Gaussian 16 GINC-C202-41 UVIQOSKI trans-6-t optimization ES64L-G16RevC.01 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 64 66 256 (5D, 7F) def2SVP 57 57 C1[X(C6H7Cl2MoNO4)] C1[X(C6H7Cl2MoNO4)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 316.9144999999999 0 3 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1Cl0O3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/2778509/uviqoski.gnAPEHWhXp/Gau-1870025.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/2778509/uviqoski.gnAPEHWhXp/" Mem=211Gb NProcShared=64 Chk=trans-6-t.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 trans-6-t optimization Add virtual bond connecting atoms H21 and Cl18 Dist= 4.18D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 15 15 18 19 19 2 3 16 19 5 9 10 6 11 7 15 8 12 9 13 14 16 17 21 20 21 1.6458 2.3202 2.0154 1.95 1.3899 1.3995 1.0926 1.4071 1.0897 1.4067 1.3969 1.3908 1.0895 1.399 1.0926 1.0924 1.3268 1.2719 2.2103 0.96 0.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 16 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 6 6 16 1 1 1 20 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 15 15 16 19 19 19 21 3 16 19 16 19 19 9 10 10 6 11 11 7 15 15 8 12 12 9 13 13 8 14 14 16 17 17 15 20 21 21 19 105.1612 106.1289 104.9789 85.226 92.3391 148.3286 120.6092 119.3025 120.0882 118.9436 121.7023 119.354 121.0861 118.6148 120.2991 118.794 119.7394 121.4667 120.7374 119.2046 120.058 119.8293 120.0829 120.0878 116.9841 122.1491 120.8402 130.5793 109.4712 109.4712 109.4712 114.9344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 19 2 2 3 3 16 16 9 9 10 10 5 5 10 10 4 4 11 11 5 5 15 15 5 5 7 7 6 6 12 12 7 7 13 13 6 17 1 20 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 19 19 16 16 16 19 19 19 19 19 19 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 16 16 21 21 15 15 15 20 21 20 21 20 21 6 11 6 11 8 14 8 14 7 15 7 15 8 12 8 12 16 17 16 17 9 13 9 13 4 14 4 14 1 1 18 18 78.2399 -177.3389 -90.6278 1.1094 -118.8906 -105.2636 134.7364 170.0399 50.0399 -0.082 179.9777 179.9437 0.0033 0.1379 -179.9081 -179.888 0.0661 -0.1084 179.7839 179.8334 -0.2744 0.2396 -179.7937 -179.6508 0.3159 179.8886 1.7495 -0.2183 -178.3574 -0.1827 179.8736 179.8512 -0.0925 -0.0025 -179.9565 179.9407 -0.0134 178.748 -3.087 29.7373 -90.2627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 274 A 256 A 463 274 1205.2114918557 21 1.00e+00 60 F Berny optimization. local minimum Step number 36 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00504 0.00761 0.00896 0.01599 0.01775 0.01802 0.01881 0.02052 0.02314 0.02404 0.02665 0.02721 0.02902 0.02945 0.05370 0.05933 0.07239 0.08371 0.09484 0.10429 0.10812 0.11064 0.11091 0.11992 0.12061 0.12113 0.13987 0.15213 0.17815 0.18674 0.18888 0.19123 0.21776 0.22438 0.26105 0.26884 0.31241 0.35912 0.36170 0.36394 0.36536 0.36924 0.37850 0.39076 0.41357 0.44788 0.45944 0.47111 0.47995 0.49752 0.52872 0.55362 0.57672 0.59438 0.82043 8.42089 -4.15042028e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.12663 4.42167 3.66745 4.11271 2.62800 2.64408 2.06531 2.65661 2.06001 2.65587 2.65370 2.63048 2.05857 2.64263 2.06531 2.06451 2.55590 2.33342 5.47798 1.83052 1.83035 1.91852 1.78470 1.69126 1.53332 1.43004 2.80032 2.10563 2.08209 2.09546 2.07943 2.12609 2.07766 2.10873 2.05968 2.11468 2.07613 2.09090 2.11613 2.10836 2.07960 2.09522 2.08806 2.09783 2.09730 2.00775 2.17544 2.09994 2.22503 2.13820 2.14647 1.92442 1.44600 1.27344 -3.09117 -2.07314 1.33691 -1.36099 -0.56968 3.01560 -1.60295 1.98234 0.00493 -3.13997 -3.13625 0.00203 -0.00380 3.13746 3.13737 -0.00455 -0.00072 -3.12831 -3.13910 0.01649 -0.00456 -3.13773 3.12259 -0.01058 -3.08436 0.04632 0.07129 -3.08122 0.00573 -3.13374 3.13877 -0.00070 -0.00163 3.14030 3.13782 -0.00344 2.80910 -0.32209 -0.46174 3.07602 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00006 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00006 -0.00016 0.00008 -0.00023 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00004 0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00006 -0.00002 -0.00001 0.00005 -0.00004 -0.00007 0.00001 0.00000 0.00011 -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 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00009 -0.00010 0.00003 0.00003 0.00018 0.00023 0.00007 0.00013 0.00006 0.00007 -0.00001 0.00024 0.00016 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00011 0.00005 0.00012 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 -0.00015 -0.00006 -0.00015 0.00001 -0.00009 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00042 0.00001 0.00000 0.00003 0.00001 -0.00007 0.00001 0.00005 0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00011 0.00008 -0.00014 0.00001 0.00013 0.00008 0.00011 0.00020 -0.00014 -0.00001 -0.00019 -0.00005 -0.00026 -0.00013 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00010 0.00012 0.00009 0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00006 -0.00008 -0.00003 0.00007 0.00001 -0.00008 0.00002 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00037 -0.00001 -0.00001 0.00008 -0.00003 -0.00015 0.00002 0.00006 0.00018 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00006 0.00017 -0.00024 0.00004 0.00016 0.00025 0.00034 0.00026 -0.00001 0.00005 -0.00011 -0.00006 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00021 0.00017 0.00020 0.00016 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00027 -0.00023 -0.00009 -0.00008 3.12664 4.42159 3.66746 4.11286 2.62800 2.64408 2.06531 2.65661 2.06001 2.65586 2.65371 2.63048 2.05857 2.64263 2.06531 2.06451 2.55590 2.33343 5.47761 1.83051 1.83034 1.91860 1.78467 1.69111 1.53334 1.43009 2.80051 2.10563 2.08209 2.09546 2.07943 2.12609 2.07766 2.10874 2.05968 2.11468 2.07613 2.09090 2.11613 2.10836 2.07960 2.09522 2.08806 2.09783 2.09730 2.00775 2.17543 2.09995 2.22509 2.13838 2.14623 1.92446 1.44616 1.27370 -3.09083 -2.07287 1.33690 -1.36094 -0.56980 3.01554 -1.60297 1.98237 0.00494 -3.13998 -3.13624 0.00204 -0.00381 3.13746 3.13736 -0.00456 -0.00073 -3.12833 -3.13909 0.01649 -0.00456 -3.13773 3.12260 -0.01057 -3.08414 0.04649 0.07149 -3.08106 0.00573 -3.13373 3.13877 -0.00069 -0.00163 3.14029 3.13781 -0.00345 2.80883 -0.32232 -0.46183 3.07594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000033 0.001034 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.075216e-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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 15 15 18 19 19 2 3 16 19 5 9 10 6 11 7 15 8 12 9 13 14 16 17 21 20 21 1.6545 2.3398 1.9407 2.1764 1.3907 1.3992 1.0929 1.4058 1.0901 1.4054 1.4043 1.392 1.0893 1.3984 1.0929 1.0925 1.3525 1.2348 2.8988 