Gaussian 16 GINC-C201-43 UVIQOSKI cis-ts-89-s optimization ES64L-G16RevC.01 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 61 61 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FTS #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 1 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN1O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/390171/uviqoski.QkDl3rEUmD/Gau-2830779.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/390171/uviqoski.QkDl3rEUmD/" Mem=211Gb NProcShared=64 Chk=cis-ts-89-s.chk #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(Su 1/5=1,10=4,11=1,18=20,26=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=-7,116=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 1/5=1,10=4,11=1,18=20,26=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=-7,116=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 1/5=1,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-ts-89-s optimization Add virtual bond connecting atoms O20 and N19 Dist= 3.83D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9714 0.9714 2.3665 1.6465 2.176 2.3665 1.8737 1.3891 1.4011 1.093 1.4109 1.0909 1.4091 1.3915 1.3905 1.0921 1.3984 1.0927 1.0927 2.0281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 5 6 7 20 6 7 20 7 20 20 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 19 111.6931 80.3377 134.1286 93.0958 97.0434 111.6951 100.4887 80.3453 162.4679 93.0981 109.7164 116.1799 116.197 120.5656 119.5863 119.8481 119.493 120.72 119.7869 119.8394 125.1639 114.9967 120.0186 118.3919 121.5895 120.0785 119.8196 120.102 120.0049 119.9257 120.0694 114.3232 151.5972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 5 5 7 7 20 20 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 6 6 6 6 6 6 6 6 20 20 20 20 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 20 1 2 1 2 1 2 1 2 19 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 3 3.4068 134.771 114.3087 -114.3271 -134.7869 -3.4227 -65.6726 65.6916 112.7368 0.0012 179.9823 -112.7369 0.0006 179.999 -179.9987 -0.0004 -0.0002 -179.9998 179.9992 -0.0005 -0.0004 179.9973 -179.9988 -0.0011 -0.0003 179.9999 -179.9982 0.002 0.0091 -179.9932 0.0008 -179.9996 -179.9994 0.0002 -0.0005 179.9991 179.9999 -0.0004 -179.9879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 259 A 242 A 438 259 1017.7042533783 20 1.00e+00 60 F Berny optimization. saddle point Step number 82 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06121 0.00247 0.00402 0.00516 0.00955 0.01763 0.01814 0.02067 0.02287 0.02332 0.02402 0.02534 0.02863 0.02973 0.03112 0.03548 0.05924 0.07439 0.08431 0.08993 0.10608 0.10812 0.11302 0.11421 0.11904 0.12172 0.12200 0.12841 0.13585 0.16614 0.17840 0.18198 0.18860 0.20263 0.21157 0.23110 0.27547 0.31429 0.34669 0.36139 0.36199 0.36375 0.36606 0.37093 0.38274 0.42789 0.45359 0.47060 0.51458 0.51618 0.51926 0.56371 0.59491 1.19585 1.735184392e-10 -1.01176175e-08 Linear search 1 2 0.00017736 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 1.83452 1.83194 4.59705 3.17821 4.25997 4.42792 3.31204 2.61628 2.65281 2.06447 2.69394 2.06111 2.69064 2.54362 2.62243 2.06344 2.64494 2.06424 2.06595 3.59948 1.51002 1.27659 2.56973 1.97368 2.00300 1.72852 1.74080 1.31362 2.53792 1.70810 1.92867 2.00246 2.06989 2.09703 2.09488 2.09122 2.09214 2.11758 2.07347 2.07684 2.15889 2.04610 2.10209 2.05725 2.12365 2.08633 2.09986 2.09679 2.11085 2.08516 2.08716 1.91066 1.19141 0.41929 2.75205 1.77886 -2.17157 -2.87597 -0.54321 -1.43766 0.89510 -1.22572 -2.80268 0.40793 1.72405 0.01740 -3.12221 -3.13501 0.00857 -0.01714 3.12994 3.13525 -0.00086 0.01391 -3.07025 -3.12962 0.06941 -0.04667 3.11584 3.04118 -0.07949 -1.15310 2.04500 0.04736 -3.11611 -3.11596 0.00375 -0.01555 3.12055 -3.13531 0.00079 2.53475 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00005 -0.00001 0.00009 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00005 0.00005 -0.00003 -0.00004 0.00003 -0.00005 -0.00002 0.00008 -0.00001 0.00001 0.00001 -0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00000 0.00040 0.00017 0.00044 0.00021 0.00047 0.00024 0.00039 0.00015 0.00000 0.00004 0.00009 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00005 0.00006 0.00009 -0.00006 -0.00003 -0.00009 -0.00005 0.00010 0.00013 0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00012 -0.00000 0.00001 -0.00005 -0.00001 0.00009 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00005 0.00005 -0.00003 -0.00004 0.00003 -0.00005 -0.00002 0.00008 -0.00001 0.00001 0.00001 -0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00000 0.00040 0.00017 0.00044 0.00021 0.00047 0.00024 0.00039 0.00015 0.00000 0.00004 0.00009 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00005 0.00006 0.00009 -0.00006 -0.00003 -0.00009 -0.00005 0.00010 0.00013 0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00012 1.83452 1.83195 4.59700 3.17820 4.26006 4.42795 3.31202 2.61628 2.65281 2.06447 2.69395 2.06111 2.69065 2.54361 2.62244 2.06344 2.64494 2.06424 2.06595 3.59952 1.51001 1.27664 2.56978 1.97365 2.00296 1.72854 1.74075 1.31360 2.53801 1.70809 1.92868 2.00247 2.06966 2.09703 2.09488 2.09123 2.09214 2.11758 2.07347 2.07684 2.15890 2.04609 2.10208 2.05726 2.12365 2.08634 2.09986 2.09679 2.11085 2.08516 2.08716 1.91059 1.19141 0.41969 2.75222 1.77929 -2.17136 -2.87550 -0.54297 -1.43727 0.89526 -1.22571 -2.80264 0.40801 1.72407 0.01743 -3.12222 -3.13499 0.00855 -0.01717 3.12992 3.13523 -0.00087 0.01393 -3.07020 -3.12956 0.06950 -0.04673 3.11582 3.04110 -0.07954 -1.15299 2.04513 0.04742 -3.11608 -3.11594 0.00375 -0.01557 3.12053 -3.13529 0.00080 2.53463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000701 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.972018e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9708 0.9694 2.4327 1.6818 2.2543 2.3432 1.7527 1.3845 1.4038 1.0925 1.4256 1.0907 1.4238 1.346 1.3877 1.0919 1.3996 1.0923 1.0933 1.