Gaussian 16 GINC-C202-24 UVIQOSKI cis-ts-water-s optimization ES64L-G16RevC.01 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 65 65 277 (5D, 7F) def2SVP 75 75 C1[X(C6H14Cl2MoO4)] C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP FTS #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 302.90779999999995 0 1 AuxInfo=1/0/N:3,7,11,15,1,2,24,27,26,19,21,22;23;25/E:(1,2)(3,4);;/CRV:9-1,10.3,11+1,12.2;;/rA:27CCCHHHCHHHCHHHCHHHO3HO4H3MoCl2O1OCl2/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21s22;s19s23;s23;s22s23;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/227854/uviqoski.rl6LyTEfMY/Gau-850879.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/227854/uviqoski.rl6LyTEfMY/" Mem=211Gb NProcShared=64 Chk=cis-ts-water-s.chk #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(Ul 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=-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 1/5=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=-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 1/5=1,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-ts-water-s optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 19 21 21 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 24 22 23 27 23 24 25 26 27 1.5646 1.5316 1.5331 1.4244 1.5331 1.5316 1.4244 1.0967 1.1029 1.0999 1.1022 1.0997 1.0996 1.0996 1.1022 1.0997 1.0967 1.1029 1.0999 0.9647 1.9061 0.9872 1.6062 1.8796 1.7378 2.285 1.6875 1.6733 2.2851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 1 20 2 2 2 22 21 21 21 22 22 22 22 24 24 24 25 25 26 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 24 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 24 24 22 23 27 27 24 25 26 24 25 26 27 25 26 27 26 27 27 23 111.2113 112.1983 105.4521 110.0308 108.8472 108.9332 112.2059 111.2025 105.4541 110.025 108.931 108.8551 109.8482 109.5244 112.4282 108.9454 108.7616 107.246 109.1235 111.5487 112.5412 107.4576 107.2233 108.7309 112.543 109.1214 111.5533 107.2204 108.7321 107.4546 109.8558 109.5249 112.4241 108.9417 108.7594 107.2476 107.363 96.9542 75.6146 108.0847 145.1311 127.2092 101.6232 92.5773 158.7111 72.4393 113.7273 133.9381 42.0467 67.9149 107.6228 108.0072 120.124 106.3547 107.6307 106.3505 103.0482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 2 3 3 7 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 1 11 11 11 15 15 15 1 20 2 2 2 21 22 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 21 21 21 23 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 24 24 23 23 23 24 24 24 24 24 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 24 20 24 20 24 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 27 22 23 27 22 23 27 23 23 24 25 26 19 19 19 19 19 70.9605 -165.3238 -47.4912 -52.7638 70.9519 -171.2155 -171.2129 -47.4972 70.3353 57.9335 177.5525 -63.3261 -177.1168 -57.4978 61.6236 -57.8177 61.8013 -179.0772 -173.91 -55.335 67.1934 61.7084 -179.7166 -57.1882 -57.5382 61.0368 -176.4348 -172.9234 -95.8732 -53.5171 23.5331 66.4645 143.5147 67.1766 -173.9306 -55.3579 -57.1947 61.698 -179.7293 -176.4461 -57.5534 61.0193 57.9223 177.5417 -63.3371 -177.1288 -57.5094 61.6118 -57.831 61.7884 -179.0903 100.6021 1.4831 -138.4626 -20.0189 -119.1379 100.9165 -139.9968 120.8842 -19.0614 57.7722 163.9777 -22.9623 175.1923 85.1168 -8.5292 -36.1353 164.6539 -80.8947 41.1678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 294 A 277 A 487 294 1449.3661061844 27 1.00e+00 60 F Berny optimization. saddle point Step number 161 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07110 0.00145 0.00208 0.00273 0.00339 0.00367 0.00552 0.00856 0.00978 0.01381 0.02852 0.03391 0.03940 0.04158 0.04177 0.04257 0.04288 0.04338 0.04382 0.04508 0.04557 0.04733 0.04926 0.05182 0.06000 0.06613 0.07757 0.07986 0.08722 0.10068 0.11422 0.11589 0.11754 0.12031 0.12389 0.12764 0.13350 0.13572 0.13806 0.14211 0.14252 0.14766 0.14843 0.14902 0.15622 0.15891 0.17769 0.18220 0.22941 0.23960 0.25575 0.26288 0.27537 0.28154 0.30058 0.31990 0.33410 0.33887 0.33993 0.34112 0.34205 0.34561 0.34687 0.34707 0.34819 0.34956 0.35448 0.36107 0.42275 0.46504 0.49692 0.51777 0.60281 0.71749 0.93969 3.398965741e-09 -6.19488473e-08 Linear search 1 2 0.00025684 0.00000006 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.98008 2.89825 2.88470 2.68304 2.88929 2.88797 2.70322 2.08010 2.07831 2.07837 2.07912 2.07530 2.07728 2.07834 2.07862 2.07747 2.07617 2.07544 2.07673 1.82906 7.22142 2.54260 4.00753 5.82050 3.92689 4.30824 3.14555 3.38484 4.33902 1.95462 1.96581 1.87940 1.91102 1.90223 1.84641 1.97797 1.93246 1.83997 1.93099 1.88444 1.89341 1.94942 1.89412 1.96665 1.87363 1.89007 1.88674 1.90096 1.94346 1.95426 1.87564 1.88463 1.90232 1.94354 1.91344 1.94754 1.88210 1.89123 1.88382 1.92607 1.91846 1.94132 1.90606 1.89249 1.87843 1.85517 2.01791 0.38280 2.33696 2.65410 1.86021 1.70762 1.58335 2.88970 1.22482 1.83938 2.24544 0.57287 1.87270 1.72369 1.96654 2.15084 1.67564 1.66555 2.09489 1.52025 0.95868 3.14029 -1.09861 -1.20444 0.97718 3.02147 3.04970 -1.05187 0.99242 0.94711 3.00923 -1.18509 3.14058 -1.08048 1.00838 -1.13051 0.93162 3.02048 -3.11806 -1.05271 1.08207 0.97809 3.04344 -1.10496 -1.06938 0.99597 3.13074 -0.83878 -0.46689 1.28516 1.65705 -2.94466 -2.57276 1.05439 3.13575 -1.06141 -1.12802 0.95334 3.03937 3.08563 -1.11619 0.96984 0.86204 2.96536 -1.23919 3.07000 -1.10986 0.96878 -1.14911 0.95421 3.03285 1.24692 -2.56742 -2.96021 -0.87232 1.59653 1.20374 -2.96569 -0.49683 -0.88963 -0.11943 1.08543 1.63598 -2.35577 -2.65911 0.08231 -0.52537 -2.86864 -1.11774 1.62663 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00001 0.00001 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 0.00111 0.00007 -0.00004 0.00008 -0.00007 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00005 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00011 -0.00021 0.00010 -0.00022 0.00001 -0.00006 -0.00024 -0.00005 0.00009 0.00004 0.00009 0.00001 0.00001 -0.00013 -0.00012 0.00015 0.00013 -0.00001 0.00004 -0.00025 -0.00007 0.00014 0.00013 0.00008 0.00015 0.00015 0.00009 0.00018 0.00018 0.00012 0.00002 0.00006 0.00003 0.00003 0.00007 0.00004 0.00001 0.00005 0.00002 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00015 -0.00036 -0.00021 -0.00033 -0.00018 -0.00035 -0.00020 0.00056 0.00053 0.00055 0.00055 0.00052 0.00054 0.00059 0.00056 0.00058 0.00015 0.00014 0.00016 0.00016 0.00015 0.00016 0.00018 0.00016 0.00018 0.00037 -0.00065 -0.00028 0.00034 -0.00067 -0.00031 0.00035 -0.00066 -0.00030 0.00024 0.00064 0.00061 0.00004 0.00078 -0.00006 -0.00004 -0.00004 -0.00007 -0.00004 0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00001 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 0.00111 0.00007 -0.00004 0.00008 -0.00007 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00005 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00011 -0.00021 0.00010 -0.00022 0.00001 -0.00006 -0.00024 -0.00005 0.00009 0.00004 0.00009 0.00001 0.00001 -0.00013 -0.00012 0.00015 0.00013 -0.00001 0.00004 -0.00025 -0.00007 0.00014 0.00013 0.00008 0.00015 0.00015 0.00009 0.00018 0.00018 0.00012 0.00002 0.00006 0.00003 0.00003 0.00007 0.00004 0.00001 0.00005 0.00002 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00015 -0.00036 -0.00021 -0.00033 -0.00018 -0.00035 -0.00020 0.00056 0.00053 0.00055 0.00055 0.00052 0.00054 0.00059 0.00056 0.00058 0.00015 0.00014 0.00016 0.00016 0.00015 0.00016 0.00018 0.00016 0.00018 0.00037 -0.00065 -0.00028 0.00034 -0.00067 -0.00031 0.00035 -0.00066 -0.00030 0.00024 0.00064 0.00061 0.00004 0.00078 -0.00006 -0.00004 -0.00004 -0.00007 -0.00004 2.98010 2.89824 2.88470 2.68308 2.88929 2.88798 2.70324 2.08009 2.07831 2.07837 2.07912 2.07530 2.07728 2.07834 2.07861 2.07747 2.07617 2.07544 2.07673 1.82906 7.22253 2.54267 4.00749 5.82057 3.92682 4.30828 3.14556 3.38485 4.33898 1.95464 1.96582 1.87938 1.91098 1.90227 1.84640 1.97797 1.93247 1.83998 1.93098 1.88449 1.89335 1.94947 1.89411 1.96663 1.87364 1.89005 1.88673 1.90097 1.94345 1.95426 1.87563 1.88464 1.90232 1.94352 1.91343 1.94757 1.88210 1.89123 1.88383 1.92606 1.91845 1.94133 1.90606 1.89248 1.87844 1.85506 2.01770 0.38291 2.33674 2.65411 1.86015 1.70738 1.58330 2.88978 1.22486 1.83947 2.24546 0.57288 1.87256 1.72357 1.96669 2.15097 1.67563 1.66559 2.09464 1.52019 0.95881 3.14043 -1.09853 -1.20428 0.97733 3.02156 3.04988 -1.05169 0.99254 0.94713 3.00930 -1.18506 3.14061 -1.08041 1.00842 -1.13050 0.93168 3.02050 -3.11816 -1.05281 1.08196 0.97798 3.04333 -1.10509 -1.06952 0.99583 3.13060 -0.83914 -0.46710 1.28483 1.65688 -2.94501 -2.57296 1.05494 3.13628 -1.06086 -1.12747 0.95386 3.03991 3.08622 -1.11563 0.97042 0.86220 2.96551 -1.23903 3.07016 -1.10972 0.96893 -1.14893 0.95438 3.03303 1.24729 -2.56806 -2.96049 -0.87198 1.59586 1.20343 -2.96533 -0.49750 -0.88993 -0.11919 1.08607 1.63659 -2.35573 -2.65834 0.08225 -0.52541 -2.86868 -1.11781 1.62659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.000983 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.927666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 19 21 21 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 24 22 23 27 23 24 25 26 27 1.577 1.5337 1.5265 1.4198 1.5289 1.5282 1.4305 1.1007 1.0998 1.0998 1.1002 1.0982 1.0992 1.0998 1.1 1.0993 1.0987 1.0983 1.099 0.9679 3.8214 1.3455 2.1207 3.0801 2.078 2.2798 1.6646 1.7912 2.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 1 20 2 2 2 22 21 21 21 22 22 22 22 24 24 24 25 25 26 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 24 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 24 24 22 23 27 27 24 25 26 24 25 26 27 25 26 27 26 27 27 23 111.9916 112.6327 107.6819 109.4932 108.9896 105.7916 113.3294 110.722 105.4226 110.6374 107.9705 108.4841 111.6935 108.5251 112.681 107.3512 108.2932 108.1024 108.9173 111.3521 111.9707 107.4661 107.9813 108.995 111.3568 109.632 111.5857 107.8367 108.3596 107.9352 110.3555 109.9194 111.2294 109.2092 108.4315 107.6261 106.2933 115.6178 21.933 133.898 152.0689 106.5823 97.8393 90.7191 165.5673 70.1769 105.3888 128.6544 32.8227 107.2976 98.7601 112.6747 123.2339 96.0068 95.4288 120.0281 87.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 2 3 3 7 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 1 11 11 11 15 15 15 1 20 2 2 2 21 22 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 21 21 21 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 24 24 23 23 23 24 24 24 24 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 24 20 24 20 24 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 27 22 23 27 22 23 27 23 23 24 25 26 19 19 19 19 54.9283 179.9255 -62.9454 -69.0091 55.9882 173.1172 174.7351 -60.2677 56.8614 54.2651 172.4164 -67.9008 179.942 -61.9067 57.7761 -64.7733 53.378 173.0608 -178.6515 -60.3156 61.9981 56.0406 174.3765 -63.3098 -61.2711 57.0647 179.3785 -48.0588 -26.7506 73.634 94.9421 -168.7163 -147.4082 60.4119 179.6652 -60.8143 -64.631 54.6224 174.1429 176.7937 -63.9529 55.5676 49.3913 169.9027 -71.0002 175.8982 -63.5904 55.5068 -65.8391 54.6723 173.7695 71.443 -147.1021 -169.6076 -49.9803 91.4745 68.9691 -169.9214 -28.4665 -50.972 -6.8427 62.1904 93.7349 -134.9756 -152.3559 4.7161 -30.1017 -164.361 -64.0419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/0/N:3,7,11,15,1,2,24,27,26,19,21,22;23;25/E:(1,2)(3,4);;/CRV:9-1,10.3,11+1,12.2;;/rA:27CCCHHHCHHHCHHHCHHHO3HO4H3MoCl2O1OCl2/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21s22;s19s23;s23;s22s23;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.564597 0.000000 1.531560 2.554921 0.000000 2.165448 2.773990 1.096746 0.000000 2.165890 3.509973 1.102885 1.790149 0.000000 2.200167 2.857687 1.099863 1.785638 1.773504 0.000000 1.533078 2.571143 2.510876 3.465113 2.725443 2.801494 0.000000 2.161539 3.515627 2.754068 3.739837 2.506440 3.161116 1.102177 0.000000 2.190483 2.801898 3.481345 4.324530 3.745670 3.814320 1.099727 1.775233 0.000000 2.202729 2.910369 2.768514 3.792455 3.058937 2.608412 1.099627 1.772485 1.787525 0.000000 2.571263 1.533085 3.164010 3.547357 4.150731 2.894748 3.001195 4.046298 3.268191 2.754447 0.000000 2.910403 2.202757 3.696884 4.311893 4.523148 3.384657 2.754326 3.820133 2.813450 2.313452 1.099627 0.000000 3.515717 2.161523 4.090178 4.269511 5.133947 3.816676 4.046195 5.111419 4.169023 3.820220 1.102185 1.772458 0.000000 2.802291 2.190533 2.828500 3.207129 3.802304 2.226752 3.268613 4.169676 3.831000 2.813939 1.099710 1.787524 1.775191 0.000000 2.554798 1.531572 3.894226 4.097557 4.696459 4.323749 3.163625 4.089674 2.827766 3.696686 2.510803 2.768490 2.753856 3.481316 0.000000 2.773860 2.165557 4.097551 4.160710 4.769306 4.759578 3.546886 4.268843 3.206366 4.311611 3.465131 3.792429 3.739759 4.324641 1.096749 0.000000 3.509877 2.165898 4.696543 4.769404 5.601386 5.000117 4.150426 5.133523 3.801584 4.523079 2.725442 3.059067 2.506272 3.745609 1.102876 1.790102 0.000000 2.857566 2.200137 4.323676 4.759521 4.999928 4.678408 2.894270 3.816040 2.225910 3.384320 2.801249 2.608177 3.160679 3.814166 1.099875 1.785625 1.773525 0.000000 1.424366 2.379981 2.404982 2.643638 2.672888 3.377239 2.407528 2.635481 2.698655 3.379189 3.757531 4.110068 4.537664 4.126983 2.741324 2.369723 3.756615 3.123044 0.000000 1.944089 3.226570 2.496500 2.814206 2.341331 3.526364 2.601338 2.410756 3.028358 3.586434 4.485484 4.770219 5.353367 4.709012 3.673561 3.280872 4.710467 3.932174 0.964662 0.000000 2.380001 1.424353 2.741481 2.369953 3.756847 3.123045 3.757468 4.537693 4.126668 4.110029 2.407491 3.379175 2.635528 2.698537 2.405100 2.644009 2.672932 3.377305 2.810750 3.612306 0.000000 2.878934 1.968846 2.826940 2.397721 3.902540 2.889807 4.162872 4.954067 4.666057 4.282177 2.321875 3.406256 2.435512 2.266695 3.165318 3.577188 3.285114 4.053595 3.587072 4.291882 0.987209 0.000000 3.213815 2.891844 2.935247 2.014459 3.742653 3.462196 4.733305 5.252986 5.284816 5.150710 3.838969 4.838554 4.084198 3.792617 3.845696 3.750533 4.142465 4.831476 3.289577 3.819614 1.606200 1.737787 0.000000 2.513855 3.275868 2.296567 1.771145 2.469500 3.337575 3.837768 3.911771 4.441213 4.574631 4.557310 5.231291 5.227607 4.576695 4.060759 3.653562 4.840220 4.748398 1.906099 1.910534 2.851554 3.381858 2.285039 0.000000 4.802863 4.575031 4.246531 3.169087 4.849174 4.715765 6.317311 6.715613 6.920550 6.723188 5.419254 6.457677 5.547384 5.234733 5.449779 5.232670 5.636171 6.471164 4.712068 5.067224 3.237079 3.152350 1.687521 3.225518 0.000000 3.217734 2.853019 2.533868 1.865330 3.488389 2.488115 4.510114 5.110771 5.233625 4.563615 