Gaussian 16 GINC-C205-2 UVIQOSKI cis-5-s-new optimization ES64L-G16RevC.01 16-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 FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 302.90779999999995 0 1 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4.1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHO1HO1HMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/249535/uviqoski.JwXq9W3IQ8/Gau-126206.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/249535/uviqoski.JwXq9W3IQ8/" Mem=211Gb NProcShared=64 Chk=cis-5-s-new.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-5-s-new optimization Add virtual bond connecting atoms C2 and C1 Dist= 3.71D+00. Add virtual bond connecting atoms H22 and H4 Dist= 3.94D+00. Add virtual bond connecting atoms Mo23 and O19 Dist= 4.57D+00. Add virtual bond connecting atoms Mo23 and O21 Dist= 4.45D+00. Add virtual bond connecting atoms Mo23 and O26 Dist= 4.48D+00. 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 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 1.9628 1.5333 1.5278 1.24 1.5252 1.5309 1.2791 1.0988 1.1015 1.0992 2.0872 1.0999 1.0971 1.1006 1.1004 1.0996 1.0976 1.0976 1.0995 1.0991 2.4178 0.9676 2.3532 0.9668 2.3446 1.6796 2.3713 2.293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 112.0327 113.5918 101.5884 109.1099 113.9863 106.3278 114.6832 112.5438 101.0219 109.7807 105.8702 112.5177 112.0678 108.8308 111.5551 109.2742 107.6369 107.3466 102.269 109.3952 111.3846 111.0727 107.8445 108.038 108.9931 110.5146 109.7222 111.9116 107.9401 108.6644 107.9707 112.0723 109.203 110.3173 108.1294 108.9023 108.1122 128.2242 127.1761 109.186 65.932 93.5809 146.7805 71.8528 106.2716 159.5125 95.1101 88.2101 95.5764 102.959 85.2169 89.9594 80.9456 102.3904 108.7635 116.6254 124.9019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 26 26 23 23 27 27 19 19 -1 -2 178.1244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7793 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 D71 D72 D73 D74 D75 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 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 25 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 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 23 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 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 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 22 31.0985 157.5433 -82.2381 -93.104 33.3408 153.5594 153.1483 -80.4069 39.8117 47.0035 167.9729 -73.7711 173.6691 -65.3615 52.8945 -67.6578 53.3117 171.5676 177.5041 -63.3685 58.3303 51.7339 170.8613 -67.4399 -71.6198 47.5076 169.2064 -30.5269 90.1621 -149.591 59.4278 178.3427 -61.8243 -68.4289 50.486 170.319 169.8789 -71.2062 48.6268 47.6522 167.4399 -73.8751 176.6871 -63.5252 55.1598 -65.6875 54.1003 172.7853 -39.2112 -159.0579 81.026 76.6998 -44.0131 -160.2836 -126.755 13.5752 -166.5381 -46.1606 -82.763 102.4577 23.5684 23.2453 175.2044 94.4619 -81.7819 -69.3967 75.1036 133.4541 -8.5896 68.234 -73.8096 -131.1878 86.7686 -27.2298 -169.2734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1271.1771930787 27 1.00e+00 60 F Berny optimization. local minimum Step number 33 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00183 0.00231 0.00282 0.00306 0.00363 0.00526 0.00598 0.00887 0.01269 0.01678 0.01967 0.02639 0.03016 0.03471 0.03890 0.04086 0.04202 0.04255 0.04267 0.04331 0.04410 0.04458 0.04541 0.04699 0.04875 0.05266 0.06215 0.06370 0.06740 0.07233 0.07974 0.08157 0.09224 0.09409 0.10982 0.11159 0.11346 0.11561 0.11795 0.12003 0.12617 0.13163 0.13631 0.13759 0.13956 0.14426 0.14455 0.15338 0.16056 0.17031 0.17519 0.20724 0.23757 0.26236 0.27236 0.28699 0.29794 0.33384 0.34018 0.34111 0.34261 0.34484 0.34492 0.34559 0.34714 0.34760 0.35149 0.35234 0.35320 0.35481 0.44692 0.49728 0.53543 0.66347 -3.81149553e-09 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 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 A58 A59 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 D71 D72 D73 D74 D75 3.01147 2.89446 2.88787 2.66362 2.88078 2.89307 2.69320 2.07297 2.07950 2.07753 5.16639 2.07834 2.07344 2.07988 2.07942 2.07809 2.07376 2.07468 2.07794 2.07674 3.66820 1.83296 3.55469 1.83243 4.47561 3.18030 4.41765 4.32052 1.96291 1.97835 1.79979 1.90679 1.92275 1.88933 2.00032 1.96836 1.80566 1.92042 1.88596 1.87363 1.95618 1.89498 1.94103 1.88911 1.90028 1.88004 1.78638 1.90745 1.94810 1.93714 1.88316 1.88417 1.90195 1.92793 1.91601 1.94974 1.88453 1.89694 1.88705 1.95444 1.90561 1.92697 1.88812 1.90045 1.88666 2.15035 2.15823 1.07716 1.33295 1.53207 2.62640 1.34648 1.83427 2.85946 1.59430 1.63164 1.68339 1.76651 1.39068 1.58262 1.34283 1.79539 1.85863 1.89711 1.92133 3.18075 2.96745 0.51978 2.73530 -1.52920 -1.65406 0.56147 2.58015 2.59058 -1.47708 0.54160 0.87308 2.95896 -1.25867 3.08580 -1.11150 0.95406 -1.12406 0.96182 3.02738 3.10560 -1.09595 1.02948 0.90169 2.98332 -1.17443 -1.19231 0.88933 3.01475 -0.45025 1.64831 -2.55090 1.04113 3.11742 -1.07260 -1.19876 0.87752 2.97069 3.04378 -1.16312 0.93005 0.84238 2.93297 -1.27836 3.09970 -1.09290 0.97896 -1.13516 0.95543 3.02729 -0.54135 -2.66885 1.54364 1.29886 -0.79047 -2.82951 -2.38664 0.15930 -2.92611 -1.02266 -1.53127 1.78447 0.26472 0.46764 2.93276 1.58895 -1.55079 -2.51425 1.71541 -2.98058 -0.95103 1.99070 -2.26293 -1.40861 0.62094 0.40987 2.43942 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -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 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00015 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00005 0.00006 0.00008 0.00007 0.00007 0.00006 0.00006 0.00006 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00008 0.00002 0.00002 0.00003 0.00001 0.00008 -0.00017 -0.00020 -0.00017 -0.00020 -0.00016 -0.00019 -0.00018 -0.00021 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00005 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-0.00003 -0.00004 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00004 0.00006 -0.00004 -0.00005 -0.00004 -0.00010 -0.00001 -0.00001 -0.00013 -0.00007 0.00002 -0.00001 -0.00004 -0.00008 -0.00008 -0.00009 0.00003 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00004 0.00003 -0.00000 -0.00000 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00014 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00019 0.00000 -0.00003 -0.00004 -0.00006 0.00007 -0.00003 0.00003 0.00002 0.00004 -0.00002 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00010 0.00001 -0.00007 -0.00003 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 -0.00003 -0.00004 -0.00002 0.00013 0.00013 0.00012 0.00015 0.00016 0.00014 0.00013 0.00014 0.00012 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00009 -0.00008 -0.00008 -0.00009 -0.00002 -0.00001 -0.00013 -0.00006 0.00001 0.00000 0.00004 -0.00006 -0.00007 -0.00006 0.00004 0.00006 -0.00015 -0.00019 -0.00014 -0.00018 -0.00015 -0.00019 -0.00016 -0.00020 3.01147 2.89448 2.88787 2.66361 2.88078 2.89307 2.69324 2.07300 2.07950 2.07753 5.16657 2.07834 2.07344 2.07988 2.07942 2.07809 2.07376 2.07467 2.07794 2.07674 3.66819 1.83296 3.55467 1.83244 4.47558 3.18029 4.41779 4.32052 1.96291 1.97836 1.79979 1.90681 1.92275 1.88930 2.00033 1.96837 1.80566 1.92040 1.88595 1.87364 1.95617 1.89497 1.94104 1.88913 1.90029 1.88002 1.78644 1.90744 1.94810 1.93715 1.88316 1.88417 1.90195 1.92792 1.91601 1.94974 1.88452 1.89694 1.88705 1.95444 1.90560 1.92697 1.88812 1.90045 1.88666 2.15037 2.15822 1.07698 1.33295 1.53204 2.62636 1.34642 1.83435 2.85944 1.59433 1.63166 1.68343 1.76648 1.39062 1.58262 1.34284 1.79538 1.85863 1.89714 1.92122 3.18077 2.96738 0.51975 2.73526 -1.52923 -1.65412 0.56140 2.58009 2.59055 -1.47712 0.54157 0.87321 2.95910 -1.25855 3.08596 -1.11134 0.95420 -1.12393 0.96196 3.02750 3.10560 -1.09595 1.02949 0.90167 2.98330 -1.17445 -1.19232 0.88931 3.01475 -0.45022 1.64834 -2.55087 1.04109 3.11735 -1.07266 -1.19881 0.87745 2.97063 3.04374 -1.16318 0.93000 0.84238 2.93297 -1.27836 3.09971 -1.09289 0.97897 -1.13518 0.95541 3.02727 -0.54134 -2.66885 1.54367 1.29876 -0.79055 -2.82959 -2.38672 0.15928 -2.92612 -1.02279 -1.53133 1.78448 0.26472 0.46768 2.93270 1.58888 -1.55086 -2.51421 1.71547 -2.98073 -0.95122 1.99056 -2.26311 -1.40876 0.62075 0.40971 2.43922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000321 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.463898e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 1.5936 1.5317 1.5282 1.4095 1.5244 1.5309 1.4252 1.097 1.1004 1.0994 2.7339 1.0998 1.0972 1.1006 1.1004 1.0997 1.0974 1.0979 1.0996 1.099 1.9411 0.97 1.8811 0.9697 2.3684 1.6829 2.3377 2.