Gaussian 16 GINC-C205-2 UVIQOSKI cis-7-s-nowater optimization ES64L-G16RevC.01 13-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 18 18 60 60 232 (5D, 7F) def2SVP 48 48 C1[X(C6H5Cl2MoNO3)] C1[X(C6H5Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 1 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/3078470/uviqoski.kMY6cRWMjx/Gau-109217.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/3078470/uviqoski.kMY6cRWMjx/" Mem=211Gb NProcShared=64 Chk=cis-7-s-nowater.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-7-s-nowater optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 16 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 17 18 2.3099 1.647 2.31 2.0872 2.0872 1.3881 1.401 1.0923 1.4102 1.0902 1.4102 1.3739 1.3881 1.0902 1.401 1.0923 1.0922 1.3132 1.3133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 18 3 4 17 18 4 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 17 18 18 16 16 106.9128 94.8017 140.2129 90.3454 106.9296 109.1779 109.1958 90.3207 140.1703 62.3754 120.6088 119.3285 120.0626 118.4839 121.7914 119.7246 121.638 119.1844 119.1774 118.485 119.7233 121.7917 120.6079 119.3284 120.0637 120.1764 119.9121 119.9115 124.6064 124.6116 110.782 93.2298 93.2281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 3 4 18 2 3 4 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 7 18 7 17 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 17 17 18 18 16 16 16 16 16 16 16 16 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 17 18 17 18 10 14 10 14 5 15 5 15 1 1 1 1 -55.6701 98.3503 -153.5749 -3.8242 153.6105 -98.3214 55.683 3.824 0.0358 -179.8716 179.9562 0.0487 -0.0311 179.898 -179.9509 -0.0218 -0.0402 -179.8774 179.8692 0.032 0.0387 -179.8662 179.8759 -0.029 179.9701 -0.0754 0.1289 -179.9166 -0.0329 -179.9514 179.87 -0.0485 0.0296 -179.8995 179.9475 0.0184 -174.2748 5.7653 174.2748 -5.7653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 249 A 232 A 424 249 1058.6289644332 18 1.00e+00 60 F Berny optimization. local minimum Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00863 0.01607 0.01738 0.01852 0.02091 0.02236 0.02414 0.02443 0.02679 0.02776 0.02871 0.03611 0.05524 0.05748 0.06919 0.07020 0.08630 0.10686 0.10825 0.10974 0.11225 0.12097 0.12187 0.12251 0.12603 0.14339 0.17753 0.18864 0.19014 0.20642 0.25922 0.30424 0.31913 0.34862 0.36331 0.36405 0.36548 0.36870 0.37150 0.38113 0.43089 0.44175 0.46198 0.46488 0.50574 0.52944 0.61002 -1.38762682e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 4.36225 3.11871 4.36242 3.90828 3.90886 2.62420 2.64552 2.06408 2.66154 2.06039 2.66154 2.60450 2.62420 2.06039 2.64552 2.06408 2.06386 2.45701 2.45718 1.79296 1.67837 2.40684 1.54738 1.79333 2.04092 2.04241 1.54788 2.40523 1.07919 2.10557 2.08179 2.09582 2.06823 2.12323 2.09173 2.12267 2.08020 2.08021 2.06824 2.09172 2.12322 2.10556 2.08179 2.09582 2.09599 2.09359 2.09358 2.18449 2.18455 1.91342 1.63833 1.63803 -0.78872 1.97940 -2.49476 0.09763 2.49766 -1.97703 0.79237 -0.09762 -0.00753 3.13206 3.14027 -0.00332 -0.00075 -3.13429 3.13458 0.00104 0.01615 -3.10947 -3.12348 0.03408 -0.01609 3.12328 3.10953 -0.03429 -3.12804 -0.03194 0.02913 3.12523 0.00741 -3.14049 -3.13192 0.00337 0.00082 3.13436 -3.13442 -0.00088 2.95647 -0.14564 -2.95649 0.14562 0.00002 -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 0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00002 -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 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00021 -0.00001 0.00031 -0.00008 0.00025 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00011 0.00005 0.00012 -0.00011 0.00015 0.00048 -0.00027 -0.00003 0.00011 -0.00034 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00012 -0.00012 0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00019 0.00015 0.00003 0.00003 -0.00010 -0.00082 0.00018 -0.00030 0.00003 -0.00035 0.00005 -0.00073 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00007 0.00006 0.00009 -0.00004 -0.00001 -0.00007 -0.00003 -0.00001 0.00029 0.00002 0.00031 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00020 -0.00006 -0.00021 0.00004 -0.00010 -0.00001 -0.00042 0.00018 -0.00028 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00006 -0.00002 -0.00013 -0.00008 -0.00003 0.00020 0.00000 -0.00044 0.00026 0.00031 0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00012 0.00011 -0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00015 -0.00018 0.00005 -0.00013 0.00007 -0.00005 -0.00050 -0.00014 0.00003 -0.00012 -0.00021 0.00007 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00001 -0.00007 -0.00002 -0.00000 0.00004 0.00006 -0.00017 0.00025 -0.00023 0.00020 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00033 -0.00004 -0.00032 0.00005 0.00011 -0.00002 -0.00011 0.00010 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00001 0.00009 -0.00024 0.00007 0.00045 -0.00007 -0.00003 -0.00033 -0.00008 0.00030 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 0.00008 -0.00010 -0.00003 -0.00088 -0.00031 -0.00044 0.00006 -0.00047 -0.00017 -0.00065 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00018 0.00054 -0.00021 0.00051 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00053 -0.00009 -0.00053 0.00010 4.36236 3.11869 4.36231 3.90838 3.90883 2.62419 2.64553 2.06408 2.66154 2.06039 2.66154 2.60451 2.62420 2.06039 2.64552 2.06408 2.06386 2.45707 2.45717 1.79306 1.67814 2.40691 1.54783 1.79326 2.04089 2.04208 1.54780 2.40553 1.07923 2.10556 2.08179 2.09582 2.06823 2.12323 2.09173 2.12267 2.08021 2.08020 2.06824 2.09172 2.12322 2.10555 2.08179 2.09582 2.09600 2.09358 2.09358 2.18445 2.18452 1.91350 1.63822 1.63800 -0.78959 1.97909 -2.49520 0.09768 2.49719 -1.97720 0.79172 -0.09768 -0.00754 3.13205 3.14026 -0.00333 -0.00077 -3.13431 3.13457 0.00102 0.01620 -3.10946 -3.12343 0.03410 -0.01614 3.12327 3.10951 -0.03426 -3.12822 -0.03140 0.02892 3.12574 0.00743 -3.14045 -3.13194 0.00336 0.00082 3.13437 -3.13443 -0.00088 2.95700 -0.14573 -2.95702 0.14571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.001449 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.663113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 16 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 17 18 2.3084 1.6503 2.3085 2.0682 2.0685 1.3887 1.4 1.0923 1.4084 1.0903 1.4084 1.3782 1.3887 1.0903 1.3999 1.0923 1.0921 1.3002 1.3003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 18 3 4 17 18 4 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 17 18 18 16 16 102.7293 96.1638 137.9019 88.6584 102.7505 116.9363 117.0215 88.6869 137.8095 61.8332 120.64 119.2776 120.0815 118.5011 121.6518 119.847 121.6198 119.1868 119.1872 118.5016 119.847 121.6513 120.6396 119.2776 120.0818 120.0916 119.9536 119.9532 125.1618 125.1653 109.6308 93.8691 93.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 3 4 18 2 3 4 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 7 18 7 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 17 17 18 16 16 16 16 16 16 16 16 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 17 18 17 18 10 14 10 14 5 15 5 15 1 1 1 -45.1902 113.4114 -142.9391 5.5935 143.1052 -113.2754 45.3997 -5.593 -0.4315 179.4539 179.9242 -0.1905 -0.0431 -179.5819 179.5983 0.0596 0.9251 -178.1597 -178.9623 1.9529 -0.9216 178.9508 178.1632 -1.9644 -179.2236 -1.8301 1.6691 179.0626 0.4244 -179.9369 -179.4456 0.1931 0.0468 179.5855 -179.589 -0.0503 169.3932 -8.3447 -169.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.309899 0.000000 1.646976 3.203382 0.000000 2.309970 3.400717 3.203777 0.000000 6.094417 7.207129 6.773938 7.758021 0.000000 4.747868 5.832723 5.481138 6.510277 1.388064 0.000000 3.898662 5.408109 4.699178 5.407269 2.404676 1.410205 0.000000 4.747636 6.511097 5.480368 5.831738 2.811984 2.462460 1.410212 0.000000 6.094236 7.758974 6.773314 7.206050 2.428711 2.812006 2.404689 1.388056 0.000000 6.670318 8.066510 7.338891 8.065444 1.400974 2.422760 2.774151 2.422743 1.400974 0.000000 6.867020 7.747770 7.509267 8.643059 1.092251 2.145919 3.397201 3.904210 3.418360 2.165375 0.000000 4.568588 5.277714 5.278703 6.524450 2.170187 1.090197 2.168362 3.442372 3.901927 3.421517 2.497545 0.000000 4.568134 6.525099 5.277254 5.276735 3.901903 3.442361 2.168353 1.090196 2.170181 3.421504 4.994153 4.329555 0.000000 6.866720 8.643983 7.508239 7.746634 3.418368 3.904233 3.397211 2.145911 1.092252 2.165387 4.320068 4.994177 2.497538 0.000000 7.762008 9.132194 8.401688 9.131078 2.163743 3.408921 3.866373 3.408903 2.163737 1.092222 2.492792 4.322924 4.322910 2.492800 0.000000 2.527810 4.148695 3.468906 4.148012 3.656938 2.401180 1.373868 2.401100 3.656889 4.148018 4.542425 2.632844 2.632691 4.542345 5.240238 0.000000 2.087212 4.135414 3.054094 3.121921 4.782036 3.636853 2.379356 2.811213 4.197269 5.011735 5.743505 3.946050 2.492139 4.862908 6.082809 1.313207 0.000000 2.087219 3.122538 3.054433 4.134932 4.197536 2.811480 2.379454 3.636874 4.782134 5.011930 4.863234 2.492512 3.945944 5.743559 6.083018 1.313254 2.161702 0.000000 C6H5Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 1.1731945 0.2415300 0.2176446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.308402 0.000000 1.650349 3.119497 0.000000 2.308491 3.435433 3.120012 0.000000 6.078219 6.905029 7.220645 7.482715 0.000000 4.731748 5.567507 5.875623 6.279314 1.388665 0.000000 3.884116 5.188430 5.067651 5.187260 2.403874 1.408428 0.000000 4.731279 6.280064 5.874989 5.565563 2.809622 2.459133 1.408427 0.000000 6.077859 7.483796 7.220149 6.902953 2.425901 2.809632 2.403880 1.388665 0.000000 