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 5 6 7 20 6 7 20 7 20 20 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 19 86.5178 73.1433 147.2348 113.0836 114.7632 99.0366 99.7404 75.2649 145.4123 97.867 110.5047 114.7323 118.5959 120.1511 120.0278 119.8182 119.8708 121.3282 118.801 118.9942 123.6953 117.2332 120.441 117.8717 121.6761 119.5379 120.3132 120.137 120.9429 119.4708 119.5855 109.4727 68.2629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 4 5 5 7 7 20 20 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 20 20 20 20 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 1 2 1 2 1 2 1 2 19 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 24.0235 157.6807 101.921 -124.4218 -164.7807 -31.1235 -82.3717 51.2855 -70.2284 -160.5819 23.3726 98.7805 0.9971 -178.8892 -179.6229 0.4908 -0.9819 179.3322 179.6368 -0.0491 0.797 -175.9122 -179.3138 3.977 -2.674 178.5246 174.247 -4.5544 -66.0675 117.1696 2.7135 -178.5399 -178.5315 0.2151 -0.8912 178.7943 -179.6401 0.0455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN1O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.588656 0.000000 2.746570 2.746773 0.000000 2.648543 3.733641 2.366524 0.000000 3.532544 3.532810 1.646452 3.345401 0.000000 0.971385 0.971380 2.175993 2.933730 2.885199 0.000000 3.733916 2.649136 2.366532 4.358873 3.345445 2.933966 0.000000 8.356921 8.357356 6.231210 6.499907 7.183349 8.086276 6.500665 0.000000 7.134555 7.134969 4.885839 5.321725 5.794635 6.817331 5.322393 1.389094 0.000000 7.292129 7.292493 4.766523 5.455252 5.281281 6.883921 5.455555 2.418698 1.410928 0.000000 8.637750 8.638099 6.062334 6.731200 6.367796 8.213168 6.731368 2.795973 2.440256 1.409121 0.000000 9.666661 9.667041 7.188288 7.692373 7.653492 9.288859 7.692692 2.424521 2.806863 2.424777 1.390488 0.000000 9.546521 9.546939 7.263952 7.595925 8.010132 9.237118 7.596502 1.401135 2.423274 2.796316 2.416198 1.398392 0.000000 8.505194 8.505653 6.631224 6.737005 7.762694 8.303093 6.737968 1.093003 2.150231 3.410030 3.888960 3.413832 2.163849 0.000000 6.209641 6.210077 4.154599 4.531774 5.294201 5.932294 4.532667 2.160486 1.090853 2.170223 3.427577 3.897690 3.415733 2.486033 0.000000 8.954069 8.954378 6.308324 7.095888 6.329573 8.484296 7.095840 3.887753 3.419357 2.154511 1.092133 2.171908 3.416890 4.980754 4.314684 0.000000 10.690828 10.691196 8.171963 8.687015 8.520979 10.299011 8.687247 3.415680 3.899527 3.415246 2.153702 1.092669 2.163820 4.316842 4.990359 2.505993 0.000000 10.496836 10.497266 8.290709 8.534592 9.087064 10.215982 8.535234 2.164456 3.410216 3.889043 3.406202 2.163524 1.092732 2.490265 4.315025 4.323112 2.493922 0.000000 6.434578 6.434900 3.782760 4.754663 4.011117 5.957154 4.754743 3.727557 2.487645 1.391496 2.361992 3.650725 4.183946 4.629121 2.760828 2.534295 4.515257 5.276365 0.000000 4.467220 4.467489 1.873713 3.096801 2.710127 4.002666 3.096866 4.499286 3.117781 2.893821 4.210965 5.314606 5.434823 5.053006 2.594222 4.552796 6.303708 6.484188 2.028100 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN1O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.9217588 0.1940073 0.1855544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.594212 0.000000 2.802745 2.848420 0.000000 2.503953 3.723253 2.432655 0.000000 3.871515 4.030080 1.681834 2.872172 0.000000 0.970785 0.969422 2.254279 2.796277 3.329636 0.000000 3.745750 2.657331 2.343156 4.581982 3.091420 2.808046 0.000000 5.811073 6.597831 5.209599 4.636201 6.244222 6.133452 7.050905 0.000000 4.643421 5.385541 3.828147 3.432887 4.891848 4.870524 5.740957 1.384476 0.000000 4.081895 4.455573 3.249635 3.614306 4.656796 4.147052 4.730717 2.432075 1.425574 0.000000 4.958898 5.096681 4.413008 4.944589 5.922451 5.025380 5.414948 2.805674 2.455054 1.423827 0.000000 6.052194 6.357791 5.656586 5.832625 7.083874 6.248986 6.797244 2.439312 2.818956 2.440340 1.387732 0.000000 6.418252 7.011052 5.979494 5.701590 7.214774 6.722389 7.503496 1.403809 2.416580 2.799753 2.408305 1.399642 0.000000 6.468291 7.406355 5.878813 4.981573 6.707807 6.850401 7.880601 1.092469 2.150356 3.425927 3.897950 3.424385 2.165492 0.000000 4.446669 5.345600 3.471099 2.707951 4.228683 4.670645 5.642694 2.162555 1.090695 2.172567 3.438141 3.909431 3.414808 2.498317 0.000000 5.004940 4.811170 4.516790 5.437650 6.109711 4.941594 5.024783 3.896994 3.432940 2.161764 1.091926 2.170144 3.411362 4.989316 4.322552 0.000000 6.844413 7.019362 6.565334 6.852701 8.046582 7.028034 7.469684 3.427131 3.911209 3.433447 2.156209 1.092346 2.165049 4.321906 5.001732 2.512498 0.000000 7.416858 8.052768 7.059737 6.657841 8.255310 7.769411 8.591441 2.162402 3.401758 3.892997 3.397036 2.159895 1.093252 2.484902 4.313734 4.316451 2.487845 0.000000 3.175722 3.300180 2.056013 3.076337 3.630935 3.006528 3.412198 3.683449 2.443998 1.346026 2.364975 3.638221 4.142118 4.585744 2.703721 2.562169 4.517090 5.235016 0.000000 4.286223 4.239142 1.752657 3.511825 2.626362 3.828698 3.112297 4.510615 3.253752 2.673815 3.719453 4.872960 5.186877 5.219103 3.108278 3.903549 5.763180 6.235002 1.904765 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.8977739 0.3049842 0.2669443 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 9.71D-01 3.49D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 1.07D+00 2.67D-01. 