 4.38164 4.36938 3.17552 4.19934 2.60842 2.65836 2.06439 2.71326 2.06617 2.70881 2.52174 2.61125 2.06120 2.65629 2.06439 2.06460 1.93342 1.84236 1.62573 2.62942 1.35301 1.68498 1.06084 1.73766 2.80958 1.83717 1.56965 1.43435 1.83823 1.61784 1.61218 1.23998 2.68421 2.09682 2.09325 2.09312 2.10490 2.10749 2.07079 2.06371 2.10939 2.11007 2.09737 2.06619 2.11957 2.10464 2.08835 2.09020 2.09892 2.09130 2.09296 2.39365 1.93058 1.95854 1.93625 1.96881 -1.20773 3.05105 -0.12549 -1.54497 1.56167 0.29018 -2.88636 3.06992 -0.10663 -1.47588 0.15850 1.89629 -2.97694 -2.04804 -0.00229 -3.13970 3.13871 0.00130 -0.00123 -3.14152 3.14095 0.00066 0.00434 -3.13385 -3.14135 0.00365 -0.00294 3.12761 3.13526 -0.01739 3.08962 -0.01664 -0.04849 3.12844 -0.00049 3.14003 -3.13068 0.00983 0.00264 -3.14026 -3.13787 0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001150 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.419330e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 18 2 3 4 16 17 18 6 10 11 7 12 8 16 9 13 10 14 15 19 20 2.4876 1.6831 2.3187 2.3121 1.6804 2.2222 1.3803 1.4067 1.0924 1.4358 1.0934 1.4334 1.3344 1.3818 1.0907 1.4056 1.0924 1.0925 1.0231 0.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 2 2 2 2 2 3 3 3 3 4 4 4 16 16 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 18 3 4 16 17 18 4 16 17 18 16 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 7 19 19 20 93.1512 150.6549 77.5257 96.5434 60.7822 99.5584 160.9751 105.2631 89.9328 82.1747 105.3203 92.6966 92.3761 71.0453 153.7968 120.1388 119.9342 119.9269 120.6017 120.7501 118.6477 118.2426 120.8593 120.8978 120.1701 118.3828 121.4441 120.5869 119.6538 119.7593 120.2594 119.8227 119.9178 137.1442 110.6142 112.217 110.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 4 17 17 18 18 2 3 4 16 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 7 19 7 19 7 19 7 19 7 19 20 20 20 20 20 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 1 19 1 19 10 14 10 14 5 15 5 112.8138 -69.2143 174.8532 -7.1749 -88.5078 89.4641 16.6349 -165.3931 175.902 -6.1261 -84.5601 9.0887 108.6546 -170.5694 -117.3389 -0.1334 -179.8924 179.8324 0.0734 -0.0701 -179.9952 179.9641 0.039 0.2507 -179.5548 -179.9853 0.2091 -0.1686 179.1986 179.6369 -0.9959 176.9911 -0.9584 -2.8092 179.2412 -0.0291 179.9097 -179.3765 0.5623 0.1526 -179.9224 -179.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.477573 0.000000 1.682464 3.100979 0.000000 2.321091 4.647911 3.083149 0.000000 5.923872 5.895593 7.562508 6.102054 0.000000 4.713170 4.772408 6.307884 4.947817 1.379609 0.000000 3.491198 3.861130 5.151327 3.957135 2.448965 1.436232 0.000000 3.976895 4.444370 5.635585 4.509524 2.823955 2.462667 1.431800 0.000000 5.360096 5.633764 7.016132 5.753537 2.439614 2.803321 2.436718 1.383512 0.000000 6.198019 6.268654 7.874538 6.450603 1.405965 2.411026 2.816405 2.425667 1.406724 0.000000 6.849910 6.703165 8.451990 6.939273 1.092390 2.145909 3.440431 3.916282 3.429040 2.170247 0.000000 4.870644 4.832043 6.331543 5.018988 2.153635 1.093426 2.180908 3.448108 3.896582 3.409135 2.484105 0.000000 3.530104 4.246159 5.095072 4.231727 3.915698 3.447705 2.176093 1.091966 2.165633 3.425136 5.008071 4.342478 0.000000 5.976710 6.297239 7.577621 6.395699 3.425557 3.895628 3.428516 2.145441 1.092451 2.165628 4.325691 4.988956 2.496277 0.000000 7.269574 7.281099 8.945514 7.479653 2.167914 3.398628 3.908921 3.410174 2.168329 1.092524 2.497538 4.310198 4.323694 2.489665 0.000000 2.319453 2.980238 3.919759 2.999745 3.655788 2.397692 1.334402 2.418140 3.664007 4.150543 4.540628 2.628505 2.663105 4.557521 5.243059 0.000000 1.678570 3.128341 2.676115 3.187499 6.091896 5.135521 3.719750 3.561394 4.849789 5.977972 7.133975 5.615481 2.721997 5.182886 6.962296 3.027471 0.000000 2.247035 2.401492 2.748451 3.355382 5.870885 4.508396 3.852990 4.934910 6.199835 6.602569 6.541477 4.164023 4.946022 7.065340 7.682634 2.588616 3.830622 0.000000 2.764218 3.156648 4.137536 3.238974 3.804054 2.429057 1.948696 3.277157 4.385218 4.600585 4.503350 2.205283 3.661728 5.363938 5.673008 1.023335 3.848476 2.132220 0.000000 2.743368 2.655101 2.641244 3.923384 6.810246 5.453755 4.804989 5.837849 7.117832 7.545064 7.454550 5.062299 5.770690 7.954229 8.621588 3.538396 4.316967 0.974832 3.099137 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.8251029 0.2939444 0.2684201 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:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.487647 0.000000 1.683122 3.079222 0.000000 2.318663 4.649770 3.083045 0.000000 5.857479 6.120506 7.536171 5.965896 0.000000 4.695228 4.945796 6.347530 4.910881 1.380317 0.000000 3.413261 4.001532 5.093760 3.852334 2.446338 1.435793 0.000000 3.781648 4.620634 5.401891 4.217475 2.817774 2.462534 1.433437 0.000000 5.160082 5.861651 6.766136 5.414446 2.438780 2.808200 2.440302 1.381815 0.000000 6.056284 6.518514 7.723444 6.185361 1.406743 2.415388 2.817621 2.421148 1.405648 0.000000 6.814612 6.935662 8.479576 6.845418 1.092430 2.145595 3.437973 3.910117 3.427173 2.169263 0.000000 4.933980 4.970391 6.493911 5.117131 2.154999 1.093370 2.182248 3.449529 3.901442 3.413041 2.484490 0.000000 3.264813 4.373684 4.747958 3.880171 3.908249 3.445603 2.175070 1.090744 2.161400 3.419083 5.000648 4.342346 0.000000 5.729972 6.527740 7.238682 5.980182 3.426199 3.900526 3.431314 2.143951 1.092430 2.166479 4.325432 4.993818 2.491396 0.000000 7.116925 7.552018 8.774178 7.183491 2.168236 3.401833 3.910159 3.406857 2.168271 1.092539 2.495090 4.312471 4.319070 2.492797 0.000000 2.312134 3.008250 3.941691 3.043406 3.662602 2.409936 1.334446 2.408322 3.658949 4.152051 4.551475 2.650995 2.643757 4.547675 5.244586 0.000000 1.680412 3.156724 2.673165 3.202953 5.773233 4.894143 3.465890 3.171015 4.421384 5.585019 6.832002 5.455447 2.284713 4.716687 6.549359 2.914089 0.000000 2.222227 2.393698 2.786111 3.286232 6.095683 4.731531 3.955240 4.957687 6.270180 6.760668 6.816425 4.459697 4.869654 7.093292 7.850932 2.635591 3.803036 0.000000 2.838746 3.118351 4.284062 3.421440 3.848272 2.474346 1.964693 3.283085 4.404832 4.635382 4.554903 2.264622 3.648652 5.376663 5.709318 1.023125 3.790290 2.266388 0.000000 2.727148 2.647229 2.689504 3.837122 7.057499 5.692268 4.908601 5.854634 7.187123 7.716229 7.764375 5.381903 5.676507 7.974198 8.806713 3.584762 4.316635 0.974936 3.227778 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.8257009 0.3018155 0.2735174 2.0458 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=934048730. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 3.50D-14 1.59D-09 XBig12= 8.36D-01 2.39D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.50D-14 1.59D-09 XBig12= 1.27D+00 2.94D-01. 57 vectors produced by pass 2 Test12= 3.50D-14 1.59D-09 XBig12= 6.35D-02 2.80D-02. 57 vectors produced by pass 3 Test12= 3.50D-14 1.59D-09 XBig12= 2.85D-03 7.76D-03. 57 vectors produced by pass 4 Test12= 3.50D-14 1.59D-09 XBig12= 3.39D-05 8.05D-04. 57 vectors produced by pass 5 Test12= 3.50D-14 1.59D-09 XBig12= 2.92D-07 7.06D-05. 56 vectors produced by pass 6 Test12= 3.50D-14 1.59D-09 XBig12= 1.64D-09 5.32D-06. 35 vectors produced by pass 7 Test12= 3.50D-14 1.59D-09 XBig12= 7.73D-12 3.71D-07. 4 vectors produced by pass 8 Test12= 3.50D-14 1.59D-09 XBig12= 3.96D-14 2.03D-08. 1 vectors produced by pass 9 Test12= 3.50D-14 1.59D-09 XBig12= 2.10D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 438 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 42 17 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 8 1 1 0.002239708 -0.000431784 -0.000611200 -0.000826712 0.000599131 -0.000649638 0.000158217 -0.000253043 0.001731548 -0.000658291 -0.000063539 -0.000514164 0.000094456 -0.000136235 0.000618539 0.000252756 -0.000039147 0.000046338 -0.000159536 0.000081496 -0.000368150 -0.000700588 0.000015237 -0.000210307 -0.000855501 -0.000100691 0.000328044 -0.000428069 -0.000163089 0.000753163 0.000034330 -0.000012922 0.000060944 0.000058677 0.000005360 0.000038769 -0.000090269 -0.000007896 -0.000053818 -0.000089864 -0.000009168 0.000047912 -0.000045180 -0.000012199 0.000084440 -0.000049317 0.000206736 -0.000800088 0.002188697 0.000298928 -0.000613050 -0.001066903 0.000073101 0.000261672 0.000004766 0.000009611 -0.000188286 -0.000061376 -0.000059886 0.000037331 0.002239708 0.000589849 2.0448 2.0455 2.0454 2.0453 2.0453 2.0453 24 -1501.09136181 2.0453 PT14809.300S 2023-01-31T21:15:43.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.0913618 2.045318 0. 2.001126 4.511E-9 3.152E-6 C01 [X(C6H7Cl2Mo1N1O3)] -2.802125 0.7566632 0.8315195 -0.000003854 -0.000004645 0.000000244 -0.000002248 -0.000004444 0.000005865 0.000002083 -0.000002266 -0.000000423 -0.000001328 -0.000008644 -0.000009158 0.000000162 0.000004853 0.000000252 0.000001082 0.000004627 0.000001536 -0.000000376 0.000004936 -0.000001755 0.000000910 -0.000003378 -0.000001710 -0.000001562 -0.000002384 0.000000705 -0.000000390 0.000001639 -0.000000547 0.000000364 0.000008306 0.000001410 -0.000000149 0.000007429 0.000000363 0.000002105 -0.000005555 0.000000195 -0.000000128 -0.000004805 -0.000000938 0.000000267 0.000001735 0.000000062 0.000002708 0.000000622 -0.000000394 0.000000579 -0.000002695 -0.000000803 -0.000000525 0.000001061 0.000001800 0.000001486 0.000002752 0.000001365 -0.000001187 0.000000855 0.000001931 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=new10-t.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(UltraFineGrid) 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=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 new10-t wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "new10-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1106.9012225731 20 20 20 1.00e+00 60 F 0.000000 2.487647 0.000000 1.683122 3.079222 0.000000 2.318663 4.649770 3.083045 0.000000 5.857479 6.120506 7.536171 5.965896 0.000000 4.695228 4.945796 6.347530 4.910881 1.380317 0.000000 3.413261 4.001532 5.093760 3.852334 2.446338 1.435793 0.000000 3.781648 4.620634 5.401891 4.217475 2.817774 2.462534 1.433437 0.000000 5.160082 5.861651 6.766136 5.414446 2.438780 2.808200 2.440302 1.381815 0.000000 6.056284 6.518514 7.723444 6.185361 1.406743 2.415388 2.817621 2.421148 1.405648 0.000000 6.814612 6.935662 8.479576 6.845418 1.092430 2.145595 3.437973 3.910117 3.427173 2.169263 0.000000 4.933980 4.970391 6.493911 5.117131 2.154999 1.093370 2.182248 3.449529 3.901442 3.413041 2.484490 0.000000 3.264813 4.373684 4.747958 3.880171 3.908249 3.445603 2.175070 1.090744 2.161400 3.419083 5.000648 4.342346 0.000000 5.729972 6.527740 7.238682 5.980182 3.426199 3.900526 3.431314 2.143951 1.092430 2.166479 4.325432 4.993818 2.491396 0.000000 7.116925 7.552018 8.774178 7.183491 2.168236 3.401833 3.910159 3.406857 2.168271 1.092539 2.495090 4.312471 4.319070 2.492797 0.000000 2.312134 3.008250 3.941691 3.043406 3.662602 2.409936 1.334446 2.408322 3.658949 4.152051 4.551475 2.650995 2.643757 4.547675 5.244586 0.000000 1.680412 3.156724 2.673165 3.202953 5.773233 4.894143 3.465890 3.171015 4.421384 5.585019 6.832002 5.455447 2.284713 4.716687 6.549359 2.914089 0.000000 2.222227 2.393698 2.786111 3.286232 6.095683 4.731531 3.955240 4.957687 6.270180 6.760668 6.816425 4.459697 4.869654 7.093292 7.850932 2.635591 3.803036 0.000000 2.838746 3.118351 4.284062 3.421440 3.848272 2.474346 1.964693 3.283085 4.404832 4.635382 4.554903 2.264622 3.648652 5.376663 5.709318 1.023125 3.790290 2.266388 0.000000 2.727148 2.647229 2.689504 3.837122 7.057499 5.692268 4.908601 5.854634 7.187123 7.716229 7.764375 5.381903 5.676507 7.974198 8.806713 3.584762 4.316635 0.974936 3.227778 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.8257009 0.3018155 0.2735174 1 -1501.09136181 2.0453 PT2258.500S 2023-01-31T21:16:22.000 GINC-C203-23 UVIQOSKI 2023-01-31T00:00:00.000 0 new10-t wfn stability 0 3 