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 112.4662 113.3512 103.1205 109.2512 110.1653 108.2506 114.6098 112.7785 103.4565 110.032 108.0577 107.3511 112.0806 108.5743 111.2125 108.2379 108.8782 107.7181 102.352 109.2887 111.618 110.9901 107.8972 107.9551 108.9734 110.4621 109.7793 111.7116 107.9757 108.6864 108.1201 111.981 109.1834 110.4072 108.1813 108.8877 108.0975 123.2062 123.6572 61.7168 76.3723 87.7811 150.4815 77.1478 105.096 163.8351 91.3465 93.4861 96.4511 101.2135 79.68 90.6776 76.9386 102.8683 106.4918 108.6963 110.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 26 23 27 19 -1 182.2438 -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 D70 D71 D72 D73 D74 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 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 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 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 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 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 29.7811 156.7214 -87.6167 -94.7704 32.1698 147.8317 148.4291 -84.6307 31.0312 50.0238 169.5361 -72.1164 176.8035 -63.6841 54.6634 -64.404 55.1084 173.4558 177.9376 -62.7932 58.9847 51.6628 170.9319 -67.2901 -68.3144 50.9548 172.7327 -25.7972 94.4414 -146.1558 59.6526 178.6148 -61.4553 -68.6839 50.2783 170.2082 174.396 -66.6418 53.288 48.2649 168.0468 -73.2444 177.5998 -62.6183 56.0905 -65.04 54.7419 173.4507 -31.0173 -152.9139 88.4441 74.419 -45.2903 -162.1191 -136.7442 9.1274 -167.6538 -58.5942 -87.7352 102.2427 15.1671 26.7938 168.0346 91.0401 -88.8538 -144.0557 98.2859 -170.7748 -54.4902 114.0588 -129.6566 -80.7072 35.5774 23.4838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4.1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHO1HO1HMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962800 0.000000 1.533320 2.908896 0.000000 2.196461 3.002662 1.098808 0.000000 2.157433 3.872848 1.101451 1.794318 0.000000 2.190380 3.234715 1.099205 1.774127 1.772964 0.000000 1.527808 2.930378 2.493817 3.468086 2.761050 2.699830 0.000000 2.158708 3.900709 2.655156 3.709870 2.465952 2.892945 1.099886 0.000000 2.181779 3.161361 3.459663 4.336581 3.714199 3.757708 1.097099 1.775645 0.000000 2.180550 3.112819 2.809856 3.782642 3.238404 2.569481 1.100631 1.780684 1.789131 0.000000 2.946023 1.525184 3.263061 3.181020 4.358363 3.155441 3.795077 4.721243 4.253109 3.570031 0.000000 3.135086 2.171066 3.369228 3.558600 4.413657 2.938588 3.573774 4.477675 4.099674 3.042827 1.100445 0.000000 3.913969 2.160393 4.338488 4.160852 5.432499 4.245295 4.720576 5.708412 5.019267 4.473619 1.099628 1.779220 0.000000 3.176402 2.186369 3.006602 2.615206 4.087747 2.901402 4.252611 5.019328 4.887221 4.094312 1.097562 1.785686 1.777235 0.000000 2.915557 1.530940 4.183231 4.468260 5.039749 4.423369 3.262674 4.338148 3.004841 3.368291 2.500073 2.818786 2.660523 3.467116 0.000000 3.017369 2.193451 4.479338 4.843592 5.162541 4.895859 3.212462 4.190767 2.649604 3.593216 3.472491 3.801531 3.705974 4.339949 1.097553 0.000000 3.877585 2.158722 5.037148 5.147061 5.957113 5.261282 4.355415 5.430205 4.085661 4.407034 2.758859 3.235741 2.463288 3.715460 1.099530 1.778935 0.000000 3.226975 2.172597 4.406312 4.866819 5.246868 4.406044 3.131839 4.221530 2.877047 2.917152 2.707504 2.579390 2.908401 3.763465 1.099063 1.787211 1.779964 0.000000 1.239954 2.523463 2.331167 2.728887 2.585531 3.252609 2.221901 2.595914 2.449374 3.167698 3.809894 4.208995 4.639835 4.006271 3.276539 3.007003 4.157821 3.843749 0.000000 3.978910 4.353173 3.565137 2.703973 3.759909 4.464240 5.431150 5.623429 5.973549 6.071353 4.868882 5.665294 5.492080 4.260389 5.684824 5.791815 6.084197 6.478239 3.601464 0.000000 2.539393 1.279056 3.294985 3.016797 4.171233 3.883559 3.824909 4.654549 4.015638 4.224459 2.242565 3.191049 2.609451 2.472560 2.340852 2.713213 2.590640 3.262845 2.596685 3.497452 0.000000 3.055016 4.117623 2.557049 2.087200 2.413117 3.577225 4.311071 4.285524 4.923394 5.042097 4.821761 5.388800 5.670025 4.364236 5.401463 5.395041 6.059393 6.043182 2.649484 1.572508 3.639919 0.000000 3.330640 3.288060 4.107315 3.841126 4.475754 5.083290 4.536652 5.009380 4.521482 5.371543 4.530860 5.370526 4.956623 4.592466 3.936384 3.602227 4.278441 4.926051 2.417800 2.935234 2.353243 3.030054 0.000000 4.685796 5.338865 5.342165 5.250837 5.226169 6.423034 5.531439 5.599920 5.396078 6.572316 6.673156 7.374569 7.220259 6.700428 5.828442 5.192365 6.315637 6.701127 3.471455 3.959509 4.622957 3.650483 2.344597 0.000000 4.650070 4.238590 5.100195 4.497600 5.532355 6.024079 6.016807 6.508901 6.104154 6.746241 5.126981 6.129549 5.343103 4.959609 5.009548 4.879807 5.057416 6.059546 3.932096 2.720745 3.010465 3.611196 1.679598 3.175593 0.000000 3.385034 4.043144 3.181411 2.572454 3.257258 4.204815 4.759953 4.893908 5.233048 5.516549 4.817105 5.547459 5.523155 4.383748 5.275167 5.238913 5.793588 6.057101 2.810217 0.967575 3.288174 0.966831 2.371270 3.192630 2.681495 0.000000 4.622601 4.098444 5.842044 5.799982 6.282150 6.682544 5.372306 6.008924 4.886356 6.153787 5.459437 6.227387 5.573610 5.904120 3.854668 3.144038 3.899622 4.851757 3.769637 5.197903 3.441530 5.256588 2.292966 3.278292 3.119533 4.659197 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:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4.1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHO1HO1HMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6750081 0.3685592 0.3253263 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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.593601 0.000000 1.531682 2.598293 0.000000 2.193765 2.792204 1.096968 0.000000 2.151919 3.533259 1.100422 1.780405 0.000000 2.184780 2.955648 1.099383 1.786727 1.776494 0.000000 1.528197 2.608739 2.494985 3.469240 2.743821 2.709718 0.000000 2.157626 3.552466 2.655115 3.698270 2.444355 2.912409 1.099808 0.000000 2.185125 2.896707 3.462048 4.336979 3.701764 3.765119 1.097219 1.776274 0.000000 2.179851 2.858425 2.809303 3.796676 3.214305 2.575623 1.100626 1.779682 1.789005 0.000000 2.624277 1.524442 2.904519 2.910427 3.995896 2.779941 3.499327 4.396679 4.015545 3.300100 0.000000 2.876064 2.169703 3.051721 3.347443 4.070863 2.566666 3.300748 4.168443 3.894550 2.768036 1.100382 0.000000 3.566829 2.160507 3.976993 3.866905 5.069119 3.865465 4.395035 5.368044 4.733802 4.166577 1.099677 1.779611 0.000000 2.907912 2.183099 2.649558 2.311527 3.728242 2.536098 4.015037 4.735236 4.700100 3.892162 