0.9687 0.9686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 2 3 3 16 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 6 6 16 1 1 1 20 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 15 15 16 19 19 19 21 3 16 19 16 19 19 9 10 10 6 11 11 7 15 15 8 12 12 9 13 13 8 14 14 16 17 17 15 20 21 21 19 109.923 102.2558 96.9022 87.853 81.935 160.4467 120.6437 119.2952 120.0611 119.1427 121.8162 119.0409 120.8216 118.0112 121.1623 118.9536 119.7995 121.245 120.8001 119.1526 120.0472 119.6371 120.1966 120.1663 115.0358 124.6437 120.3175 127.4847 122.5101 122.9834 110.2614 82.8495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 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 2 3 19 2 2 3 3 16 16 9 9 10 10 5 5 10 10 4 4 11 11 5 5 15 15 5 5 7 7 6 6 12 12 7 7 13 13 6 17 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 19 16 16 16 19 19 19 19 19 19 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 16 16 21 15 15 15 20 21 20 21 20 21 6 11 6 11 8 14 8 14 7 15 7 15 8 12 8 12 16 17 16 17 9 13 9 13 4 14 4 14 1 1 18 72.9629 -177.1112 -118.7821 76.5993 -77.979 -32.6403 172.7813 -91.8422 113.5795 0.2822 -179.9072 -179.6941 0.1166 -0.2179 179.7632 179.7582 -0.2607 -0.0412 -179.2391 -179.8571 0.945 -0.2613 -179.7786 178.9111 -0.6062 -176.7205 2.654 4.0845 -176.541 0.3281 -179.55 179.8382 -0.0399 -0.0932 179.9257 179.7838 -0.1973 160.9497 -18.4543 -26.4558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1Cl0O3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.645809 0.000000 2.320172 3.176360 0.000000 6.683076 7.253947 7.347937 0.000000 5.460018 6.018990 6.414175 1.389895 0.000000 4.290264 4.963338 5.028611 2.409264 1.407070 0.000000 4.688160 5.434996 4.740715 2.806039 2.450006 1.406683 0.000000 6.076428 6.783754 5.961708 2.421467 2.803133 2.407869 1.390823 0.000000 6.951624 7.591444 7.163534 1.399487 2.423062 2.783566 2.424981 1.398993 0.000000 7.600966 8.116789 8.398525 1.092646 2.147607 3.399964 3.898682 3.412884 2.164639 0.000000 5.566737 6.028370 6.872501 2.170511 1.089709 2.161150 3.428935 3.892591 3.420533 2.497441 0.000000 4.153675 4.962552 3.793634 3.895415 3.431522 2.164798 1.089526 2.168749 3.420210 4.988055 4.318035 0.000000 6.631557 7.356674 6.135518 3.412696 3.895710 3.398265 2.147328 1.092578 2.163815 4.316941 4.985159 2.492779 0.000000 8.018660 8.649508 8.109338 2.164372 3.410815 3.875959 3.412420 2.163980 1.092393 2.494832 4.323764 4.322197 2.493885 0.000000 3.049822 3.740695 4.269413 3.677120 2.411149 1.396852 2.431587 3.689965 4.180300 4.555776 2.624831 2.664603 4.574383 5.272682 0.000000 2.015435 2.934893 2.943948 4.731622 3.603927 2.322396 2.708769 4.098917 4.936571 5.702617 3.943733 2.374369 4.749816 6.004143 1.326813 0.000000 3.319741 3.792650 5.067556 4.140936 2.752323 2.336618 3.605083 4.743804 4.965830 4.799982 2.424874 3.934386 5.708814 6.035683 1.271913 2.260192 0.000000 2.731103 3.439575 4.899822 7.100213 5.743810 5.089372 6.024639 7.326351 7.800087 7.758946 5.377181 5.901011 8.125163 8.876140 3.763837 3.625565 3.134356 0.000000 1.950000 2.858351 3.091117 8.370632 7.127295 6.019014 6.406982 7.773688 8.660940 9.254955 7.135135 5.815493 8.274941 9.719179 4.762445 3.814981 4.817301 2.756126 0.000000 2.443788 2.781106 3.590260 9.028977 7.753027 6.669430 7.097573 8.479657 9.357355 9.896419 7.703435 6.502960 8.988636 10.425801 5.365115 4.439384 5.315038 3.121736 0.960000 0.000000 2.443788 3.464461 3.839123 8.354915 7.087252 6.095099 6.614610 7.962313 8.746935 9.178268 6.998611 6.136843 8.533478 9.807382 4.824704 4.073229 4.717511 2.210321 0.960000 1.567673 0.000000 C6H7Cl2MoNO4(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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1Cl0O3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7692434 0.2312934 0.1893635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.654541 0.000000 2.339848 3.294053 0.000000 6.561869 7.170456 7.415546 0.000000 5.343839 5.878248 6.473127 1.390678 0.000000 4.180660 4.857467 5.092787 2.411320 1.405818 0.000000 4.585873 5.441413 4.821103 2.803161 2.444621 1.405423 0.000000 5.968509 6.820511 6.044740 2.418358 2.799608 2.409767 1.391989 0.000000 6.835012 7.584589 7.242265 1.399189 2.423897 2.788565 2.426249 1.398419 0.000000 7.476524 8.011353 8.463004 1.092913 2.148450 3.401344 3.896066 3.410502 2.164302 0.000000 5.452468 5.813120 6.918821 2.172735 1.090111 2.156970 3.422721 3.889428 3.422276 2.500297 0.000000 4.073099 5.021303 3.882775 3.892417 3.427376 2.164163 1.089349 2.167345 3.419513 4.985316 4.312941 0.000000 6.529739 7.445248 6.220800 3.410535 3.892514 3.399347 2.148089 1.092916 2.163463 4.315818 4.982306 2.489541 0.000000 7.900106 8.663439 8.189757 2.165398 3.412476 3.881056 3.414226 2.164382 1.092492 2.496148 4.326842 4.321499 2.494648 0.000000 2.964879 3.528821 4.335140 3.680428 2.408865 1.404280 2.447398 3.705074 4.192381 4.555127 2.610363 2.685742 4.590564 5.284824 0.000000 1.940729 2.804849 2.983467 4.736690 3.610013 2.325696 2.705384 4.096814 4.939919 5.708523 3.949811 2.367973 4.743448 6.006850 1.352527 0.000000 3.218600 3.410211 5.069501 4.164630 2.776102 2.338411 3.598037 4.746027 4.982032 4.828780 2.455793 3.919153 5.706192 6.053440 1.234791 2.245023 0.000000 2.327428 3.331933 4.324938 6.504431 5.262923 4.510003 5.262052 6.506272 7.052830 7.227888 5.095990 5.110175 7.233195 8.093738 3.393583 3.149748 3.176195 0.000000 2.176354 2.887818 2.963535 8.578149 7.373094 6.244067 6.555677 7.896220 8.817307 9.474144 7.420586 5.930807 8.350721 9.857469 5.061234 4.057489 5.163257 2.939783 0.000000 2.817959 3.336011 2.908253 9.282078 8.110759 6.911265 7.090573 8.416800 9.426926 10.217131 8.220759 6.358077 8.779524 10.450272 5.768131 4.648214 5.955114 3.899316 0.968669 0.000000 2.823085 3.350610 3.924833 9.033748 7.788110 6.767387 7.212493 8.550061 9.381124 9.868193 7.720450 6.677580 9.068314 10.430004 5.537345 4.695459 5.456246 2.898823 0.968579 1.589431 0.000000 C6H7Cl2MoNO4(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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8564156 0.2321147 0.2025622 2.0220 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=1152723346. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 3.76D-14 1.52D-09 XBig12= 5.10D-01 3.73D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.76D-14 1.52D-09 XBig12= 5.33D-01 1.91D-01. 60 vectors produced by pass 2 Test12= 3.76D-14 1.52D-09 XBig12= 4.13D-02 3.67D-02. 60 vectors produced by pass 3 Test12= 3.76D-14 1.52D-09 XBig12= 1.39D-03 6.89D-03. 60 vectors produced by pass 4 Test12= 3.76D-14 1.52D-09 XBig12= 2.78D-05 9.08D-04. 60 vectors produced by pass 5 Test12= 3.76D-14 1.52D-09 XBig12= 2.87D-07 6.31D-05. 