Version=ES64L-G16RevC.01 HF=-1501.0913618 S2=2.045318 S2-1=0. S2A=2.001126 RMSD=3.313e-09 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.2237424232 -0.0272614914 0.2226184745 0 -1.0897762134 2.387613586 -0.3594618319 0 -2.8993172242 0.0078151211 0.3779197952 0 -0.9353271962 -2.2595213882 -0.3341866591 0 4.5510867685 0.0456770684 -0.7551795121 0 3.2481799278 0.1640096847 -1.195299726 0 2.1522205446 0.0435407333 -0.2755915886 0 2.4493822446 -0.1963653396 1.1060313229 0 3.7613705674 -0.3096750179 1.5246714698 0 4.818183515 -0.1923595416 0.6053075321 0 5.3765925241 0.1365006132 -1.4648933921 0 3.0290888771 0.3472798134 -2.2506993369 0 1.619020857 -0.2750366466 1.8089069775 0 3.9782562511 -0.4910500593 2.5798806255 0 5.8514184977 -0.2850619509 0.948051245 0 0.8903847875 0.1482768883 -0.6969557638 0 -0.6311919123 0.1199654855 1.7881831326 0 -1.4106487257 0.5877896466 -1.9046034404 0 0.8320301327 0.3312454033 -1.7018944784 0 -2.3284098001 0.8408523917 -2.1147788457 Gaussian 16 GINC-C203-23 UVIQOSKI new10-t frequency and population ES64L-G16RevC.01 31-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=new10-t.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 new10-t frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "new10-t.chk" Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 18 2 3 4 16 17 18 6 10 11 7 12 8 16 9 13 10 14 15 19 20 2.4876 1.6831 2.3187 2.3121 1.6804 2.2222 1.3803 1.4067 1.0924 1.4358 1.0934 1.4334 1.3344 1.3818 1.0907 1.4056 1.0924 1.0925 1.0231 0.9749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 2 3 3 3 3 4 4 4 16 16 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 18 3 4 16 17 18 4 16 17 18 16 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 7 19 19 20 93.1512 150.6549 77.5257 96.5434 60.7822 99.5584 160.9751 105.2631 89.9328 82.1747 105.3203 92.6966 92.3761 71.0453 153.7968 120.1388 119.9342 119.9269 120.6017 120.7501 118.6477 118.2426 120.8593 120.8978 120.1701 118.3828 121.4441 120.5869 119.6538 119.7593 120.2594 119.8227 119.9178 137.1442 110.6142 112.217 110.9393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 4 4 17 17 18 18 2 3 4 16 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 7 19 7 19 7 19 7 19 7 19 20 20 20 20 20 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 1 19 1 19 10 14 10 14 5 15 5 15 112.8138 -69.2143 174.8532 -7.1749 -88.5078 89.4641 16.6349 -165.3931 175.902 -6.1261 -84.5601 9.0887 108.6546 -170.5694 -117.3389 -0.1334 -179.8924 179.8324 0.0734 -0.0701 -179.9952 179.9641 0.039 0.2507 -179.5548 -179.9853 0.2091 -0.1686 179.1986 179.6369 -0.9959 176.9911 -0.9584 -2.8092 179.2412 -0.0291 179.9097 -179.3765 0.5623 0.1526 -179.9224 -179.7862 0.1389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00520 0.00533 0.00618 0.01322 0.01426 0.01672 0.01711 0.01999 0.02256 0.02303 0.02602 0.02680 0.02759 0.02780 0.02820 0.05294 0.05510 0.06317 0.07440 0.07701 0.08430 0.10297 0.10722 0.11075 0.11294 0.11462 0.12100 0.12315 0.12458 0.13919 0.15536 0.18383 0.18934 0.19634 0.20621 0.24626 0.28262 0.31518 0.32352 0.36126 0.36343 0.36368 0.36526 0.37025 0.40584 0.42802 0.44354 0.45096 0.49741 0.50838 0.52591 0.56377 0.57692 Angle between quadratic step and forces= 63.60 degrees. 1 2 0.00035886 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 4.70097 3.18064 4.38164 4.36930 3.17552 4.19940 2.60842 2.65836 2.06439 2.71326 2.06617 2.70880 2.52174 2.61125 2.06121 2.65629 2.06439 2.06460 1.93343 1.84236 1.62579 2.62942 1.35308 1.68500 1.06085 1.73762 2.80954 1.83719 1.56962 1.43422 1.83819 1.61786 1.61227 1.23997 2.68426 2.09682 2.09325 2.09312 2.10490 2.10749 2.07079 2.06372 2.10939 2.11007 2.09736 2.06617 2.11960 2.10464 2.08835 2.09019 2.09892 2.09130 2.09296 2.39362 1.93058 1.95856 1.93626 1.96897 -1.20802 3.05176 -0.12523 -1.54475 1.56144 0.29033 -2.88665 3.07007 -0.10692 -1.47585 0.15863 1.89638 -2.97700 -2.04795 -0.00233 -3.13971 3.13867 0.00128 -0.00122 -3.14151 3.14097 0.00068 0.00438 -3.13382 -3.14134 0.00365 -0.00294 3.12761 3.13526 -0.01738 3.08908 -0.01673 -0.04903 3.12835 -0.00051 3.14002 -3.13071 0.00981 0.00266 -3.14024 -3.13786 0.00242 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00008 -0.00000 -0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00008 -0.00000 -0.00008 -0.00002 -0.00000 0.00004 0.00003 -0.00002 0.00002 0.00014 0.00005 -0.00003 -0.00009 0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00037 0.00016 -0.00099 -0.00046 -0.00043 0.00010 -0.00037 0.00016 -0.00035 0.00018 -0.00003 -0.00013 -0.00009 0.00008 -0.00007 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00064 0.00010 0.00064 0.00011 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00008 -0.00000 -0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00008 -0.00000 -0.00008 -0.00002 -0.00000 0.00004 0.00003 -0.00002 0.00002 0.00014 0.00005 -0.00003 -0.00009 0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00037 0.00016 -0.00099 -0.00046 -0.00043 0.00010 -0.00037 0.00016 -0.00035 0.00018 -0.00003 -0.00013 -0.00009 0.00008 -0.00007 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00064 0.00010 0.00064 0.00011 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 4.70102 3.18063 4.38164 4.36938 3.17552 4.19934 2.60842 2.65836 2.06439 2.71326 2.06617 2.70881 2.52174 2.61125 2.06120 2.65629 2.06439 2.06460 1.93342 1.84236 1.62571 2.62942 1.35300 1.68498 1.06084 1.73767 2.80957 1.83717 1.56964 1.43436 1.83824 1.61783 1.61218 1.23999 2.68423 2.09682 2.09325 2.09312 2.10490 2.10749 2.07079 2.06371 2.10939 2.11007 2.09737 2.06619 2.11957 2.10464 2.08835 2.09020 2.09892 2.09130 2.09296 2.39365 1.93059 1.95853 1.93623 1.96860 -1.20785 3.05077 -0.12569 -1.54519 1.56154 0.28997 -2.88649 3.06972 -0.10674 -1.47588 0.15850 1.89629 -2.97692 -2.04802 -0.00228 -3.13971 3.13872 0.00130 -0.00123 -3.14152 3.14095 0.00066 0.00433 -3.13387 -3.14135 0.00364 -0.00292 3.12762 3.13527 -0.01737 3.08972 -0.01662 -0.04839 3.12846 -0.00049 3.14003 -3.13069 0.00983 0.00264 -3.14026 -3.13788 0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001508 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.420405e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 18 2 3 4 16 17 18 6 10 11 7 12 8 16 9 13 10 14 15 19 20 2.4876 1.6831 2.3187 2.3121 1.6804 2.2222 1.3803 1.4067 1.0924 1.4358 1.0934 1.4334 1.3344 1.3818 1.0907 1.4056 1.0924 1.0925 1.0231 0.