3.122240 4.149257 3.412107 2.649074 4.215458 4.525499 4.472164 5.044782 3.936394 4.418341 1.938552 1.225200 1.673294 3.222624 2.690328 0.000000 4.094254 2.966460 4.549584 3.971263 5.497217 4.967974 5.430056 6.220116 5.567594 5.857749 3.810521 4.742163 3.528141 4.263413 3.095042 3.038356 2.796585 4.185469 4.092109 4.936127 1.879644 2.292457 2.285055 3.960287 3.225688 3.189694 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/0/N:3,7,11,15,1,2,24,27,26,19,21,22;23;25/E:(1,2)(3,4);;/CRV:9-1,10.3,11+1,12.2;;/rA:27CCCHHHCHHHCHHHCHHHO3HO4H3MoCl2O1OCl2/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21s22;s19s23;s23;s22s23;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7915920 0.5160611 0.4149676 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 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.576992 0.000000 1.533685 2.578854 0.000000 2.193598 2.800679 1.100741 0.000000 2.152570 3.516755 1.099794 1.772918 0.000000 2.205142 2.923244 1.099824 1.783597 1.780682 0.000000 1.526517 2.582620 2.498986 3.473144 2.732944 2.762269 0.000000 2.151684 3.525814 2.688567 3.712615 2.458351 3.026221 1.100222 0.000000 2.181069 2.847369 3.467610 4.336817 3.713650 3.803725 1.098200 1.772522 0.000000 2.189567 2.870495 2.793892 3.806280 3.157383 2.606267 1.099248 1.779198 1.788921 0.000000 2.595051 1.528948 3.049415 3.308221 4.093068 2.816316 3.195543 4.175880 3.609913 2.917420 0.000000 2.864292 2.184496 3.400380 3.944517 4.309141 2.984913 2.899187 3.888211 3.259607 2.308902 1.099810 0.000000 3.540656 2.162791 4.060997 4.149696 5.129968 3.853252 4.166380 5.195064 4.403511 3.896357 1.099956 1.777803 0.000000 2.870725 2.187005 2.730729 2.827006 3.792522 2.271762 3.625261 4.434839 4.286155 3.284723 1.099349 1.783205 1.778544 0.000000 2.554987 1.528249 3.921492 4.225905 4.700367 4.311756 3.015499 4.012177 2.680310 3.404090 2.514024 2.816177 2.709747 3.479951 0.000000 2.711418 2.170410 4.163075 4.430028 4.762855 4.779557 3.198195 4.007805 2.707464 3.877177 3.470943 3.795210 3.742982 4.327833 1.098661 0.000000 3.506318 2.164586 4.728809 4.864149 5.602524 5.047989 4.070672 5.091752 3.740518 4.335193 2.785534 3.223896 2.526807 3.762501 1.098274 1.790884 0.000000 2.900386 2.181640 4.296097 4.824004 5.000405 4.520861 2.782330 3.811823 2.228307 2.979043 2.741003 2.594607 2.995374 3.785042 1.098961 1.782764 1.773377 0.000000 1.419804 2.421337 2.405235 2.729531 2.592121 3.375240 2.350690 2.594977 2.596544 3.330589 3.796679 4.168025 4.579722 4.120155 2.907303 2.493392 3.839365 3.436106 0.000000 1.929703 2.442342 2.646666 2.567666 2.982312 3.658471 3.183677 3.512911 3.432977 4.063002 3.869505 4.469349 4.513217 4.119469 3.014167 2.580107 3.741454 3.794865 0.967896 0.000000 2.394371 1.430483 2.923980 2.577690 3.851836 3.454378 3.771049 4.540305 4.082928 4.173257 2.394482 3.362223 2.676136 2.638720 2.401671 2.710319 2.614804 3.363940 2.719854 2.200489 0.000000 3.171246 2.554543 3.036301 2.253036 3.928448 3.481717 4.641396 5.264252 5.163225 4.955569 3.046254 4.090187 3.298790 2.786000 3.730761 4.030192 3.860770 4.644407 3.508500 2.860552 1.345486 0.000000 4.438269 3.450229 4.829878 4.163866 5.659181 5.390703 5.828066 6.555039 6.000906 6.279327 4.175330 5.218230 3.980425 4.332810 3.861355 3.932816 3.543107 4.934521 4.349769 3.526191 2.120691 2.078022 0.000000 4.616360 4.182625 5.252638 4.721322 5.746202 6.138904 5.892567 6.389985 5.869931 6.674327 5.451502 6.324594 5.534546 5.765259 4.212994 3.662781 4.207672 5.267447 3.821413 2.945840 3.133095 3.468448 2.279823 0.000000 6.069147 5.097029 6.315665 5.512425 7.102191 6.847431 7.484519 8.182345 7.657443 7.923054 5.671510 6.738521 5.326148 5.719378 5.444305 5.473804 4.972983 6.507538 5.902696 5.014096 3.755701 3.377873 1.664555 3.020636 0.000000 4.257885 3.605703 4.049693 3.129486 4.852286 4.491528 5.748430 6.338796 6.235754 6.082804 4.036134 5.114121 4.090721 3.727822 4.618511 4.839495 4.571419 5.597907 4.414596 3.632016 2.264808 1.127270 1.791178 3.399166 2.569645 0.000000 5.224942 3.748068 5.903534 5.525091 6.899666 6.172861 6.275473 7.239130 6.243824 6.468186 3.934864 4.812343 3.190537 4.406649 3.637729 4.097185 2.761960 4.470813 5.501156 4.949624 3.080074 3.525292 2.296110 4.025863 2.960753 3.549179 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7676612 0.3229792 0.2876261 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=1554409991. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 6.96D-01 2.09D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 7.09D-02 3.66D-02. 78 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 1.30D-03 3.73D-03. 78 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 1.34D-05 3.66D-04. 78 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 5.88D-08 2.34D-05. 78 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 1.19D-10 7.24D-07. 25 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 1.61D-13 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.94D-16 Solved reduced A of dimension 493 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 1 8 1 42 17 8 8 17 -0.000206237 0.002536676 0.029681716 0.012867429 0.035827152 0.032918396 0.010385845 -0.021529341 0.054106325 0.036346349 -0.022933488 0.068263843 -0.001124815 -0.001696080 0.000938162 -0.000865310 0.004727333 0.006908931 0.000616037 0.001416978 -0.001098666 -0.000546805 -0.000369134 -0.000038693 0.000079762 -0.000367297 -0.000159544 0.000105306 -0.000541726 -0.001306647 -0.003774615 -0.007485085 -0.004341191 0.001336627 0.001161689 -0.003868695 0.000561351 0.000873240 -0.000167248 0.000302467 0.000820550 0.001729689 -0.006802255 -0.001503951 -0.004715334 -0.001585699 0.002323371 0.000519160 0.003099609 0.000911333 -0.000553881 0.002869314 -0.003719468 0.000029971 -0.018788743 0.123541430 0.102520524 0.004682585 0.020514521 0.014900052 -0.011736975 0.323092903 0.416947265 -0.018878008 -0.044557004 0.070259421 0.180869705 -0.142484447 -0.364469335 0.011718930 -0.084979935 -0.236181188 -0.020808479 -0.032129949 -0.045102133 -0.002196738 -0.184644249 0.034355429 -0.178526635 0.031193976 -0.172076330 0.416947265 0.091381706 -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 -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 8 -1525.81261912 -0.0000 PT196340.300S Wed Jun 8 19:29:25 2022 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.8126191 0. 0. 0. 