6.654201 7.760306 7.810825 7.758638 1.399950 2.422768 2.774420 2.422760 1.399948 0.000000 6.850078 7.429968 7.958330 8.367491 1.092263 2.145919 3.395829 3.901857 3.416003 2.164665 0.000000 4.555887 5.029092 5.628253 6.336442 2.169379 1.090310 2.168170 3.440062 3.899696 3.420497 2.495096 0.000000 4.555018 6.336553 5.627120 5.026689 3.899686 3.440062 2.168169 1.090311 2.169375 3.420489 4.991920 4.328863 0.000000 6.849496 8.368294 7.957540 7.427488 3.416006 3.901867 3.395833 2.145920 1.092263 2.164667 4.318415 4.991930 2.495089 0.000000 7.745369 8.805910 8.896328 8.804132 2.163204 3.409160 3.866563 3.409151 2.163198 1.092147 2.492734 4.321760 4.321748 2.492731 0.000000 2.516095 4.026812 3.714113 4.026157 3.660254 2.403429 1.378244 2.403432 3.660262 4.152381 4.544681 2.636038 2.636046 4.544688 5.244516 0.000000 2.068172 4.085452 3.177003 3.063927 4.779048 3.629498 2.377819 2.818976 4.205156 5.015313 5.737982 3.935978 2.508264 4.872998 6.087056 1.300193 0.000000 2.068477 3.063287 3.178697 4.084552 4.205317 2.819124 2.377935 3.629593 4.779183 5.015473 4.873164 2.508383 3.936025 5.738103 6.087221 1.300283 2.125368 0.000000 C6H5Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 1.1076230 0.2480173 0.2248895 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=799477824. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 3.62D-14 1.75D-09 XBig12= 7.98D-01 4.13D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.62D-14 1.75D-09 XBig12= 1.62D+00 2.28D-01. 51 vectors produced by pass 2 Test12= 3.62D-14 1.75D-09 XBig12= 6.26D-02 3.62D-02. 51 vectors produced by pass 3 Test12= 3.62D-14 1.75D-09 XBig12= 1.58D-03 7.38D-03. 51 vectors produced by pass 4 Test12= 3.62D-14 1.75D-09 XBig12= 1.71D-05 6.93D-04. 49 vectors produced by pass 5 Test12= 3.62D-14 1.75D-09 XBig12= 7.78D-08 4.00D-05. 34 vectors produced by pass 6 Test12= 3.62D-14 1.75D-09 XBig12= 1.65D-10 1.55D-06. 7 vectors produced by pass 7 Test12= 3.62D-14 1.75D-09 XBig12= 2.91D-13 5.38D-08. 1 vectors produced by pass 8 Test12= 3.62D-14 1.75D-09 XBig12= 4.26D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 346 with 57 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 42 17 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 8 0.001430660 -0.000015392 0.006687131 0.001454142 0.001748294 -0.002555748 -0.008661903 -0.000008709 -0.000592648 0.001446616 -0.001741471 -0.002560592 -0.000057567 -0.000542004 -0.001076591 0.000555334 -0.000240834 0.000325427 -0.001899475 -0.000001756 0.003287974 0.000556059 0.000240611 0.000327435 -0.000057833 0.000543799 -0.001074971 0.000161916 0.000000829 0.000065093 0.000013132 0.000015579 -0.000026132 0.000113186 0.000061973 0.000695780 0.000114280 -0.000063161 0.000696765 0.000013762 -0.000014290 -0.000024552 -0.000035622 0.000000614 0.000387994 0.002069563 0.000018741 0.011574646 0.001381758 0.022119709 -0.008072908 0.001401991 -0.022122529 -0.008064103 0.022122529 0.005120788 -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 10 -1499.85952618 -0.0000 PT19722.300S 2023-06-13T13:15:41.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1499.8595262 0. 0. 0. 8.285E-9 1.636E-5 C01 [X(C6H5Cl2Mo1N1O3)] 3.4757512 -0.0002258 0.0664091 0.000018984 0.000032809 0.000030780 -0.000018249 -0.000003301 0.000050452 0.000007520 -0.000012592 0.000012620 -0.000003564 0.000006975 0.000008616 -0.000000979 0.000003238 -0.000009995 0.000000021 0.000001486 -0.000003871 0.000004079 -0.000000165 -0.000017136 -0.000000647 -0.000001914 -0.000003849 0.000001209 -0.000001653 -0.000012914 0.000000339 -0.000001250 -0.000014558 0.000000756 -0.000000037 -0.000012079 -0.000001105 0.000000156 0.000000197 0.000000091 0.000000482 -0.000004172 0.000001501 0.000000237 -0.000016055 0.000002098 0.000000483 -0.000020390 -0.000023067 0.000005997 0.000031538 -0.000003342 -0.000062761 -0.000003498 0.000014356 0.000031810 -0.000015685 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 48 C1[X(C6H5Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-7-s-nowater.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(UltraFineGrid) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 cis-7-s-nowater wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-7-s-nowater.