57 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.59D-02 2.36D-02. 57 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.42D-04 1.21D-03. 57 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 8.84D-07 1.27D-04. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.73D-09 5.04D-06. 38 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.05D-12 2.66D-07. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.75D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.59D-15 Solved reduced A of dimension 384 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 -0.001188717 -0.000124218 -0.000432897 -0.001188228 0.000124529 -0.000436579 0.102136172 -0.000007187 0.010298841 -0.004244083 -0.006961773 0.004436453 -0.008484464 0.000000774 -0.000463881 -0.002923893 -0.000000429 -0.003799333 -0.004238036 0.006960552 0.004419872 0.000918503 -0.000004336 0.005453034 0.003811177 0.000012294 -0.010381985 -0.058020063 -0.000002623 0.002836248 0.006716957 -0.000017143 0.014530471 -0.005244197 0.000007840 -0.005354351 0.004574670 0.000001913 -0.003092791 -0.000573645 -0.000000676 -0.000083944 -0.000709962 -0.000003037 0.002695587 0.002062076 -0.000001198 0.000169352 -0.000829394 -0.000000589 0.001256364 -0.000046393 -0.000000629 0.000235134 0.004693717 0.000022450 -0.024711084 -0.037222199 -0.000006515 0.002425490 0.102136172 0.016691976 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 9 -1501.07237764 -0.0000 PT129496.500S 2022-07-13T15:32:09.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.0723776 0. 0. 0. 7.649E-9 3.744E-6 C01 [X(C6H7Cl2Mo1N1O3)] 2.5595646 -2.1745093 1.3339971 0.000000327 0.000004692 0.000000619 -0.000004243 0.000006231 0.000005191 -0.000003602 0.000000241 0.000011891 0.000003998 0.000008488 -0.000000564 0.000009765 0.000003744 0.000003528 -0.000006495 -0.000000320 -0.000006294 0.000001774 0.000003103 0.000005723 0.000001080 -0.000003885 -0.000001254 -0.000001112 -0.000001197 -0.000000892 -0.000000798 0.000003315 0.000001495 -0.000001042 -0.000003196 0.000000405 -0.000002339 -0.000003929 -0.000004507 0.000000076 -0.000002691 -0.000002685 0.000000665 -0.000001644 -0.000000362 0.000000560 0.000001989 0.000002577 -0.000000378 -0.000001941 -0.000001335 -0.000001609 -0.000004971 -0.000003379 -0.000000801 -0.000005085 -0.000003417 0.000002380 -0.000001246 -0.000001429 0.000001792 -0.000001695 -0.000005312 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-89-s.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) 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=-7,116=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 cis-ts-89-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-89-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1112.2315594956 20 20 20 1.00e+00 60 F 0.000000 1.594212 0.000000 2.802745 2.848420 0.000000 2.503953 3.723253 2.432655 0.000000 3.871515 4.030080 1.681834 2.872172 0.000000 0.970785 0.969422 2.254279 2.796277 3.329636 0.000000 3.745750 2.657331 2.343156 4.581982 3.091420 2.808046 0.000000 5.811073 6.597831 5.209599 4.636201 6.244222 6.133452 7.050905 0.000000 4.643421 5.385541 3.828147 3.432887 4.891848 4.870524 5.740957 1.384476 0.000000 4.081895 4.455573 3.249635 3.614306 4.656796 4.147052 4.730717 2.432075 1.425574 0.000000 4.958898 5.096681 4.413008 4.944589 5.922451 5.025380 5.414948 2.805674 2.455054 1.423827 0.000000 6.052194 6.357791 5.656586 5.832625 7.083874 6.248986 6.797244 2.439312 2.818956 2.440340 1.387732 0.000000 6.418252 7.011052 5.979494 5.701590 7.214774 6.722389 7.503496 1.403809 2.416580 2.799753 2.408305 1.399642 0.000000 6.468291 7.406355 5.878813 4.981573 6.707807 6.850401 7.880601 1.092469 2.150356 3.425927 3.897950 3.424385 2.165492 0.000000 4.446669 5.345600 3.471099 2.707951 4.228683 4.670645 5.642694 2.162555 1.090695 2.172567 3.438141 3.909431 3.414808 2.498317 0.000000 5.004940 4.811170 4.516790 5.437650 6.109711 4.941594 5.024783 3.896994 3.432940 2.161764 1.091926 2.170144 3.411362 4.989316 4.322552 0.000000 6.844413 7.019362 6.565334 6.852701 8.046582 7.028034 7.469684 3.427131 3.911209 3.433447 2.156209 1.092346 2.165049 4.321906 5.001732 2.512498 0.000000 7.416858 8.052768 7.059737 6.657841 8.255310 7.769411 8.591441 2.162402 3.401758 3.892997 3.397036 2.159895 1.093252 2.484902 4.313734 4.316451 2.487845 0.000000 3.175722 3.300180 2.056013 3.076337 3.630935 3.006528 3.412198 3.683449 2.443998 1.346026 2.364975 3.638221 4.142118 4.585744 2.703721 2.562169 4.517090 5.235016 0.000000 4.286223 4.239142 1.752657 3.511825 2.626362 3.828698 3.112297 4.510615 3.253752 2.673815 3.719453 4.872960 5.186877 5.219103 3.108278 3.903549 5.763180 6.235002 1.904765 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.8977739 0.3049842 0.2669443 2 -1501.07237764 -0.0000 PT2890.400S 2022-07-13T15:32:58.000 GINC-C201-43 UVIQOSKI 2022-07-13T00:00:00.000 0 cis-ts-89-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1501.0723776 S2=0. S2-1=0. S2A=0. RMSD=7.607e-09 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.1727176548 -1.3600419921 -1.1899965243 0 -1.6806114182 -1.9087498965 0.2180070454 0 -0.7859984968 0.7697780815 0.5903665907 0 -0.3683646525 0.9312025412 -1.8007286118 0 -1.7769337136 2.1158721875 0.4042349 0 -1.5799650782 -1.1232719265 -0.3411660591 0 -1.9456835667 -0.3046051977 2.3198785458 0 4.1890600387 0.8678049104 -0.9520679391 0 2.8490421914 0.8858449119 -0.6045056605 0 2.3562372869 -0.0292507864 0.3712016335 0 3.2637341291 -0.9385874808 0.9850752987 