59 vectors produced by pass 6 Test12= 3.76D-14 1.52D-09 XBig12= 1.51D-09 3.80D-06. 37 vectors produced by pass 7 Test12= 3.76D-14 1.52D-09 XBig12= 7.69D-12 2.65D-07. 6 vectors produced by pass 8 Test12= 3.76D-14 1.52D-09 XBig12= 3.51D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 462 with 66 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 42 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 8 17 8 1 1 -0.090496610 0.028593773 0.012058624 0.003912353 -0.002558336 0.002927386 0.003086474 0.003269176 -0.000600868 0.000064058 -0.001087931 0.000048386 0.000562248 -0.000651539 0.000080690 -0.001433964 -0.006169197 -0.002978219 -0.001121968 0.001625941 -0.000274757 -0.001012976 -0.000061903 0.000050311 -0.000310971 -0.000343829 -0.000097523 -0.000121634 0.000077542 -0.000023720 0.000705319 -0.000285939 -0.000052118 -0.000059658 0.000027484 -0.000016360 -0.000235789 -0.000218434 0.000044454 -0.000098233 -0.000083954 -0.000003691 0.007231799 0.049438534 0.007274704 0.019396988 -0.004600901 0.001921178 -0.005869399 -0.038626223 -0.002281702 -0.004688221 -0.029449165 0.006950506 0.051304554 -0.031597482 -0.015730223 0.018266309 0.003943155 0.002116758 0.000919323 0.028759229 -0.011413816 0.090496610 0.017759463 2.0201 2.0191 2.0195 2.0218 2.0209 2.0208 2.0205 2.0208 2.0207 2.0206 2.0205 2.0202 2.0203 2.0205 2.0205 2.0205 2.0206 2.0204 2.0201 2.0197 2.0201 2.0200 2.0199 2.0199 2.0200 2.0200 2.0200 2.0200 2.0200 2.0200 2.0199 2.0200 2.0200 2.0200 9 -1576.22534027 2.0200 PT42676.100S Sat May 6 17:13:10 2023 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1576.2253403 2.019954 0. 2.000243 8.334E-9 4.913E-5 C01[X(C6H7Cl2Mo1N1O4)] -1.6903743 0.303734 -1.0581415 0.000018392 0.000021109 -0.000005301 0.000014306 -0.000095932 0.000023019 -0.000009906 0.000006843 -0.000124657 0.000001067 0.000009142 0.000048767 0.000003115 -0.000005274 0.000066046 0.000003244 -0.000013974 0.000015174 -0.000002875 0.000001615 -0.000050395 -0.000003459 0.000017196 -0.000068528 -0.000003017 0.000020560 -0.000018944 0.000002119 0.000011642 0.000087563 0.000006057 -0.000015365 0.000119068 -0.000003373 -0.000000383 -0.000089517 -0.000007263 0.000026074 -0.000121174 -0.000004661 0.000032136 -0.000032774 0.000006177 -0.000012976 0.000039738 0.000001401 -0.000012172 -0.000016223 0.000007235 -0.000053599 0.000091442 0.000021182 0.000012896 0.000099197 -0.000018515 -0.000024030 -0.000142130 0.000004217 0.000017356 -0.000027718 -0.000035443 0.000057135 0.000107348 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C202-41 UVIQOSKI trans-6-t frequency and population ES64L-G16RevC.01 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C6H7Cl2MoNO4)] 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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=trans-6-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 trans-6-t frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-6-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 R21 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 15 15 18 19 19 2 3 16 19 5 9 10 6 11 7 15 8 12 9 13 14 16 17 21 20 21 1.6545 2.3398 1.9407 2.1764 1.3907 1.3992 1.0929 1.4058 1.0901 1.4054 1.4043 1.392 1.0893 1.3984 1.0929 1.0925 1.3525 1.2348 2.8988 0.9687 0.9686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 16 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 6 6 16 1 1 1 20 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 15 15 16 19 19 19 21 3 16 19 16 19 19 9 10 10 6 11 11 7 15 15 8 12 12 9 13 13 8 14 14 16 17 17 15 20 21 21 19 109.923 102.2558 96.9022 87.853 81.935 160.4467 120.6437 119.2952 120.0611 119.1427 121.8162 119.0409 120.8216 118.0112 121.1623 118.9536 119.7995 121.245 120.8001 119.1526 120.0472 119.6371 120.1966 120.1663 115.0358 124.6437 120.3175 127.4847 122.5101 122.9834 110.2614 82.8495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 19 2 2 3 3 16 16 9 9 10 10 5 5 10 10 4 4 11 11 5 5 15 15 5 5 7 7 6 6 12 12 7 7 13 13 6 17 1 20 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 19 19 16 16 16 19 19 19 19 19 19 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 16 16 21 21 15 15 15 20 21 20 21 20 21 6 11 6 11 8 14 8 14 7 15 7 15 8 12 8 12 16 17 16 17 9 13 9 13 4 14 4 14 1 1 18 18 72.9629 -177.1112 -118.7821 76.5993 -77.979 -32.6403 172.7813 -91.8422 113.5795 0.2822 -179.9072 -179.6941 0.1166 -0.2179 179.7632 179.7582 -0.2607 -0.0412 -179.2391 -179.8571 0.945 -0.2613 -179.7786 178.9111 -0.6062 -176.7205 2.654 4.0845 -176.541 0.3281 -179.55 179.8382 -0.0399 -0.0932 179.9257 179.7838 -0.1973 160.9497 -18.4543 -26.4558 176.2429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00103 0.00434 0.00774 0.00863 0.01281 0.01570 0.01777 0.01798 0.01954 0.02290 0.02401 0.02479 0.02709 0.02897 0.02944 0.04389 0.05878 0.06429 0.08295 0.09274 0.10510 0.10855 0.11091 0.11957 0.12134 0.12235 0.12566 0.13747 0.14802 0.16618 0.18393 0.18845 0.19163 0.21638 0.22474 0.26902 0.28135 0.30460 0.34955 0.35914 0.36143 0.36327 0.36476 0.37046 0.37689 0.41042 0.44598 0.46338 0.47459 0.49474 0.51881 0.52667 0.52963 0.56123 0.69060 4.32838 Angle between quadratic step and forces= 78.34 degrees. 1 2 3 0.01074088 0.00056158 0.00000071 0.00053662 0.00033717 0.00033717 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.12663 4.42167 3.66745 4.11271 2.62800 2.64408 2.06531 2.65661 2.06001 2.65587 2.65370 2.63048 2.05857 2.64263 2.06531 2.06451 2.55590 2.33342 5.47798 1.83052 1.83035 1.91852 1.78470 1.69126 1.53332 1.43004 2.80032 2.10563 2.08209 2.09546 2.07943 2.12609 2.07766 2.10873 2.05968 2.11468 2.07613 2.09090 2.11613 2.10836 2.07960 2.09522 2.08806 2.09783 2.09730 2.00775 2.17544 2.09994 2.22503 2.13820 2.14647 1.92442 1.44600 1.27344 -3.09117 -2.07314 1.33691 -1.36099 -0.56968 3.01560 -1.60295 1.98234 0.00493 -3.13997 -3.13625 0.00203 -0.00380 3.13746 3.13737 -0.00455 -0.00072 -3.12831 -3.13910 0.01649 -0.00456 -3.13773 3.12259 -0.01058 -3.08436 0.04632 0.07129 -3.08122 0.00573 -3.13374 3.13877 -0.00070 -0.00163 3.14030 3.13782 -0.00344 2.80910 -0.32209 -0.46174 3.07602 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00006 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00006 -0.00016 0.00008 -0.00023 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 -0.00140 0.00079 0.00677 0.00002 -0.00001 -0.00000 -0.00005 0.00000 -0.00003 0.00018 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00048 -0.00004 0.00371 0.00041 0.00038 -0.00064 0.00085 -0.00281 0.00037 0.00175 0.00221 -0.00002 0.00002 -0.00000 -0.00004 -0.00000 0.00004 0.00007 0.00005 -0.00011 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00006 -0.00010 0.00004 -0.00044 -0.01335 -0.01997 -0.00571 -0.00221 0.00245 0.00191 0.00530 -0.05992 0.05273 -0.05971 0.05293 -0.06283 0.04981 0.00014 -0.00017 0.00028 -0.00003 -0.00000 0.00008 -0.00014 -0.00006 -0.00016 -0.00053 0.00014 -0.00022 0.00004 -0.00007 0.00042 0.00031 0.00241 0.00118 0.00205 0.00081 0.00010 -0.00001 0.00021 0.00010 -0.00012 -0.00021 -0.00001 -0.00009 -0.00541 -0.00423 -0.03880 0.06301 0.00048 -0.00140 0.00079 0.00677 0.00002 -0.00001 -0.00000 -0.00005 0.00000 -0.00003 0.00018 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00048 -0.00004 0.00371 0.00041 0.00038 -0.00064 0.00085 -0.00281 0.00037 0.00175 0.00221 -0.00002 0.00002 -0.00000 -0.00004 -0.00000 0.00004 0.00007 0.00005 -0.00011 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00006 -0.00010 0.00004 -0.00044 -0.01514 -0.02174 -0.00770 -0.00221 0.00245 0.00191 0.00530 -0.05967 0.05248 -0.05946 0.05269 -0.06259 0.04957 0.00014 -0.00017 0.00028 -0.00003 -0.00000 0.00008 -0.00014 -0.00006 -0.00016 -0.00053 0.00014 -0.00022 0.00004 -0.00007 0.00042 0.00031 0.00241 0.00118 0.00205 0.00081 0.00010 -0.00001 0.00021 0.00010 -0.00012 -0.00021 -0.00001 -0.00009 -0.00541 -0.00423 -0.03872 0.06293 3.12711 4.42027 3.66823 4.11948 2.62802 2.64407 2.06530 2.65656 2.06001 2.65583 2.65389 2.63047 2.05857 2.64263 2.06531 2.06451 2.55543 2.33338 5.48170 1.83093 1.83073 1.91788 1.78555 1.68845 1.53369 1.43178 2.80253 2.10561 2.08212 2.09546 2.07940 2.12609 2.07769 2.10880 2.05973 2.11457 2.07612 2.09091 2.11613 2.10833 2.07962 2.09524 2.08810 2.09781 2.09727 2.00781 2.17534 2.09997 2.22458 2.12306 2.12473 1.91672 1.44379 1.27589 -3.08927 -2.06784 1.27724 -1.30851 -0.62915 3.06829 -1.66553 2.03190 0.00507 -3.14014 -3.13597 0.00200 -0.00381 3.13754 3.13723 -0.00461 -0.00088 -3.12884 -3.13896 0.01627 -0.00452 -3.13780 3.12300 -0.01027 -3.08194 0.04750 0.07333 -3.08041 0.00583 -3.13375 3.13898 -0.00059 -0.00175 3.14009 3.13781 -0.00354 2.80369 -0.32632 -0.50046 3.13895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000033 0.046827 0.010952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.096257e-06 def2SVP (5D, 7F) 274 A 256 A 256 463 274 66 64 1223.1106493296 21 21 21 1.00e+00 60 F 0.000000 1.654541 0.000000 2.339848 3.294053 0.000000 6.561869 7.170456 7.415546 0.000000 5.343839 5.878248 6.473127 1.390678 0.000000 4.180660 4.857467 5.092787 2.411320 1.405818 0.000000 4.585873 5.441413 4.821103 2.803161 2.444621 1.405423 0.000000 5.968509 6.820511 6.044740 2.418358 2.799608 2.409767 1.391989 0.000000 6.835012 7.584589 7.242265 1.399189 2.423897 2.788565 2.426249 1.398419 0.000000 7.476524 8.011353 8.463004 1.092913 2.148450 3.401344 3.896066 3.410502 2.164302 0.000000 5.452468 5.813120 6.918821 2.172735 1.090111 2.156970 3.422721 3.889428 3.422276 2.500297 0.000000 4.073099 5.021303 3.882775 3.892417 3.427376 2.164163 1.089349 2.167345 3.419513 4.985316 4.312941 0.000000 6.529739 7.445248 6.220800 3.410535 3.892514 3.399347 2.148089 1.092916 2.163463 4.315818 4.982306 2.489541 0.000000 7.900106 8.663439 8.189757 2.165398 3.412476 3.881056 3.414226 2.164382 1.092492 2.496148 4.326842 4.321499 2.494648 0.000000 2.964879 3.528821 4.335140 3.680428 2.408865 1.404280 2.447398 3.705074 4.192381 4.555127 2.610363 2.685742 4.590564 5.284824 0.000000 1.940729 2.804849 2.983467 4.736690 3.610013 2.325696 2.705384 4.096814 4.939919 5.708523 3.949811 2.367973 4.743448 6.006850 1.352527 0.000000 3.218600 3.410211 5.069501 4.164630 2.776102 2.338411 3.598037 4.746027 4.982032 4.828780 2.455793 3.919153 5.706192 6.053440 1.234791 2.245023 0.000000 2.327428 3.331933 4.324938 6.504431 5.262923 4.510003 5.262052 6.506272 7.052830 7.227888 5.095990 5.110175 7.233195 8.093738 3.393583 3.149748 3.176195 0.000000 2.176354 2.887818 2.963535 8.578149 7.373094 6.244067 6.555677 7.896220 8.817307 9.474144 7.420586 5.930807 8.350721 9.857469 5.061234 4.057489 5.163257 2.939783 0.000000 2.817959 3.336011 2.908253 9.282078 8.110759 6.911265 7.090573 8.416800 9.426926 10.217131 8.220759 6.358077 8.779524 10.450272 5.768131 4.648214 5.955114 3.899316 0.968669 0.000000 2.823085 3.350610 3.924833 9.033748 7.788110 6.767387 7.212493 8.550061 9.381124 9.868193 7.720450 6.677580 9.068314 10.430004 5.537345 4.695459 5.456246 2.898823 0.968579 1.589431 0.000000 C6H7Cl2MoNO4(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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8564156 0.2321147 0.2025622 1 -1576.22534027 2.0200 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=1152723346. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.76D-14 1.52D-09 XBig12= 9.69D+02 2.25D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.76D-14 1.52D-09 XBig12= 1.94D+02 2.92D+00. 63 vectors produced by pass 2 Test12= 3.76D-14 1.52D-09 XBig12= 1.49D+01 7.50D-01. 63 vectors produced by pass 3 Test12= 3.76D-14 1.52D-09 XBig12= 3.42D-01 1.17D-01. 63 vectors produced by pass 4 Test12= 3.76D-14 1.52D-09 XBig12= 5.14D-03 9.61D-03. 63 vectors produced by pass 5 Test12= 3.76D-14 1.52D-09 XBig12= 4.48D-05 8.12D-04. 60 vectors produced by pass 6 Test12= 3.76D-14 1.52D-09 XBig12= 2.65D-07 5.90D-05. 32 vectors produced by pass 7 Test12= 3.76D-14 1.52D-09 XBig12= 1.36D-09 5.23D-06. 6 vectors produced by pass 8 Test12= 3.76D-14 1.52D-09 XBig12= 6.72D-12 2.65D-07. 3 vectors produced by pass 9 Test12= 3.76D-14 1.52D-09 XBig12= 3.22D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.87D-15 Solved reduced A of dimension 479 with 66 vectors. Isotropic polarizability for W= 0.000000 199.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3513.200S Sat May 6 17:14:14 2023 -8.3099 -0.0022 -0.0005 0.0018 6.7904 17.2778 35.9942 51.5028 75.0397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4864 50.6152 60.3069 94.3805 109.0328 120.6177 144.4147 147.5718 154.5205 164.9220 196.0752 209.3496 231.8410 282.1208 319.4371 323.9161 339.6573 370.1598 391.5514 399.6596 422.9309 462.8338 515.3067 620.6720 635.5860 648.3845 694.9470 704.6816 770.8652 783.2055 845.1671 929.4657 991.6087 999.7632 1011.3863 1019.3949 1043.2325 1053.2288 1097.5457 1161.2983 1164.1743 1241.7041 1319.8731 1396.1102 1484.8820 1501.6723 1560.9634 1563.2896 1646.5190 1648.6129 3196.0003 3204.3806 3216.6759 3240.0469 3247.0603 3782.0744 3887.4132 9.0269 4.3496 7.9777 7.3371 11.9408 1.5067 6.1221 6.6577 4.5653 8.6145 7.2688 6.9958 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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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=trans-6-t.