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 249 A 232 A 232 424 249 60 60 1064.2867673328 18 18 18 1.00e+00 60 F 0.000000 2.308402 0.000000 1.650349 3.119497 0.000000 2.308491 3.435433 3.120012 0.000000 6.078219 6.905029 7.220645 7.482715 0.000000 4.731748 5.567507 5.875623 6.279314 1.388665 0.000000 3.884116 5.188430 5.067651 5.187260 2.403874 1.408428 0.000000 4.731279 6.280064 5.874989 5.565563 2.809622 2.459133 1.408427 0.000000 6.077859 7.483796 7.220149 6.902953 2.425901 2.809632 2.403880 1.388665 0.000000 6.654201 7.760306 7.810825 7.758638 1.399950 2.422768 2.774420 2.422760 1.399948 0.000000 6.850078 7.429968 7.958330 8.367491 1.092263 2.145919 3.395829 3.901857 3.416003 2.164665 0.000000 4.555887 5.029092 5.628253 6.336442 2.169379 1.090310 2.168170 3.440062 3.899696 3.420497 2.495096 0.000000 4.555018 6.336553 5.627120 5.026689 3.899686 3.440062 2.168169 1.090311 2.169375 3.420489 4.991920 4.328863 0.000000 6.849496 8.368294 7.957540 7.427488 3.416006 3.901867 3.395833 2.145920 1.092263 2.164667 4.318415 4.991930 2.495089 0.000000 7.745369 8.805910 8.896328 8.804132 2.163204 3.409160 3.866563 3.409151 2.163198 1.092147 2.492734 4.321760 4.321748 2.492731 0.000000 2.516095 4.026812 3.714113 4.026157 3.660254 2.403429 1.378244 2.403432 3.660262 4.152381 4.544681 2.636038 2.636046 4.544688 5.244516 0.000000 2.068172 4.085452 3.177003 3.063927 4.779048 3.629498 2.377819 2.818976 4.205156 5.015313 5.737982 3.935978 2.508264 4.872998 6.087056 1.300193 0.000000 2.068477 3.063287 3.178697 4.084552 4.205317 2.819124 2.377935 3.629593 4.779183 5.015473 4.873164 2.508383 3.936025 5.738103 6.087221 1.300283 2.125368 0.000000 C6H5Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 1.1076230 0.2480173 0.2248895 1 -1499.85952618 -0.0000 6 -1499.87588041 0.9140 0.9140 PT5866.800S 2023-06-13T13:17:24.000 GINC-C205-2 UVIQOSKI 2023-06-13T00:00:00.000 0 cis-7-s-nowater wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1499.8758804 S2=0.913969 S2-1=0. S2A=0.170541 RMSD=3.599e-10 PG=C01 [X(C6H5Cl2Mo1N1O3)] 0 -1.4768002646 0.0059145859 -0.3198283507 0 -2.3896519846 1.724639553 0.9217060429 0 -2.4078330853 0.0073369368 -1.6824830446 0 -2.3935355256 -1.7107911727 0.9218032238 0 4.4583311906 1.2088477063 0.2016298534 0 3.0817867368 1.228016486 0.0195637372 0 2.3999285498 -0.0002884858 -0.0804671882 0 3.0773184225 -1.2311119307 0.0189450506 0 4.4539133475 -1.2170494216 0.2010942936 0 5.149150856 -0.0053842088 0.2925675587 0 5.0000478284 2.1541009398 0.2795869716 0 2.5261307962 2.1639094779 -0.0446720958 0 2.5182392536 -2.1649460805 -0.0455723988 0 4.9921556679 -2.1643070186 0.2787848679 0 6.2309389568 -0.007392012 0.4426186461 0 1.0392105501 0.002243089 -0.2995505382 0 0.2944272305 -1.0590822069 -0.3964468769 0 0.2977054731 1.0662807627 -0.3929807526 Gaussian 16 GINC-C205-2 UVIQOSKI cis-7-s-nowater frequency and population ES64L-G16RevC.01 13-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 48 C1[X(C6H5Cl2MoNO3)] 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-7-s-nowater.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-7-s-nowater frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-7-s-nowater.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 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 16 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 17 18 2.3084 1.6503 2.3085 2.0682 2.0685 1.3887 1.4 1.0923 1.4084 1.0903 1.4084 1.3782 1.3887 1.0903 1.3999 1.0923 1.0921 1.3002 1.3003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 18 3 4 17 18 4 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 17 18 18 16 16 102.7293 96.1638 137.9019 88.6584 102.7505 116.9363 117.0215 88.6869 137.8095 61.8332 120.64 119.2776 120.0815 118.5011 121.6518 119.847 121.6198 119.1868 119.1872 118.5016 119.847 121.6513 120.6396 119.2776 120.0818 120.0916 119.9536 119.9532 125.1618 125.1653 109.6308 93.8691 93.8523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 3 4 18 2 3 4 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 7 18 7 17 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 17 17 18 18 16 16 16 16 16 16 16 16 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 17 18 17 18 10 14 10 14 5 15 5 15 1 1 1 1 -45.1902 113.4114 -142.9391 5.5935 143.1052 -113.2754 45.3997 -5.593 -0.4315 179.4539 179.9242 -0.1905 -0.0431 -179.5819 179.5983 0.0596 0.9251 -178.1597 -178.9623 1.9529 -0.9216 178.9508 178.1632 -1.9644 -179.2236 -1.8301 1.6691 179.0626 0.4244 -179.9369 -179.4456 0.1931 0.0468 179.5855 -179.589 -0.0503 169.3932 -8.3447 -169.3945 8.3433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00267 0.00717 0.01366 0.01601 0.01747 0.01843 0.02231 0.02247 0.02433 0.02742 0.02751 0.02874 0.03797 0.04198 0.06595 0.07677 0.08124 0.10662 0.10955 0.11003 0.11227 0.11232 0.11548 0.12075 0.12194 0.13410 0.15964 0.17811 0.18731 0.19032 0.20895 0.25535 0.27916 0.31259 0.33609 0.36361 0.36395 0.36557 0.36975 0.37113 0.39192 0.42790 0.43083 0.46038 0.46570 0.49777 0.52815 0.58959 Angle between NR and scaled steps= 7.12 degrees. Angle between quadratic step and forces= 53.70 degrees. 