0 4.5961073065 -0.9708635146 0.5983694657 0 5.058241422 -0.0629348874 -0.3613671272 0 4.5706851356 1.5720417152 -1.6949689664 0 2.1532854425 1.5886563016 -1.0644987215 0 2.8714510077 -1.6146143633 1.7475734268 0 5.2852347925 -1.6856087438 1.0538501646 0 6.1120622057 -0.0745683336 -0.6521031393 0 1.0574121498 -0.1329746794 0.7089603043 0 0.4923949524 1.4745173129 1.5603451337 Gaussian 16 GINC-C201-43 UVIQOSKI cis-ts-89-s frequency and population ES64L-G16RevC.01 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-89-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 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=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 cis-ts-89-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-89-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9708 0.9694 2.4327 1.6818 2.2543 2.3432 1.7527 1.3845 1.4038 1.0925 1.4256 1.0907 1.4238 1.346 1.3877 1.0919 1.3996 1.0923 1.0933 1.9048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 5 6 7 20 6 7 20 7 20 20 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 19 86.5178 73.1433 147.2348 113.0836 114.7632 99.0366 99.7404 75.2649 145.4123 97.867 110.5047 114.7323 118.5959 120.1511 120.0278 119.8182 119.8708 121.3282 118.801 118.9942 123.6953 117.2332 120.441 117.8717 121.6761 119.5379 120.3132 120.137 120.9429 119.4708 119.5855 109.4727 68.2629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 5 5 7 7 20 20 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 10 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 6 6 6 6 6 6 6 6 20 20 20 20 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03417 0.00201 0.00373 0.00496 0.00923 0.01459 0.01729 0.01821 0.02080 0.02331 0.02400 0.02591 0.02862 0.02928 0.02981 0.03652 0.05285 0.05653 0.07802 0.08398 0.10431 0.10624 0.10935 0.11057 0.11882 0.12160 0.12198 0.12477 0.14140 0.14856 0.16637 0.18178 0.18822 0.19089 0.19641 0.22705 0.29131 0.30648 0.32740 0.35411 0.36302 0.36383 0.36460 0.36704 0.37148 0.42335 0.45229 0.46007 0.51481 0.51574 0.51841 0.52752 0.53924 1.49624 Angle between quadratic step and forces= 74.66 degrees. 1 2 0.00020161 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 1.83452 1.83194 4.59705 3.17821 4.25997 4.42792 3.31204 2.61628 2.65281 2.06447 2.69394 2.06111 2.69064 2.54362 2.62243 2.06344 2.64494 2.06424 2.06595 3.59948 1.51002 1.27659 2.56973 1.97368 2.00300 1.72852 1.74080 1.31362 2.53792 1.70810 1.92867 2.00246 2.06989 2.09703 2.09488 2.09122 2.09214 2.11758 2.07347 2.07684 2.15889 2.04610 2.10209 2.05725 2.12365 2.08633 2.09986 2.09679 2.11085 2.08516 2.08716 1.91066 1.19141 0.41929 2.75205 1.77886 -2.17157 -2.87597 -0.54321 -1.43766 0.89510 -1.22572 -2.80268 0.40793 1.72405 0.01740 -3.12221 -3.13501 0.00857 -0.01714 3.12994 3.13525 -0.00086 0.01391 -3.07025 -3.12962 0.06941 -0.04667 3.11584 3.04118 -0.07949 -1.15310 2.04500 0.04736 -3.11611 -3.11596 0.00375 -0.01555 3.12055 -3.13531 0.00079 2.53475 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00007 0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 0.00000 0.00004 0.00008 -0.00009 -0.00004 0.00005 -0.00005 0.00001 0.00008 -0.00001 0.00001 0.00007 -0.00020 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00003 0.00046 0.00033 0.00050 0.00037 0.00057 0.00043 0.00054 0.00041 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00006 0.00009 0.00009 0.00012 -0.00007 -0.00006 -0.00011 -0.00009 0.00015 0.00019 0.00004 0.00002 0.00002 -0.00000 0.00002 0.00001 0.00004 0.00003 -0.00008 -0.00000 0.00001 -0.00002 -0.00001 0.00007 0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 0.00000 0.00004 0.00008 -0.00009 -0.00004 0.00005 -0.00005 0.00001 0.00008 -0.00001 0.00001 0.00007 -0.00020 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00003 0.00046 0.00033 0.00050 0.00037 0.00057 0.00043 0.00054 0.00041 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00006 0.00009 0.00009 0.00012 -0.00007 -0.00006 -0.00011 -0.00009 0.00015 0.00019 0.00004 0.00002 0.00002 -0.00000 0.00002 0.00001 0.00004 0.00003 -0.00008 1.83451 1.83195 4.59703 3.17819 4.26004 4.42795 3.31205 2.61628 2.65281 2.06447 2.69394 2.06111 2.69064 2.54363 2.62244 2.06344 2.64494 2.06424 2.06595 3.59936 1.51002 1.27663 2.56981 1.97360 2.00296 1.72856 1.74075 1.31363 2.53801 1.70810 1.92868 2.00253 2.06969 2.09704 2.09487 2.09122 2.09214 2.11757 2.07347 2.07684 2.15891 2.04608 2.10208 2.05726 2.12365 2.08634 2.09985 2.09679 2.11084 2.08516 2.08716 1.91059 1.19144 0.41975 2.75237 1.77936 -2.17120 -2.87540 -0.54277 -1.43712 0.89551 -1.22572 -2.80265 0.40792 1.72404 0.01740 -3.12224 -3.13501 0.00854 -0.01717 3.12991 3.13521 -0.00089 0.01397 -3.07015 -3.12953 0.06953 -0.04674 3.11579 3.04108 -0.07958 -1.15294 2.04518 0.04740 -3.11609 -3.11594 0.00375 -0.01554 3.12056 -3.13527 0.00082 2.53467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000970 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.818335e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9708 0.9694 2.4327 1.6818 2.2543 2.3432 1.7527 1.3845 1.4038 1.0925 1.4256 1.0907 1.4238 1.346 1.3877 1.0919 1.3996 1.0923 1.0933 1.9048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 5 6 7 20 6 7 20 7 20 20 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 19 86.5178 73.1433 147.2348 113.0836 114.7632 99.0366 99.7404 75.2649 145.4123 97.867 110.5047 114.7323 118.5959 120.1511 120.0278 119.8182 119.8708 121.3282 118.801 118.9942 123.6953 117.2332 120.441 117.8717 121.6761 119.5379 120.3132 120.137 120.9429 119.4708 119.5855 109.4727 68.2629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 