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 2 2 2 2 2 3 3 3 3 4 4 4 16 16 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 18 3 4 16 17 18 4 16 17 18 16 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 7 19 19 20 93.1512 150.6549 77.5257 96.5434 60.7822 99.5584 160.9751 105.2631 89.9328 82.1747 105.3203 92.6966 92.3761 71.0453 153.7968 120.1388 119.9342 119.9269 120.6017 120.7501 118.6477 118.2426 120.8593 120.8978 120.1701 118.3828 121.4441 120.5869 119.6538 119.7593 120.2594 119.8227 119.9178 137.1442 110.6142 112.217 110.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 4 17 17 18 18 2 3 4 16 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 7 19 7 19 7 19 7 19 7 19 20 20 20 20 20 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 1 19 1 19 10 14 10 14 5 15 5 112.8138 -69.2143 174.8532 -7.1749 -88.5078 89.4641 16.6349 -165.3931 175.902 -6.1261 -84.5601 9.0887 108.6546 -170.5694 -117.3389 -0.1334 -179.8924 179.8324 0.0734 -0.0701 -179.9952 179.9641 0.039 0.2507 -179.5548 -179.9853 0.2091 -0.1686 179.1986 179.6369 -0.9959 176.9911 -0.9584 -2.8092 179.2412 -0.0291 179.9097 -179.3765 0.5623 0.1526 -179.9224 -179.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1106.9012225731 20 20 20 1.00e+00 60 F 0.000000 2.487647 0.000000 1.683122 3.079222 0.000000 2.318663 4.649770 3.083045 0.000000 5.857479 6.120506 7.536171 5.965896 0.000000 4.695228 4.945796 6.347530 4.910881 1.380317 0.000000 3.413261 4.001532 5.093760 3.852334 2.446338 1.435793 0.000000 3.781648 4.620634 5.401891 4.217475 2.817774 2.462534 1.433437 0.000000 5.160082 5.861651 6.766136 5.414446 2.438780 2.808200 2.440302 1.381815 0.000000 6.056284 6.518514 7.723444 6.185361 1.406743 2.415388 2.817621 2.421148 1.405648 0.000000 6.814612 6.935662 8.479576 6.845418 1.092430 2.145595 3.437973 3.910117 3.427173 2.169263 0.000000 4.933980 4.970391 6.493911 5.117131 2.154999 1.093370 2.182248 3.449529 3.901442 3.413041 2.484490 0.000000 3.264813 4.373684 4.747958 3.880171 3.908249 3.445603 2.175070 1.090744 2.161400 3.419083 5.000648 4.342346 0.000000 5.729972 6.527740 7.238682 5.980182 3.426199 3.900526 3.431314 2.143951 1.092430 2.166479 4.325432 4.993818 2.491396 0.000000 7.116925 7.552018 8.774178 7.183491 2.168236 3.401833 3.910159 3.406857 2.168271 1.092539 2.495090 4.312471 4.319070 2.492797 0.000000 2.312134 3.008250 3.941691 3.043406 3.662602 2.409936 1.334446 2.408322 3.658949 4.152051 4.551475 2.650995 2.643757 4.547675 5.244586 0.000000 1.680412 3.156724 2.673165 3.202953 5.773233 4.894143 3.465890 3.171015 4.421384 5.585019 6.832002 5.455447 2.284713 4.716687 6.549359 2.914089 0.000000 2.222227 2.393698 2.786111 3.286232 6.095683 4.731531 3.955240 4.957687 6.270180 6.760668 6.816425 4.459697 4.869654 7.093292 7.850932 2.635591 3.803036 0.000000 2.838746 3.118351 4.284062 3.421440 3.848272 2.474346 1.964693 3.283085 4.404832 4.635382 4.554903 2.264622 3.648652 5.376663 5.709318 1.023125 3.790290 2.266388 0.000000 2.727148 2.647229 2.689504 3.837122 7.057499 5.692268 4.908601 5.854634 7.187123 7.716229 7.764375 5.381903 5.676507 7.974198 8.806713 3.584762 4.316635 0.974936 3.227778 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.8257009 0.3018155 0.2735174 1 -1501.09136181 2.0453 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=934048730. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.50D-14 1.59D-09 XBig12= 6.00D+02 8.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.50D-14 1.59D-09 XBig12= 5.21D+02 6.05D+00. 60 vectors produced by pass 2 Test12= 3.50D-14 1.59D-09 XBig12= 2.66D+01 6.32D-01. 60 vectors produced by pass 3 Test12= 3.50D-14 1.59D-09 XBig12= 8.76D-01 1.15D-01. 60 vectors produced by pass 4 Test12= 3.50D-14 1.59D-09 XBig12= 5.54D-03 7.92D-03. 60 vectors produced by pass 5 Test12= 3.50D-14 1.59D-09 XBig12= 4.13D-05 7.90D-04. 58 vectors produced by pass 6 Test12= 3.50D-14 1.59D-09 XBig12= 2.48D-07 6.64D-05. 31 vectors produced by pass 7 Test12= 3.50D-14 1.59D-09 XBig12= 1.31D-09 3.95D-06. 6 vectors produced by pass 8 Test12= 3.50D-14 1.59D-09 XBig12= 5.97D-12 2.61D-07. 3 vectors produced by pass 9 Test12= 3.50D-14 1.59D-09 XBig12= 2.76D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 63 vectors. Isotropic polarizability for W= 0.000000 176.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3442.400S 2023-01-31T21:17:24.000 -0.0020 -0.0019 0.0011 6.2281 11.9613 19.2788 27.7510 45.0259 85.0549 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 26.3083 44.9759 84.8833 100.4552 116.3887 130.8575 158.5513 186.9411 201.6431 212.4776 227.6978 238.1264 263.3827 288.1443 347.1684 381.4303 398.5659 404.8872 495.4456 528.9960 541.3464 565.0163 618.0428 671.5448 705.6150 760.4926 807.7599 843.6656 849.4610 942.4011 988.3010 995.0367 1005.1816 1023.4569 1026.6506 1034.1268 1105.4489 1161.4575 1176.0597 1230.9614 1351.4848 1385.3678 1406.3750 1490.6200 1497.7316 1583.9260 1620.1097 3197.0884 3206.3644 3214.5957 3223.2841 3235.3620 3522.9808 3762.2396 6.5213 5.4582 16.7136 6.7738 16.6970 6.5446 12.4384 8.3400 14.0553 7.4810 11.4015 15.0297 4.5846 9.7932 16.3078 21.3986 3.0995 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-0.8273693 0.0297292 0.0379218 -0.0005657 -0.2853422 0.0210278 0.0714252 0.0128851 -0.1555726 -0.6580371 0.0296618 -0.3975304 -0.0367245 -0.3867505 -0.0822144 -0.4178387 -0.0151132 -1.2610748 -0.469562 0.0196346 -0.182881 0.109304 -0.2693614 0.2697592 -0.115025 0.4661274 -0.5371574 0.2328863 -0.071034 