5.96E-9 2.516E-5 C01 [X(C6H14Cl2Mo1O4)] -0.0987195 -0.8584959 0.0483096 0.000018825 -0.000043731 0.000009739 0.000011537 -0.000019387 0.000017196 -0.000026551 -0.000032158 -0.000000612 -0.000019373 -0.000020065 0.000005088 -0.000007832 -0.000040669 -0.000006112 -0.000015887 -0.000027789 -0.000007983 0.000028510 -0.000036397 0.000012477 0.000016917 -0.000042324 0.000010879 0.000030619 -0.000019461 0.000012653 0.000010142 -0.000025053 0.000004815 -0.000007629 0.000016748 0.000003516 -0.000002751 0.000002992 -0.000000656 -0.000004369 0.000015705 -0.000005792 -0.000013874 0.000003026 -0.000005220 0.000019056 0.000012429 0.000002805 0.000025833 0.000010699 0.000012964 0.000017889 0.000026739 0.000006378 0.000024795 0.000007997 0.000013053 -0.000028730 0.000033224 -0.000030969 0.000021709 -0.000030273 0.000013030 -0.000031445 0.000036570 -0.000095788 -0.000033127 -0.000009434 -0.000003974 0.000001225 0.000036032 0.000070938 0.000013280 0.000026290 -0.000007689 -0.000018010 0.000057818 -0.000012971 -0.000025739 0.000014117 -0.000020463 -0.000005018 0.000046355 0.000002698 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C202-24 UVIQOSKI cis-ts-water-s frequency and population ES64L-G16RevC.01 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-water-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 cis-ts-water-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-water-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 19 21 21 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 24 22 23 27 23 24 25 26 27 1.577 1.5337 1.5265 1.4198 1.5289 1.5282 1.4305 1.1007 1.0998 1.0998 1.1002 1.0982 1.0992 1.0998 1.1 1.0993 1.0987 1.0983 1.099 0.9679 3.8214 1.3455 2.1207 3.0801 2.078 2.2798 1.6646 1.7912 2.2961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 1 20 2 2 2 22 21 21 21 22 22 22 22 24 24 24 25 25 26 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 24 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 24 24 22 23 27 27 24 25 26 24 25 26 27 25 26 27 26 27 27 23 111.9916 112.6327 107.6819 109.4932 108.9896 105.7916 113.3294 110.722 105.4226 110.6374 107.9705 108.4841 111.6935 108.5251 112.681 107.3512 108.2932 108.1024 108.9173 111.3521 111.9707 107.4661 107.9813 108.995 111.3568 109.632 111.5857 107.8367 108.3596 107.9352 110.3555 109.9194 111.2294 109.2092 108.4315 107.6261 106.2933 115.6178 21.933 133.898 152.0689 106.5823 97.8393 90.7191 165.5673 70.1769 105.3888 128.6544 32.8227 107.2976 98.7601 112.6747 123.2339 96.0068 95.4288 120.0281 87.1041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 2 3 3 7 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 1 11 11 11 15 15 15 1 20 2 2 2 21 22 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 21 21 21 23 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 24 24 23 23 23 24 24 24 24 24 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 24 20 24 20 24 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 27 22 23 27 22 23 27 23 23 24 25 26 19 19 19 19 19 54.9283 179.9255 -62.9454 -69.0091 55.9882 173.1172 174.7351 -60.2677 56.8614 54.2651 172.4164 -67.9008 179.942 -61.9067 57.7761 -64.7733 53.378 173.0608 -178.6515 -60.3156 61.9981 56.0406 174.3765 -63.3098 -61.2711 57.0647 179.3785 -48.0588 -26.7506 73.634 94.9421 -168.7163 -147.4082 60.4119 179.6652 -60.8143 -64.631 54.6224 174.1429 176.7937 -63.9529 55.5676 49.3913 169.9027 -71.0002 175.8982 -63.5904 55.5068 -65.8391 54.6723 173.7695 71.443 -147.1021 -169.6076 -49.9803 91.4745 68.9691 -169.9214 -28.4665 -50.972 -6.8427 62.1904 93.7349 -134.9756 -152.3559 4.7161 -30.1017 -164.361 -64.0419 93.1993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.06617 0.00134 0.00196 0.00203 0.00272 0.00311 0.00350 0.00450 0.00581 0.00719 0.01456 0.02220 0.02297 0.02807 0.03480 0.04126 0.04162 0.04240 0.04289 0.04330 0.04337 0.04421 0.04483 0.04600 0.04721 0.04751 0.06233 0.06304 0.06655 0.07026 0.07431 0.07939 0.10545 0.11164 0.11572 0.11691 0.11919 0.12126 0.12455 0.12897 0.13598 0.13696 0.13938 0.14272 0.14412 0.14684 0.15431 0.16123 0.16659 0.17559 0.18676 0.20666 0.24266 0.27102 0.27586 0.28125 0.29173 0.33064 0.34014 0.34291 0.34378 0.34430 0.34473 0.34563 0.34641 0.34725 0.34763 0.34868 0.34945 0.35013 0.35111 0.36941 0.51912 0.57715 0.72790 Angle between quadratic step and forces= 67.66 degrees. 1 2 0.00068134 0.00000085 0.00000108 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.98008 2.89825 2.88470 2.68304 2.88929 2.88797 2.70322 2.08010 2.07831 2.07837 2.07912 2.07530 2.07728 2.07834 2.07862 2.07747 2.07617 2.07544 2.07673 1.82906 7.22142 2.54260 4.00753 5.82050 3.92689 4.30824 3.14555 3.38484 4.33902 1.95462 1.96581 1.87940 1.91102 1.90223 1.84641 1.97797 1.93246 1.83997 1.93099 1.88444 1.89341 1.94942 1.89412 1.96665 1.87363 1.89007 1.88674 1.90096 1.94346 1.95426 1.87564 1.88463 1.90232 1.94354 1.91344 1.94754 1.88210 1.89123 1.88382 1.92607 1.91846 1.94132 1.90606 1.89249 1.87843 1.85517 2.01791 0.38280 2.33696 2.65410 1.86021 1.70762 1.58335 2.88970 1.22482 1.83938 2.24544 0.57287 1.87270 1.72369 1.96654 2.15084 1.67564 1.66555 2.09489 1.52025 0.95868 3.14029 -1.09861 -1.20444 0.97718 3.02147 3.04970 -1.05187 0.99242 0.94711 3.00923 -1.18509 3.14058 -1.08048 1.00838 -1.13051 0.93162 3.02048 -3.11806 -1.05271 1.08207 0.97809 3.04344 -1.10496 -1.06938 0.99597 3.13074 -0.83878 -0.46689 1.28516 1.65705 -2.94466 -2.57276 1.05439 3.13575 -1.06141 -1.12802 0.95334 3.03937 3.08563 -1.11619 0.96984 0.86204 2.96536 -1.23919 3.07000 -1.10986 0.96878 -1.14911 0.95421 3.03285 1.24692 -2.56742 -2.96021 -0.87232 1.59653 1.20374 -2.96569 -0.49683 -0.88963 -0.11943 1.08543 1.63598 -2.35577 -2.65911 0.08231 -0.52537 -2.86864 -1.11774 1.62663 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00167 0.00020 -0.00102 -0.00043 -0.00060 0.00033 0.00002 0.00004 0.00011 -0.00000 0.00000 -0.00012 -0.00010 0.00029 -0.00006 0.00011 0.00001 -0.00002 -0.00002 0.00002 -0.00010 0.00021 0.00000 -0.00011 0.00001 -0.00009 -0.00002 0.00008 -0.00007 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00005 0.00008 -0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00000 0.00003 0.00002 0.00001 0.00002 0.00006 0.00155 -0.00060 0.00031 0.00015 -0.00041 -0.00011 0.00039 0.00026 0.00012 0.00012 0.00007 -0.00034 -0.00030 0.00007 0.00063 0.00005 -0.00010 -0.00056 0.00012 0.00015 0.00021 0.00009 0.00029 0.00035 0.00022 0.00043 0.00049 0.00036 -0.00082 -0.00068 -0.00078 -0.00090 -0.00076 -0.00085 -0.00086 -0.00072 -0.00081 -0.00098 -0.00094 -0.00104 -0.00090 -0.00086 -0.00096 -0.00116 -0.00112 -0.00121 -0.00288 -0.00106 -0.00279 -0.00096 -0.00279 -0.00097 0.00147 0.00142 0.00144 0.00140 0.00134 0.00136 0.00152 0.00147 0.00148 -0.00005 -0.00005 -0.00004 0.00008 0.00009 0.00009 0.00003 0.00003 0.00004 0.00093 -0.00011 -0.00008 0.00081 -0.00023 -0.00020 0.00088 -0.00016 -0.00013 0.00135 0.00351 0.00076 -0.00008 0.00084 -0.00035 -0.00047 -0.00050 -0.00057 -0.00036 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00167 0.00020 -0.00103 -0.00043 -0.00060 0.00033 0.00002 0.00004 0.00011 -0.00000 0.00000 -0.00012 -0.00010 0.00029 -0.00006 0.00011 0.00001 -0.00002 -0.00002 0.00002 -0.00010 0.00021 0.00000 -0.00011 0.00001 -0.00009 -0.00002 0.00008 -0.00007 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00005 0.00008 -0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00000 0.00003 0.00002 0.00001 0.00002 0.00006 0.00155 -0.00060 0.00031 0.00015 -0.00041 -0.00011 0.00039 0.00026 0.00012 0.00012 0.00007 -0.00034 -0.00030 0.00007 0.00063 0.00005 -0.00010 -0.00056 0.00012 0.00015 0.00021 0.00009 0.00029 0.00035 0.00022 0.00043 0.00049 0.00036 -0.00082 -0.00068 -0.00078 -0.00090 -0.00076 -0.00085 -0.00086 -0.00072 -0.00081 -0.00098 -0.00094 -0.00104 -0.00090 -0.00086 -0.00096 -0.00116 -0.00112 -0.00121 -0.00288 -0.00106 -0.00279 -0.00096 -0.00279 -0.00097 0.00147 0.00142 0.00144 0.00140 0.00134 0.00136 0.00152 0.00147 0.00148 -0.00005 -0.00005 -0.00004 0.00008 0.00009 0.00009 0.00003 0.00003 0.00004 0.00093 -0.00011 -0.00008 0.00081 -0.00023 -0.00020 0.00088 -0.00016 -0.00013 0.00135 0.00351 0.00076 -0.00008 0.00084 -0.00035 -0.00047 -0.00050 -0.00057 -0.00036 2.98005 2.89823 2.88468 