1.097388 1.785740 1.778816 0.000000 2.602407 1.530944 3.917724 4.285987 4.732729 4.164813 2.898926 3.969856 2.641845 3.055337 2.503319 2.824127 2.664292 3.467638 0.000000 2.784171 2.192564 4.277843 4.708048 4.904375 4.707555 2.903527 3.854887 2.305548 3.353343 3.474613 3.809913 3.706598 4.337218 1.097871 0.000000 3.538296 2.158526 4.737086 4.918675 5.633101 4.959734 3.989933 5.061822 3.718875 4.073584 2.755219 3.231811 2.459242 3.711650 1.099601 1.779834 0.000000 2.958687 2.173666 4.159012 4.709675 4.948137 4.152152 2.765389 3.850675 2.515521 2.564417 2.720643 2.595631 2.924705 3.774044 1.098965 1.787228 1.779776 0.000000 1.409528 2.355019 2.412743 2.743447 2.620630 3.365943 2.381455 2.699090 2.597558 3.341373 3.679887 4.162962 4.460682 3.871174 3.129815 2.869743 3.957181 3.777878 0.000000 4.277790 4.621803 3.984991 3.207713 4.065825 4.949408 5.670454 5.790911 6.137297 6.408105 5.241952 6.077723 5.812067 4.691692 5.864588 5.880115 6.231906 6.715641 3.573900 0.000000 2.372285 1.425181 3.172440 2.929788 3.999737 3.821293 3.686156 4.472408 3.867962 4.168411 2.387880 3.347541 2.694958 2.617442 2.382502 2.705616 2.582216 3.341714 2.363419 3.662005 0.000000 3.493892 4.349676 3.156079 2.733935 2.898767 4.201647 4.661984 4.556333 5.179410 5.483979 5.151025 5.781384 5.940496 4.726301 5.560098 5.466478 6.180051 6.270424 2.724252 1.554062 3.780729 0.000000 2.958307 2.922517 3.751059 3.516800 4.133793 4.720838 4.167637 4.631450 4.190742 5.009702 4.151872 5.001408 4.574011 4.228320 3.607493 3.335433 3.955649 4.598055 1.941127 2.803472 1.881060 2.821714 0.000000 4.395041 4.990531 4.987503 4.886963 4.833533 6.072782 5.226680 5.237014 5.154056 6.274631 6.298167 7.003529 6.864459 6.296047 5.547465 4.957620 6.059413 6.413758 3.003541 3.244962 4.207800 2.802362 2.368393 0.000000 4.302463 3.935693 4.753084 4.152151 5.213164 5.665451 5.676186 6.165440 5.788748 6.405256 4.772048 5.790019 4.961323 4.605908 4.724661 4.650368 4.751633 5.773087 3.505108 2.431877 2.553323 3.323025 1.682940 3.160980 0.000000 3.344026 3.855627 3.083186 2.429484 3.166025 4.096707 4.712431 4.825653 5.214898 5.459024 4.564654 5.323682 5.248322 4.096711 5.123593 5.140933 5.611284 5.911650 2.685918 0.969961 3.088381 0.969679 2.337720 3.015044 2.553230 0.000000 4.279472 3.877211 5.534367 5.544325 5.955113 6.366197 4.971343 5.587607 4.471014 5.779083 5.238631 5.996033 5.351020 5.705315 3.598102 2.881045 3.660350 4.590015 3.362573 4.972704 3.119625 4.975315 2.286321 3.311288 3.126246 4.606665 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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7252023 0.4240915 0.3727257 -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= 6.54D-01 3.80D-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= 5.40D-01 1.33D-01. 78 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 7.38D-03 6.81D-03. 78 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 5.38D-05 9.46D-04. 78 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 2.43D-07 6.91D-05. 78 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 5.13D-10 2.49D-06. 21 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 6.66D-13 5.47D-08. 2 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 7.56D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 491 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 0.051150759 -0.023932897 -0.024310005 0.024106699 0.020444368 0.025406206 0.012993723 0.007670776 0.020537960 0.000281904 -0.000092687 0.000496749 -0.001778624 0.002544256 -0.001817593 0.000687063 -0.001123787 0.001322897 0.027754463 0.019473045 0.006378468 -0.002032724 -0.001640935 0.002561988 -0.000965928 0.000965385 0.000896407 0.002616097 0.000141805 -0.003925598 0.019634651 -0.013426244 -0.014413891 0.003690139 0.000120752 0.002404609 -0.001796643 0.001408803 -0.000893673 -0.001314428 -0.000931630 -0.000644992 0.003657096 -0.009618035 -0.023698765 -0.001306413 0.000717115 -0.001019334 -0.000968467 -0.003147307 0.002511315 -0.000176110 0.000952358 -0.001770451 -0.122015801 0.021869687 0.018059887 0.000856795 -0.000975433 -0.001240141 -0.093796994 -0.022393532 -0.001866127 0.000349105 0.003413325 -0.000015746 0.050113261 -0.005376680 0.017578459 0.009940305 0.002015435 0.006509235 0.021208172 -0.002056405 -0.031200703 -0.007626704 0.005780856 0.001827541 0.004738604 -0.002802396 0.000325298 0.122015801 0.021765002 -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 -1525.85807849 -0.0000 PT45994.100S 2022-06-16T11:21:37.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.8580785 0. 0. 0. 4.195E-9 5.19E-6 C01 [X(C6H14Cl2Mo1O4)] -2.0081123 -1.4755025 -0.2058423 -0.000000641 0.000001125 -0.000002220 0.000008822 -0.000003332 -0.000009449 0.000007517 -0.000003414 -0.000004057 -0.000003541 -0.000000098 0.000013033 0.000007664 0.000002119 -0.000000173 0.000001724 0.000001448 0.000003744 -0.000002548 0.000001692 -0.000001799 0.000005265 0.000000270 0.000001932 0.000002629 -0.000001082 -0.000000019 0.000001974 0.000002663 0.000003198 -0.000003666 0.000003899 0.000003930 -0.000001964 0.000005341 0.000003337 -0.000005296 0.000004369 0.000001272 -0.000002753 0.000004655 0.000002841 -0.000000321 0.000004937 -0.000001231 -0.000000526 -0.000000519 -0.000000646 -0.000005437 0.000000275 -0.000000101 -0.000002931 0.000002752 0.000001568 0.000011182 -0.000002282 -0.000000247 0.000002116 -0.000003592 -0.000000342 -0.000022171 -0.000003337 0.000011856 0.000004409 -0.000005687 -0.000006733 -0.000000952 0.000007792 -0.000001820 0.000007525 -0.000005830 0.000000221 -0.000002418 -0.000004224 -0.000012183 0.000000415 -0.000003925 -0.000001675 -0.000006078 -0.000006013 -0.000004237 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C205-2 UVIQOSKI cis-5-s-new frequency and population ES64L-G16RevC.01 16-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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s-new.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 cis-5-s-new frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s-new.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 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 1.5936 1.5317 1.5282 1.4095 1.5244 1.5309 1.4252 1.097 1.1004 1.0994 2.7339 1.0998 1.0972 1.1006 1.1004 1.0997 1.0974 1.0979 1.0996 1.099 1.9411 0.97 1.8811 0.9697 2.3684 1.6829 2.3377 2.2863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 112.4662 113.3512 103.1205 109.2512 110.1653 108.2506 114.6098 112.7785 103.4565 110.032 108.0577 107.3511 112.0806 108.5743 111.2125 108.2379 108.8782 107.7181 102.352 109.2887 111.618 110.9901 107.8972 107.9551 108.9734 110.4621 109.7793 111.7116 107.9757 108.6864 108.1201 111.981 109.1834 110.4072 108.1813 108.8877 108.0975 123.2062 123.6572 61.7168 76.3723 87.7811 150.4815 77.1478 105.096 163.8351 91.3465 93.4861 96.4511 101.2135 79.68 90.6776 76.9386 102.8683 106.4918 108.6963 110.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 26 26 23 23 27 27 19 19 -1 -2 182.