0.0312561 -0.0329897 0.2212619 -0.004159 0.1271089 -0.0043278 0.1765437 0.3075914 0.0911858 0.1930506 -0.0200106 0.242806 -0.0717668 0.115442 -0.004019 0.4145787 236.3332221|-6.1829641|140.2351587|18.5079284|1.7175538|152.4996128 -0.000003776 -0.000004706 0.000000200 -0.000002251 -0.000004423 0.000005883 0.000002002 -0.000002266 -0.000000420 -0.000001331 -0.000008595 -0.000009151 0.000000186 0.000004854 0.000000246 0.000001086 0.000004624 0.000001553 -0.000000420 0.000004940 -0.000001763 0.000000887 -0.000003374 -0.000001728 -0.000001569 -0.000002383 0.000000702 -0.000000391 0.000001647 -0.000000592 0.000000348 0.000008304 0.000001426 -0.000000150 0.000007428 0.000000370 0.000002106 -0.000005555 0.000000198 -0.000000123 -0.000004809 -0.000000915 0.000000280 0.000001734 0.000000069 0.000002741 0.000000623 -0.000000424 0.000000595 -0.000002695 -0.000000785 -0.000000604 0.000001075 0.000001778 0.000001495 0.000002747 0.000001408 -0.000001110 0.000000829 0.000001945 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid)#SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=new10-t.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 new10-t NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "new10-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1106.9012225731 20 20 20 1.00e+00 60 F 0.000000 2.487647 0.000000 1.683122 3.079222 0.000000 2.318663 4.649770 3.083045 0.000000 5.857479 6.120506 7.536171 5.965896 0.000000 4.695228 4.945796 6.347530 4.910881 1.380317 0.000000 3.413261 4.001532 5.093760 3.852334 2.446338 1.435793 0.000000 3.781648 4.620634 5.401891 4.217475 2.817774 2.462534 1.433437 0.000000 5.160082 5.861651 6.766136 5.414446 2.438780 2.808200 2.440302 1.381815 0.000000 6.056284 6.518514 7.723444 6.185361 1.406743 2.415388 2.817621 2.421148 1.405648 0.000000 6.814612 6.935662 8.479576 6.845418 1.092430 2.145595 3.437973 3.910117 3.427173 2.169263 0.000000 4.933980 4.970391 6.493911 5.117131 2.154999 1.093370 2.182248 3.449529 3.901442 3.413041 2.484490 0.000000 3.264813 4.373684 4.747958 3.880171 3.908249 3.445603 2.175070 1.090744 2.161400 3.419083 5.000648 4.342346 0.000000 5.729972 6.527740 7.238682 5.980182 3.426199 3.900526 3.431314 2.143951 1.092430 2.166479 4.325432 4.993818 2.491396 0.000000 7.116925 7.552018 8.774178 7.183491 2.168236 3.401833 3.910159 3.406857 2.168271 1.092539 2.495090 4.312471 4.319070 2.492797 0.000000 2.312134 3.008250 3.941691 3.043406 3.662602 2.409936 1.334446 2.408322 3.658949 4.152051 4.551475 2.650995 2.643757 4.547675 5.244586 0.000000 1.680412 3.156724 2.673165 3.202953 5.773233 4.894143 3.465890 3.171015 4.421384 5.585019 6.832002 5.455447 2.284713 4.716687 6.549359 2.914089 0.000000 2.222227 2.393698 2.786111 3.286232 6.095683 4.731531 3.955240 4.957687 6.270180 6.760668 6.816425 4.459697 4.869654 7.093292 7.850932 2.635591 3.803036 0.000000 2.838746 3.118351 4.284062 3.421440 3.848272 2.474346 1.964693 3.283085 4.404832 4.635382 4.554903 2.264622 3.648652 5.376663 5.709318 1.023125 3.790290 2.266388 0.000000 2.727148 2.647229 2.689504 3.837122 7.057499 5.692268 4.908601 5.854634 7.187123 7.716229 7.764375 5.381903 5.676507 7.974198 8.806713 3.584762 4.316635 0.974936 3.227778 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.8257009 0.3018155 0.2735174 3 -1501.09136181 2.0453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Mo Cl O Cl C C C C C C H H H H H N O O H H 95 35 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 17 1 1 -0.00000 0.12372 -0.00243 0.00966 -0.03864 0.04733 -0.05287 0.04758 -0.03988 0.06164 0.00181 -0.00408 -0.00424 0.00187 -0.00529 0.15528 -0.00611 0.27341 -0.00816 -0.00901 0.00021 27.12237 0.73658 2.11846 -21.71927 26.60394 -29.71720 26.74668 -22.41675 34.64625 4.03695 -9.10842 -9.47537 4.17950 -11.83344 25.08648 1.85143 -82.87104 -18.24186 -20.14083 0.00008 9.67794 0.26283 0.75592 -7.74997 9.49295 -10.60383 9.54388 -7.99886 12.36264 1.44048 -3.25011 -3.38105 1.49135 -4.22247 8.95148 0.66064 -29.57045 -6.50915 -7.18675 0.00007 9.04705 0.24570 0.70664 -7.24477 8.87412 -9.91259 8.92173 -7.47742 11.55675 1.34658 -3.03824 -3.16064 1.39413 -3.94721 8.36795 0.61757 -27.64280 -6.08483 -6.71826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.002549 -1.174815 -0.013534 0.011145 0.065102 -0.137993 0.063119 -0.143683 0.072291 -0.172778 0.002232 -0.011691 -0.002121 0.006753 0.022006 -0.586818 0.016849 -1.245168 -0.036112 0.109317 0.002371 -0.776303 -0.000442 0.098808 -0.090024 0.198410 -0.068671 0.206183 -0.095234 0.253706 -0.003710 -0.001263 -0.002282 -0.004411 -0.005196 0.823558 -0.043853 0.594431 -0.006092 -0.052641 0.000178 1.951118 0.013976 -0.109953 0.024922 -0.060416 0.005552 -0.062500 0.022943 -0.080928 0.001478 0.012954 0.004403 -0.002341 -0.016810 -0.236740 0.027004 0.650737 0.042205 -0.056676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.001133 -0.102239 -0.017814 -0.065156 0.000932 0.000955 0.005387 0.003367 -0.002066 0.007253 0.001983 0.001493 -0.005477 -0.000929 0.005683 0.047734 0.001493 -0.313170 0.010078 0.040631 -0.001187 0.484654 -0.010996 0.003864 0.006242 -0.002974 0.010422 -0.000431 0.000201 0.001070 0.003885 0.001810 -0.013307 -0.002023 0.012013 -0.022300 -0.013117 0.334437 0.010307 0.034333 0.010017 -1.330034 -0.002639 0.038954 0.073246 -0.161929 0.045724 -0.163340 0.074928 -0.214838 0.003165 0.008847 0.005043 0.001489 -0.007633 -0.708828 0.018055 -1.898735 0.028572 -0.022840 PT660S 2023-01-31T21:17:45.000 -101.49926 -101.47719 -19.19779 -19.16136 -19.15894 -14.37241 -10.25349 -10.22039 -10.21876 -10.21201 -10.21045 -10.20760 -9.47347 -9.45361 -7.23888 -7.23231 -7.22846 -7.21579 -7.21114 -7.21055 -2.69758 -1.70845 -1.69808 -1.68716 -1.02002 -0.95448 -0.92072 -0.91527 -0.86994 -0.81997 -0.80231 -0.78034 -0.74993 -0.64387 -0.62467 -0.56299 -0.52601 -0.51410 -0.49575 -0.46287 -0.45818 -0.45462 -0.44777 -0.44560 -0.44017 -0.41967 -0.41537 -0.41356 -0.39465 