2.68307 2.88928 2.88798 2.70327 2.08008 2.07831 2.07836 2.07911 2.07531 2.07727 2.07833 2.07861 2.07748 2.07616 2.07544 2.07674 1.82904 7.21975 2.54280 4.00650 5.82006 3.92629 4.30857 3.14557 3.38487 4.33913 1.95462 1.96581 1.87928 1.91092 1.90251 1.84636 1.97808 1.93247 1.83995 1.93097 1.88446 1.89331 1.94963 1.89412 1.96654 1.87364 1.88998 1.88672 1.90104 1.94339 1.95422 1.87566 1.88465 1.90231 1.94352 1.91339 1.94762 1.88210 1.89123 1.88382 1.92602 1.91845 1.94132 1.90609 1.89251 1.87844 1.85519 2.01797 0.38435 2.33636 2.65441 1.86037 1.70720 1.58323 2.89008 1.22508 1.83950 2.24557 0.57293 1.87236 1.72339 1.96661 2.15146 1.67568 1.66545 2.09432 1.52038 0.95883 3.14051 -1.09852 -1.20415 0.97753 3.02169 3.05013 -1.05138 0.99278 0.94628 3.00855 -1.18587 3.13968 -1.08123 1.00753 -1.13137 0.93090 3.01967 -3.11904 -1.05365 1.08103 0.97719 3.04258 -1.10592 -1.07054 0.99485 3.12953 -0.84167 -0.46794 1.28237 1.65609 -2.94745 -2.57372 1.05586 3.13717 -1.05997 -1.12663 0.95468 3.04073 3.08715 -1.11472 0.97132 0.86199 2.96531 -1.23923 3.07009 -1.10978 0.96887 -1.14908 0.95425 3.03289 1.24785 -2.56753 -2.96029 -0.87151 1.59630 1.20354 -2.96481 -0.49700 -0.88976 -0.11808 1.08893 1.63674 -2.35585 -2.65827 0.08196 -0.52584 -2.86915 -1.11831 1.62628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.002799 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.025382e-07 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1282.4695226216 27 27 27 1.00e+00 60 F 0.000000 1.576992 0.000000 1.533685 2.578854 0.000000 2.193598 2.800679 1.100741 0.000000 2.152570 3.516755 1.099794 1.772918 0.000000 2.205142 2.923244 1.099824 1.783597 1.780682 0.000000 1.526517 2.582620 2.498986 3.473144 2.732944 2.762269 0.000000 2.151684 3.525814 2.688567 3.712615 2.458351 3.026221 1.100222 0.000000 2.181069 2.847369 3.467610 4.336817 3.713650 3.803725 1.098200 1.772522 0.000000 2.189567 2.870495 2.793892 3.806280 3.157383 2.606267 1.099248 1.779198 1.788921 0.000000 2.595051 1.528948 3.049415 3.308221 4.093068 2.816316 3.195543 4.175880 3.609913 2.917420 0.000000 2.864292 2.184496 3.400380 3.944517 4.309141 2.984913 2.899187 3.888211 3.259607 2.308902 1.099810 0.000000 3.540656 2.162791 4.060997 4.149696 5.129968 3.853252 4.166380 5.195064 4.403511 3.896357 1.099956 1.777803 0.000000 2.870725 2.187005 2.730729 2.827006 3.792522 2.271762 3.625261 4.434839 4.286155 3.284723 1.099349 1.783205 1.778544 0.000000 2.554987 1.528249 3.921492 4.225905 4.700367 4.311756 3.015499 4.012177 2.680310 3.404090 2.514024 2.816177 2.709747 3.479951 0.000000 2.711418 2.170410 4.163075 4.430028 4.762855 4.779557 3.198195 4.007805 2.707464 3.877177 3.470943 3.795210 3.742982 4.327833 1.098661 0.000000 3.506318 2.164586 4.728809 4.864149 5.602524 5.047989 4.070672 5.091752 3.740518 4.335193 2.785534 3.223896 2.526807 3.762501 1.098274 1.790884 0.000000 2.900386 2.181640 4.296097 4.824004 5.000405 4.520861 2.782330 3.811823 2.228307 2.979043 2.741003 2.594607 2.995374 3.785042 1.098961 1.782764 1.773377 0.000000 1.419804 2.421337 2.405235 2.729531 2.592121 3.375240 2.350690 2.594977 2.596544 3.330589 3.796679 4.168025 4.579722 4.120155 2.907303 2.493392 3.839365 3.436106 0.000000 1.929703 2.442342 2.646666 2.567666 2.982312 3.658471 3.183677 3.512911 3.432977 4.063002 3.869505 4.469349 4.513217 4.119469 3.014167 2.580107 3.741454 3.794865 0.967896 0.000000 2.394371 1.430483 2.923980 2.577690 3.851836 3.454378 3.771049 4.540305 4.082928 4.173257 2.394482 3.362223 2.676136 2.638720 2.401671 2.710319 2.614804 3.363940 2.719854 2.200489 0.000000 3.171246 2.554543 3.036301 2.253036 3.928448 3.481717 4.641396 5.264252 5.163225 4.955569 3.046254 4.090187 3.298790 2.786000 3.730761 4.030192 3.860770 4.644407 3.508500 2.860552 1.345486 0.000000 4.438269 3.450229 4.829878 4.163866 5.659181 5.390703 5.828066 6.555039 6.000906 6.279327 4.175330 5.218230 3.980425 4.332810 3.861355 3.932816 3.543107 4.934521 4.349769 3.526191 2.120691 2.078022 0.000000 4.616360 4.182625 5.252638 4.721322 5.746202 6.138904 5.892567 6.389985 5.869931 6.674327 5.451502 6.324594 5.534546 5.765259 4.212994 3.662781 4.207672 5.267447 3.821413 2.945840 3.133095 3.468448 2.279823 0.000000 6.069147 5.097029 6.315665 5.512425 7.102191 6.847431 7.484519 8.182345 7.657443 7.923054 5.671510 6.738521 5.326148 5.719378 5.444305 5.473804 4.972983 6.507538 5.902696 5.014096 3.755701 3.377873 1.664555 3.020636 0.000000 4.257885 3.605703 4.049693 3.129486 4.852286 4.491528 5.748430 6.338796 6.235754 6.082804 4.036134 5.114121 4.090721 3.727822 4.618511 4.839495 4.571419 5.597907 4.414596 3.632016 2.264808 1.127270 1.791178 3.399166 2.569645 0.000000 5.224942 3.748068 5.903534 5.525091 6.899666 6.172861 6.275473 7.239130 6.243824 6.468186 3.934864 4.812343 3.190537 4.406649 3.637729 4.097185 2.761960 4.470813 5.501156 4.949624 3.080074 3.525292 2.296110 4.025863 2.960753 3.549179 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7676612 0.3229792 0.2876261 1 -1525.81261912 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=1554409998. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 4.02D+02 5.04D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 4.87D+02 3.44D+00. 81 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 1.92D+01 4.31D-01. 81 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 3.03D-01 4.96D-02. 81 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 9.93D-04 3.28D-03. 77 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 1.88D-06 1.04D-04. 21 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 2.42D-09 3.66D-06. 3 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 2.99D-12 1.22D-07. 3 vectors produced by pass 8 Test12= 3.28D-14 1.19D-09 XBig12= 3.73D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 84 vectors. Isotropic polarizability for W= 0.000000 164.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5443.500S Wed Jun 8 19:31:01 2022 -1106.7900 -0.0021 -0.0008 -0.0001 9.1655 20.8072 25.7378 55.9287 60.6170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1106.7900 44.3598 58.1270 71.3488 88.6784 112.4556 116.7144 159.2324 185.6917 200.5969 213.9864 234.0812 241.9757 252.7018 256.5823 260.0108 287.0833 310.8514 348.1403 360.3150 372.8917 381.5122 400.7731 409.2733 449.0583 453.3480 513.8553 548.7887 573.0845 601.0521 695.8964 873.5133 887.1889 922.7747 925.2638 928.9577 972.0800 992.2596 994.3792 1004.6333 1056.8198 1094.8546 1116.1618 1175.8561 1196.5729 1198.6971 1249.8573 1260.1496 1345.1794 1374.2465 1378.2856 1388.2712 1397.5068 1441.1183 1446.3464 1449.3122 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0.000012975 0.000017919 0.000026741 0.000006389 0.000024794 0.000008000 0.000013050 -0.000028693 0.000033241 -0.000030994 0.000021704 -0.000030276 0.000013012 -0.000031451 0.000036634 -0.000095687 -0.000033137 -0.000009408 -0.000003985 0.000001469 0.000036208 0.000071340 0.000013277 0.000026289 -0.000007694 -0.000018191 0.000057616 -0.000013242 -0.000025767 0.000014140 -0.000020533 -0.000005001 0.000046349 0.000002687 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-water-s.