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 trans-6-t wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-6-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 274 A 256 A 256 463 274 66 64 1223.1106493296 21 21 21 1.00e+00 60 F 0.000000 1.654541 0.000000 2.339848 3.294053 0.000000 6.561869 7.170456 7.415546 0.000000 5.343839 5.878248 6.473127 1.390678 0.000000 4.180660 4.857467 5.092787 2.411320 1.405818 0.000000 4.585873 5.441413 4.821103 2.803161 2.444621 1.405423 0.000000 5.968509 6.820511 6.044740 2.418358 2.799608 2.409767 1.391989 0.000000 6.835012 7.584589 7.242265 1.399189 2.423897 2.788565 2.426249 1.398419 0.000000 7.476524 8.011353 8.463004 1.092913 2.148450 3.401344 3.896066 3.410502 2.164302 0.000000 5.452468 5.813120 6.918821 2.172735 1.090111 2.156970 3.422721 3.889428 3.422276 2.500297 0.000000 4.073099 5.021303 3.882775 3.892417 3.427376 2.164163 1.089349 2.167345 3.419513 4.985316 4.312941 0.000000 6.529739 7.445248 6.220800 3.410535 3.892514 3.399347 2.148089 1.092916 2.163463 4.315818 4.982306 2.489541 0.000000 7.900106 8.663439 8.189757 2.165398 3.412476 3.881056 3.414226 2.164382 1.092492 2.496148 4.326842 4.321499 2.494648 0.000000 2.964879 3.528821 4.335140 3.680428 2.408865 1.404280 2.447398 3.705074 4.192381 4.555127 2.610363 2.685742 4.590564 5.284824 0.000000 1.940729 2.804849 2.983467 4.736690 3.610013 2.325696 2.705384 4.096814 4.939919 5.708523 3.949811 2.367973 4.743448 6.006850 1.352527 0.000000 3.218600 3.410211 5.069501 4.164630 2.776102 2.338411 3.598037 4.746027 4.982032 4.828780 2.455793 3.919153 5.706192 6.053440 1.234791 2.245023 0.000000 2.327428 3.331933 4.324938 6.504431 5.262923 4.510003 5.262052 6.506272 7.052830 7.227888 5.095990 5.110175 7.233195 8.093738 3.393583 3.149748 3.176195 0.000000 2.176354 2.887818 2.963535 8.578149 7.373094 6.244067 6.555677 7.896220 8.817307 9.474144 7.420586 5.930807 8.350721 9.857469 5.061234 4.057489 5.163257 2.939783 0.000000 2.817959 3.336011 2.908253 9.282078 8.110759 6.911265 7.090573 8.416800 9.426926 10.217131 8.220759 6.358077 8.779524 10.450272 5.768131 4.648214 5.955114 3.899316 0.968669 0.000000 2.823085 3.350610 3.924833 9.033748 7.788110 6.767387 7.212493 8.550061 9.381124 9.868193 7.720450 6.677580 9.068314 10.430004 5.537345 4.695459 5.456246 2.898823 0.968579 1.589431 0.000000 C6H7Cl2MoNO4(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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8564156 0.2321147 0.2025622 1 -1576.22534027 2.0200 PT2872.900S Sat May 6 17:15:06 2023 GINC-C202-41 UVIQOSKI 2023-05-06T00:00:00.000 0 trans-6-t wfn stability 0 3 Version=ES64L-G16RevC.01 HF=-1576.2253403 S2=2.019954 S2-1=0. S2A=2.000243 RMSD=8.300e-09 PG=C01 [X(C6H7Cl2Mo1N1O4)] 0 1.4809895442 0.2863807809 0.1470555456 0 1.8771762743 0.8808970589 1.639399846 0 1.8469429851 -2.0238729817 0.0862792097 0 -5.0640105477 0.6548451375 -0.1450514591 0 -3.7915668274 1.1554484268 0.1084626071 0 -2.6996088441 0.2703256472 0.1310150967 0 -2.8820727791 -1.1043067391 -0.0976933339 0 -4.1663270444 -1.5819977489 -0.3429193736 0 -5.2609368802 -0.712113416 -0.3694931258 0 -5.913999142 1.3414629626 -0.1681527902 0 -3.6165202208 2.2164359701 0.2873664443 0 -2.0246309178 -1.7757628157 -0.0727742099 0 -4.3129546239 -2.6514605825 -0.5138414679 0 -6.2642795327 -1.0980548767 -0.5641489805 0 -1.4278238265 0.7988060797 0.4053765373 0 -0.4122367582 -0.0923272039 0.3437910108 0 -1.2029035791 1.9825084087 0.6755034644 0 1.1750289701 1.9704046005 -1.4300859308 0 3.4902416775 0.3173954371 -0.6886846716 0 4.1584353806 -0.3464723211 -0.4625969628 0 3.9160337021 1.1266039554 -1.0081035557 Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C6H7Cl2MoNO4)] 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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=trans-6-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 trans-6-t NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-6-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 274 A 256 A 256 463 274 66 64 1223.1106493296 21 21 21 1.00e+00 60 F 0.000000 1.654541 0.000000 2.339848 3.294053 0.000000 6.561869 7.170456 7.415546 0.000000 5.343839 5.878248 6.473127 1.390678 0.000000 4.180660 4.857467 5.092787 2.411320 1.405818 0.000000 4.585873 5.441413 4.821103 2.803161 2.444621 1.405423 0.000000 5.968509 6.820511 6.044740 2.418358 2.799608 2.409767 1.391989 0.000000 6.835012 7.584589 7.242265 1.399189 2.423897 2.788565 2.426249 1.398419 0.000000 7.476524 8.011353 8.463004 1.092913 2.148450 3.401344 3.896066 3.410502 2.164302 0.000000 5.452468 5.813120 6.918821 2.172735 1.090111 2.156970 3.422721 3.889428 3.422276 2.500297 0.000000 4.073099 5.021303 3.882775 3.892417 3.427376 2.164163 1.089349 2.167345 3.419513 4.985316 4.312941 0.000000 6.529739 7.445248 6.220800 3.410535 3.892514 3.399347 2.148089 1.092916 2.163463 4.315818 4.982306 2.489541 0.000000 7.900106 8.663439 8.189757 2.165398 3.412476 3.881056 3.414226 2.164382 1.092492 2.496148 4.326842 4.321499 2.494648 0.000000 2.964879 3.528821 4.335140 3.680428 2.408865 1.404280 2.447398 3.705074 4.192381 4.555127 2.610363 2.685742 4.590564 5.284824 0.000000 1.940729 2.804849 2.983467 4.736690 3.610013 2.325696 2.705384 4.096814 4.939919 5.708523 3.949811 2.367973 4.743448 6.006850 1.352527 0.000000 3.218600 3.410211 5.069501 4.164630 2.776102 2.338411 3.598037 4.746027 4.982032 4.828780 2.455793 3.919153 5.706192 6.053440 1.234791 2.245023 0.000000 2.327428 3.331933 4.324938 6.504431 5.262923 4.510003 5.262052 6.506272 7.052830 7.227888 5.095990 5.110175 7.233195 8.093738 3.393583 3.149748 3.176195 0.000000 2.176354 2.887818 2.963535 8.578149 7.373094 6.244067 6.555677 7.896220 8.817307 9.474144 7.420586 5.930807 8.350721 9.857469 5.061234 4.057489 5.163257 2.939783 0.000000 2.817959 3.336011 2.908253 9.282078 8.110759 6.911265 7.090573 8.416800 9.426926 10.217131 8.220759 6.358077 8.779524 10.450272 5.768131 4.648214 5.955114 3.899316 0.968669 0.000000 2.823085 3.350610 3.924833 9.033748 7.788110 6.767387 7.212493 8.550061 9.381124 9.868193 7.720450 6.677580 9.068314 10.430004 5.537345 4.695459 5.456246 2.898823 0.968579 1.589431 0.000000 C6H7Cl2MoNO4(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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8564156 0.2321147 0.2025622 3 -1576.22534027 2.0200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Mo O Cl C C C C C C H H H H H N O O Cl O H H 95 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 17 35 17 1 1 -0.00000 -0.00660 0.01089 -0.01889 0.02387 -0.03914 0.02453 -0.01901 0.02548 0.00093 -0.00209 -0.00191 0.00092 -0.00214 0.17022 0.06056 0.14561 0.01155 -0.01584 0.00093 0.00126 0.00061 1.99946 2.38750 -10.61746 13.41594 -22.00001 13.78903 -10.68346 14.32436 2.08222 -4.66449 -4.26768 2.05485 -4.79206 