1 2 3 4 0.05448266 0.00328093 0.00000474 0.00000000 0.00312234 0.00039603 0.00039602 0.00039602 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 4.36225 3.11871 4.36242 3.90828 3.90886 2.62420 2.64552 2.06408 2.66154 2.06039 2.66154 2.60450 2.62420 2.06039 2.64552 2.06408 2.06386 2.45701 2.45718 1.79296 1.67837 2.40684 1.54738 1.79333 2.04092 2.04241 1.54788 2.40523 1.07919 2.10557 2.08179 2.09582 2.06823 2.12323 2.09173 2.12267 2.08020 2.08021 2.06824 2.09172 2.12322 2.10556 2.08179 2.09582 2.09599 2.09359 2.09358 2.18449 2.18455 1.91342 1.63833 1.63803 -0.78872 1.97940 -2.49476 0.09763 2.49766 -1.97703 0.79237 -0.09762 -0.00753 3.13206 3.14027 -0.00332 -0.00075 -3.13429 3.13458 0.00104 0.01615 -3.10947 -3.12348 0.03408 -0.01609 3.12328 3.10953 -0.03429 -3.12804 -0.03194 0.02913 3.12523 0.00741 -3.14049 -3.13192 0.00337 0.00082 3.13436 -3.13442 -0.00088 2.95647 -0.14564 -2.95649 0.14562 -0.00033 -0.00141 -0.00038 0.00652 0.00648 -0.00002 0.00055 0.00001 0.00032 0.00000 0.00032 -0.00106 -0.00001 0.00000 0.00055 0.00001 0.00002 0.00844 0.00839 0.00405 -0.00049 0.00028 -0.00148 0.00403 -0.00468 -0.00467 -0.00149 0.00028 0.00288 -0.00011 0.00005 0.00005 -0.00019 0.00022 -0.00003 0.00042 -0.00022 -0.00019 -0.00019 -0.00003 0.00022 -0.00010 0.00005 0.00005 0.00018 -0.00009 -0.00009 -0.00090 -0.00094 0.00182 -0.00228 -0.00224 -0.00236 -0.00331 -0.00000 -0.00065 -0.00003 0.00331 0.00231 0.00065 0.00015 0.00008 0.00005 -0.00002 -0.00006 -0.00015 0.00005 -0.00004 -0.00025 -0.00049 -0.00018 -0.00042 0.00025 0.00018 0.00049 0.00042 0.00032 -0.00009 0.00008 -0.00033 -0.00015 -0.00005 -0.00008 0.00002 0.00006 0.00015 -0.00005 0.00005 0.00050 0.00092 -0.00050 -0.00091 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00167 -0.00617 -0.00193 0.02882 0.02832 -0.00052 0.00140 -0.00001 0.00202 -0.00015 0.00205 -0.00513 -0.00055 -0.00015 0.00139 -0.00000 0.00009 0.01818 0.01816 0.06090 -0.02414 0.01267 0.01331 0.06114 -0.08590 -0.08578 0.01250 0.01207 0.00577 -0.00040 0.00064 -0.00023 -0.00035 0.00179 -0.00145 0.00059 -0.00010 -0.00037 -0.00031 -0.00149 0.00180 -0.00043 0.00063 -0.00019 0.00103 -0.00050 -0.00051 -0.00748 -0.00718 0.01343 -0.00241 -0.00219 -0.06993 -0.11606 -0.04932 -0.05030 0.04928 0.11628 0.06906 0.05030 0.00482 0.00326 0.00235 0.00079 0.00021 -0.00342 0.00270 -0.00093 -0.01014 -0.01902 -0.00862 -0.01750 0.01019 0.00858 0.01908 0.01747 0.02272 -0.01501 0.01404 -0.02369 -0.00493 -0.00247 -0.00328 -0.00082 -0.00015 0.00348 -0.00263 0.00099 0.04107 0.07420 -0.04103 -0.07417 -0.00167 -0.00617 -0.00193 0.02897 0.02848 -0.00052 0.00140 -0.00001 0.00202 -0.00015 0.00205 -0.00513 -0.00055 -0.00015 0.00140 -0.00000 0.00009 0.01794 0.01791 0.06135 -0.02404 0.01256 0.01364 0.06156 -0.08687 -0.08676 0.01283 0.01195 0.00514 -0.00040 0.00064 -0.00023 -0.00036 0.00180 -0.00144 0.00057 -0.00011 -0.00038 -0.00032 -0.00148 0.00180 -0.00043 0.00063 -0.00019 0.00103 -0.00050 -0.00051 -0.00722 -0.00692 0.01236 -0.00342 -0.00320 -0.06993 -0.11426 -0.04972 -0.05048 0.04971 0.11446 0.06907 0.05047 0.00481 0.00326 0.00234 0.00079 0.00021 -0.00342 0.00270 -0.00093 -0.01014 -0.01902 -0.00862 -0.01751 0.01019 0.00858 0.01908 0.01747 0.02286 -0.01516 0.01419 -0.02383 -0.00493 -0.00246 -0.00328 -0.00081 -0.00015 0.00348 -0.00263 0.00099 0.04123 0.07490 -0.04119 -0.07487 4.36058 3.11254 4.36049 3.93725 3.93733 2.62368 2.64692 2.06407 2.66356 2.06024 2.66359 2.59937 2.62365 2.06024 2.64691 2.06407 2.06395 2.47495 2.47509 1.85432 1.65434 2.41940 1.56102 1.85489 1.95406 1.95565 1.56071 2.41718 1.08433 2.10516 2.08243 2.09559 2.06788 2.12502 2.09028 2.12324 2.08009 2.07983 2.06792 2.09024 2.12502 2.10513 2.08242 2.09563 2.09702 2.09309 2.09307 2.17727 2.17763 1.92578 1.63491 1.63483 -0.85865 1.86514 -2.54448 0.04715 2.54736 -1.86256 0.86144 -0.04715 -0.00272 3.13532 -3.14057 -0.00253 -0.00055 -3.13771 3.13728 0.00011 0.00601 -3.12850 -3.13210 0.01658 -0.00589 3.13186 3.12862 -0.01682 -3.10518 -0.04710 0.04332 3.10140 0.00248 3.14023 -3.13519 0.00256 0.00067 3.13784 -3.13705 0.00011 2.99770 -0.07074 -2.99768 0.07074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.008438 0.002013 0.340464 0.054890 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.070089e-03 def2SVP (5D, 7F) 249 A 232 A 232 424 249 60 60 1064.2867673328 18 18 18 1.00e+00 60 F 0.000000 2.308402 0.000000 1.650349 3.119497 0.000000 2.308491 3.435433 3.120012 0.000000 6.078219 6.905029 7.220645 7.482715 0.000000 4.731748 5.567507 5.875623 6.279314 1.388665 0.000000 3.884116 5.188430 5.067651 5.187260 2.403874 1.408428 0.000000 4.731279 6.280064 5.874989 5.565563 2.809622 2.459133 1.408427 0.000000 6.077859 7.483796 7.220149 6.902953 2.425901 2.809632 2.403880 1.388665 0.000000 6.654201 7.760306 7.810825 7.758638 1.399950 2.422768 2.774420 2.422760 1.399948 0.000000 6.850078 7.429968 7.958330 8.367491 1.092263 2.145919 3.395829 3.901857 3.416003 2.164665 0.000000 4.555887 5.029092 5.628253 6.336442 2.169379 1.090310 2.168170 3.440062 3.899696 3.420497 