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1.50769 1.54903 1.58944 1.60575 1.61539 1.62906 1.64710 1.65461 1.67733 1.69316 1.71332 1.71864 1.73227 1.74483 1.75825 1.75931 1.78548 1.80156 1.82630 1.87554 1.91044 1.94265 1.94992 1.95265 2.00903 2.07684 2.09904 2.11203 2.11439 2.12019 2.15956 2.17316 2.18332 2.23329 2.27067 2.30916 2.31330 2.42142 2.45893 2.47703 2.54936 2.56633 2.58736 2.59912 2.60894 2.63500 2.63656 2.65401 2.66586 2.69529 2.69977 2.70480 2.78312 2.80426 2.82040 2.83271 2.85569 2.85809 2.87795 2.89381 2.91119 2.93449 2.93825 3.05458 3.11422 3.20675 3.28427 3.36991 3.60658 3.68418 39.63543 -101.49592 -101.47695 -19.17894 -19.16179 -19.15902 -14.36075 -10.25545 -10.21518 -10.21473 -10.21254 -10.20983 -10.20783 -9.47019 -9.45338 -7.23124 -7.22766 -7.22619 -7.21545 -7.21084 -7.21015 -2.69807 -1.70876 -1.69878 -1.68773 -0.97615 -0.93892 -0.92049 -0.91549 -0.86133 -0.80337 -0.79499 -0.77681 -0.73662 -0.64065 -0.61952 -0.55873 -0.51933 -0.50560 -0.48880 -0.45918 -0.45664 -0.44557 -0.43903 -0.43014 -0.42045 -0.41628 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1.43818 1.47949 1.49961 1.51181 1.55813 1.59299 1.60759 1.61696 1.63082 1.64841 1.65783 1.67839 1.70069 1.71732 1.71934 1.73571 1.74928 1.76206 1.76380 1.78880 1.80703 1.83317 1.88221 1.91421 1.94553 1.95201 1.95482 2.01083 2.07692 2.10659 2.11716 2.12440 2.13544 2.16557 2.18232 2.19357 2.24105 2.27748 2.31326 2.31814 2.43439 2.47943 2.48330 2.55475 2.58690 2.59192 2.61025 2.62072 2.63691 2.65565 2.67375 2.68839 2.69620 2.70464 2.71933 2.78821 2.80599 2.82013 2.83607 2.86010 2.86174 2.90144 2.91338 2.92702 2.93927 2.94763 3.06240 3.11595 3.20972 3.28531 3.37485 3.60842 3.70158 39.63529 3-A. 0.0208 -0.6661 0.7455 0.9931 0.0998 0.0615 -0.1153 0.7391 0.6636 -0.0088 -0.0027 0.0115 0.308 0.096 -0.403 0.11 0.034 -0.144 0.103 0.032 -0.134 1 Mo 95 -0.5377 0.7529 0.3796 0.8331 0.5436 0.1019 0.1296 -0.371 0.9195 -1.3738 -1.1823 2.556 -71.9 -61.877 133.777 -25.656 -22.079 47.735 -23.983 -20.64 44.623 2 Cl 35 0.8095 0.5349 0.2422 -0.3778 0.7903 -0.4824 -0.4495 0.299 0.8418 -0.0286 0.0097 0.0189 2.069 -0.701 -1.368 0.738 -0.25 -0.488 0.69 -0.234 -0.456 3 O 17 -0.1355 -0.2135 0.9675 0.8826 0.4177 0.2158 -0.4502 0.8832 0.1318 -0.1191 -0.0187 0.1378 -6.233 -0.981 7.214 -2.224 -0.35 2.574 -2.079 -0.327 2.406 4 Cl 35 0.0099 0.8991 -0.4377 -0.568 0.3653 0.7375 0.823 0.2413 0.5143 -0.1257 0.0564 0.0693 -16.864 7.568 9.296 -6.018 2.7 3.317 -5.625 2.524 3.101 5 C 13 0.6843 0.3128 0.6586 0.7291 -0.3 -0.6151 0.0052 0.9012 -0.4334 -0.1404 -0.1359 0.2763 -18.843 -18.233 37.076 -6.724 -6.506 13.23 -6.285 -6.082 12.367 6 C 13 -0.0025 0.9029 -0.4298 -0.286 0.4112 0.8655 0.9582 0.1251 0.2572 -0.0904 0.0238 0.0666 -12.137 3.198 8.94 -4.331 1.141 3.19 -4.049 1.067 2.982 7 C 13 0.9717 -0.1075 -0.2104 0.2361 0.4134 0.8794 0.0076 0.9042 -0.427 -0.144 -0.1394 0.2834 -19.318 -18.705 38.024 -6.893 -6.674 13.568 -6.444 -6.239 12.683 8 C 13 0.0095 0.8998 -0.4363 0.0551 0.4352 0.8987 0.9984 -0.0326 -0.0454 -0.1316 0.0592 0.0723 -17.658 7.949 9.709 -6.301 2.836 3.464 -5.89 2.652 3.238 9 C 13 -0.2789 0.4244 0.8614 0.9603 0.1126 0.2554 0.0114 0.8984 -0.439 -0.1871 -0.1716 0.3588 -25.11 -23.033 48.143 -8.96 -8.219 17.178 -8.376 -7.683 16.059 10 C 13 -0.0254 0.9093 -0.4155 0.7361 -0.2642 -0.6232 0.6764 0.3217 0.6626 -0.0052 -0.0018 0.007 -2.78 -0.944 3.725 -0.992 -0.337 1.329 -0.927 -0.315 1.242 11 H 1 0.9931 -0.1124 -0.0323 0.087 0.8945 -0.4385 0.0782 0.4326 0.8982 -0.0119 -0.0055 0.0174 -6.359 -2.91 9.269 -2.269 -1.038 3.308 -2.121 -0.971 3.092 12 H 1 0.8015 0.1395 0.5815 0.1006 0.9271 -0.361 -0.5895 0.3479 0.7291 -0.0127 -0.0048 0.0176 -6.791 -2.582 9.374 -2.423 -0.921 3.345 -2.265 -0.861 3.127 13 H 1 -0.0108 0.8831 -0.469 0.2429 0.4573 0.8555 0.97 -0.1047 -0.2195 -0.0052 -0.0021 0.0073 -2.77 -1.131 3.901 -0.988 -0.404 1.392 -0.924 -0.377 1.301 14 H 1 -0.2753 0.4244 0.8626 0.0075 0.8982 -0.4395 0.9613 0.1145 0.2504 -0.0244 -0.0014 0.0258 -13.018 -0.754 13.772 -4.645 -0.269 4.914 -4.342 -0.252 4.594 15 H 1 -0.3465 0.4293 0.8341 0.9376 0.1302 0.3224 0.0298 0.8937 -0.4476 -0.5923 -0.5879 1.1801 -22.843 -22.672 45.515 -8.151 -8.09 16.241 -7.619 -7.563 15.182 16 N 14 -0.071 0.9673 -0.2436 0.8627 0.1821 0.4718 -0.5007 0.1767 0.8474 -0.0485 0.01 0.0385 3.51 -0.723 -2.787 1.253 -0.258 -0.995 1.171 -0.241 -0.93 17 O 17 0.9197 -0.1912 -0.343 0.3742 0.6915 0.6179 0.119 -0.6966 0.7075 -1.3048 -1.2717 2.5764 94.412 92.016 -186.428 33.689 32.834 -66.522 31.492 30.693 -62.186 18 O 17 0.9627 -0.2692 -0.0274 0.229 0.8644 -0.4477 0.1442 0.4248 0.8937 -0.0392 -0.0182 0.0574 -20.928 -9.723 30.651 -7.468 -3.469 10.937 -6.981 -3.243 10.224 19 H 1 -6.9191 1.9952 2.6528 7.6742 -84.1096 -109.9528 -101.1423 3.2558 5.0791 6.2952 14.2920 -11.5513 -2.7407 3.2558 5.0791 6.2952 -47.2014 -1.5964 5.1392 29.2997 13.0061 15.4486 14.1027 5.4813 -2.3457 -7.3848 -2986.0687 -977.7899 -612.9330 33.1708 68.4942 3.6136 9.3322 6.8039 21.7928 -772.7331 -619.5082 -255.4928 71.4508 -1.4589 10.1548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-23 UVIQOSKI 2023-01-31T00:00:00.000 0 new10-t NBO analysis 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1501.0913618 S2=2.045318 S2-1=0. S2A=2.001126 RMSD=2.131e-09 Dipole=2.7960576,0.3140274,-1.0951313 Quadrupole=10.0278749,-10.4231339,0.395259,-2.2295593,4.6583748,-2.4660306 PG=C01[X(C6H7Cl2Mo1N1O3)] 0 -1.2237424232 -0.0272614914 0.2226184745 0 -1.0897762134 2.387613586 -0.3594618319 0 -2.8993172242 0.0078151211 0.3779197952 0 -0.9353271962 -2.2595213882 -0.3341866591 0 4.5510867685 0.0456770684 -0.7551795121 0 3.2481799278 0.1640096847 -1.195299726 0 2.1522205446 0.0435407333 -0.2755915886 0 2.4493822446 -0.1963653396 1.1060313229 0 3.7613705674 -0.3096750179 1.5246714698 0 4.818183515 -0.1923595416 0.6053075321 0 5.3765925241 0.1365006132 -1.4648933921 0 3.0290888771 0.3472798134 -2.2506993369 0 1.619020857 -0.2750366466 1.8089069775 0 3.9782562511 -0.4910500593 2.5798806255 0 5.8514184977 -0.2850619509 0.948051245 0 0.8903847875 0.1482768883 -0.6969557638 0 -0.6311919123 0.1199654855 1.7881831326 0 -1.4106487257 0.5877896466 -1.9046034404 0 0.8320301327 0.3312454033 -1.7018944784 0 -2.3284098001 0.8408523917 -2.1147788457 Gaussian 16 31-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid)#SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=new10-t.