4 5 5 7 7 20 20 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 11 10 10 16 16 11 11 17 17 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 20 20 20 20 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 12 12 12 12 13 13 13 13 1 2 1 2 1 2 1 2 19 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 20 13 17 13 17 8 18 8 18 24.0235 157.6807 101.921 -124.4218 -164.7807 -31.1235 -82.3717 51.2855 -70.2284 -160.5819 23.3726 98.7805 0.9971 -178.8892 -179.6229 0.4908 -0.9819 179.3322 179.6368 -0.0491 0.797 -175.9122 -179.3138 3.977 -2.674 178.5246 174.247 -4.5544 -66.0675 117.1696 2.7135 -178.5399 -178.5315 0.2151 -0.8912 178.7943 -179.6401 0.0455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 61 61 1112.2315594956 20 20 20 1.00e+00 60 F 0.000000 1.594212 0.000000 2.802745 2.848420 0.000000 2.503953 3.723253 2.432655 0.000000 3.871515 4.030080 1.681834 2.872172 0.000000 0.970785 0.969422 2.254279 2.796277 3.329636 0.000000 3.745750 2.657331 2.343156 4.581982 3.091420 2.808046 0.000000 5.811073 6.597831 5.209599 4.636201 6.244222 6.133452 7.050905 0.000000 4.643421 5.385541 3.828147 3.432887 4.891848 4.870524 5.740957 1.384476 0.000000 4.081895 4.455573 3.249635 3.614306 4.656796 4.147052 4.730717 2.432075 1.425574 0.000000 4.958898 5.096681 4.413008 4.944589 5.922451 5.025380 5.414948 2.805674 2.455054 1.423827 0.000000 6.052194 6.357791 5.656586 5.832625 7.083874 6.248986 6.797244 2.439312 2.818956 2.440340 1.387732 0.000000 6.418252 7.011052 5.979494 5.701590 7.214774 6.722389 7.503496 1.403809 2.416580 2.799753 2.408305 1.399642 0.000000 6.468291 7.406355 5.878813 4.981573 6.707807 6.850401 7.880601 1.092469 2.150356 3.425927 3.897950 3.424385 2.165492 0.000000 4.446669 5.345600 3.471099 2.707951 4.228683 4.670645 5.642694 2.162555 1.090695 2.172567 3.438141 3.909431 3.414808 2.498317 0.000000 5.004940 4.811170 4.516790 5.437650 6.109711 4.941594 5.024783 3.896994 3.432940 2.161764 1.091926 2.170144 3.411362 4.989316 4.322552 0.000000 6.844413 7.019362 6.565334 6.852701 8.046582 7.028034 7.469684 3.427131 3.911209 3.433447 2.156209 1.092346 2.165049 4.321906 5.001732 2.512498 0.000000 7.416858 8.052768 7.059737 6.657841 8.255310 7.769411 8.591441 2.162402 3.401758 3.892997 3.397036 2.159895 1.093252 2.484902 4.313734 4.316451 2.487845 0.000000 3.175722 3.300180 2.056013 3.076337 3.630935 3.006528 3.412198 3.683449 2.443998 1.346026 2.364975 3.638221 4.142118 4.585744 2.703721 2.562169 4.517090 5.235016 0.000000 4.286223 4.239142 1.752657 3.511825 2.626362 3.828698 3.112297 4.510615 3.253752 2.673815 3.719453 4.872960 5.186877 5.219103 3.108278 3.903549 5.763180 6.235002 1.904765 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.8977739 0.3049842 0.2669443 1 -1501.07237764 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to 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=934118175. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 1.07D+03 1.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 4.31D+02 3.08D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 3.03D+01 5.92D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.79D-01 4.72D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.15D-03 4.95D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.81D-06 1.36D-04. 34 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D-09 5.77D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 6.06D-12 2.43D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 8.04D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 401 with 63 vectors. Isotropic polarizability for W= 0.000000 195.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5834.100S 2022-07-13T15:34:38.000 -236.8219 -8.5323 -1.8444 -0.0023 0.0020 0.0020 15.4374 30.6967 58.3321 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 -236.8185 30.6026 57.8827 64.1683 88.5878 131.1312 145.5765 173.6903 190.5671 197.1265 248.3940 268.3696 278.4552 289.7697 315.5090 321.4487 364.1738 369.7457 404.6996 415.8326 487.2450 515.4967 609.0013 621.1615 655.4358 685.9321 803.2508 849.3951 872.1949 902.1968 979.2110 1001.9326 1010.4006 1012.3628 1038.5955 1040.6898 1098.9496 1169.5946 1175.2691 1305.4296 1363.8651 1393.8140 1474.3484 1503.0497 1509.7632 1610.1520 1647.1304 3200.4293 3211.1489 3217.6887 3227.7777 3237.7915 3747.0723 3865.0619 14.2711 6.0353 7.7471 5.6919 5.0923 8.4374 11.6856 7.8383 5.8310 3.4448 6.6921 9.0670 12.5360 10.8082 4.9392 3.7070 2.0735 4.3388 2.7279 1.8324 6.7963 3.6224 7.0147 6.5125 1.1613 1.5786 2.0779 1.2579 8.5585 6.6760 1.4474 6.2689 10.2878 1.4058 1.3969 2.0294 1.4005 1.1019 1.1020 1.5270 3.8969 5.4564 2.6945 2.6516 1.0964 5.1193 5.9849 1.0876 1.0913 1.0957 1.0984 1.0964 1.0439 1.0856 0.4716 0.0033 0.0153 0.0138 0.0235 0.0855 0.1459 0.1393 0.1248 0.0789 0.2433 0.3847 0.5727 0.5347 0.2897 0.2257 0.1620 0.3495 0.2632 0.1867 0.9506 0.5671 1.5328 1.4805 0.2939 0.4376 0.7899 0.5347 3.8360 3.2016 0.8177 3.7078 6.1881 0.8489 0.8878 1.2950 0.9966 0.8881 0.8969 1.5332 4.2708 6.2454 3.4508 3.5294 1.4724 7.8199 9.5667 6.5638 6.6301 6.6840 6.7425 6.7721 8.6353 9.5546 831.0451 4.6844 7.1961 5.6505 24.4765 23.8462 7.6114 0.8817 16.0417 9.5085 13.8674 77.0974 2.0965 31.6771 30.7846 36.8669 104.7679 217.9758 10.3091 144.2296 12.0489 5.2899 3.5824 1.9793 23.1320 42.6443 63.2948 5.0041 108.7530 109.9940 2.2224 129.7912 239.0343 7.8505 1.1815 3.2649 10.3343 10.7084 24.3519 1.1276 147.7255 28.5800 31.2486 31.7875 173.8528 0.0651 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-0.000001924 -0.000001352 -0.000001606 -0.000004973 -0.000003378 -0.000000785 -0.000005085 -0.000003421 0.000002416 -0.000001164 -0.000001372 0.000001688 -0.000001822 -0.000005502 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-89-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #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=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 cis-ts-89-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-89-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1112.2315594956 20 20 20 1.00e+00 60 F 0.000000 1.594212 0.000000 2.802745 2.848420 0.000000 2.503953 3.723253 2.432655 0.000000 3.871515 4.030080 1.681834 2.872172 0.000000 0.970785 0.969422 2.254279 2.796277 3.329636 0.000000 3.745750 2.657331 2.343156 4.581982 3.091420 2.808046 0.000000 5.811073 6.597831 5.209599 4.636201 6.244222 6.133452 7.050905 0.000000 4.643421 5.385541 3.828147 3.432887 4.891848 4.870524 5.740957 1.384476 0.000000 4.081895 4.455573 3.249635 3.614306 4.656796 4.147052 4.730717 2.432075 1.425574 0.000000 4.958898 5.096681 4.413008 4.944589 5.922451 5.025380 5.414948 2.805674 2.455054 1.423827 0.000000 6.052194 6.357791 5.656586 5.832625 7.083874 6.248986 6.797244 2.439312 2.818956 2.440340 1.387732 0.000000 6.418252 7.011052 5.979494 5.701590 7.214774 6.722389 7.503496 1.403809 2.416580 2.799753 2.408305 1.399642 0.000000 6.468291 7.406355 5.878813 4.981573 6.707807 6.850401 7.880601 1.092469 2.150356 3.425927 3.897950 3.424385 2.165492 0.000000 4.446669 5.345600 3.471099 2.707951 4.228683 4.670645 5.642694 2.162555 1.090695 2.172567 3.438141 3.909431 3.414808 2.498317 0.000000 5.004940 4.811170 4.516790 5.437650 6.109711 4.941594 5.024783 3.896994 3.432940 2.161764 1.091926 2.170144 3.411362 4.989316 4.322552 0.000000 6.844413 7.019362 6.565334 6.852701 8.046582 7.028034 7.469684 3.427131 3.911209 3.433447 2.156209 1.092346 2.165049 4.321906 5.001732 2.512498 0.000000 7.416858 8.052768 7.059737 6.657841 8.255310 7.769411 8.591441 2.162402 3.401758 3.892997 3.397036 2.159895 1.093252 2.484902 4.313734 4.316451 2.487845 0.000000 3.175722 3.300180 2.056013 3.076337 3.630935 3.006528 3.412198 3.683449 2.443998 1.346026 2.364975 3.638221 4.142118 4.585744 2.703721 2.562169 4.517090 5.235016 0.000000 4.286223 4.239142 1.752657 3.511825 2.626362 3.828698 3.112297 4.510615 3.253752 2.673815 3.719453 4.872960 5.186877 5.219103 3.108278 3.903549 5.763180 6.235002 1.904765 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.8977739 0.3049842 0.2669443 3 -1501.07237764 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 H H Mo Cl O O Cl C C C C C C H H H H H N O 1 1 95 35 17 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT799.800S 2022-07-13T15:35:01.000 -101.47255 -101.45512 -19.21111 -19.18437 -19.15653 -14.37623 -10.23970 -10.22236 -10.21806 -10.21427 -10.20972 -10.20905 -9.44899 -9.43094 -7.21141 -7.20621 -7.20586 -7.19333 -7.18886 -7.18738 -2.70123 -1.71122 -1.70229 -1.68769 -1.07704 -0.96185 -0.91697 -0.90816 -0.85285 -0.79968 -0.78219 -0.77727 -0.73126 -0.63624 -0.61470 -0.60982 -0.54535 -0.51426 -0.50367 -0.49401 -0.46520 -0.45515 -0.45123 -0.43056 -0.42557 -0.41066 -0.40682 -0.40389 -0.39749 -0.38137 -0.37618 -0.36286 -0.35277 -0.34544 -0.31808 -0.31471 -0.30906 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1.69867 1.71444 1.71752 1.72886 1.74657 1.76037 1.76525 1.76798 1.78765 1.84151 1.87115 1.91113 1.92225 1.94596 1.94930 2.00359 2.06798 2.09850 2.11961 2.12144 2.13853 2.16462 2.16637 2.19219 2.22616 2.26738 2.26793 2.29310 2.32085 2.34427 2.41745 2.43593 2.56436 2.58641 2.59175 2.60647 2.62200 2.64064 2.66412 2.69346 2.70428 2.72662 2.74713 2.79570 2.81714 2.82114 2.84933 2.85598 2.86438 2.91652 2.92885 2.94952 2.98051 3.04282 3.10930 3.13589 3.20046 3.24784 3.48633 3.60196 3.74240 39.58168 -101.47255 -101.45512 -19.21111 -19.18437 -19.15653 -14.37623 -10.23970 -10.22236 -10.21806 -10.21427 -10.20972 -10.20905 -9.44899 -9.43094 -7.21141 -7.20621 -7.20586 -7.19333 -7.18886 -7.18738 -2.70123 -1.71122 -1.70229 -1.68769 -1.07704 -0.96185 -0.91697 -0.90816 -0.85285 -0.79968 -0.78219 -0.77727 -0.73126 -0.63624 -0.61470 -0.60982 -0.54535 -0.51426 -0.50367 -0.49401 -0.46520 -0.45515 -0.45123 -0.43056 -0.42557 -0.41066 -0.40682 -0.40389 -0.39749 -0.38137 -0.37618 -0.36286 -0.35277 -0.34544 -0.31808 -0.31471 -0.30906 -0.29975 -0.29382 -0.28667 -0.25395 -0.14219 -0.12101 -0.09190 -0.07432 -0.05242 -0.03893 -0.00838 0.01723 0.05058 0.06209 0.07539 0.07683 0.09423 0.10435 0.11931 0.12193 0.12684 0.13960 0.16024 0.17165 0.22155 0.24397 0.26203 0.26467 0.29446 0.30964 0.32433 0.33376 0.34281 0.34741 0.35861 0.37121 0.39207 0.39597 0.40985 0.42924 0.43521 0.44528 0.45710 0.47058 0.48950 0.49745 0.51842 0.53518 0.55063 0.55741 0.56840 0.58234 0.58481 0.59822 0.62006 0.63990 0.65330 0.65466 0.67982 0.68316 0.69408 0.71289 0.71524 0.72523 0.73745 0.75580 0.76741 0.77322 0.78817 0.79802 0.80800 0.81268 0.81850 0.82666 0.83596 0.85483 0.86657 0.88661 0.89728 0.91653 0.93057 0.93764 0.97816 0.97913 1.00772 1.02977 1.03578 1.06911 1.07593 1.09591 1.11960 1.13751 1.14745 1.15443 1.16745 1.18498 1.18928 1.19926 1.20972 1.21404 1.22660 1.24438 1.24923 1.26279 1.26630 1.27817 1.31671 1.35531 1.36082 1.36894 1.42737 1.44656 1.46973 1.48953 1.50868 1.55360 1.58852 1.62363 1.62549 1.63919 1.65878 1.66232 1.69017 1.69867 1.71444 1.71752 1.72886 1.74657 1.76037 1.76525 1.76798 1.78765 1.84151 1.87115 1.91113 1.92225 1.94596 1.94930 2.00359 2.06798 2.09850 2.11961 2.12144 2.13853 2.16462 2.16637 2.19219 2.22616 2.26738 2.26793 2.29310 2.32085 2.34427 2.41745 2.43593 2.56436 2.58641 2.59175 2.60647 2.62200 2.64064 2.66412 2.69346 2.70428 2.72662 2.74713 2.79570 2.81714 2.82114 2.84933 2.85598 2.86438 2.91652 2.92885 2.94952 2.98051 3.04282 3.10930 3.13589 3.20046 3.24784 3.48633 3.60196 3.74240 39.58168 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 3 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 5 O 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0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 N 14 7.1296 -1.6098 -5.5631 9.1853 -87.3714 -108.7430 -97.4625 0.4497 8.4321 4.5979 10.4876 -10.8840 0.3965 0.4497 8.4321 4.5979 71.2720 -8.4514 -36.6832 3.3237 -5.2431 -12.8278 -44.9240 -0.6148 -2.5340 10.2527 -3091.4202 -1040.3084 -372.5817 -19.7752 20.7175 -3.9681 19.1056 51.3811 1.5777 -739.5982 -707.1662 -241.3819 39.1377 3.6237 18.