2.495096 0.000000 4.555018 6.336553 5.627120 5.026689 3.899686 3.440062 2.168169 1.090311 2.169375 3.420489 4.991920 4.328863 0.000000 6.849496 8.368294 7.957540 7.427488 3.416006 3.901867 3.395833 2.145920 1.092263 2.164667 4.318415 4.991930 2.495089 0.000000 7.745369 8.805910 8.896328 8.804132 2.163204 3.409160 3.866563 3.409151 2.163198 1.092147 2.492734 4.321760 4.321748 2.492731 0.000000 2.516095 4.026812 3.714113 4.026157 3.660254 2.403429 1.378244 2.403432 3.660262 4.152381 4.544681 2.636038 2.636046 4.544688 5.244516 0.000000 2.068172 4.085452 3.177003 3.063927 4.779048 3.629498 2.377819 2.818976 4.205156 5.015313 5.737982 3.935978 2.508264 4.872998 6.087056 1.300193 0.000000 2.068477 3.063287 3.178697 4.084552 4.205317 2.819124 2.377935 3.629593 4.779183 5.015473 4.873164 2.508383 3.936025 5.738103 6.087221 1.300283 2.125368 0.000000 C6H5Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 1.1076230 0.2480173 0.2248895 1 -1499.87588041 0.9140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=799477824. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.62D-14 1.75D-09 XBig12= 7.45D+02 1.34D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.62D-14 1.75D-09 XBig12= 1.54D+02 2.41D+00. 54 vectors produced by pass 2 Test12= 3.62D-14 1.75D-09 XBig12= 1.11D+01 6.94D-01. 54 vectors produced by pass 3 Test12= 3.62D-14 1.75D-09 XBig12= 3.90D-01 1.10D-01. 54 vectors produced by pass 4 Test12= 3.62D-14 1.75D-09 XBig12= 7.24D-03 1.75D-02. 54 vectors produced by pass 5 Test12= 3.62D-14 1.75D-09 XBig12= 8.91D-05 1.56D-03. 52 vectors produced by pass 6 Test12= 3.62D-14 1.75D-09 XBig12= 5.83D-07 1.00D-04. 34 vectors produced by pass 7 Test12= 3.62D-14 1.75D-09 XBig12= 3.73D-09 8.93D-06. 7 vectors produced by pass 8 Test12= 3.62D-14 1.75D-09 XBig12= 1.91D-11 6.84D-07. 3 vectors produced by pass 9 Test12= 3.62D-14 1.75D-09 XBig12= 7.31D-14 4.38D-08. 2 vectors produced by pass 10 Test12= 3.62D-14 1.75D-09 XBig12= 3.25D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.00D-14 Solved reduced A of dimension 422 with 57 vectors. Isotropic polarizability for W= 0.000000 182.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3095.700S 2023-06-13T13:18:20.000 -73.2566 -20.1035 -11.8004 -0.0029 -0.0026 -0.0013 39.5149 58.3324 84.0502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.9979 39.4430 58.3499 100.8289 118.0258 149.5686 150.6469 174.6539 205.8988 231.1275 280.5842 357.9783 368.3459 399.1282 413.2429 421.5808 501.2486 508.0490 573.1540 616.8567 692.7298 715.1891 771.4684 838.0987 869.5064 933.0753 1001.6564 1002.3366 1025.2927 1041.2537 1065.7654 1098.9636 1111.7823 1166.8024 1179.3599 1285.1130 1341.8119 1401.1423 1431.4091 1496.0583 1501.0225 1635.7555 1639.0767 3206.1610 3214.5365 3224.2528 3240.4602 3240.6322 16.9529 9.4887 4.6950 8.5535 12.5093 24.0305 9.7807 12.0558 7.1292 16.4983 12.2963 16.7018 11.0759 21.9364 2.9369 13.1781 3.5115 12.1776 10.4704 6.4086 1.8600 7.3597 1.7173 1.2554 10.9286 1.3868 5.1650 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0.052302 0.100000e+01 0.000000 0.000000 0.211293e+09 8.324886 19.168758 0.349178e+07 6.543046 15.065921 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1499.8758804 0.913969 0. 0.170541 1.301E-9 0.003674 0.1094419 0.1219272 -1499.7539533 -1499.7530091 -1499.8075572 C01 [X(C6H5Cl2Mo1N1O3)] 3.4038545 -0.005607 -0.1257602 3.5222535 -0.0034255 0.1518115 -0.0029868 1.9927371 -0.0001024 0.0315245 -0.0002468 2.3185652 -0.5380605 0.3026774 0.17446 0.5092799 -0.7825563 -0.3192672 0.4198127 -0.368696 -0.4796395 -0.761552 0.0005785 -0.5810477 0.0009936 -0.3201826 0.0010399 -0.8720863 0.00133 -1.2956119 -0.5396622 -0.3028628 0.1749141 -0.5096183 -0.7801085 0.3187585 0.4205026 0.3675577 -0.4796392 -0.1992687 0.1194028 -0.000785 0.2871864 0.0731633 0.0254552 -0.0171237 0.0175701 -0.113748 0.1163447 -0.0487701 0.0288708 0.1506699 -0.0772508 0.0070961 0.0289154 -0.0017032 -0.0981582 -0.0521333 0.0002882 -0.0293634 0.0002228 0.0642562 -0.0000688 0.0222263 -0.0001173 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0.0586955 -0.0534606 0.0209577 -0.2416766 292.8237252|-0.2376258|158.8909154|5.934742|0.0053205|95.4608879 -0.015518618 0.000057296 0.000689481 0.000647638 -0.000855763 0.001059499 0.005328588 -0.000010922 -0.001914500 0.000668915 0.000868472 0.001008804 -0.000224581 0.000454248 0.000546476 0.000041806 0.000576670 -0.000208947 -0.000681820 0.000005586 -0.001064691 0.000038652 -0.000579534 -0.000210321 -0.000226047 -0.000451735 0.000545144 0.000245910 -0.000000866 0.000004947 0.000001600 0.000004461 0.000006489 -0.000055958 -0.000056314 -0.000386802 -0.000054505 0.000057800 -0.000392870 0.000002173 -0.000004319 0.000002526 0.000052387 0.000000495 -0.000228446 0.007363112 0.000027571 -0.004012918 0.001166174 -0.013531161 0.002266230 0.001204574 0.013438015 0.002289899 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 48 C1[X(C6H5Cl2MoNO3)] 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-7-s-nowater.