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 cis-ts-water-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-water-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1282.4695226216 27 27 27 1.00e+00 60 F 0.000000 1.576992 0.000000 1.533685 2.578854 0.000000 2.193598 2.800679 1.100741 0.000000 2.152570 3.516755 1.099794 1.772918 0.000000 2.205142 2.923244 1.099824 1.783597 1.780682 0.000000 1.526517 2.582620 2.498986 3.473144 2.732944 2.762269 0.000000 2.151684 3.525814 2.688567 3.712615 2.458351 3.026221 1.100222 0.000000 2.181069 2.847369 3.467610 4.336817 3.713650 3.803725 1.098200 1.772522 0.000000 2.189567 2.870495 2.793892 3.806280 3.157383 2.606267 1.099248 1.779198 1.788921 0.000000 2.595051 1.528948 3.049415 3.308221 4.093068 2.816316 3.195543 4.175880 3.609913 2.917420 0.000000 2.864292 2.184496 3.400380 3.944517 4.309141 2.984913 2.899187 3.888211 3.259607 2.308902 1.099810 0.000000 3.540656 2.162791 4.060997 4.149696 5.129968 3.853252 4.166380 5.195064 4.403511 3.896357 1.099956 1.777803 0.000000 2.870725 2.187005 2.730729 2.827006 3.792522 2.271762 3.625261 4.434839 4.286155 3.284723 1.099349 1.783205 1.778544 0.000000 2.554987 1.528249 3.921492 4.225905 4.700367 4.311756 3.015499 4.012177 2.680310 3.404090 2.514024 2.816177 2.709747 3.479951 0.000000 2.711418 2.170410 4.163075 4.430028 4.762855 4.779557 3.198195 4.007805 2.707464 3.877177 3.470943 3.795210 3.742982 4.327833 1.098661 0.000000 3.506318 2.164586 4.728809 4.864149 5.602524 5.047989 4.070672 5.091752 3.740518 4.335193 2.785534 3.223896 2.526807 3.762501 1.098274 1.790884 0.000000 2.900386 2.181640 4.296097 4.824004 5.000405 4.520861 2.782330 3.811823 2.228307 2.979043 2.741003 2.594607 2.995374 3.785042 1.098961 1.782764 1.773377 0.000000 1.419804 2.421337 2.405235 2.729531 2.592121 3.375240 2.350690 2.594977 2.596544 3.330589 3.796679 4.168025 4.579722 4.120155 2.907303 2.493392 3.839365 3.436106 0.000000 1.929703 2.442342 2.646666 2.567666 2.982312 3.658471 3.183677 3.512911 3.432977 4.063002 3.869505 4.469349 4.513217 4.119469 3.014167 2.580107 3.741454 3.794865 0.967896 0.000000 2.394371 1.430483 2.923980 2.577690 3.851836 3.454378 3.771049 4.540305 4.082928 4.173257 2.394482 3.362223 2.676136 2.638720 2.401671 2.710319 2.614804 3.363940 2.719854 2.200489 0.000000 3.171246 2.554543 3.036301 2.253036 3.928448 3.481717 4.641396 5.264252 5.163225 4.955569 3.046254 4.090187 3.298790 2.786000 3.730761 4.030192 3.860770 4.644407 3.508500 2.860552 1.345486 0.000000 4.438269 3.450229 4.829878 4.163866 5.659181 5.390703 5.828066 6.555039 6.000906 6.279327 4.175330 5.218230 3.980425 4.332810 3.861355 3.932816 3.543107 4.934521 4.349769 3.526191 2.120691 2.078022 0.000000 4.616360 4.182625 5.252638 4.721322 5.746202 6.138904 5.892567 6.389985 5.869931 6.674327 5.451502 6.324594 5.534546 5.765259 4.212994 3.662781 4.207672 5.267447 3.821413 2.945840 3.133095 3.468448 2.279823 0.000000 6.069147 5.097029 6.315665 5.512425 7.102191 6.847431 7.484519 8.182345 7.657443 7.923054 5.671510 6.738521 5.326148 5.719378 5.444305 5.473804 4.972983 6.507538 5.902696 5.014096 3.755701 3.377873 1.664555 3.020636 0.000000 4.257885 3.605703 4.049693 3.129486 4.852286 4.491528 5.748430 6.338796 6.235754 6.082804 4.036134 5.114121 4.090721 3.727822 4.618511 4.839495 4.571419 5.597907 4.414596 3.632016 2.264808 1.127270 1.791178 3.399166 2.569645 0.000000 5.224942 3.748068 5.903534 5.525091 6.899666 6.172861 6.275473 7.239130 6.243824 6.468186 3.934864 4.812343 3.190537 4.406649 3.637729 4.097185 2.761960 4.470813 5.501156 4.949624 3.080074 3.525292 2.296110 4.025863 2.960753 3.549179 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7676612 0.3229792 0.2876261 2 -1525.81261912 -0.0000 PT2816.300S Wed Jun 8 19:31:51 2022 GINC-C202-24 UVIQOSKI 2022-06-08T00:00:00.000 0 cis-ts-water-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1525.8126191 S2=0. S2-1=0. S2A=0. RMSD=9.961e-09 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.4496580878 -0.5250940382 -0.4308868661 0 -0.0757438464 -0.6803322385 -0.7996050118 0 2.0866717729 -1.8659119153 -0.0453844173 0 1.9379030056 -2.6266845748 -0.8268719203 0 3.1707564618 -1.7183660993 0.0665868075 0 1.6962395861 -2.2639282719 0.9026442181 0 1.6839238651 0.489735878 0.6851296689 0 2.7647467273 0.5672511089 0.8756608927 0 1.3272242647 1.4882031166 0.398996058 0 1.1946792251 0.1901380043 1.622800469 0 -0.899168096 -1.3516626353 0.2999266605 0 -0.867831009 -0.7721684307 1.2341565026 0 -1.9500428191 -1.4233954756 -0.0169644184 0 -0.5390644254 -2.3686788781 0.511048243 0 -0.6811607533 0.671246103 -1.176768726 0 -0.0464630552 1.1819602781 -1.9139152776 0 -1.6836476396 0.5267802664 -1.6014524436 0 -0.7831729249 1.3211547663 -0.296469601 0 2.1183416317 -0.0067743397 -1.5710840714 0 1.8283079375 -0.5428127464 -2.322992494 0 -0.1042787955 -1.5274760315 -1.9519135332 0 0.1286033215 -2.8373314325 -2.1528555066 0 -0.9408576422 -2.1524903962 -3.7976721167 0 0.5022239765 -0.8071936972 -4.9401623747 0 -1.5452709758 -3.0235417826 -5.0809094523 0 -0.1181858006 -3.5322943923 -3.0054158104 0 -2.9866252006 -1.4423451355 -3.034358389 Gaussian 16 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-water-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 cis-ts-water-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-water-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1282.4695226216 27 27 27 1.00e+00 60 F 0.000000 1.576992 0.000000 1.533685 2.578854 0.000000 2.193598 2.800679 1.100741 0.000000 2.152570 3.516755 1.099794 1.772918 0.000000 2.205142 2.923244 1.099824 1.783597 1.780682 0.000000 1.526517 2.582620 2.498986 3.473144 2.732944 2.762269 0.000000 2.151684 3.525814 2.688567 3.712615 2.458351 3.026221 1.100222 0.000000 2.181069 2.847369 3.467610 4.336817 3.713650 3.803725 1.098200 1.772522 0.000000 2.189567 2.870495 2.793892 3.806280 3.157383 2.606267 1.099248 1.779198 1.788921 0.000000 2.595051 1.528948 3.049415 3.308221 4.093068 2.816316 3.195543 4.175880 3.609913 2.917420 0.000000 2.864292 2.184496 3.400380 3.944517 4.309141 2.984913 2.899187 3.888211 3.259607 2.308902 1.099810 0.000000 3.540656 2.162791 4.060997 4.149696 5.129968 3.853252 4.166380 5.195064 4.403511 3.896357 1.099956 1.777803 0.000000 2.870725 2.187005 2.730729 2.827006 3.792522 2.271762 3.625261 4.434839 4.286155 3.284723 1.099349 1.783205 1.778544 0.000000 2.554987 1.528249 3.921492 4.225905 4.700367 4.311756 3.015499 4.012177 2.680310 3.404090 2.514024 2.816177 2.709747 3.479951 0.000000 2.711418 2.170410 4.163075 4.430028 4.762855 4.779557 3.198195 4.007805 2.707464 3.877177 3.470943 3.795210 3.742982 4.327833 1.098661 0.000000 3.506318 2.164586 4.728809 4.864149 5.602524 5.047989 4.070672 5.091752 3.740518 4.335193 2.785534 3.223896 2.526807 3.762501 1.098274 1.790884 0.000000 2.900386 2.181640 4.296097 4.824004 5.000405 4.520861 2.782330 3.811823 2.228307 2.979043 2.741003 2.594607 2.995374 3.785042 1.098961 1.782764 1.773377 0.000000 1.419804 2.421337 2.405235 2.729531 2.592121 3.375240 2.350690 2.594977 2.596544 3.330589 3.796679 4.168025 4.579722 4.120155 2.907303 2.493392 3.839365 3.436106 0.000000 1.929703 2.442342 2.646666 2.567666 2.982312 3.658471 3.183677 3.512911 3.432977 4.063002 3.869505 4.469349 4.513217 4.119469 3.014167 2.580107 3.741454 3.794865 0.967896 0.000000 2.394371 1.430483 2.923980 2.577690 3.851836 3.454378 3.771049 4.540305 4.082928 4.173257 