27.50022 -18.35564 -44.13479 2.53133 4.80178 2.08080 2.81991 0.00022 0.71346 0.85192 -3.78858 4.78714 -7.85015 4.92027 -3.81212 5.11129 0.74299 -1.66441 -1.52282 0.73322 -1.70993 9.81276 -6.54975 -15.74839 0.90324 1.71339 0.74248 1.00621 0.00020 0.66695 0.79638 -3.54160 4.47508 -7.33841 4.59952 -3.56362 4.77809 0.69455 -1.55591 -1.42355 0.68542 -1.59846 9.17309 -6.12278 -14.72178 0.84436 1.60170 0.69408 0.94062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.130885 0.134993 0.370024 0.032055 -0.052073 0.057178 -0.059103 0.035347 -0.063304 0.002716 0.002699 0.002814 0.004686 0.008425 -0.465971 -0.038457 -0.789833 0.505450 0.010008 0.012348 0.010484 0.095751 -0.137988 -0.175325 0.024245 -0.060234 0.028441 -0.057803 0.023214 -0.061565 -0.000201 0.002836 0.002602 -0.001870 -0.007906 -0.317340 0.053885 -0.613108 -0.242595 -0.002735 -0.006094 -0.006042 -0.226636 0.002995 -0.194699 -0.056300 0.112307 -0.085618 0.116907 -0.058561 0.124869 -0.002515 -0.005535 -0.005416 -0.002815 -0.000519 0.783311 -0.015428 1.402941 -0.262855 -0.007274 -0.006253 -0.004441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.005759 0.045749 0.271315 -0.000006 0.007589 0.006001 0.009669 -0.002501 0.010259 0.002387 -0.001908 -0.002781 0.000521 0.006297 0.018262 0.070609 0.074136 -0.118616 0.001591 -0.003843 0.004189 0.068431 0.121083 0.069654 -0.015135 0.030784 -0.021420 0.026050 -0.014394 0.028027 -0.001400 -0.000546 -0.000225 -0.001183 -0.002897 0.136998 0.029460 0.307965 0.030810 0.001470 0.005111 0.007015 0.053300 -0.002004 0.054991 -0.022521 0.041413 -0.034294 0.041569 -0.022019 0.051629 -0.001095 -0.002012 -0.001633 -0.000359 0.000924 0.464414 0.114479 0.751351 -0.051937 -0.000772 -0.001234 0.002384 PT689.100S Sat May 6 17:15:26 2023 -101.47583 -101.47354 -19.22785 -19.18382 -19.18159 -19.14789 -14.49597 -10.23129 -10.19086 -10.19002 -10.18803 -10.18784 -10.18666 -9.45222 -9.44979 -7.21387 -7.21151 -7.21005 -7.20959 -7.20748 -7.20729 -2.69447 -1.71020 -1.69155 -1.68763 -1.18719 -1.09250 -1.02492 -0.93400 -0.88032 -0.81093 -0.80479 -0.79818 -0.75573 -0.70573 -0.63128 -0.62396 -0.60439 -0.56602 -0.53800 -0.53488 -0.52101 -0.49765 -0.46297 -0.45196 -0.44336 -0.43559 -0.43411 -0.43272 -0.40654 -0.39872 -0.38988 -0.38230 -0.37461 -0.36251 -0.35671 -0.35197 -0.33784 -0.33183 -0.32539 -0.32133 -0.30151 -0.28484 -0.27377 -0.24951 -0.18702 -0.10351 -0.08726 -0.06165 -0.02186 -0.01835 -0.00257 0.00584 0.05685 0.07050 0.07888 0.07943 0.10935 0.11291 0.12273 0.13713 0.14318 0.15066 0.16537 0.17253 0.18962 0.22362 0.26756 0.27826 0.28308 0.29073 0.30328 0.31396 0.33093 0.33525 0.35367 0.35828 0.36212 0.38581 0.39995 0.40967 0.41259 0.41620 0.44443 0.44927 0.46677 0.48689 0.49930 0.53408 0.53579 0.54190 0.57561 0.58291 0.58840 0.59896 0.60776 0.63864 0.65471 0.65995 0.66811 0.67561 0.68390 0.69471 0.71722 0.72496 0.73312 0.73722 0.73933 0.76330 0.76514 0.77296 0.77477 0.78038 0.79393 0.80252 0.80991 0.81885 0.82102 0.83065 0.84052 0.87871 0.89790 0.91215 0.92531 0.92846 0.93917 0.97863 0.98483 1.01226 1.01851 1.02761 1.04210 1.06817 1.07051 1.08614 1.12842 1.14479 1.15198 1.16330 1.17508 1.20652 1.21413 1.22481 1.22765 1.24406 1.25010 1.25933 1.26683 1.28230 1.29039 1.29292 1.29934 1.31615 1.33682 1.36362 1.37214 1.40735 1.44814 1.49186 1.50636 1.52728 1.57146 1.58656 1.61212 1.65091 1.66053 1.67083 1.67749 1.72685 1.73092 1.73228 1.73930 1.74704 1.75746 1.76574 1.77189 1.78494 1.78967 1.85449 1.88390 1.91585 1.93199 1.95612 1.96551 1.97365 2.01674 2.08689 2.09771 2.12836 2.13338 2.14612 2.15142 2.18630 2.22428 2.26856 2.28372 2.28869 2.30545 2.33503 2.36208 2.45107 2.53481 2.57040 2.59787 2.60093 2.60391 2.61851 2.63452 2.64582 2.67898 2.69106 2.70098 2.71894 2.72869 2.76826 2.80044 2.81394 2.82352 2.86568 2.88128 2.90094 2.94333 3.01112 3.02200 3.02541 3.07654 3.14548 3.17200 3.27793 3.35247 3.45795 3.58257 3.69064 3.73439 3.80551 39.55347 -101.47540 -101.47313 -19.22807 -19.18351 -19.18214 -19.13634 -14.48595 -10.23306 -10.18913 -10.18908 -10.18868 -10.18802 -10.18461 -9.45180 -9.44941 -7.21385 -7.21147 -7.20939 -7.20838 -7.20709 -7.20598 -2.66444 -1.69548 -1.64578 -1.64454 -1.17147 -1.09253 -1.01482 -0.93378 -0.87747 -0.80509 -0.80140 -0.79530 -0.75396 -0.69642 -0.63044 -0.62169 -0.59898 -0.56364 -0.53232 -0.51313 -0.49672 -0.49254 -0.46082 -0.45109 -0.43848 -0.43380 -0.42837 -0.42724 -0.40155 -0.39465 -0.38252 -0.37485 -0.36932 -0.35622 -0.35380 -0.33541 -0.32539 -0.32332 -0.32106 -0.31923 -0.29162 -0.26995 -0.26748 -0.12765 -0.09513 -0.07666 -0.07328 -0.04732 -0.01770 -0.00791 0.00775 0.01881 0.05995 0.07162 0.07999 0.08077 0.11058 0.11475 0.12504 0.13850 0.15053 0.16052 0.16713 0.17489 0.19846 0.22876 0.27155 0.28063 0.28472 0.29550 0.31019 0.32359 0.34126 0.34751 0.36022 0.36433 0.36986 0.39260 0.40494 0.41219 0.41439 0.42087 0.44740 0.45272 0.46965 0.48893 0.50010 0.53719 0.53947 0.54606 0.57634 0.58559 0.59130 0.60156 0.61093 0.63964 0.65668 0.66098 0.66993 0.67670 0.68748 0.69761 0.71752 0.72873 0.73476 0.73867 0.74293 0.76611 0.76850 0.77715 0.77997 0.78596 0.79997 0.80366 0.81079 0.82155 0.82449 0.83342 0.85274 0.88118 0.90143 0.91657 0.92782 0.93322 0.95010 0.98267 0.99291 1.01661 1.02625 1.04196 1.04458 1.07593 1.07844 1.09063 1.13908 1.15113 1.15807 1.16674 1.17821 1.21276 1.22100 1.22840 1.23071 1.24740 1.25507 1.26772 1.27366 1.28589 1.29277 1.30142 1.31173 1.33349 1.36115 1.37529 1.39555 1.41795 1.45468 1.50190 1.51227 1.52906 1.57700 1.59475 1.62678 1.65675 1.66167 1.67269 1.68181 1.73269 1.73400 1.73549 1.74089 1.74968 1.76152 1.76910 1.77276 1.78601 1.79834 1.86871 1.88931 1.92031 1.93349 1.96148 1.96683 1.97504 2.01842 2.09609 2.10059 2.13016 2.13488 2.14676 2.15418 2.18712 2.23357 2.27115 2.28854 2.29169 2.30914 2.33707 2.36985 2.45810 2.54104 2.57822 2.59932 2.60507 2.61928 2.62337 2.64122 2.65992 2.68225 2.69794 2.71040 2.71975 2.73198 2.77301 2.80014 2.81691 2.82517 2.86809 2.88369 2.90085 2.95635 3.01346 3.02256 3.02628 3.07944 3.14654 3.20338 3.28059 3.35902 3.45796 3.58744 3.69611 3.73455 3.81375 39.56285 3-A. -0.1781 -0.1539 0.9719 -0.1255 0.9832 0.1326 0.976 0.0984 0.1944 -0.2476 0.1037 0.1439 8.649 -3.621 -5.028 3.086 -1.292 -1.794 2.885 -1.208 -1.677 1 Mo 95 -0.238 0.9502 0.201 -0.4521 -0.2916 0.843 0.8596 0.1098 0.499 -0.1499 -0.0613 0.2111 10.845 4.432 -15.277 3.87 1.582 -5.451 3.617 1.478 -5.096 2 O 17 -0.3417 0.9029 -0.2607 -0.2111 0.1966 0.9575 0.9158 0.3822 0.1234 -0.2939 -0.1988 0.4926 -15.38 -10.403 25.783 -5.488 -3.712 9.2 -5.13 -3.47 8.6 3 Cl 35 0.1504 0.2434 0.9582 -0.5016 0.854 -0.1383 0.8519 0.4598 -0.2505 -0.0644 0.0279 0.0365 -8.641 3.743 4.898 -3.084 1.336 1.748 -2.882 1.249 1.634 4 