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-7-s-nowater NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-7-s-nowater.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 249 A 232 A 232 424 249 60 60 1064.2867673328 18 18 18 1.00e+00 60 F 0.000000 2.308402 0.000000 1.650349 3.119497 0.000000 2.308491 3.435433 3.120012 0.000000 6.078219 6.905029 7.220645 7.482715 0.000000 4.731748 5.567507 5.875623 6.279314 1.388665 0.000000 3.884116 5.188430 5.067651 5.187260 2.403874 1.408428 0.000000 4.731279 6.280064 5.874989 5.565563 2.809622 2.459133 1.408427 0.000000 6.077859 7.483796 7.220149 6.902953 2.425901 2.809632 2.403880 1.388665 0.000000 6.654201 7.760306 7.810825 7.758638 1.399950 2.422768 2.774420 2.422760 1.399948 0.000000 6.850078 7.429968 7.958330 8.367491 1.092263 2.145919 3.395829 3.901857 3.416003 2.164665 0.000000 4.555887 5.029092 5.628253 6.336442 2.169379 1.090310 2.168170 3.440062 3.899696 3.420497 2.495096 0.000000 4.555018 6.336553 5.627120 5.026689 3.899686 3.440062 2.168169 1.090311 2.169375 3.420489 4.991920 4.328863 0.000000 6.849496 8.368294 7.957540 7.427488 3.416006 3.901867 3.395833 2.145920 1.092263 2.164667 4.318415 4.991930 2.495089 0.000000 7.745369 8.805910 8.896328 8.804132 2.163204 3.409160 3.866563 3.409151 2.163198 1.092147 2.492734 4.321760 4.321748 2.492731 0.000000 2.516095 4.026812 3.714113 4.026157 3.660254 2.403429 1.378244 2.403432 3.660262 4.152381 4.544681 2.636038 2.636046 4.544688 5.244516 0.000000 2.068172 4.085452 3.177003 3.063927 4.779048 3.629498 2.377819 2.818976 4.205156 5.015313 5.737982 3.935978 2.508264 4.872998 6.087056 1.300193 0.000000 2.068477 3.063287 3.178697 4.084552 4.205317 2.819124 2.377935 3.629593 4.779183 5.015473 4.873164 2.508383 3.936025 5.738103 6.087221 1.300283 2.125368 0.000000 C6H5Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 1.1076230 0.2480173 0.2248895 1 -1499.87588041 0.9140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Mo Cl O Cl C C C C C C H H H H H N O O 95 35 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 17 0.00000 -0.01463 0.03244 -0.01459 -0.02592 0.03306 -0.04741 0.03305 -0.02592 0.03616 0.00126 -0.00281 -0.00281 0.00126 -0.00307 0.15571 0.05802 0.05806 -0.00046 -3.20656 -9.83311 -3.19928 -14.57060 18.58057 -26.64732 18.57815 -14.57095 20.32658 2.80790 -6.28598 -6.28644 2.80801 -6.86885 25.15534 -17.58701 -17.59697 -0.00016 -1.14418 -3.50870 -1.14158 -5.19915 6.63001 -9.50843 6.62915 -5.19928 7.25303 1.00193 -2.24299 -2.24316 1.00197 -2.45098 8.97605 -6.27548 -6.27904 -0.00015 -1.06959 -3.27997 -1.06716 -4.86023 6.19781 -8.88859 6.19700 -4.86034 6.78022 0.93661 -2.09678 -2.09693 0.93665 -2.29120 8.39092 -5.86639 -5.86972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.037138 -0.088624 -0.033930 -0.088574 0.043586 -0.087300 0.066936 -0.087273 0.043584 -0.093259 0.003009 -0.006215 -0.006214 0.003010 0.013880 -0.620318 -0.287843 -0.287876 -0.124776 0.095817 -0.016052 0.095280 0.041180 -0.091250 0.048755 -0.091243 0.041180 -0.107839 -0.000378 0.008916 0.008914 -0.000380 -0.013851 -0.628738 -0.313127 -0.313163 0.087637 -0.007193 0.049982 -0.006706 -0.084767 0.178549 -0.115691 0.178516 -0.084764 0.201098 -0.002630 -0.002701 -0.002700 -0.002630 -0.000029 1.249055 0.600969 0.601039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.000063 0.292518 0.000079 -0.292413 0.003185 -0.001441 0.000010 0.001472 -0.003182 -0.000004 0.003095 0.006382 -0.006387 -0.003094 0.000004 -0.000440 0.007564 -0.008198 -0.183377 -0.314210 0.084855 -0.313740 -0.017980 0.034395 -0.029288 0.034515 -0.017987 0.042316 -0.000856 0.000155 0.000161 -0.000856 -0.002082 0.315996 0.145015 0.145098 0.000072 0.302215 0.000153 -0.302208 0.000005 -0.002050 0.000018 0.002265 -0.000003 -0.000043 -0.000398 -0.000375 0.000378 0.000398 -0.000002 -0.002767 0.014454 -0.017252 PT601S 2023-06-13T13:18:39.000 -101.47518 -101.47515 -19.21433 -19.21430 -19.19459 -14.53835 -10.26552 -10.21946 -10.21944 -10.21216 -10.21056 -10.21053 -9.45160 -9.45158 -7.21397 -7.21395 -7.20912 -7.20910 -7.20781 -7.20779 -2.67405 -1.70925 -1.65486 -1.65358 -1.24776 -1.05958 -0.94676 -0.92136 -0.85093 -0.80106 -0.79556 -0.78265 -0.73529 -0.64868 -0.63074 -0.59121 -0.58570 -0.58509 -0.52623 -0.48935 -0.47920 -0.45998 -0.45037 -0.44181 -0.43990 -0.41667 -0.41249 -0.40269 -0.39783 -0.38644 -0.38114 -0.37118 -0.35566 -0.35180 -0.33046 -0.31752 -0.31715 -0.30427 -0.29937 -0.23363 -0.12998 -0.08236 -0.08011 -0.06321 -0.04572 -0.03622 -0.02559 0.02308 0.05755 0.07275 0.07370 0.08193 0.09654 0.11258 0.11802 0.14850 0.15010 