2.394482 3.362223 2.676136 2.638720 2.401671 2.710319 2.614804 3.363940 2.719854 2.200489 0.000000 3.171246 2.554543 3.036301 2.253036 3.928448 3.481717 4.641396 5.264252 5.163225 4.955569 3.046254 4.090187 3.298790 2.786000 3.730761 4.030192 3.860770 4.644407 3.508500 2.860552 1.345486 0.000000 4.438269 3.450229 4.829878 4.163866 5.659181 5.390703 5.828066 6.555039 6.000906 6.279327 4.175330 5.218230 3.980425 4.332810 3.861355 3.932816 3.543107 4.934521 4.349769 3.526191 2.120691 2.078022 0.000000 4.616360 4.182625 5.252638 4.721322 5.746202 6.138904 5.892567 6.389985 5.869931 6.674327 5.451502 6.324594 5.534546 5.765259 4.212994 3.662781 4.207672 5.267447 3.821413 2.945840 3.133095 3.468448 2.279823 0.000000 6.069147 5.097029 6.315665 5.512425 7.102191 6.847431 7.484519 8.182345 7.657443 7.923054 5.671510 6.738521 5.326148 5.719378 5.444305 5.473804 4.972983 6.507538 5.902696 5.014096 3.755701 3.377873 1.664555 3.020636 0.000000 4.257885 3.605703 4.049693 3.129486 4.852286 4.491528 5.748430 6.338796 6.235754 6.082804 4.036134 5.114121 4.090721 3.727822 4.618511 4.839495 4.571419 5.597907 4.414596 3.632016 2.264808 1.127270 1.791178 3.399166 2.569645 0.000000 5.224942 3.748068 5.903534 5.525091 6.899666 6.172861 6.275473 7.239130 6.243824 6.468186 3.934864 4.812343 3.190537 4.406649 3.637729 4.097185 2.761960 4.470813 5.501156 4.949624 3.080074 3.525292 2.296110 4.025863 2.960753 3.549179 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7676612 0.3229792 0.2876261 1 -1525.81261912 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C H H H C H H H C H H H C H H H O H O H Mo Cl O O Cl 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 1 17 1 95 35 17 17 35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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16.7934 12.4515 -1.8883 -9.2629 11.7468 -743.1312 -663.9876 -302.5397 -11.3420 0.8852 1.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-24 UVIQOSKI 2022-06-08T00:00:00.000 0 cis-ts-water-sNBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8126191 S2=0. S2-1=0. S2A=0. RMSD=3.154e-09 Dipole=-0.3001569,0.120566,0.8027854 Quadrupole=-2.2621926,-2.0829479,4.3451405,-3.6350458,-1.0924798,-2.0624034 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.4496580878 -0.5250940382 -0.4308868661 0 -0.0757438464 -0.6803322385 -0.7996050118 0 2.0866717729 -1.8659119153 -0.0453844173 0 1.9379030056 -2.6266845748 -0.8268719203 0 3.1707564618 -1.7183660993 0.0665868075 0 1.6962395861 -2.2639282719 0.9026442181 0 1.6839238651 0.489735878 0.6851296689 0 2.7647467273 0.5672511089 0.8756608927 0 1.3272242647 1.4882031166 0.398996058 0 1.1946792251 0.1901380043 1.622800469 0 -0.899168096 -1.3516626353 0.2999266605 0 -0.867831009 -0.7721684307 1.2341565026 0 -1.9500428191 -1.4233954756 -0.0169644184 0 -0.5390644254 -2.3686788781 0.511048243 0 -0.6811607533 0.671246103 -1.176768726 0 -0.0464630552 1.1819602781 -1.9139152776 0 -1.6836476396 0.5267802664 -1.6014524436 0 -0.7831729249 1.3211547663 -0.296469601 0 2.1183416317 -0.0067743397 -1.5710840714 0 1.8283079375 -0.5428127464 -2.322992494 0 -0.1042787955 -1.5274760315 -1.9519135332 0 0.1286033215 -2.8373314325 -2.1528555066 0 -0.9408576422 -2.1524903962 -3.7976721167 0 0.5022239765 -0.8071936972 -4.9401623747 0 -1.5452709758 -3.0235417826 -5.0809094523 0 -0.1181858006 -3.5322943923 -3.0054158104 0 -2.9866252006 -1.4423451355 -3.034358389 Gaussian 16 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-water-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 cis-ts-water-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-water-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1282.4695226216 27 27 27 1.00e+00 60 F 0.000000 1.576992 0.000000 1.533685 2.578854 0.000000 2.193598 2.800679 1.100741 0.000000 2.152570 3.516755 1.099794 1.772918 0.000000 2.205142 2.923244 1.099824 1.783597 1.780682 0.000000 1.526517 2.582620 2.498986 3.473144 2.732944 2.762269 0.000000 2.151684 3.525814 2.688567 3.712615 2.458351 3.026221 1.100222 0.000000 2.181069 2.847369 3.467610 4.336817 3.713650 3.803725 1.098200 1.772522 0.000000 2.189567 2.870495 2.793892 3.806280 3.157383 2.606267 1.099248 1.779198 1.788921 0.000000 2.595051 1.528948 3.049415 3.308221 4.093068 2.816316 3.195543 4.175880 3.609913 2.917420 0.000000 2.864292 2.184496 3.400380 3.944517 4.309141 2.984913 2.899187 3.888211 3.259607 2.308902 1.099810 0.000000 3.540656 2.162791 4.060997 4.149696 5.129968 3.853252 4.166380 5.195064 4.403511 3.896357 1.099956 1.777803 0.000000 2.870725 2.187005 2.730729 2.827006 3.792522 2.271762 3.625261 4.434839 4.286155 3.284723 1.099349 1.783205 1.778544 0.000000 2.554987 1.528249 3.921492 4.225905 4.700367 4.311756 3.015499 4.012177 2.680310 3.404090 2.514024 2.816177 2.709747 3.479951 0.000000 2.711418 2.170410 4.163075 4.430028 4.762855 4.779557 3.198195 4.007805 2.707464 3.877177 3.470943 3.795210 3.742982 4.327833 1.098661 0.000000 3.506318 2.164586 4.728809 4.864149 5.602524 5.047989 4.070672 5.091752 3.740518 4.335193 2.785534 3.223896 2.526807 3.762501 1.098274 1.790884 0.000000 2.900386 2.181640 4.296097 4.824004 5.000405 4.520861 2.782330 3.811823 2.228307 2.979043 2.741003 2.594607 2.995374 3.785042 1.098961 1.782764 1.773377 0.000000 1.419804 2.421337 2.405235 2.729531 2.592121 3.375240 2.350690 2.594977 2.596544 3.330589 3.796679 4.168025 4.579722 4.120155 2.907303 2.493392 3.839365 3.436106 0.000000 1.929703 2.442342 2.646666 2.567666 2.982312 3.658471 3.183677 3.512911 3.432977 4.063002 3.869505 4.469349 4.513217 4.119469 3.014167 2.580107 3.741454 3.794865 0.967896 0.000000 2.394371 1.430483 2.923980 2.577690 3.851836 3.454378 3.771049 4.540305 4.082928 4.173257 2.394482 3.362223 2.676136 2.638720 2.401671 2.710319 2.614804 3.363940 2.719854 2.200489 0.000000 3.171246 2.554543 3.036301 2.253036 3.928448 3.481717 4.641396 5.264252 5.163225 4.955569 3.046254 4.090187 3.298790 2.786000 3.730761 4.030192 3.860770 4.644407 3.508500 2.860552 1.345486 0.000000 4.438269 3.450229 4.829878 4.163866 5.659181 5.390703 5.828066 6.555039 6.000906 6.279327 4.175330 5.218230 3.980425 4.332810 3.861355 3.932816 3.543107 4.934521 4.349769 3.526191 2.120691 2.078022 0.000000 4.616360 4.182625 5.252638 4.721322 5.746202 6.138904 5.892567 6.389985 5.869931 6.674327 5.451502 6.324594 5.534546 5.765259 4.212994 3.662781 4.207672 5.267447 3.821413 2.945840 3.133095 3.468448 2.279823 0.000000 6.069147 5.097029 6.315665 5.512425 7.102191 6.847431 7.484519 8.182345 7.657443 7.923054 5.671510 6.738521 5.326148 5.719378 5.444305 5.473804 4.972983 6.507538 5.902696 5.014096 3.755701 3.377873 1.664555 3.020636 0.000000 4.257885 3.605703 4.049693 3.129486 4.852286 4.491528 5.748430 6.338796 6.235754 6.082804 4.036134 5.114121 4.090721 3.727822 4.618511 4.839495 4.571419 5.597907 4.414596 3.632016 2.264808 1.127270 1.791178 3.399166 2.569645 0.000000 5.224942 3.748068 5.903534 5.525091 6.899666 6.172861 6.275473 7.239130 6.243824 6.468186 3.934864 4.812343 3.190537 4.406649 3.637729 4.097185 2.761960 4.470813 5.501156 4.949624 3.080074 3.525292 2.296110 4.025863 2.960753 3.549179 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s22s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7676612 0.3229792 0.2876261 