C 13 -0.046 0.9757 -0.2143 0.9837 0.0068 -0.1798 0.174 0.219 0.9601 -0.0697 -0.0576 0.1273 -9.351 -7.736 17.087 -3.337 -2.76 6.097 -3.119 -2.58 5.7 5 C 13 0.1229 0.2553 0.959 -0.392 0.9003 -0.1894 0.9117 0.3526 -0.2107 -0.0975 0.033 0.0644 -13.083 4.434 8.649 -4.668 1.582 3.086 -4.364 1.479 2.885 6 C 13 -0.5012 0.8568 -0.1211 0.8533 0.4661 -0.2339 0.1439 0.2206 0.9647 -0.0693 -0.061 0.1303 -9.304 -8.181 17.485 -3.32 -2.919 6.239 -3.104 -2.729 5.832 7 C 13 0.142 0.2404 0.9602 -0.1206 0.967 -0.2243 0.9825 0.084 -0.1663 -0.0662 0.0286 0.0376 -8.884 3.842 5.042 -3.17 1.371 1.799 -2.963 1.282 1.682 8 C 13 -0.325 0.9259 -0.1927 0.9349 0.2837 -0.2134 0.1429 0.2495 0.9578 -0.0759 -0.0666 0.1425 -10.187 -8.935 19.122 -3.635 -3.188 6.823 -3.398 -2.98 6.378 9 C 13 0.1209 0.2705 0.9551 -0.5281 0.8322 -0.1689 0.8405 0.484 -0.2434 -0.003 -0.0015 0.0045 -1.602 -0.797 2.399 -0.571 -0.284 0.856 -0.534 -0.266 0.8 10 H 1 0.112 0.241 0.964 0.7493 0.6167 -0.2412 -0.6527 0.7494 -0.1115 -0.0061 0.0013 0.0048 -3.256 0.696 2.56 -1.162 0.248 0.913 -1.086 0.232 0.854 11 H 1 0.0964 0.2204 0.9706 0.7051 0.6732 -0.2229 -0.7025 0.7059 -0.0905 -0.0058 2.0E-4 0.0056 -3.099 0.122 2.977 -1.106 0.044 1.062 -1.034 0.041 0.993 12 H 1 0.1315 0.2323 0.9637 -0.1166 0.969 -0.2177 0.9844 0.0838 -0.1545 -0.0031 -0.0019 0.0049 -1.634 -0.988 2.623 -0.583 -0.353 0.936 -0.545 -0.33 0.875 13 H 1 -0.3374 0.923 -0.1853 0.1372 0.243 0.9603 0.9313 0.2985 -0.2086 -0.0104 -7.0E-4 0.0111 -5.545 -0.373 5.918 -1.979 -0.133 2.112 -1.85 -0.124 1.974 14 H 1 0.6529 0.6885 -0.3157 0.7516 -0.6406 0.1574 0.0939 0.34 0.9357 -0.513 -0.4529 0.9658 -19.783 -17.466 37.249 -7.059 -6.232 13.291 -6.599 -5.826 12.425 15 N 14 0.364 -0.6393 0.6774 0.8659 -0.0357 -0.499 0.3432 0.7682 0.5405 -0.1076 -0.0583 0.166 7.788 4.222 -12.01 2.779 1.507 -4.286 2.598 1.408 -4.006 16 O 17 0.4847 0.8092 -0.3321 0.8655 -0.4985 0.0487 0.1262 0.3111 0.942 -0.8771 -0.8152 1.6923 63.465 58.988 -122.453 22.646 21.048 -43.694 21.17 19.676 -40.846 17 O 17 0.0731 0.6896 0.7205 0.1458 0.7073 -0.6918 0.9866 -0.1556 0.0488 -0.3094 -0.2162 0.5257 -16.195 -11.318 27.513 -5.779 -4.038 9.817 -5.402 -3.775 9.177 18 Cl 35 -0.0988 0.1884 0.9771 -0.0989 0.9752 -0.198 0.9902 0.1162 0.0777 -0.0076 -0.0027 0.0103 0.548 0.198 -0.746 0.195 0.071 -0.266 0.183 0.066 -0.249 19 O 17 -0.1837 0.2926 0.9384 0.2526 0.9367 -0.2426 0.95 -0.1925 0.246 -0.0076 -0.0068 0.0144 -4.076 -3.634 7.71 -1.454 -1.297 2.751 -1.359 -1.212 2.572 20 H 1 -4.2097 1.1101 -2.7084 5.1273 -64.0333 -115.1424 -116.1613 3.3440 5.3603 -0.0335 34.4124 -16.6967 -17.7156 3.3440 5.3603 -0.0335 -198.2889 -2.0168 5.6327 -18.1291 -9.4883 -35.7809 -41.9930 2.1963 -1.1874 -8.6592 -3677.8925 -1160.0640 -422.9149 0.3416 68.9506 22.9956 -5.9192 22.9055 5.7406 -931.9611 -944.4222 -267.1009 -19.6373 -8.9227 -4.4945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-41 UVIQOSKI 2023-05-06T00:00:00.000 0 trans-6-tNBO analysis 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1576.2253403 S2=2.019954 S2-1=0. S2A=2.000243 RMSD=1.961e-09 Dipole=1.6740943,-0.4863543,-1.0149628 Quadrupole=25.3406852,-12.1967972,-13.1438879,3.5275064,-4.3365248,-0.237149 PG=C01 [X(C6H7Cl2Mo1N1O4)] 0 1.4809895442 0.2863807809 0.1470555456 0 1.8771762743 0.8808970589 1.639399846 0 1.8469429851 -2.0238729817 0.0862792097 0 -5.0640105477 0.6548451375 -0.1450514591 0 -3.7915668274 1.1554484268 0.1084626071 0 -2.6996088441 0.2703256472 0.1310150967 0 -2.8820727791 -1.1043067391 -0.0976933339 0 -4.1663270444 -1.5819977489 -0.3429193736 0 -5.2609368802 -0.712113416 -0.3694931258 0 -5.913999142 1.3414629626 -0.1681527902 0 -3.6165202208 2.2164359701 0.2873664443 0 -2.0246309178 -1.7757628157 -0.0727742099 0 -4.3129546239 -2.6514605825 -0.5138414679 0 -6.2642795327 -1.0980548767 -0.5641489805 0 -1.4278238265 0.7988060797 0.4053765373 0 -0.4122367582 -0.0923272039 0.3437910108 0 -1.2029035791 1.9825084087 0.6755034644 0 1.1750289701 1.9704046005 -1.4300859308 0 3.4902416775 0.3173954371 -0.6886846716 0 4.1584353806 -0.3464723211 -0.4625969628 0 3.9160337021 1.1266039554 -1.0081035557 Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C6H7Cl2MoNO4)] 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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=trans-6-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 trans-6-t wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-6-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 274 A 256 A 256 463 274 66 64 1223.1106493296 21 21 21 1.00e+00 60 F 0.000000 1.654541 0.000000 2.339848 3.294053 0.000000 6.561869 7.170456 7.415546 0.000000 5.343839 5.878248 6.473127 1.390678 0.000000 4.180660 4.857467 5.092787 2.411320 1.405818 0.000000 4.585873 5.441413 4.821103 2.803161 2.444621 1.405423 0.000000 5.968509 6.820511 6.044740 2.418358 2.799608 2.409767 1.391989 0.000000 6.835012 7.584589 7.242265 1.399189 2.423897 2.788565 2.426249 1.398419 0.000000 7.476524 8.011353 8.463004 1.092913 2.148450 3.401344 3.896066 3.410502 2.164302 0.000000 5.452468 5.813120 6.918821 2.172735 1.090111 2.156970 3.422721 3.889428 3.422276 2.500297 0.000000 4.073099 5.021303 3.882775 3.892417 3.427376 2.164163 1.089349 2.167345 3.419513 4.985316 4.312941 0.000000 6.529739 7.445248 6.220800 3.410535 3.892514 3.399347 2.148089 1.092916 2.163463 4.315818 4.982306 2.489541 0.000000 7.900106 8.663439 8.189757 2.165398 3.412476 3.881056 3.414226 2.164382 1.092492 2.496148 4.326842 4.321499 2.494648 0.000000 2.964879 3.528821 4.335140 3.680428 2.408865 1.404280 2.447398 3.705074 4.192381 4.555127 2.610363 2.685742 4.590564 5.284824 0.000000 1.940729 2.804849 2.983467 4.736690 3.610013 2.325696 2.705384 4.096814 4.939919 5.708523 3.949811 2.367973 4.743448 6.006850 1.352527 0.000000 3.218600 3.410211 5.069501 4.164630 2.776102 2.338411 3.598037 4.746027 4.982032 4.828780 2.455793 3.919153 5.706192 6.053440 1.234791 2.245023 0.000000 2.327428 3.331933 4.324938 6.504431 5.262923 4.510003 5.262052 6.506272 7.052830 7.227888 5.095990 5.110175 7.233195 8.093738 3.393583 3.149748 3.176195 0.000000 2.176354 2.887818 2.963535 8.578149 7.373094 6.244067 6.555677 7.896220 8.817307 9.474144 7.420586 5.930807 8.350721 9.857469 5.061234 4.057489 5.163257 2.939783 0.000000 2.817959 3.336011 2.908253 9.282078 8.110759 6.911265 7.090573 8.416800 9.426926 10.217131 8.220759 6.358077 8.779524 10.450272 5.768131 4.648214 5.955114 3.899316 0.968669 0.000000 2.823085 3.350610 3.924833 9.033748 7.788110 6.767387 7.212493 8.550061 9.381124 9.868193 7.720450 6.677580 9.068314 10.430004 5.537345 4.695459 5.456246 2.898823 0.968579 1.589431 0.000000 C6H7Cl2MoNO4(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 