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 new10-t wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "new10-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1106.9012225731 20 20 20 1.00e+00 60 F 0.000000 2.487647 0.000000 1.683122 3.079222 0.000000 2.318663 4.649770 3.083045 0.000000 5.857479 6.120506 7.536171 5.965896 0.000000 4.695228 4.945796 6.347530 4.910881 1.380317 0.000000 3.413261 4.001532 5.093760 3.852334 2.446338 1.435793 0.000000 3.781648 4.620634 5.401891 4.217475 2.817774 2.462534 1.433437 0.000000 5.160082 5.861651 6.766136 5.414446 2.438780 2.808200 2.440302 1.381815 0.000000 6.056284 6.518514 7.723444 6.185361 1.406743 2.415388 2.817621 2.421148 1.405648 0.000000 6.814612 6.935662 8.479576 6.845418 1.092430 2.145595 3.437973 3.910117 3.427173 2.169263 0.000000 4.933980 4.970391 6.493911 5.117131 2.154999 1.093370 2.182248 3.449529 3.901442 3.413041 2.484490 0.000000 3.264813 4.373684 4.747958 3.880171 3.908249 3.445603 2.175070 1.090744 2.161400 3.419083 5.000648 4.342346 0.000000 5.729972 6.527740 7.238682 5.980182 3.426199 3.900526 3.431314 2.143951 1.092430 2.166479 4.325432 4.993818 2.491396 0.000000 7.116925 7.552018 8.774178 7.183491 2.168236 3.401833 3.910159 3.406857 2.168271 1.092539 2.495090 4.312471 4.319070 2.492797 0.000000 2.312134 3.008250 3.941691 3.043406 3.662602 2.409936 1.334446 2.408322 3.658949 4.152051 4.551475 2.650995 2.643757 4.547675 5.244586 0.000000 1.680412 3.156724 2.673165 3.202953 5.773233 4.894143 3.465890 3.171015 4.421384 5.585019 6.832002 5.455447 2.284713 4.716687 6.549359 2.914089 0.000000 2.222227 2.393698 2.786111 3.286232 6.095683 4.731531 3.955240 4.957687 6.270180 6.760668 6.816425 4.459697 4.869654 7.093292 7.850932 2.635591 3.803036 0.000000 2.838746 3.118351 4.284062 3.421440 3.848272 2.474346 1.964693 3.283085 4.404832 4.635382 4.554903 2.264622 3.648652 5.376663 5.709318 1.023125 3.790290 2.266388 0.000000 2.727148 2.647229 2.689504 3.837122 7.057499 5.692268 4.908601 5.854634 7.187123 7.716229 7.764375 5.381903 5.676507 7.974198 8.806713 3.584762 4.316635 0.974936 3.227778 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s1s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.8257009 0.3018155 0.2735174 1 -1501.09136181 2.0453 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.499263 -101.477192 -19.197790 -19.161362 -19.158942 -14.372409 -10.253493 -10.220389 -10.218760 -10.212006 -10.210455 -10.207598 -9.473474 -9.453611 -7.238876 -7.232309 -7.228456 -7.215788 -7.211144 -7.210548 -2.697579 -1.708447 -1.698083 -1.687158 -1.020021 -0.954475 -0.920724 -0.915274 -0.869941 -0.819974 -0.802312 -0.780340 -0.749926 -0.643869 -0.624667 -0.562994 -0.526008 -0.514101 -0.495754 -0.462868 -0.458176 -0.454619 -0.447765 -0.445598 -0.440165 -0.419667 -0.415371 -0.413556 -0.394649 -0.391577 -0.376876 -0.372464 -0.359478 -0.351797 -0.345515 -0.324939 -0.324590 -0.318309 -0.312792 -0.312108 -0.300397 -0.251581 -0.115440 -0.095807 -0.076628 -0.043515 -0.031432 -0.027877 0.034523 0.056792 0.060931 0.069562 0.080091 0.085545 0.103324 0.119270 0.123060 0.131019 0.148008 0.160759 0.185448 0.223312 0.234105 0.266416 0.285808 0.289358 0.298556 0.309636 0.327912 0.334032 0.349604 0.361260 0.371070 0.386113 0.395752 0.401227 0.411094 0.424425 0.437378 0.449335 0.450434 0.470855 0.497466 0.512697 0.523764 0.529886 0.579954 0.594102 0.602030 0.608259 0.619874 0.629100 0.643631 0.654326 0.662060 0.670930 0.679952 0.693171 0.695729 0.713437 0.716874 0.727304 0.735978 0.746848 0.760489 0.763528 0.777723 0.792345 0.793729 0.794832 0.806905 0.811752 0.826740 0.843353 0.884839 0.889395 0.898463 0.914980 0.943904 0.965042 0.992146 1.015459 1.018321 1.035292 1.049794 1.056977 1.109264 1.116821 1.139981 1.150941 1.157767 1.166719 1.186226 1.197844 1.206488 1.213984 1.225199 1.231249 1.243913 1.253553 1.262080 1.277902 1.302953 1.312635 1.321468 1.344013 1.362676 1.408229 1.430525 1.476069 1.496741 1.507694 1.549026 1.589441 1.605747 1.615395 1.629058 1.647098 1.654605 1.677327 1.693158 1.713323 1.718640 1.732269 1.744826 1.758245 1.759309 1.785483 1.801558 1.826297 1.875538 1.910436 1.942648 1.949918 1.952648 2.009032 2.076843 2.099037 2.112035 2.114390 2.120192 2.159559 2.173163 2.183319 2.233288 2.270673 2.309157 2.313296 2.421417 2.458932 2.477028 2.549358 2.566328 2.587363 2.599118 2.608943 2.634997 2.636564 2.654011 2.665856 2.695288 2.699765 2.704799 2.783119 2.804261 2.820402 2.832705 2.855690 2.858090 2.877952 2.893807 2.911188 2.934491 2.938248 3.054584 3.114224 3.206749 3.284269 3.369910 3.606581 3.684183 39.635431 136.955175 136.955231 28.752542 28.754806 28.752333 21.753551 15.742197 15.745457 15.744218 15.743935 15.746592 15.746245 21.653971 21.653642 20.545438 20.549268 20.556827 20.541856 20.553093 20.553835 1.438345 1.926729 1.944377 1.962699 3.002482 2.049063 3.313971 3.349786 1.720976 3.204292 3.186705 1.741216 1.825305 1.499335 1.637808 1.261770 1.459432 1.666018 1.715722 1.455289 1.347695 1.995066 2.036417 1.341846 1.970251 1.982415 1.780172 1.846584 1.605212 2.121322 1.816303 1.619677 2.041262 2.137068 2.331702 2.433881 2.347402 2.413105 2.489465 2.478484 1.149360 1.527524 2.506403 2.636756 2.711368 1.350783 2.651885 1.694844 0.839878 0.913595 2.394844 0.875925 0.747085 0.752901 0.792493 1.679852 0.983319 0.968561 0.966905 1.094455 1.174937 1.680263 2.080517 1.545625 1.660816 1.188993 1.758974 1.669561 1.807986 1.598790 1.738631 1.606218 1.735974 1.807048 1.575643 1.645388 