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C201-43 UVIQOSKI 2022-07-13T00:00:00.000 0 cis-ts-89-s NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.0723776 S2=0. S2-1=0. S2A=0. RMSD=1.435e-09 Dipole=2.4801269,-2.4670906,-0.9065574 Quadrupole=9.1668361,0.3238934,-9.4907296,5.1798138,-0.3319752,0.4845193 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.1727176548 -1.3600419921 -1.1899965243 0 -1.6806114182 -1.9087498965 0.2180070454 0 -0.7859984968 0.7697780815 0.5903665907 0 -0.3683646525 0.9312025412 -1.8007286118 0 -1.7769337136 2.1158721875 0.4042349 0 -1.5799650782 -1.1232719265 -0.3411660591 0 -1.9456835667 -0.3046051977 2.3198785458 0 4.1890600387 0.8678049104 -0.9520679391 0 2.8490421914 0.8858449119 -0.6045056605 0 2.3562372869 -0.0292507864 0.3712016335 0 3.2637341291 -0.9385874808 0.9850752987 0 4.5961073065 -0.9708635146 0.5983694657 0 5.058241422 -0.0629348874 -0.3613671272 0 4.5706851356 1.5720417152 -1.6949689664 0 2.1532854425 1.5886563016 -1.0644987215 0 2.8714510077 -1.6146143633 1.7475734268 0 5.2852347925 -1.6856087438 1.0538501646 0 6.1120622057 -0.0745683336 -0.6521031393 0 1.0574121498 -0.1329746794 0.7089603043 0 0.4923949524 1.4745173129 1.5603451337 Gaussian 16 13-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-89-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #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=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 cis-ts-89-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-89-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1112.2315594956 20 20 20 1.00e+00 60 F 0.000000 1.594212 0.000000 2.802745 2.848420 0.000000 2.503953 3.723253 2.432655 0.000000 3.871515 4.030080 1.681834 2.872172 0.000000 0.970785 0.969422 2.254279 2.796277 3.329636 0.000000 3.745750 2.657331 2.343156 4.581982 3.091420 2.808046 0.000000 5.811073 6.597831 5.209599 4.636201 6.244222 6.133452 7.050905 0.000000 4.643421 5.385541 3.828147 3.432887 4.891848 4.870524 5.740957 1.384476 0.000000 4.081895 4.455573 3.249635 3.614306 4.656796 4.147052 4.730717 2.432075 1.425574 0.000000 4.958898 5.096681 4.413008 4.944589 5.922451 5.025380 5.414948 2.805674 2.455054 1.423827 0.000000 6.052194 6.357791 5.656586 5.832625 7.083874 6.248986 6.797244 2.439312 2.818956 2.440340 1.387732 0.000000 6.418252 7.011052 5.979494 5.701590 7.214774 6.722389 7.503496 1.403809 2.416580 2.799753 2.408305 1.399642 0.000000 6.468291 7.406355 5.878813 4.981573 6.707807 6.850401 7.880601 1.092469 2.150356 3.425927 3.897950 3.424385 2.165492 0.000000 4.446669 5.345600 3.471099 2.707951 4.228683 4.670645 5.642694 2.162555 1.090695 2.172567 3.438141 3.909431 3.414808 2.498317 0.000000 5.004940 4.811170 4.516790 5.437650 6.109711 4.941594 5.024783 3.896994 3.432940 2.161764 1.091926 2.170144 3.411362 4.989316 4.322552 0.000000 6.844413 7.019362 6.565334 6.852701 8.046582 7.028034 7.469684 3.427131 3.911209 3.433447 2.156209 1.092346 2.165049 4.321906 5.001732 2.512498 0.000000 7.416858 8.052768 7.059737 6.657841 8.255310 7.769411 8.591441 2.162402 3.401758 3.892997 3.397036 2.159895 1.093252 2.484902 4.313734 4.316451 2.487845 0.000000 3.175722 3.300180 2.056013 3.076337 3.630935 3.006528 3.412198 3.683449 2.443998 1.346026 2.364975 3.638221 4.142118 4.585744 2.703721 2.562169 4.517090 5.235016 0.000000 4.286223 4.239142 1.752657 3.511825 2.626362 3.828698 3.112297 4.510615 3.253752 2.673815 3.719453 4.872960 5.186877 5.219103 3.108278 3.903549 5.763180 6.235002 1.904765 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;20/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHN2O1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.8977739 0.3049842 0.2669443 1 -1501.07237764 -0.0000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.472551 -101.455123 -19.211111 -19.184369 -19.156525 -14.376235 -10.239702 -10.222357 -10.218064 -10.214266 -10.209722 -10.209054 -9.448986 -9.430938 -7.211410 -7.206213 -7.205863 -7.193330 -7.188858 -7.187383 -2.701233 -1.711221 -1.702295 -1.687692 -1.077037 -0.961851 -0.916970 -0.908159 -0.852848 -0.799676 -0.782195 -0.777272 -0.731260 -0.636244 -0.614703 -0.609815 -0.545351 -0.514262 -0.503675 -0.494006 -0.465197 -0.455151 -0.451234 -0.430565 -0.425570 -0.410664 -0.406822 -0.403886 -0.397491 -0.381366 -0.376181 -0.362858 -0.352770 -0.345438 -0.318081 -0.314714 -0.309056 -0.299751 -0.293824 -0.286673 -0.253952 -0.142188 -0.121006 -0.091898 -0.074323 -0.052418 -0.038927 -0.008380 0.017233 0.050585 0.062093 0.075387 0.076831 0.094230 0.104348 0.119307 0.121926 0.126838 0.139597 0.160240 0.171652 0.221552 0.243974 0.262034 0.264667 0.294461 0.309641 0.324327 0.333762 0.342813 0.347410 0.358614 0.371213 0.392067 0.395965 0.409848 