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0222 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 D71 D72 D73 D74 D75 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 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 25 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 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 23 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 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 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 22 29.7811 156.7214 -87.6167 -94.7704 32.1698 147.8317 148.4291 -84.6307 31.0312 50.0238 169.5361 -72.1164 176.8035 -63.6841 54.6634 -64.404 55.1084 173.4558 177.9376 -62.7932 58.9847 51.6628 170.9319 -67.2901 -68.3144 50.9548 172.7327 -25.7972 94.4414 -146.1558 59.6526 178.6148 -61.4553 -68.6839 50.2783 170.2082 174.396 -66.6418 53.288 48.2649 168.0468 -73.2444 177.5998 -62.6183 56.0905 -65.04 54.7419 173.4507 -31.0173 -152.9139 88.4441 74.419 -45.2903 -162.1191 -136.7442 9.1274 -167.6538 -58.5942 -87.7352 102.2427 15.1671 26.7938 168.0346 91.0401 -88.8538 -144.0557 98.2859 -170.7748 -54.4902 114.0588 -129.6566 -80.7072 35.5774 23.4838 139.7685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00161 0.00296 0.00306 0.00372 0.00409 0.00551 0.00634 0.00938 0.01372 0.01962 0.02204 0.02964 0.03433 0.03596 0.04026 0.04173 0.04215 0.04334 0.04361 0.04461 0.04523 0.04640 0.04684 0.04973 0.05397 0.06084 0.06695 0.06795 0.07392 0.07657 0.08215 0.08456 0.09411 0.10862 0.11463 0.11763 0.11869 0.11960 0.12159 0.12599 0.13676 0.13813 0.14143 0.14221 0.14464 0.14832 0.15063 0.15848 0.17121 0.18574 0.19421 0.22694 0.25007 0.25352 0.26544 0.28294 0.28752 0.31880 0.33683 0.34255 0.34383 0.34409 0.34527 0.34552 0.34611 0.34677 0.34813 0.34893 0.35070 0.35256 0.35420 0.50069 0.52508 0.53312 Angle between quadratic step and forces= 72.23 degrees. 1 2 0.00009216 0.00000001 0.00000001 0.00000000 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 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 A58 A59 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 D71 D72 D73 D74 D75 3.01147 2.89446 2.88787 2.66362 2.88078 2.89307 2.69320 2.07297 2.07950 2.07753 5.16639 2.07834 2.07344 2.07988 2.07942 2.07809 2.07376 2.07468 2.07794 2.07674 3.66820 1.83296 3.55469 1.83243 4.47561 3.18030 4.41765 4.32052 1.96291 1.97835 1.79979 1.90679 1.92275 1.88933 2.00032 1.96836 1.80566 1.92042 1.88596 1.87363 1.95618 1.89498 1.94103 1.88911 1.90028 1.88004 1.78638 1.90745 1.94810 1.93714 1.88316 1.88417 1.90195 1.92793 1.91601 1.94974 1.88453 1.89694 1.88705 1.95444 1.90561 1.92697 1.88812 1.90045 1.88666 2.15035 2.15823 1.07716 1.33295 1.53207 2.62640 1.34648 1.83427 2.85946 1.59430 1.63164 1.68339 1.76651 1.39068 1.58262 1.34283 1.79539 1.85863 1.89711 1.92133 3.18075 2.96745 0.51978 2.73530 -1.52920 -1.65406 0.56147 2.58015 2.59058 -1.47708 0.54160 0.87308 2.95896 -1.25867 3.08580 -1.11150 0.95406 -1.12406 0.96182 3.02738 3.10560 -1.09595 1.02948 0.90169 2.98332 -1.17443 -1.19231 0.88933 3.01475 -0.45025 1.64831 -2.55090 1.04113 3.11742 -1.07260 -1.19876 0.87752 2.97069 3.04378 -1.16312 0.93005 0.84238 2.93297 -1.27836 3.09970 -1.09290 0.97896 -1.13516 0.95543 3.02729 -0.54135 -2.66885 1.54364 1.29886 -0.79047 -2.82951 -2.38664 0.15930 -2.92611 -1.02266 -1.53127 1.78447 0.26472 0.46764 2.93276 1.58895 -1.55079 -2.51425 1.71541 -2.98058 -0.95103 1.99070 -2.26293 -1.40861 0.62094 0.40987 2.43942 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00009 0.00003 -0.00000 -0.00000 -0.00010 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00016 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00013 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00010 0.00001 -0.00003 -0.00001 -0.00005 0.00005 -0.00004 0.00003 -0.00006 0.00007 -0.00006 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00008 -0.00000 -0.00002 -0.00008 -0.00007 -0.00007 -0.00012 -0.00011 -0.00011 -0.00007 -0.00005 -0.00005 0.00013 0.00015 0.00013 0.00017 0.00019 0.00017 0.00012 0.00014 0.00012 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00007 0.00006 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 -0.00007 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00005 -0.00011 -0.00010 -0.00010 0.00003 -0.00004 0.00005 -0.00014 0.00001 0.00002 0.00000 0.00032 -0.00003 -0.00003 -0.00003 0.00008 0.00009 -0.00015 -0.00017 -0.00017 -0.00019 -0.00016 -0.00018 -0.00021 -0.00023 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00009 0.00003 -0.00000 -0.00000 -0.00010 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00016 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00013 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00010 0.00001 -0.00003 -0.00001 -0.00005 0.00005 -0.00004 0.00003 -0.00006 0.00007 -0.00006 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00008 -0.00000 -0.00002 -0.00008 -0.00007 -0.00007 -0.00012 -0.00011 -0.00011 -0.00007 -0.00005 -0.00005 0.00013 0.00015 0.00013 0.00017 0.00019 0.00017 0.00012 0.00014 0.00012 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00007 0.00006 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 -0.00007 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00005 -0.00011 -0.00010 -0.00010 0.00003 -0.00004 0.00005 -0.00014 0.00001 0.00002 0.00000 0.00032 -0.00003 -0.00003 -0.00003 0.00008 0.00009 -0.00015 -0.00017 -0.00017 -0.00019 -0.00016 -0.00018 -0.00021 -0.00023 3.01147 2.89448 2.88788 2.66360 2.88078 2.89307 2.69329 2.07300 2.07949 2.07753 5.16629 2.07834 2.07344 2.07988 2.07942 2.07809 2.07376 2.07467 2.07794 2.07674 3.66820 1.83296 3.55465 1.83244 4.47558 3.18028 4.41781 4.32050 1.96291 1.97837 1.79980 1.90680 1.92276 1.88927 2.00035 1.96838 1.80566 1.92040 1.88594 1.87362 1.95616 1.89497 1.94104 1.88913 1.90029 1.88002 1.78651 1.90743 1.94810 1.93716 1.88316 1.88417 1.90195 1.92793 1.91600 1.94974 1.88452 1.89694 1.88705 1.95445 1.90560 1.92697 1.88812 1.90044 1.88666 2.15038 2.15821 1.07706 1.33296 1.53204 2.62638 1.34643 1.83432 2.85942 1.59433 1.63158 1.68346 1.76645 1.39063 1.58266 1.34283 1.79538 1.85864 1.89713 1.92125 3.18075 2.96743 0.51970 2.73523 -1.52927 -1.65417 0.56136 2.58004 2.59051 -1.47714 0.54154 0.87321 2.95912 -1.25854 3.08598 -1.11131 0.95422 -1.12394 0.96196 3.02749 3.10562 -1.09594 1.02950 0.90168 2.98330 -1.17444 -1.19231 0.88932 3.01476 -0.45018 1.64839 -2.55084 1.04111 3.11738 -1.07263 -1.19882 0.87745 2.97062 3.04377 -1.16315 0.93002 0.84237 2.93296 -1.27837 3.09972 -1.09287 0.97899 -1.13519 0.95540 3.02726 -0.54132 -2.66885 1.54369 1.29875 -0.79056 -2.82961 -2.38661 0.15926 -2.92606 -1.02280 -1.53126 1.78450 0.26472 0.46796 2.93272 1.58891 -1.55082 -2.51417 1.71550 -2.98073 -0.95120 1.99053 -2.26312 -1.40877 0.62076 0.40966 2.43919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000357 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.731980e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 1.5936 1.5317 1.5282 1.4095 1.5244 1.5309 1.4252 1.097 1.1004 1.0994 2.7339 1.0998 1.0972 1.1006 1.1004 1.0997 1.0974 1.0979 1.0996 1.099 1.9411 0.97 1.8811 0.9697 2.3684 1.6829 2.3377 2.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 112.4662 113.3512 103.1205 109.2512 110.1653 108.2506 114.6098 112.7785 103.4565 110.032 108.0577 107.3511 112.0806 108.5743 111.2125 108.2379 108.8782 107.7181 102.352 109.2887 111.618 110.9901 107.8972 107.9551 108.9734 110.4621 109.7793 111.7116 107.9757 108.6864 108.1201 111.981 109.1834 110.4072 108.1813 108.8877 108.0975 123.2062 123.6572 61.7168 76.3723 87.7811 150.4815 77.1478 105.096 163.8351 91.3465 93.4861 96.4511 101.2135 79.68 90.6776 76.9386 102.8683 106.4918 108.6963 110.