1.694077 1.610056 1.903119 1.792913 1.682920 1.640103 1.811280 1.898732 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0.30219 0.31168 0.33060 0.33819 0.35267 0.36345 0.37249 0.39231 0.39863 0.40496 0.41398 0.42839 0.44208 0.45288 0.45731 0.47527 0.50074 0.51983 0.52580 0.54307 0.58780 0.59842 0.60578 0.61203 0.62176 0.63863 0.65083 0.66087 0.66650 0.67757 0.68518 0.69626 0.71566 0.71983 0.72678 0.73349 0.74119 0.75223 0.76498 0.77377 0.78461 0.79700 0.79919 0.80247 0.81479 0.81921 0.83188 0.85024 0.89319 0.89766 0.90910 0.93777 0.95040 0.97559 0.99553 1.02138 1.02873 1.03751 1.05422 1.06238 1.11848 1.12245 1.14577 1.15517 1.16639 1.16953 1.18968 1.20331 1.21196 1.22651 1.22904 1.24069 1.24909 1.25707 1.26656 1.28150 1.30593 1.31886 1.32721 1.34561 1.36644 1.41083 1.43818 1.47949 1.49961 1.51181 1.55813 1.59299 1.60759 1.61696 1.63082 1.64841 1.65783 1.67839 1.70069 1.71732 1.71934 1.73571 1.74928 1.76206 1.76380 1.78880 1.80703 1.83317 1.88221 1.91421 1.94553 1.95201 1.95482 2.01083 2.07692 2.10659 2.11716 2.12440 2.13544 2.16557 2.18232 2.19357 2.24105 2.27748 2.31326 2.31814 2.43439 2.47943 2.48330 2.55475 2.58690 2.59192 2.61025 2.62072 2.63691 2.65565 2.67375 2.68839 2.69620 2.70464 2.71933 2.78821 2.80599 2.82013 2.83607 2.86010 2.86174 2.90144 2.91338 2.92702 2.93927 2.94763 3.06240 3.11595 3.20972 3.28531 3.37485 3.60842 3.70158 39.63529 3-A. 0.0208 -0.6661 0.7455 0.9931 0.0998 0.0615 -0.1153 0.7391 0.6636 -0.0088 -0.0027 0.0115 0.308 0.096 -0.403 0.11 0.034 -0.144 0.103 0.032 -0.134 1 Mo 95 -0.5377 0.7529 0.3796 0.8331 0.5436 0.1019 0.1296 -0.371 0.9195 -1.3738 -1.1823 2.556 -71.9 -61.877 133.777 -25.656 -22.079 47.735 -23.983 -20.64 44.623 2 Cl 35 0.8095 0.5349 0.2422 -0.3778 0.7903 -0.4824 -0.4495 0.299 0.8418 -0.0286 0.0097 0.0189 2.069 -0.701 -1.368 0.738 -0.25 -0.488 0.69 -0.234 -0.456 3 O 17 -0.1355 -0.2135 0.9675 0.8826 0.4177 0.2158 -0.4502 0.8832 0.1318 -0.1191 -0.0187 0.1378 -6.233 -0.981 7.214 -2.224 -0.35 2.574 -2.079 -0.327 2.406 4 Cl 35 0.0099 0.8991 -0.4377 -0.568 0.3653 0.7375 0.823 0.2413 0.5143 -0.1257 0.0564 0.0693 -16.864 7.568 9.296 -6.018 2.7 3.317 -5.625 2.524 3.101 5 C 13 0.6843 0.3128 0.6586 0.7291 -0.3 -0.6151 0.0052 0.9012 -0.4334 -0.1404 -0.1359 0.2763 -18.843 -18.233 37.076 -6.724 -6.506 13.23 -6.285 -6.082 12.367 6 C 13 -0.0025 0.9029 -0.4298 -0.286 0.4112 0.8655 0.9582 0.1251 0.2572 -0.0904 0.0238 0.0666 -12.137 3.198 8.94 -4.331 1.141 3.19 -4.049 1.067 2.982 7 C 13 0.9717 -0.1075 -0.2104 0.2361 0.4134 0.8794 0.0076 0.9042 -0.427 -0.144 -0.1394 0.2834 -19.318 -18.705 38.024 -6.893 -6.674 13.568 -6.444 -6.239 12.683 8 C 13 0.0095 0.8998 -0.4363 0.0551 0.4352 0.8987 0.9984 -0.0326 -0.0454 -0.1316 0.0592 0.0723 -17.658 7.949 9.709 -6.301 2.836 3.464 -5.89 2.652 3.238 9 C 13 -0.2789 0.4244 0.8614 0.9603 0.1126 0.2554 0.0114 0.8984 -0.439 -0.1871 -0.1716 0.3588 -25.11 -23.033 48.143 -8.96 -8.219 17.178 -8.376 -7.683 16.059 10 C 13 -0.0254 0.9093 -0.4155 0.7361 -0.2642 -0.6232 0.6764 0.3217 0.6626 -0.0052 -0.0018 0.007 -2.78 -0.944 3.725 -0.992 -0.337 1.329 -0.927 -0.315 1.242 11 H 1 0.9931 -0.1124 -0.0323 0.087 0.8945 -0.4385 0.0782 0.4326 0.8982 -0.0119 -0.0055 0.0174 -6.359 -2.91 9.269 -2.269 -1.038 3.308 -2.121 -0.971 3.092 12 H 1 0.8015 0.1395 0.5815 0.1006 0.9271 -0.361 -0.5895 0.3479 0.7291 -0.0127 -0.0048 0.0176 -6.791 -2.582 9.374 -2.423 -0.921 3.345 -2.265 -0.861 3.127 13 H 1 -0.0108 0.8831 -0.469 0.2429 0.4573 0.8555 0.97 -0.1047 -0.2195 -0.0052 -0.0021 0.0073 -2.77 -1.131 3.901 -0.988 -0.404 1.392 -0.924 -0.377 1.301 14 H 1 -0.2753 0.4244 0.8626 0.0075 0.8982 -0.4395 0.9613 0.1145 0.2504 -0.0244 -0.0014 0.0258 -13.018 -0.754 13.772 -4.645 -0.269 4.914 -4.342 -0.252 4.594 15 H 1 -0.3465 0.4293 0.8341 0.9376 0.1302 0.3224 0.0298 0.8937 -0.4476 -0.5923 -0.5879 1.1801 -22.843 -22.672 45.515 -8.151 -8.09 16.241 -7.619 -7.563 15.182 16 N 14 -0.071 0.9673 -0.2436 0.8627 0.1821 0.4718 -0.5007 0.1767 0.8474 -0.0485 0.01 0.0385 3.51 -0.723 -2.787 1.253 -0.258 -0.995 1.171 -0.241 -0.93 17 O 17 0.9197 -0.1912 -0.343 0.3742 0.6915 0.6179 0.119 -0.6966 0.7075 -1.3048 -1.2717 2.5764 94.412 92.016 -186.428 33.689 32.834 -66.522 31.492 30.693 -62.186 18 O 17 0.9627 -0.2692 -0.0274 0.229 0.8644 -0.4477 0.1442 0.4248 0.8937 -0.0392 -0.0182 0.0574 -20.928 -9.723 30.651 -7.468 -3.469 10.937 -6.981 -3.243 10.224 19 H 1 -6.9191 1.9952 2.6528 7.6742 -84.1096 -109.9528 -101.1423 3.2558 5.0791 6.2952 14.2920 -11.5513 -2.7407 3.2558 5.0791 6.2952 -47.2014 -1.5964 5.1392 29.2997 13.0061 15.4486 14.1027 5.4813 -2.3457 -7.3848 -2986.0687 -977.7899 -612.9330 33.1707 68.4941 3.6136 9.3322 6.8039 21.7928 -772.7331 -619.5082 -255.4928 71.4508 -1.4589 10.1548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-23 UVIQOSKI 2023-01-31T00:00:00.000 0 new10-t wfx 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1501.0913618 S2=2.045318 S2-1=0. S2A=2.001126 RMSD=9.072e-10 Dipole=2.7960578,0.3140276,-1.0951316 Quadrupole=10.0278752,-10.4231307,0.3952555,-2.2295594,4.6583725,-2.4660302 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.2237424232 -0.0272614914 0.2226184745 0 -1.0897762134 2.387613586 -0.3594618319 0 -2.8993172242 0.0078151211 0.3779197952 0 -0.9353271962 -2.2595213882 -0.3341866591 0 4.5510867685 0.0456770684 -0.7551795121 0 3.2481799278 0.1640096847 -1.195299726 0 2.1522205446 0.0435407333 -0.2755915886 0 2.4493822446 -0.1963653396 1.1060313229 0 3.7613705674 -0.3096750179 1.5246714698 0 4.818183515 -0.1923595416 0.6053075321 0 5.3765925241 0.1365006132 -1.4648933921 0 3.0290888771 0.3472798134 -2.2506993369 0 1.619020857 -0.2750366466 1.8089069775 0 3.9782562511 -0.4910500593 2.5798806255 0 5.8514184977 -0.2850619509 0.948051245 0 0.8903847875 0.1482768883 -0.6969557638 0 -0.6311919123 0.1199654855 1.7881831326 0 -1.4106487257 0.5877896466 -1.9046034404 0 0.8320301327 0.3312454033 -1.7018944784 0 -2.3284098001 0.8408523917 -2.1147788457