0.429239 0.435212 0.445279 0.457103 0.470577 0.489498 0.497450 0.518417 0.535180 0.550633 0.557414 0.568400 0.582339 0.584807 0.598222 0.620055 0.639904 0.653301 0.654660 0.679816 0.683159 0.694085 0.712893 0.715238 0.725234 0.737448 0.755800 0.767414 0.773217 0.788170 0.798016 0.808005 0.812682 0.818502 0.826663 0.835957 0.854834 0.866566 0.886615 0.897277 0.916528 0.930575 0.937638 0.978158 0.979126 1.007716 1.029769 1.035779 1.069107 1.075933 1.095913 1.119602 1.137506 1.147446 1.154428 1.167450 1.184984 1.189280 1.199256 1.209722 1.214037 1.226598 1.244383 1.249234 1.262790 1.266299 1.278170 1.316706 1.355314 1.360820 1.368938 1.427367 1.446556 1.469727 1.489525 1.508680 1.553596 1.588519 1.623630 1.625493 1.639192 1.658778 1.662324 1.690166 1.698675 1.714437 1.717518 1.728858 1.746571 1.760367 1.765251 1.767976 1.787648 1.841512 1.871150 1.911127 1.922249 1.945958 1.949299 2.003594 2.067982 2.098498 2.119611 2.121445 2.138535 2.164620 2.166365 2.192192 2.226157 2.267378 2.267927 2.293098 2.320853 2.344272 2.417449 2.435929 2.564365 2.586409 2.591748 2.606469 2.621996 2.640644 2.664116 2.693459 2.704276 2.726617 2.747127 2.795699 2.817135 2.821138 2.849327 2.855981 2.864384 2.916517 2.928849 2.949523 2.980511 3.042816 3.109304 3.135886 3.200460 3.247844 3.486334 3.601965 3.742404 39.581677 136.956443 136.956344 28.749967 28.755949 28.751839 21.769175 15.741179 15.748217 15.746482 15.746519 15.745491 15.745183 21.655346 21.655296 20.541553 20.553345 20.553973 20.542802 20.552103 20.554960 1.439251 1.924960 1.943949 1.963378 2.879924 2.804694 3.226307 2.338879 1.961594 3.142957 2.908417 1.963270 1.902350 1.523839 1.859688 1.650614 1.230696 1.869216 1.711305 1.543836 1.400841 1.211086 1.830890 1.790853 1.897610 2.069551 2.100686 1.815856 1.579986 1.419607 2.039560 2.103334 2.248239 2.088623 2.289368 2.303583 2.181148 2.186356 1.283625 1.990452 2.051903 2.002647 2.563343 2.596653 2.703473 2.690930 1.368660 1.677271 1.338486 2.047359 1.258738 0.689713 0.748849 0.686286 0.823366 0.988813 1.208299 1.187355 1.131502 1.014938 1.072457 1.989895 1.691277 1.566403 1.470320 1.734667 1.386054 1.652983 1.671909 1.766349 1.696371 1.653197 1.908789 1.591805 1.500284 1.500334 1.668352 2.049787 1.728808 1.774170 1.707677 1.744577 2.041134 1.896232 1.977082 2.157829 2.259845 2.173483 2.339909 2.274143 2.090460 2.590267 2.449876 2.407711 2.452997 2.725285 2.664326 2.456515 2.754488 2.590650 2.922645 2.869245 2.825335 2.729084 2.648581 2.493749 3.099503 2.797222 2.772688 2.913574 2.724059 2.902224 2.929333 3.062450 3.228015 3.159073 2.821100 3.532044 2.938296 3.228732 3.265094 3.427148 2.985241 3.430953 3.058667 3.679620 3.334512 3.522504 3.317266 2.709507 3.196484 3.152202 2.982537 3.410566 3.300092 2.509036 2.533091 3.083263 3.018698 2.561560 2.566212 2.761616 2.723608 3.091007 3.270425 3.160476 2.900441 3.044053 3.366372 2.884105 3.547010 3.469688 3.603563 3.169166 3.069172 3.495176 3.646489 2.538494 3.161812 3.838035 3.313148 2.855810 2.928573 2.872706 3.265969 2.997733 2.942144 3.033124 3.002313 3.174952 3.293939 2.921963 3.717181 2.965625 3.064825 3.453481 3.224271 3.360807 3.454415 3.473832 3.517817 3.867214 4.020103 4.099753 3.821382 3.808280 3.553085 3.812503 3.502007 3.999358 4.238039 3.676139 4.382989 4.288516 4.206109 4.127282 4.249457 4.256760 4.154505 4.594006 4.616233 4.451046 4.500604 4.645943 4.616665 4.578321 4.767589 4.638848 4.705460 4.564319 4.829195 4.795766 4.855390 4.674790 4.924316 5.122836 5.236772 5.092705 5.561906 5.412279 5.877525 8.649828 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.472551 -101.455123 -19.211111 -19.184369 -19.156525 -14.376235 -10.239702 -10.222357 -10.218064 -10.214266 -10.209722 -10.209054 -9.448986 -9.430938 -7.211410 -7.206213 -7.205863 -7.193330 -7.188858 -7.187383 -2.701233 -1.711221 -1.702295 -1.687692 -1.077037 -0.961851 -0.916970 -0.908159 -0.852848 -0.799676 -0.782195 -0.777272 -0.731260 -0.636244 -0.614703 -0.609815 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 N 14 7.1296 -1.6098 -5.5631 9.1853 -87.3714 -108.7430 -97.4625 0.4497 8.4321 4.5979 10.4876 -10.8840 0.3965 0.4497 8.4321 4.5979 71.2720 -8.4514 -36.6832 3.3237 -5.2431 -12.8278 -44.9240 -0.6148 -2.5340 10.2527 -3091.4202 -1040.3084 -372.5818 -19.7752 20.7175 -3.9680 19.1056 51.3811 1.5777 -739.5982 -707.1662 -241.3819 39.1377 3.6237 18.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C201-43 UVIQOSKI 2022-07-13T00:00:00.000 0 cis-ts-89-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.0723776 S2=0. S2-1=0. S2A=0. RMSD=7.688e-10 Dipole=2.4801268,-2.4670917,-0.9065577 Quadrupole=9.1668357,0.323893,-9.4907287,5.1798158,-0.3319759,0.4845175 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.1727176548 -1.3600419921 -1.1899965243 0 -1.6806114182 -1.9087498965 0.2180070454 0 -0.7859984968 0.7697780815 0.5903665907 0 -0.3683646525 0.9312025412 -1.8007286118 0 -1.7769337136 2.1158721875 0.4042349 0 -1.5799650782 -1.1232719265 -0.3411660591 0 -1.9456835667 -0.3046051977 2.3198785458 0 4.1890600387 0.8678049104 -0.9520679391 0 2.8490421914 0.8858449119 -0.6045056605 0 2.3562372869 -0.0292507864 0.3712016335 0 3.2637341291 -0.9385874808 0.9850752987 0 4.5961073065 -0.9708635146 0.5983694657 0 5.058241422 -0.0629348874 -0.3613671272 0 4.5706851356 1.5720417152 -1.6949689664 0 2.1532854425 1.5886563016 -1.0644987215 0 2.8714510077 -1.6146143633 1.7475734268 0 5.2852347925 -1.6856087438 1.0538501646 0 6.1120622057 -0.0745683336 -0.6521031393 0 1.0574121498 -0.1329746794 0.7089603043 0 0.4923949524 1.4745173129 1.5603451337