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 26 23 27 19 -1 182.2438 -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 D70 D71 D72 D73 D74 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 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 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 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 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 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 29.7811 156.7214 -87.6167 -94.7704 32.1698 147.8317 148.4291 -84.6307 31.0312 50.0238 169.5361 -72.1164 176.8035 -63.6841 54.6634 -64.404 55.1084 173.4558 177.9376 -62.7932 58.9847 51.6628 170.9319 -67.2901 -68.3144 50.9548 172.7327 -25.7972 94.4414 -146.1558 59.6526 178.6148 -61.4553 -68.6839 50.2783 170.2082 174.396 -66.6418 53.288 48.2649 168.0468 -73.2444 177.5998 -62.6183 56.0905 -65.04 54.7419 173.4507 -31.0173 -152.9139 88.4441 74.419 -45.2903 -162.1191 -136.7442 9.1274 -167.6538 -58.5942 -87.7352 102.2427 15.1671 26.7938 168.0346 91.0401 -88.8538 -144.0557 98.2859 -170.7748 -54.4902 114.0588 -129.6566 -80.7072 35.5774 23.4838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1331.0063835977 27 27 27 1.00e+00 60 F 0.000000 1.593601 0.000000 1.531682 2.598293 0.000000 2.193765 2.792204 1.096968 0.000000 2.151919 3.533259 1.100422 1.780405 0.000000 2.184780 2.955648 1.099383 1.786727 1.776494 0.000000 1.528197 2.608739 2.494985 3.469240 2.743821 2.709718 0.000000 2.157626 3.552466 2.655115 3.698270 2.444355 2.912409 1.099808 0.000000 2.185125 2.896707 3.462048 4.336979 3.701764 3.765119 1.097219 1.776274 0.000000 2.179851 2.858425 2.809303 3.796676 3.214305 2.575623 1.100626 1.779682 1.789005 0.000000 2.624277 1.524442 2.904519 2.910427 3.995896 2.779941 3.499327 4.396679 4.015545 3.300100 0.000000 2.876064 2.169703 3.051721 3.347443 4.070863 2.566666 3.300748 4.168443 3.894550 2.768036 1.100382 0.000000 3.566829 2.160507 3.976993 3.866905 5.069119 3.865465 4.395035 5.368044 4.733802 4.166577 1.099677 1.779611 0.000000 2.907912 2.183099 2.649558 2.311527 3.728242 2.536098 4.015037 4.735236 4.700100 3.892162 1.097388 1.785740 1.778816 0.000000 2.602407 1.530944 3.917724 4.285987 4.732729 4.164813 2.898926 3.969856 2.641845 3.055337 2.503319 2.824127 2.664292 3.467638 0.000000 2.784171 2.192564 4.277843 4.708048 4.904375 4.707555 2.903527 3.854887 2.305548 3.353343 3.474613 3.809913 3.706598 4.337218 1.097871 0.000000 3.538296 2.158526 4.737086 4.918675 5.633101 4.959734 3.989933 5.061822 3.718875 4.073584 2.755219 3.231811 2.459242 3.711650 1.099601 1.779834 0.000000 2.958687 2.173666 4.159012 4.709675 4.948137 4.152152 2.765389 3.850675 2.515521 2.564417 2.720643 2.595631 2.924705 3.774044 1.098965 1.787228 1.779776 0.000000 1.409528 2.355019 2.412743 2.743447 2.620630 3.365943 2.381455 2.699090 2.597558 3.341373 3.679887 4.162962 4.460682 3.871174 3.129815 2.869743 3.957181 3.777878 0.000000 4.277790 4.621803 3.984991 3.207713 4.065825 4.949408 5.670454 5.790911 6.137297 6.408105 5.241952 6.077723 5.812067 4.691692 5.864588 5.880115 6.231906 6.715641 3.573900 0.000000 2.372285 1.425181 3.172440 2.929788 3.999737 3.821293 3.686156 4.472408 3.867962 4.168411 2.387880 3.347541 2.694958 2.617442 2.382502 2.705616 2.582216 3.341714 2.363419 3.662005 0.000000 3.493892 4.349676 3.156079 2.733935 2.898767 4.201647 4.661984 4.556333 5.179410 5.483979 5.151025 5.781384 5.940496 4.726301 5.560098 5.466478 6.180051 6.270424 2.724252 1.554062 3.780729 0.000000 2.958307 2.922517 3.751059 3.516800 4.133793 4.720838 4.167637 4.631450 4.190742 5.009702 4.151872 5.001408 4.574011 4.228320 3.607493 3.335433 3.955649 4.598055 1.941127 2.803472 1.881060 2.821714 0.000000 4.395041 4.990531 4.987503 4.886963 4.833533 6.072782 5.226680 5.237014 5.154056 6.274631 6.298167 7.003529 6.864459 6.296047 5.547465 4.957620 6.059413 6.413758 3.003541 3.244962 4.207800 2.802362 2.368393 0.000000 4.302463 3.935693 4.753084 4.152151 5.213164 5.665451 5.676186 6.165440 5.788748 6.405256 4.772048 5.790019 4.961323 4.605908 4.724661 4.650368 4.751633 5.773087 3.505108 2.431877 2.553323 3.323025 1.682940 3.160980 0.000000 3.344026 3.855627 3.083186 2.429484 3.166025 4.096707 4.712431 4.825653 5.214898 5.459024 4.564654 5.323682 5.248322 4.096711 5.123593 5.140933 5.611284 5.911650 2.685918 0.969961 3.088381 0.969679 2.337720 3.015044 2.553230 0.000000 4.279472 3.877211 5.534367 5.544325 5.955113 6.366197 4.971343 5.587607 4.471014 5.779083 5.238631 5.996033 5.351020 5.705315 3.598102 2.881045 3.660350 4.590015 3.362573 4.972704 3.119625 4.975315 2.286321 3.311288 3.126246 4.606665 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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7252023 0.4240915 0.3727257 1 -1525.85807849 -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=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= 3. 81 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 5.21D+02 6.77D+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= 3.19D+02 2.04D+00. 81 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 8.03D+00 3.51D-01. 81 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 7.82D-02 2.78D-02. 81 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 2.35D-04 1.37D-03. 76 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 4.65D-07 4.73D-05. 18 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 5.80D-10 1.88D-06. 3 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 6.34D-13 6.01D-08. 2 vectors produced by pass 8 Test12= 3.28D-14 1.19D-09 XBig12= 8.14D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 84 vectors. Isotropic polarizability for W= 0.000000 171.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5346.800S 2022-06-16T11:23:11.000 -9.3869 -0.0020 -0.0017 -0.0009 0.8220 7.2130 35.9995 96.3275 106.7626 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 35.9755 96.3171 106.7577 130.7692 134.6274 161.1545 170.2886 190.4766 203.9049 227.7629 239.0941 240.8601 251.8993 259.6492 288.5316 304.9036 307.5549 311.0858 323.3735 337.1425 347.0741 363.7764 384.2078 389.9958 466.0540 505.0024 530.0098 531.2032 560.4538 616.2277 635.2738 658.7702 727.5572 889.0944 895.4986 930.1818 934.6428 964.2641 982.7707 992.4409 1001.8847 1016.8029 1148.7261 1161.0749 1178.6547 1219.0062 1238.6720 1254.8274 1374.5463 1377.7509 1384.6767 1394.5191 1435.5888 1445.0958 1447.8443 1450.5639 1464.2909 1470.0897 1471.2189 1484.3883 1586.5465 3057.3840 3058.9790 3061.1904 3064.3926 3147.2274 3150.6595 3152.4952 3159.8827 3172.4150 3173.2577 3176.2989 3180.2308 3772.0643 3869.1306 4.3689 11.1858 6.3692 2.6119 5.3193 2.7305 5.9144 2.8986 3.4797 3.7968 1.4953 1.8708 3.4935 1.2897 2.0643 2.3444 1.8193 1.7646 1.8917 3.7053 5.8416 2.2893 3.7784 6.3556 3.6401 3.7005 2.0765 1.7861 3.5850 3.4800 4.4349 1.2136 3.2652 3.2967 2.9816 1.4151 1.4760 2.2215 2.6530 1.2796 1.6388 3.5761 2.2844 2.3103 3.1403 3.0836 2.9968 3.2100 1.3984 1.2965 1.2826 1.2439 1.0494 1.0484 1.0468 1.0483 1.0453 1.0608 1.0571 1.0512 1.0848 1.0371 1.0373 1.0375 1.0367 1.1040 1.1040 1.1033 1.1041 1.1042 1.1045 1.1038 1.1037 1.0449 1.0833 0.0033 0.0611 0.0428 0.0263 0.0568 0.0418 0.1010 0.0620 0.0852 0.1160 0.0504 0.0639 0.1306 0.0512 0.1013 0.1284 0.1014 0.1006 0.1165 0.2481 0.4146 0.1785 0.3286 0.5695 0.4658 0.5560 0.3437 0.2969 0.6635 0.7786 1.0545 0.3103 1.0183 1.5354 1.4087 0.7214 0.7596 1.2170 1.5097 0.7426 0.9692 2.1784 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-0.000000602 -0.000005432 0.000000231 -0.000000145 -0.000002973 0.000002746 0.000001589 0.000011191 -0.000002248 -0.000000220 0.000002092 -0.000003591 -0.000000327 -0.000022157 -0.000003372 0.000011695 0.000004405 -0.000005673 -0.000006720 -0.000000497 0.000007801 -0.000002036 0.000007468 -0.000005850 0.000000168 -0.000002604 -0.000004238 -0.000011859 0.000000442 -0.000003924 -0.000001692 -0.000006082 -0.000005986 -0.000004251 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;26;25/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s-new.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 cis-5-s-new wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s-new.