1 -1525.81261912 -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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.517571 -101.510835 -19.208872 -19.189375 -19.137703 -19.113918 -10.240074 -10.229101 -10.170679 -10.164684 -10.164343 -10.163250 -9.494107 -9.487272 -7.256293 -7.251922 -7.250438 -7.249485 -7.245236 -7.243467 -2.740756 -1.749525 -1.740372 -1.729205 -1.031873 -1.009036 -0.977788 -0.956872 -0.842134 -0.833339 -0.794929 -0.745922 -0.696883 -0.678991 -0.623909 -0.577265 -0.541473 -0.495449 -0.484004 -0.469245 -0.465940 -0.460727 -0.452447 -0.448986 -0.443147 -0.438822 -0.420527 -0.413462 -0.400743 -0.399375 -0.393284 -0.381429 -0.378557 -0.374698 -0.371863 -0.365050 -0.357239 -0.354923 -0.353317 -0.351213 -0.342080 -0.327781 -0.302998 -0.293619 -0.264862 -0.152335 -0.142135 -0.128912 -0.108070 -0.003911 0.032987 0.058534 0.063039 0.069816 0.098358 0.103772 0.106477 0.119136 0.122869 0.129089 0.134451 0.147501 0.151079 0.158989 0.170398 0.184722 0.189061 0.192403 0.206775 0.211180 0.226922 0.232566 0.247242 0.250732 0.266161 0.272372 0.277338 0.290377 0.302581 0.331839 0.348214 0.377565 0.404622 0.410855 0.422392 0.451540 0.471125 0.486061 0.494191 0.500047 0.521436 0.551317 0.562333 0.574991 0.584643 0.587613 0.612571 0.620783 0.625135 0.631948 0.646979 0.651996 0.668788 0.669246 0.677101 0.682664 0.690853 0.696622 0.703829 0.705142 0.712267 0.714079 0.716514 0.717811 0.725579 0.731515 0.734520 0.742696 0.750766 0.756221 0.769578 0.775667 0.780251 0.790414 0.800755 0.805787 0.822661 0.829412 0.848039 0.893878 0.901877 0.936318 0.976824 0.995139 1.003455 1.011473 1.026579 1.036453 1.052167 1.059503 1.075274 1.103166 1.128344 1.145345 1.153435 1.167162 1.170173 1.182572 1.210337 1.222748 1.236407 1.269848 1.276697 1.295417 1.308207 1.315371 1.337002 1.350728 1.355734 1.370815 1.399169 1.436266 1.449516 1.481049 1.497855 1.511893 1.515500 1.534275 1.539625 1.549361 1.555534 1.568830 1.588935 1.596255 1.622449 1.663985 1.681402 1.688071 1.715392 1.725962 1.729693 1.750142 1.756439 1.778880 1.793082 1.818294 1.825618 1.829803 1.840404 1.848249 1.850002 1.857006 1.864880 1.883381 1.888423 1.915363 1.952366 1.957669 1.993179 2.014823 2.018228 2.058572 2.078516 2.121835 2.141733 2.163145 2.194108 2.204301 2.226550 2.247384 2.267660 2.308483 2.389588 2.407542 2.414304 2.438380 2.478607 2.490904 2.506333 2.536173 2.555135 2.573604 2.581769 2.586483 2.622606 2.659193 2.687176 2.697921 2.727458 2.738821 2.768838 2.774039 2.802415 2.819476 2.823641 2.836430 2.866785 2.874472 2.898713 2.915714 2.923520 2.940358 2.958456 2.968820 2.998567 3.001264 3.022391 3.065901 3.086210 3.130146 3.188603 3.285435 3.440112 3.511407 3.676976 3.826188 39.469624 136.955299 136.955045 28.751435 28.752656 28.747009 28.748894 15.744018 15.743645 15.736167 15.735926 15.735893 15.735452 21.653910 21.653617 20.541573 20.552988 20.553735 20.541758 20.552446 20.553485 1.439515 1.930664 1.945420 1.962531 2.598345 2.803996 3.111600 3.319674 3.167063 3.206005 1.745507 1.605762 1.395104 1.478597 1.639700 1.728372 1.566491 1.707715 1.832009 1.487976 1.920909 1.663384 2.007306 2.070509 1.617293 1.270702 1.978166 1.682608 1.167636 1.278368 1.944713 1.503224 1.314941 1.721321 1.468974 2.007973 1.691043 1.593760 2.263227 2.110809 2.301455 2.071222 2.218923 2.150983 2.162426 2.453941 2.642359 2.674051 2.616879 2.097575 1.447045 0.727911 0.699728 0.718753 0.819909 0.970463 1.019996 1.108167 1.011745 0.944157 1.005190 1.086311 1.064256 1.082656 0.927960 1.070146 1.168975 1.054558 1.486854 1.513123 1.530816 1.703753 1.435359 1.637762 1.614989 1.655717 1.672536 2.096217 1.697448 1.408967 1.506013 1.420492 1.476111 1.830535 1.772280 1.757405 1.942056 1.938474 2.093707 2.003518 1.933213 1.987620 2.229309 2.397466 2.515763 2.393485 2.191882 2.125506 2.400237 2.342581 2.208970 2.565645 2.370925 2.352466 2.184772 2.461358 2.465929 2.596350 2.394148 2.483751 2.470805 2.389658 2.367449 2.337347 2.370982 2.664147 2.352383 2.390459 2.358031 2.589614 2.485238 2.600160 2.376019 2.367094 2.576914 2.640215 2.628648 2.778035 2.270791 3.946205 2.395913 3.296311 3.639450 3.669970 2.768710 3.030336 3.399318 2.796342 2.747368 3.264825 3.760130 3.645460 3.122818 3.384806 3.530008 3.353150 3.187082 2.908933 2.785054 3.052808 2.747578 3.044525 3.128707 2.816311 2.498363 3.131955 3.338846 3.493469 2.944797 2.861360 2.839733 3.068422 2.733018 3.172056 2.816696 2.489332 3.496709 2.391431 2.469562 2.675420 3.006082 2.767776 3.412161 3.148680 3.342915 3.794097 3.097413 3.495668 3.054894 2.859085 2.868518 2.983673 2.909517 2.976614 3.029527 3.034297 3.004246 3.062411 3.021150 3.020736 3.039241 3.050807 3.076628 3.317590 3.252673 3.553488 3.267226 3.324239 3.144789 3.673370 3.489365 3.209663 3.537577 3.340337 3.257078 3.289236 3.467587 3.383326 3.583076 3.695005 3.727149 3.558658 3.857164 3.699994 3.624748 3.728404 3.739333 3.715465 3.760172 4.122254 4.007322 4.238698 4.250162 4.090074 4.075332 4.344903 4.439783 4.516055 4.436468 4.527509 4.499655 4.508906 4.549228 4.436799 4.567913 4.598095 4.797928 4.636280 4.615165 4.570841 4.650816 4.650452 4.669031 4.645898 4.658316 4.671298 4.632769 4.885744 4.928652 4.786385 4.834219 5.072301 5.293086 5.480513 5.364717 5.829338 8.615551 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 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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 26 O 17 1.3761 1.7101 0.1466 2.1999 -113.4401 -111.3058 -110.9856 5.3495 5.2873 -1.0191 -1.5296 0.6047 0.9249 5.3495 5.2873 -1.0191 -43.6292 -8.6139 2.7387 -28.7866 12.8479 4.0004 -21.4330 -0.0396 6.6802 -6.8572 -3284.6970 -1104.9390 -723.3851 25.4767 16.7937 12.4515 -1.8883 -9.2630 11.7467 -743.1313 -663.9876 -302.5397 -11.3420 0.8852 1.0354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-24 UVIQOSKI 2022-06-08T00:00:00.000 0 cis-ts-water-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8126191 S2=0. S2-1=0. S2A=0. RMSD=9.685e-09 Dipole=-0.300148,0.120565,0.8027965 Quadrupole=-2.2621861,-2.0829047,4.3450908,-3.63507,-1.0925152,-2.0624397 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.4496580878 -0.5250940382 -0.4308868661 0 -0.0757438464 -0.6803322385 -0.7996050118 0 2.0866717729 -1.8659119153 -0.0453844173 0 1.9379030056 -2.6266845748 -0.8268719203 0 3.1707564618 -1.7183660993 0.0665868075 0 1.6962395861 -2.2639282719 0.9026442181 0 1.6839238651 0.489735878 0.6851296689 0 2.7647467273 0.5672511089 0.8756608927 0 1.3272242647 1.4882031166 0.398996058 0 1.1946792251 0.1901380043 1.622800469 0 -0.899168096 -1.3516626353 0.2999266605 0 -0.867831009 -0.7721684307 1.2341565026 0 -1.9500428191 -1.4233954756 -0.0169644184 0 -0.5390644254 -2.3686788781 0.511048243 0 -0.6811607533 0.671246103 -1.176768726 0 -0.0464630552 1.1819602781 -1.9139152776 0 -1.6836476396 0.5267802664 -1.6014524436 0 -0.7831729249 1.3211547663 -0.296469601 0 2.1183416317 -0.0067743397 -1.5710840714 0 1.8283079375 -0.5428127464 -2.322992494 0 -0.1042787955 -1.5274760315 -1.9519135332 0 0.1286033215 -2.8373314325 -2.1528555066 0 -0.9408576422 -2.1524903962 -3.7976721167 0 0.5022239765 -0.8071936972 -4.9401623747 0 -1.5452709758 -3.0235417826 -5.0809094523 0 -0.1181858006 -3.5322943923 -3.0054158104 0 -2.9866252006 -1.4423451355 -3.034358389