0 316.9144999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16,17;3;18;1;19;2/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21MoO1ClC3C3C3C3C3C3HHHHHNOO1ClO3HH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s6;s1s15;s15;s1;s1;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8564156 0.2321147 0.2025622 1 -1576.22534027 2.0200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 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0.00775 0.01881 0.05995 0.07162 0.07999 0.08077 0.11058 0.11475 0.12504 0.13850 0.15053 0.16052 0.16713 0.17489 0.19846 0.22876 0.27155 0.28063 0.28472 0.29550 0.31019 0.32359 0.34126 0.34751 0.36022 0.36433 0.36986 0.39260 0.40494 0.41219 0.41439 0.42087 0.44740 0.45272 0.46965 0.48893 0.50010 0.53719 0.53947 0.54606 0.57634 0.58559 0.59130 0.60156 0.61093 0.63964 0.65668 0.66098 0.66993 0.67670 0.68748 0.69761 0.71752 0.72873 0.73476 0.73867 0.74293 0.76611 0.76850 0.77715 0.77997 0.78596 0.79997 0.80366 0.81079 0.82155 0.82449 0.83342 0.85274 0.88118 0.90143 0.91657 0.92782 0.93322 0.95010 0.98267 0.99291 1.01661 1.02625 1.04196 1.04458 1.07593 1.07844 1.09063 1.13908 1.15113 1.15807 1.16674 1.17821 1.21276 1.22100 1.22840 1.23071 1.24740 1.25507 1.26772 1.27366 1.28589 1.29277 1.30142 1.31173 1.33349 1.36115 1.37529 1.39555 1.41795 1.45468 1.50190 1.51227 1.52906 1.57700 1.59475 1.62678 1.65675 1.66167 1.67269 1.68181 1.73269 1.73400 1.73549 1.74089 1.74968 1.76152 1.76910 1.77276 1.78601 1.79834 1.86871 1.88931 1.92031 1.93349 1.96148 1.96683 1.97504 2.01842 2.09609 2.10059 2.13016 2.13488 2.14676 2.15418 2.18712 2.23357 2.27115 2.28854 2.29169 2.30914 2.33707 2.36985 2.45810 2.54104 2.57822 2.59932 2.60507 2.61928 2.62337 2.64122 2.65992 2.68225 2.69794 2.71040 2.71975 2.73198 2.77301 2.80014 2.81691 2.82517 2.86809 2.88369 2.90085 2.95635 3.01346 3.02256 3.02628 3.07944 3.14654 3.20338 3.28059 3.35902 3.45796 3.58744 3.69611 3.73455 3.81375 39.56285 3-A. -0.1781 -0.1539 0.9719 -0.1255 0.9832 0.1326 0.976 0.0984 0.1944 -0.2476 0.1037 0.1439 8.649 -3.621 -5.028 3.086 -1.292 -1.794 2.885 -1.208 -1.677 1 Mo 95 -0.238 0.9502 0.201 -0.4521 -0.2916 0.843 0.8596 0.1098 0.499 -0.1499 -0.0613 0.2111 10.845 4.432 -15.277 3.87 1.582 -5.451 3.617 1.478 -5.096 2 O 17 -0.3417 0.9029 -0.2607 -0.2111 0.1966 0.9575 0.9158 0.3822 0.1234 -0.2939 -0.1988 0.4926 -15.38 -10.403 25.783 -5.488 -3.712 9.2 -5.13 -3.47 8.6 3 Cl 35 0.1504 0.2434 0.9582 -0.5016 0.854 -0.1383 0.8519 0.4598 -0.2505 -0.0644 0.0279 0.0365 -8.641 3.743 4.898 -3.083 1.336 1.748 -2.882 1.249 1.634 4 C 13 -0.046 0.9757 -0.2143 0.9837 0.0068 -0.1798 0.174 0.219 0.9601 -0.0697 -0.0576 0.1273 -9.351 -7.736 17.087 -3.337 -2.76 6.097 -3.119 -2.58 5.7 5 C 13 0.1229 0.2553 0.959 -0.392 0.9003 -0.1894 0.9117 0.3526 -0.2107 -0.0975 0.033 0.0644 -13.083 4.434 8.649 -4.668 1.582 3.086 -4.364 1.479 2.885 6 C 13 -0.5012 0.8568 -0.1211 0.8533 0.4661 -0.2339 0.1439 0.2206 0.9647 -0.0693 -0.061 0.1303 -9.304 -8.181 17.485 -3.32 -2.919 6.239 -3.104 -2.729 5.832 7 C 13 0.142 0.2404 0.9602 -0.1206 0.967 -0.2243 0.9825 0.084 -0.1663 -0.0662 0.0286 0.0376 -8.884 3.842 5.042 -3.17 1.371 1.799 -2.963 1.282 1.682 8 C 13 -0.325 0.9259 -0.1927 0.9349 0.2837 -0.2134 0.1429 0.2495 0.9578 -0.0759 -0.0666 0.1425 -10.187 -8.935 19.122 -3.635 -3.188 6.823 -3.398 -2.98 6.378 9 C 13 0.1209 0.2705 0.9551 -0.5281 0.8322 -0.1689 0.8406 0.484 -0.2434 -0.003 -0.0015 0.0045 -1.602 -0.797 2.399 -0.571 -0.284 0.856 -0.534 -0.266 0.8 10 H 1 0.112 0.241 0.964 0.7493 0.6167 -0.2412 -0.6527 0.7494 -0.1115 -0.0061 0.0013 0.0048 -3.256 0.696 2.56 -1.162 0.248 0.913 -1.086 0.232 0.854 11 H 1 0.0964 0.2204 0.9706 0.7051 0.6732 -0.2229 -0.7025 0.7059 -0.0905 -0.0058 2.0E-4 0.0056 -3.099 0.122 2.977 -1.106 0.044 1.062 -1.034 0.041 0.993 12 H 1 0.1315 0.2323 0.9637 -0.1166 0.969 -0.2177 0.9844 0.0838 -0.1545 -0.0031 -0.0019 0.0049 -1.634 -0.988 2.623 -0.583 -0.353 0.936 -0.545 -0.33 0.875 13 H 1 -0.3374 0.923 -0.1853 0.1372 0.243 0.9603 0.9313 0.2985 -0.2086 -0.0104 -7.0E-4 0.0111 -5.545 -0.373 5.918 -1.979 -0.133 2.112 -1.85 -0.124 1.974 14 H 1 0.6529 0.6885 -0.3157 0.7516 -0.6406 0.1574 0.0939 0.34 0.9357 -0.513 -0.4529 0.9658 -19.783 -17.466 37.249 -7.059 -6.232 13.291 -6.599 -5.826 12.425 15 N 14 0.364 -0.6392 0.6774 0.8659 -0.0357 -0.499 0.3432 0.7682 0.5405 -0.1076 -0.0583 0.166 7.788 4.222 -12.01 2.779 1.507 -4.286 2.598 1.408 -4.006 16 O 17 0.4847 0.8092 -0.3321 0.8655 -0.4985 0.0487 0.1262 0.3111 0.942 -0.8771 -0.8152 1.6923 63.465 58.988 -122.453 22.646 21.048 -43.694 21.17 19.676 -40.846 17 O 17 0.0731 0.6896 0.7205 0.1458 0.7073 -0.6918 0.9866 -0.1556 0.0488 -0.3094 -0.2162 0.5257 -16.195 -11.318 27.513 -5.779 -4.038 9.817 -5.402 -3.775 9.177 18 Cl 35 -0.0988 0.1884 0.9771 -0.0989 0.9752 -0.198 0.9902 0.1162 0.0777 -0.0076 -0.0027 0.0103 0.548 0.198 -0.746 0.195 0.071 -0.266 0.183 0.066 -0.249 19 O 17 -0.1837 0.2926 0.9384 0.2526 0.9367 -0.2426 0.95 -0.1925 0.246 -0.0076 -0.0068 0.0144 -4.076 -3.634 7.71 -1.454 -1.297 2.751 -1.359 -1.212 2.572 20 H 1 -4.2097 1.1101 -2.7084 5.1273 -64.0333 -115.1424 -116.1613 3.3440 5.3603 -0.0335 34.4124 -16.6967 -17.7156 3.3440 5.3603 -0.0335 -198.2889 -2.0168 5.6327 -18.1292 -9.4883 -35.7809 -41.9930 2.1963 -1.1874 -8.6592 -3677.8926 -1160.0640 -422.9149 0.3416 68.9506 22.9956 -5.9192 22.9055 5.7406 -931.9611 -944.4222 -267.1009 -19.6373 -8.9227 -4.4945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-41 UVIQOSKI 2023-05-06T00:00:00.000 0 trans-6-t wfx 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1576.2253403 S2=2.019954 S2-1=0. S2A=2.000243 RMSD=1.588e-09 Dipole=1.6740929,-0.4863549,-1.0149647 Quadrupole=25.3406807,-12.1967915,-13.1438892,3.5275023,-4.3365327,-0.237153 PG=C01 [X(C6H7Cl2Mo1N1O4)] 0 1.4809895442 0.2863807809 0.1470555456 0 1.8771762743 0.8808970589 1.639399846 0 1.8469429851 -2.0238729817 0.0862792097 0 -5.0640105477 0.6548451375 -0.1450514591 0 -3.7915668274 1.1554484268 0.1084626071 0 -2.6996088441 0.2703256472 0.1310150967 0 -2.8820727791 -1.1043067391 -0.0976933339 0 -4.1663270444 -1.5819977489 -0.3429193736 0 -5.2609368802 -0.712113416 -0.3694931258 0 -5.913999142 1.3414629626 -0.1681527902 0 -3.6165202208 2.2164359701 0.2873664443 0 -2.0246309178 -1.7757628157 -0.0727742099 0 -4.3129546239 -2.6514605825 -0.5138414679 0 -6.2642795327 -1.0980548767 -0.5641489805 0 -1.4278238265 0.7988060797 0.4053765373 0 -0.4122367582 -0.0923272039 0.3437910108 0 -1.2029035791 1.9825084087 0.6755034644 0 1.1750289701 1.9704046005 -1.4300859308 0 3.4902416775 0.3173954371 -0.6886846716 0 4.1584353806 -0.3464723211 -0.4625969628 0 3.9160337021 1.1266039554 -1.0081035557