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1331.0063835977 27 27 27 1.00e+00 60 F 0.000000 1.593601 0.000000 1.531682 2.598293 0.000000 2.193765 2.792204 1.096968 0.000000 2.151919 3.533259 1.100422 1.780405 0.000000 2.184780 2.955648 1.099383 1.786727 1.776494 0.000000 1.528197 2.608739 2.494985 3.469240 2.743821 2.709718 0.000000 2.157626 3.552466 2.655115 3.698270 2.444355 2.912409 1.099808 0.000000 2.185125 2.896707 3.462048 4.336979 3.701764 3.765119 1.097219 1.776274 0.000000 2.179851 2.858425 2.809303 3.796676 3.214305 2.575623 1.100626 1.779682 1.789005 0.000000 2.624277 1.524442 2.904519 2.910427 3.995896 2.779941 3.499327 4.396679 4.015545 3.300100 0.000000 2.876064 2.169703 3.051721 3.347443 4.070863 2.566666 3.300748 4.168443 3.894550 2.768036 1.100382 0.000000 3.566829 2.160507 3.976993 3.866905 5.069119 3.865465 4.395035 5.368044 4.733802 4.166577 1.099677 1.779611 0.000000 2.907912 2.183099 2.649558 2.311527 3.728242 2.536098 4.015037 4.735236 4.700100 3.892162 1.097388 1.785740 1.778816 0.000000 2.602407 1.530944 3.917724 4.285987 4.732729 4.164813 2.898926 3.969856 2.641845 3.055337 2.503319 2.824127 2.664292 3.467638 0.000000 2.784171 2.192564 4.277843 4.708048 4.904375 4.707555 2.903527 3.854887 2.305548 3.353343 3.474613 3.809913 3.706598 4.337218 1.097871 0.000000 3.538296 2.158526 4.737086 4.918675 5.633101 4.959734 3.989933 5.061822 3.718875 4.073584 2.755219 3.231811 2.459242 3.711650 1.099601 1.779834 0.000000 2.958687 2.173666 4.159012 4.709675 4.948137 4.152152 2.765389 3.850675 2.515521 2.564417 2.720643 2.595631 2.924705 3.774044 1.098965 1.787228 1.779776 0.000000 1.409528 2.355019 2.412743 2.743447 2.620630 3.365943 2.381455 2.699090 2.597558 3.341373 3.679887 4.162962 4.460682 3.871174 3.129815 2.869743 3.957181 3.777878 0.000000 4.277790 4.621803 3.984991 3.207713 4.065825 4.949408 5.670454 5.790911 6.137297 6.408105 5.241952 6.077723 5.812067 4.691692 5.864588 5.880115 6.231906 6.715641 3.573900 0.000000 2.372285 1.425181 3.172440 2.929788 3.999737 3.821293 3.686156 4.472408 3.867962 4.168411 2.387880 3.347541 2.694958 2.617442 2.382502 2.705616 2.582216 3.341714 2.363419 3.662005 0.000000 3.493892 4.349676 3.156079 2.733935 2.898767 4.201647 4.661984 4.556333 5.179410 5.483979 5.151025 5.781384 5.940496 4.726301 5.560098 5.466478 6.180051 6.270424 2.724252 1.554062 3.780729 0.000000 2.958307 2.922517 3.751059 3.516800 4.133793 4.720838 4.167637 4.631450 4.190742 5.009702 4.151872 5.001408 4.574011 4.228320 3.607493 3.335433 3.955649 4.598055 1.941127 2.803472 1.881060 2.821714 0.000000 4.395041 4.990531 4.987503 4.886963 4.833533 6.072782 5.226680 5.237014 5.154056 6.274631 6.298167 7.003529 6.864459 6.296047 5.547465 4.957620 6.059413 6.413758 3.003541 3.244962 4.207800 2.802362 2.368393 0.000000 4.302463 3.935693 4.753084 4.152151 5.213164 5.665451 5.676186 6.165440 5.788748 6.405256 4.772048 5.790019 4.961323 4.605908 4.724661 4.650368 4.751633 5.773087 3.505108 2.431877 2.553323 3.323025 1.682940 3.160980 0.000000 3.344026 3.855627 3.083186 2.429484 3.166025 4.096707 4.712431 4.825653 5.214898 5.459024 4.564654 5.323682 5.248322 4.096711 5.123593 5.140933 5.611284 5.911650 2.685918 0.969961 3.088381 0.969679 2.337720 3.015044 2.553230 0.000000 4.279472 3.877211 5.534367 5.544325 5.955113 6.366197 4.971343 5.587607 4.471014 5.779083 5.238631 5.996033 5.351020 5.705315 3.598102 2.881045 3.660350 4.590015 3.362573 4.972704 3.119625 4.975315 2.286321 3.311288 3.126246 4.606665 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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7252023 0.4240915 0.3727257 3 -1525.85807849 -0.0000 PT4342S 2022-06-16T11:24:26.000 GINC-C205-2 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-5-s-new wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1525.8580785 S2=0. S2-1=0. S2A=0. RMSD=5.445e-10 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.8343155317 -0.599990213 -0.6670061045 0 1.9819872032 0.6111776812 0.3580930898 0 2.3137979592 -1.9290746817 -0.0756667298 0 1.8750698931 -2.1237012839 0.9107296792 0 2.0133041337 -2.7427335752 -0.752860918 0 3.4094663072 -1.9535552677 0.0112456472 0 2.5430280121 -0.3561920448 -1.9988005108 0 2.4302249329 -1.2438936228 -2.638205864 0 2.1150630298 0.5010560711 -2.5334596024 0 3.619106816 -0.1821317672 -1.8466953006 0 3.1287834727 0.4655435987 1.3518604123 0 4.0895305423 0.3849972863 0.821466735 0 3.1730273644 1.3517047213 2.0015148203 0 3.0037958654 -0.4190004726 1.9892152959 0 2.0620648567 1.9716482908 -0.3394005777 0 1.2740101083 2.0935835802 -1.0940014512 0 1.9466264495 2.7688099421 0.4091507342 0 3.0406480373 2.0970629907 -0.8235185779 0 0.4463447031 -0.6479027585 -0.9078587659 0 -1.2187009304 -2.4429346637 1.6956479047 0 0.7582565927 0.5790751952 1.0878830563 0 -0.6934939183 -2.8174749903 0.281793402 0 -0.8753333741 -0.0026840842 0.3589610662 0 -2.5243368525 -1.0890918112 -0.9486291136 0 -1.5858020151 -0.0463117004 1.8839590924 0 -0.5496308309 -2.2181047362 1.0303498037 0 -1.53379592 2.0312226457 -0.4515405729 Gaussian 16 16-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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s-new.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 cis-5-s-new NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s-new.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1331.0063835977 27 27 27 1.00e+00 60 F 0.000000 1.593601 0.000000 1.531682 2.598293 0.000000 2.193765 2.792204 1.096968 0.000000 2.151919 3.533259 1.100422 1.780405 0.000000 2.184780 2.955648 1.099383 1.786727 1.776494 0.000000 1.528197 2.608739 2.494985 3.469240 2.743821 2.709718 0.000000 2.157626 3.552466 2.655115 3.698270 2.444355 2.912409 1.099808 0.000000 2.185125 2.896707 3.462048 4.336979 3.701764 3.765119 1.097219 1.776274 0.000000 2.179851 2.858425 2.809303 3.796676 3.214305 2.575623 1.100626 1.779682 1.789005 0.000000 2.624277 1.524442 2.904519 2.910427 3.995896 2.779941 3.499327 4.396679 4.015545 3.300100 0.000000 2.876064 2.169703 3.051721 3.347443 4.070863 2.566666 3.300748 4.168443 3.894550 2.768036 1.100382 0.000000 3.566829 2.160507 3.976993 3.866905 5.069119 3.865465 4.395035 5.368044 4.733802 4.166577 1.099677 1.779611 0.000000 2.907912 2.183099 2.649558 2.311527 3.728242 2.536098 4.015037 4.735236 4.700100 3.892162 1.097388 1.785740 1.778816 0.000000 2.602407 1.530944 3.917724 4.285987 4.732729 4.164813 2.898926 3.969856 2.641845 3.055337 2.503319 2.824127 2.664292 3.467638 0.000000 2.784171 2.192564 4.277843 4.708048 4.904375 4.707555 2.903527 3.854887 2.305548 3.353343 3.474613 3.809913 3.706598 4.337218 1.097871 0.000000 3.538296 2.158526 4.737086 4.918675 5.633101 4.959734 3.989933 5.061822 3.718875 4.073584 2.755219 3.231811 2.459242 3.711650 1.099601 1.779834 0.000000 2.958687 2.173666 4.159012 4.709675 4.948137 4.152152 2.765389 3.850675 2.515521 2.564417 2.720643 2.595631 2.924705 3.774044 1.098965 1.787228 1.779776 0.000000 1.409528 2.355019 2.412743 2.743447 2.620630 3.365943 2.381455 2.699090 2.597558 3.341373 3.679887 4.162962 4.460682 3.871174 3.129815 2.869743 3.957181 3.777878 0.000000 4.277790 4.621803 3.984991 3.207713 4.065825 4.949408 5.670454 5.790911 6.137297 6.408105 5.241952 6.077723 5.812067 4.691692 5.864588 5.880115 6.231906 6.715641 3.573900 0.000000 2.372285 1.425181 3.172440 2.929788 3.999737 3.821293 3.686156 4.472408 3.867962 4.168411 2.387880 3.347541 2.694958 2.617442 2.382502 2.705616 2.582216 3.341714 2.363419 3.662005 0.000000 3.493892 4.349676 3.156079 2.733935 2.898767 4.201647 4.661984 4.556333 5.179410 5.483979 5.151025 5.781384 5.940496 4.726301 5.560098 5.466478 6.180051 6.270424 2.724252 1.554062 3.780729 0.000000 2.958307 2.922517 3.751059 3.516800 4.133793 4.720838 4.167637 4.631450 4.190742 5.009702 4.151872 5.001408 4.574011 4.228320 3.607493 3.335433 3.955649 4.598055 1.941127 2.803472 1.881060 2.821714 0.000000 4.395041 4.990531 4.987503 4.886963 4.833533 6.072782 5.226680 5.237014 5.154056 6.274631 6.298167 7.003529 6.864459 6.296047 5.547465 4.957620 6.059413 6.413758 3.003541 3.244962 4.207800 2.802362 2.368393 0.000000 4.302463 3.935693 4.753084 4.152151 5.213164 5.665451 5.676186 6.165440 5.788748 6.405256 4.772048 5.790019 4.961323 4.605908 4.724661 4.650368 4.751633 5.773087 3.505108 2.431877 2.553323 3.323025 1.682940 3.160980 0.000000 3.344026 3.855627 3.083186 2.429484 3.166025 4.096707 4.712431 4.825653 5.214898 5.459024 4.564654 5.323682 5.248322 4.096711 5.123593 5.140933 5.611284 5.911650 2.685918 0.969961 3.088381 0.969679 2.337720 3.015044 2.553230 0.000000 4.279472 3.877211 5.534367 5.544325 5.955113 6.366197 4.971343 5.587607 4.471014 5.779083 5.238631 5.996033 5.351020 5.705315 3.598102 2.881045 3.660350 4.590015 3.362573 4.972704 3.119625 4.975315 2.286321 3.311288 3.126246 4.606665 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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7252023 0.4240915 0.3727257 1 -1525.85807849 -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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT515.600S 2022-06-16T11:24:44.000 -101.48553 -101.46169 -19.19870 -19.17261 -19.16190 -19.13581 -10.25331 -10.24818 -10.17769 -10.17629 -10.17450 -10.17235 -9.46220 -9.43822 -7.22426 -7.21970 -7.21900 -7.19972 -7.19623 -7.19526 -2.70867 -1.71522 -1.70291 -1.69830 -1.06708 -1.03925 -0.99073 -0.92084 -0.81152 -0.80207 -0.78723 -0.75256 -0.71083 -0.68245 -0.62154 -0.59667 -0.56440 -0.52412 -0.49585 -0.49115 -0.47734 -0.46201 -0.45334 -0.42943 -0.42356 -0.41554 -0.41041 -0.40976 -0.40479 -0.40145 -0.39340 -0.38578 -0.38008 -0.37810 -0.37551 -0.36292 -0.35828 -0.35629 -0.32582 -0.32102 -0.31418 -0.30803 -0.30028 -0.29640 -0.28530 -0.14876 -0.10370 -0.08348 -0.05686 0.02361 0.03788 0.05496 0.06982 0.07976 0.09183 0.10680 0.10780 0.11392 0.11837 0.12691 0.13876 0.14133 0.14943 0.15555 0.16392 0.16846 0.18259 0.19017 0.20140 0.20524 0.21232 0.21938 0.23184 0.26824 0.27367 0.28864 0.32698 0.34153 0.35594 0.36428 0.37485 0.38612 0.39967 0.40281 0.43726 0.44753 0.49034 0.49184 0.51290 0.53323 0.54004 0.55477 0.56363 0.57630 0.59862 0.60224 0.60859 0.61115 0.62421 0.64102 0.64888 0.65259 0.65938 0.66184 0.67556 0.68081 0.68331 0.68972 0.70103 0.70594 0.71370 0.71702 0.72477 0.72684 0.73767 0.74071 0.74307 0.75536 0.75991 0.76261 0.77801 0.79616 0.80422 0.80898 0.82834 0.83815 0.85085 0.85822 0.90301 0.92662 0.93554 0.95102 0.96465 0.99063 0.99280 1.01304 1.03328 1.03519 1.06411 1.06587 1.07740 1.09975 1.13091 1.13838 1.16427 1.18194 1.19965 1.21121 1.23023 1.25139 1.26697 1.29929 1.30762 1.31226 1.31907 1.33800 1.34686 1.36917 1.39068 1.39222 1.42450 1.44333 1.47140 1.49620 1.50800 1.51452 1.52501 1.53052 1.53829 1.55104 1.55607 1.59889 1.61371 1.63133 1.66207 1.67145 1.70196 1.72571 1.72962 1.74549 1.74955 1.76123 1.77425 1.78808 1.79921 1.80386 1.81968 1.83186 1.84542 1.85220 1.85723 1.87001 1.88004 1.90175 1.91625 1.94118 1.95992 1.97355 1.97597 1.99491 2.03198 2.06887 2.07797 2.11157 2.12989 2.13591 2.17348 2.18441 2.18569 2.22546 2.24197 2.28721 2.37424 2.39173 2.41504 2.41841 2.45289 2.47725 2.50988 2.51522 2.56019 2.56772 2.59197 2.61411 2.65459 2.66711 2.69047 2.72048 2.73033 2.74226 2.78295 2.78987 2.80951 2.82505 2.83491 2.86032 2.88091 2.90430 2.91388 2.91618 2.91838 2.92989 2.94308 2.95605 2.96558 3.00284 3.03804 3.06160 3.08895 3.09895 3.14550 3.16665 3.44920 3.46699 3.49629 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0.56363 0.57630 0.59862 0.60224 0.60859 0.61115 0.62421 0.64102 0.64888 0.65259 0.65938 0.66184 0.67556 0.68081 0.68331 0.68972 0.70103 0.70594 0.71370 0.71702 0.72477 0.72684 0.73767 0.74071 0.74307 0.75536 0.75991 0.76261 0.77801 0.79616 0.80422 0.80898 0.82834 0.83815 0.85085 0.85822 0.90301 0.92662 0.93554 0.95102 0.96465 0.99063 0.99280 1.01304 1.03328 1.03519 1.06411 1.06587 1.07740 1.09975 1.13091 1.13838 1.16427 1.18194 1.19965 1.21121 1.23023 1.25139 1.26697 1.29929 1.30762 1.31226 1.31907 1.33800 1.34686 1.36917 1.39068 1.39222 1.42450 1.44333 1.47140 1.49620 1.50800 1.51452 1.52501 1.53052 1.53829 1.55104 1.55607 1.59889 1.61371 1.63133 1.66207 1.67145 1.70196 1.72571 1.72962 1.74549 1.74955 1.76123 1.77425 1.78808 1.79921 1.80386 1.81968 1.83186 1.84542 1.85220 1.85723 1.87001 1.88004 1.90175 1.91625 1.94118 1.95992 1.97355 1.97597 1.99491 2.03198 2.06887 2.07797 2.11157 2.12989 2.13591 2.17348 2.18441 2.18569 2.22546 2.24197 2.28721 2.37424 2.39173 2.41504 2.41841 2.45289 2.47725 2.50988 2.51522 2.56019 2.56772 2.59197 2.61411 2.65459 2.66711 2.69047 2.72048 2.73033 2.74226 2.78295 2.78987 2.80951 2.82505 2.83491 2.86032 2.88091 2.90430 2.91388 2.91618 2.91838 2.92989 2.94308 2.95605 2.96558 3.00284 3.03804 3.06160 3.08895 3.09895 3.14550 3.16665 3.44920 3.46699 3.49629 3.81287 39.56554 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 19 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 21 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 23 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 25 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 26 O 17 -5.0781 -3.7513 -0.7293 6.3554 -105.6033 -97.6516 -112.9446 -6.3185 -3.9220 4.6984 -0.2035 7.7482 -7.5448 -6.3185 -3.9220 4.6984 1.9244 -41.5699 -14.5143 24.5180 -4.5559 -10.7491 7.6279 -7.4329 -14.9912 10.7263 -2378.1567 -1050.8865 -776.9460 -10.8186 -27.5281 -62.4833 22.0148 -10.1908 23.9238 -572.3289 -532.1720 -298.5797 16.1778 -25.0479 -12.9286 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C205-2 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-5-s-new NBOanalysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8580785 S2=0. S2-1=0. S2A=0. RMSD=3.704e-10 Dipole=2.0690293,-1.3782751,0.2673551 Quadrupole=-0.6810719,6.0660735,-5.3850016,4.2900752,-2.9133104,-3.8842068 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.8343155317 -0.599990213 -0.6670061045 0 1.9819872032 0.6111776812 0.3580930898 0 2.3137979592 -1.9290746817 -0.0756667298 0 1.8750698931 -2.1237012839 0.9107296792 0 2.0133041337 -2.7427335752 -0.752860918 0 3.4094663072 -1.9535552677 0.0112456472 0 2.5430280121 -0.3561920448 -1.9988005108 0 2.4302249329 -1.2438936228 -2.638205864 0 2.1150630298 0.5010560711 -2.5334596024 0 3.619106816 -0.1821317672 -1.8466953006 0 3.1287834727 0.4655435987 1.3518604123 0 4.0895305423 0.3849972863 0.821466735 0 3.1730273644 1.3517047213 2.0015148203 0 3.0037958654 -0.4190004726 1.9892152959 0 2.0620648567 1.9716482908 -0.3394005777 0 1.2740101083 2.0935835802 -1.0940014512 0 1.9466264495 2.7688099421 0.4091507342 0 3.0406480373 2.0970629907 -0.8235185779 0 0.4463447031 -0.6479027585 -0.9078587659 0 -1.2187009304 -2.4429346637 1.6956479047 0 0.7582565927 0.5790751952 1.0878830563 0 -0.6934939183 -2.8174749903 0.281793402 0 -0.8753333741 -0.0026840842 0.3589610662 0 -2.5243368525 -1.0890918112 -0.9486291136 0 -1.5858020151 -0.0463117004 1.8839590924 0 -0.5496308309 -2.2181047362 1.0303498037 0 -1.53379592 2.0312226457 -0.4515405729 Gaussian 16 16-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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-5-s-new.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 cis-5-s-new wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-5-s-new.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1331.0063835977 27 27 27 1.00e+00 60 F 0.000000 1.593601 0.000000 1.531682 2.598293 0.000000 2.193765 2.792204 1.096968 0.000000 2.151919 3.533259 1.100422 1.780405 0.000000 2.184780 2.955648 1.099383 1.786727 1.776494 0.000000 1.528197 2.608739 2.494985 3.469240 2.743821 2.709718 0.000000 2.157626 3.552466 2.655115 3.698270 2.444355 2.912409 1.099808 0.000000 2.185125 2.896707 3.462048 4.336979 3.701764 3.765119 1.097219 1.776274 0.000000 2.179851 2.858425 2.809303 3.796676 3.214305 2.575623 1.100626 1.779682 1.789005 0.000000 2.624277 1.524442 2.904519 2.910427 3.995896 2.779941 3.499327 4.396679 4.015545 3.300100 0.000000 2.876064 2.169703 3.051721 3.347443 4.070863 2.566666 3.300748 4.168443 3.894550 2.768036 1.100382 0.000000 3.566829 2.160507 3.976993 3.866905 5.069119 3.865465 4.395035 5.368044 4.733802 4.166577 1.099677 1.779611 0.000000 2.907912 2.183099 2.649558 2.311527 3.728242 2.536098 4.015037 4.735236 4.700100 3.892162 1.097388 1.785740 1.778816 0.000000 2.602407 1.530944 3.917724 4.285987 4.732729 4.164813 2.898926 3.969856 2.641845 3.055337 2.503319 2.824127 2.664292 3.467638 0.000000 2.784171 2.192564 4.277843 4.708048 4.904375 4.707555 2.903527 3.854887 2.305548 3.353343 3.474613 3.809913 3.706598 4.337218 1.097871 0.000000 3.538296 2.158526 4.737086 4.918675 5.633101 4.959734 3.989933 5.061822 3.718875 4.073584 2.755219 3.231811 2.459242 3.711650 1.099601 1.779834 0.000000 2.958687 2.173666 4.159012 4.709675 4.948137 4.152152 2.765389 3.850675 2.515521 2.564417 2.720643 2.595631 2.924705 3.774044 1.098965 1.787228 1.779776 0.000000 1.409528 2.355019 2.412743 2.743447 2.620630 3.365943 2.381455 2.699090 2.597558 3.341373 3.679887 4.162962 4.460682 3.871174 3.129815 2.869743 3.957181 3.777878 0.000000 4.277790 4.621803 3.984991 3.207713 4.065825 4.949408 5.670454 5.790911 6.137297 6.408105 5.241952 6.077723 5.812067 4.691692 5.864588 5.880115 6.231906 6.715641 3.573900 0.000000 2.372285 1.425181 3.172440 2.929788 3.999737 3.821293 3.686156 4.472408 3.867962 4.168411 2.387880 3.347541 2.694958 2.617442 2.382502 2.705616 2.582216 3.341714 2.363419 3.662005 0.000000 3.493892 4.349676 3.156079 2.733935 2.898767 4.201647 4.661984 4.556333 5.179410 5.483979 5.151025 5.781384 5.940496 4.726301 5.560098 5.466478 6.180051 6.270424 2.724252 1.554062 3.780729 0.000000 2.958307 2.922517 3.751059 3.516800 4.133793 4.720838 4.167637 4.631450 4.190742 5.009702 4.151872 5.001408 4.574011 4.228320 3.607493 3.335433 3.955649 4.598055 1.941127 2.803472 1.881060 2.821714 0.000000 4.395041 4.990531 4.987503 4.886963 4.833533 6.072782 5.226680 5.237014 5.154056 6.274631 6.298167 7.003529 6.864459 6.296047 5.547465 4.957620 6.059413 6.413758 3.003541 3.244962 4.207800 2.802362 2.368393 0.000000 4.302463 3.935693 4.753084 4.152151 5.213164 5.665451 5.676186 6.165440 5.788748 6.405256 4.772048 5.790019 4.961323 4.605908 4.724661 4.650368 4.751633 5.773087 3.505108 2.431877 2.553323 3.323025 1.682940 3.160980 0.000000 3.344026 3.855627 3.083186 2.429484 3.166025 4.096707 4.712431 4.825653 5.214898 5.459024 4.564654 5.323682 5.248322 4.096711 5.123593 5.140933 5.611284 5.911650 2.685918 0.969961 3.088381 0.969679 2.337720 3.015044 2.553230 0.000000 4.279472 3.877211 5.534367 5.544325 5.955113 6.366197 4.971343 5.587607 4.471014 5.779083 5.238631 5.996033 5.351020 5.705315 3.598102 2.881045 3.660350 4.590015 3.362573 4.972704 3.119625 4.975315 2.286321 3.311288 3.126246 4.606665 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)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7252023 0.4240915 0.3727257 1 -1525.85807849 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 -101.485525 -101.461689 -19.198704 -19.172608 -19.161903 -19.135808 -10.253311 -10.248184 -10.177688 -10.176289 -10.174504 -10.172354 -9.462203 -9.438225 -7.224264 -7.219698 -7.219000 -7.199715 -7.196232 -7.195257 -2.708671 -1.715220 -1.702907 -1.698302 -1.067080 -1.039249 -0.990729 -0.920838 -0.811523 -0.802066 -0.787229 -0.752560 -0.710829 -0.682451 -0.621539 -0.596673 -0.564404 -0.524123 -0.495848 -0.491148 -0.477340 -0.462007 -0.453337 -0.429433 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2.956054 2.965579 3.002840 3.038035 3.061601 3.088954 3.098946 3.145500 3.166649 3.449195 3.466993 3.496287 3.812866 39.565543 136.954401 136.955501 28.749197 28.743656 28.752830 28.744712 15.743818 15.744588 15.735723 15.735177 15.735892 15.735194 21.652653 21.654046 20.541108 20.552409 20.553467 20.542688 20.552283 20.553695 1.442515 1.930483 1.950264 1.963929 2.855573 2.631940 2.950613 3.318298 3.149444 1.923359 3.015990 1.679830 1.370144 1.501018 1.676913 1.825870 1.936017 1.537310 1.752495 1.464650 1.487260 1.455309 1.489914 1.930339 1.659847 1.657992 1.099611 1.465912 1.477048 1.663866 1.784178 1.941001 1.538973 1.304592 1.544866 1.774539 1.758206 1.902720 2.349898 2.347165 2.283100 2.273774 2.419953 2.198995 2.171811 2.491722 2.608848 2.641677 2.870454 1.021338 2.803768 0.819710 0.722399 0.711749 1.049070 0.886274 0.909666 0.938129 1.008085 0.874331 1.070914 1.179793 1.065307 0.906482 1.053336 1.036403 0.952959 1.113382 1.334663 1.400389 1.278981 1.673767 1.644212 1.524300 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2.972153 2.916744 3.360024 3.273069 3.134081 3.078536 3.229211 3.448521 3.358309 3.395264 3.854917 3.372639 3.246675 3.542029 3.494542 3.341378 3.162296 3.262793 3.206344 3.250939 3.283461 4.107330 3.356903 3.497370 4.170063 3.339351 3.545914 3.833036 3.776911 3.650347 3.656212 3.565277 3.861133 3.699454 4.158281 4.001012 4.037617 4.009838 4.250983 4.401395 4.325110 4.473754 4.517447 4.564162 4.431070 4.493861 4.515563 4.540935 4.524955 4.517232 4.628477 4.529587 4.554107 4.665420 4.679113 4.585311 4.661989 4.658474 4.648991 4.729955 4.753965 4.768265 4.921712 4.838099 4.722179 4.895931 4.944217 5.414301 5.512301 5.479501 5.909111 8.646484 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C205-2 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-5-s-new wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8580785 S2=0. S2-1=0. S2A=0. RMSD=1.002e-09 Dipole=2.0690288,-1.3782748,0.267357 Quadrupole=-0.6810718,6.0660716,-5.3849998,4.2900756,-2.9133128,-3.884207 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.8343155317 -0.599990213 -0.6670061045 0 1.9819872032 0.6111776812 0.3580930898 0 2.3137979592 -1.9290746817 -0.0756667298 0 1.8750698931 -2.1237012839 0.9107296792 0 2.0133041337 -2.7427335752 -0.752860918 0 3.4094663072 -1.9535552677 0.0112456472 0 2.5430280121 -0.3561920448 -1.9988005108 0 2.4302249329 -1.2438936228 -2.638205864 0 2.1150630298 0.5010560711 -2.5334596024 0 3.619106816 -0.1821317672 -1.8466953006 0 3.1287834727 0.4655435987 1.3518604123 0 4.0895305423 0.3849972863 0.821466735 0 3.1730273644 1.3517047213 2.0015148203 0 3.0037958654 -0.4190004726 1.9892152959 0 2.0620648567 1.9716482908 -0.3394005777 0 1.2740101083 2.0935835802 -1.0940014512 0 1.9466264495 2.7688099421 0.4091507342 0 3.0406480373 2.0970629907 -0.8235185779 0 0.4463447031 -0.6479027585 -0.9078587659 0 -1.2187009304 -2.4429346637 1.6956479047 0 0.7582565927 0.5790751952 1.0878830563 0 -0.6934939183 -2.8174749903 0.281793402 0 -0.8753333741 -0.0026840842 0.3589610662 0 -2.5243368525 -1.0890918112 -0.9486291136 0 -1.5858020151 -0.0463117004 1.8839590924 0 -0.5496308309 -2.2181047362 1.0303498037 0 -1.53379592 2.0312226457 -0.4515405729