0.15355 0.15569 0.18227 0.23672 0.25644 0.26063 0.27105 0.30077 0.31165 0.31982 0.32576 0.33470 0.35307 0.35621 0.36138 0.38909 0.39454 0.40887 0.41145 0.41838 0.43059 0.44659 0.47111 0.47356 0.51203 0.51743 0.51927 0.55990 0.57750 0.58632 0.61416 0.63585 0.64307 0.66076 0.66646 0.66758 0.68110 0.69427 0.71319 0.71411 0.72133 0.72516 0.74354 0.75683 0.76640 0.77477 0.77560 0.78146 0.79524 0.79944 0.80547 0.80637 0.82352 0.83503 0.87458 0.88294 0.93404 0.93490 0.97936 0.98087 0.99333 1.01059 1.01262 1.02887 1.05719 1.06970 1.09696 1.11811 1.15875 1.17533 1.17880 1.19645 1.20496 1.20579 1.22231 1.23043 1.24239 1.25867 1.26011 1.26890 1.29027 1.30640 1.32772 1.35987 1.36556 1.41910 1.42448 1.47827 1.51070 1.53355 1.55563 1.63338 1.64557 1.64602 1.64909 1.67160 1.69538 1.70437 1.70927 1.72384 1.72722 1.73558 1.74796 1.76021 1.76313 1.83441 1.84712 1.86632 1.91140 1.94106 1.94685 1.99720 2.04750 2.07327 2.10680 2.11159 2.12894 2.20896 2.24189 2.26042 2.27095 2.27398 2.31369 2.33189 2.39768 2.51097 2.53175 2.55486 2.57581 2.57999 2.59012 2.60352 2.61546 2.61552 2.66430 2.69723 2.70493 2.72810 2.73323 2.79413 2.80291 2.83251 2.84846 2.94577 2.98667 3.00376 3.01981 3.03170 3.11410 3.22685 3.35741 3.50059 3.63746 3.80670 39.53497 -101.47575 -101.47571 -19.21053 -19.21050 -19.19186 -14.52620 -10.26777 -10.21676 -10.21674 -10.21205 -10.21201 -10.20909 -9.45215 -9.45212 -7.21410 -7.21408 -7.20986 -7.20984 -7.20941 -7.20939 -2.69967 -1.71908 -1.69416 -1.69274 -1.23488 -1.05140 -0.94164 -0.91666 -0.84447 -0.80475 -0.79919 -0.78021 -0.72542 -0.64698 -0.62453 -0.58921 -0.57971 -0.54615 -0.52327 -0.48833 -0.47944 -0.45924 -0.45146 -0.43940 -0.43903 -0.41667 -0.40559 -0.40392 -0.39612 -0.38119 -0.37700 -0.37007 -0.36507 -0.35105 -0.32884 -0.31750 -0.31365 -0.30540 -0.29253 -0.24744 -0.14106 -0.09274 -0.08830 -0.07084 -0.04084 -0.03965 -0.01009 0.02380 0.05840 0.07295 0.07360 0.08224 0.09696 0.11521 0.12630 0.15252 0.15292 0.15790 0.16408 0.17826 0.23763 0.25729 0.26035 0.27235 0.29517 0.29977 0.31964 0.32168 0.33637 0.34590 0.35559 0.35564 0.39081 0.39570 0.40397 0.41384 0.42177 0.42940 0.45004 0.47298 0.47445 0.51672 0.51951 0.52510 0.56186 0.58002 0.59041 0.61529 0.63926 0.64186 0.66453 0.66765 0.66922 0.68093 0.69389 0.71375 0.71521 0.71815 0.72110 0.74464 0.75631 0.76484 0.77508 0.77952 0.78507 0.79154 0.79874 0.80232 0.80362 0.82684 0.84217 0.87487 0.88220 0.93482 0.93594 0.97755 0.97962 0.99666 1.00817 1.01383 1.03727 1.05527 1.06795 1.09876 1.12123 1.16099 1.17415 1.17616 1.19886 1.20716 1.20804 1.21325 1.22981 1.24631 1.25386 1.25771 1.26859 1.28350 1.29471 1.30805 1.34842 1.36787 1.41711 1.41774 1.47494 1.50500 1.52023 1.54823 1.63357 1.64297 1.64579 1.64929 1.67404 1.68608 1.70771 1.71132 1.72529 1.73067 1.73930 1.74300 1.76101 1.76304 1.84820 1.85181 1.87070 1.91361 1.94291 1.94718 1.99874 2.06176 2.07286 2.10969 2.11239 2.13323 2.21129 2.24543 2.26458 2.27184 2.29665 2.31646 2.34031 2.40017 2.51566 2.54216 2.56365 2.58167 2.58313 2.59391 2.60719 2.62191 2.62549 2.66538 2.69816 2.70550 2.73693 2.74149 2.79732 2.80567 2.83457 2.85039 2.94784 2.98819 3.02108 3.03399 3.04093 3.11487 3.22820 3.36235 3.50924 3.63895 3.81235 39.52682 1-A. 2.0E-4 1.0 -2.0E-4 0.7538 -0.0 0.6571 -0.6571 3.0E-4 0.7538 -0.1248 -0.1227 0.2475 4.358 4.287 -8.645 1.555 1.53 -3.085 1.454 1.43 -2.884 1 Mo 95 0.6332 -0.5096 0.5825 0.7607 0.271 -0.5898 0.1427 0.8166 0.5593 -0.6131 0.2592 0.3539 -32.089 13.566 18.523 -11.45 4.841 6.609 -10.704 4.525 6.179 2 Cl 35 0.8495 2.0E-4 -0.5276 -9.0E-4 1.0 -0.0011 0.5276 0.0014 0.8495 -0.0866 -0.0161 0.1027 6.269 1.162 -7.43 2.237 0.414 -2.651 2.091 0.387 -2.479 3 O 17 0.6331 0.5101 0.5822 0.761 -0.2726 -0.5887 -0.1416 0.8158 -0.5607 -0.6126 0.2589 0.3537 -32.065 13.55 18.514 -11.441 4.835 6.606 -10.696 4.52 6.176 4 Cl 35 0.1362 -0.0034 0.9907 -0.4362 0.8976 0.0631 0.8895 0.4408 -0.1208 -0.0872 0.0396 0.0476 -11.707 5.318 6.388 -4.177 1.898 2.28 -3.905 1.774 2.131 5 C 13 0.7601 0.6433 -0.0915 -0.6374 0.7656 0.0874 0.1263 -0.0081 0.992 -0.0927 -0.0903 0.1829 -12.434 -12.115 24.549 -4.437 -4.323 8.76 -4.148 -4.041 8.189 6 C 13 0.1546 -1.0E-4 0.988 -3.0E-4 1.0 2.0E-4 0.988 3.0E-4 -0.1546 -0.1203 0.0488 0.0715 -16.139 6.542 9.597 -5.759 2.335 3.424 -5.384 2.182 3.201 7 C 13 0.761 -0.6423 -0.0915 0.6363 0.7664 -0.0882 0.1267 0.0089 0.9919 -0.0927 -0.0903 0.1829 -12.435 -12.115 24.55 -4.437 -4.323 8.76 -4.148 -4.041 8.189 8 C 13 0.1363 0.0034 0.9907 0.436 0.8977 -0.0631 0.8895 -0.4406 -0.1209 -0.0872 0.0396 0.0476 -11.707 5.319 6.388 -4.177 1.898 2.279 -3.905 1.774 2.131 9 C 13 -2.0E-4 1.0 2.0E-4 0.9902 2.0E-4 -0.1395 0.1395 -1.0E-4 0.9902 -0.1078 -0.0992 0.2071 -14.471 -13.315 27.786 -5.164 -4.751 9.915 -4.827 -4.441 9.268 10 C 13 0.1891 -0.0821 0.9785 -0.4837 0.8594 0.1656 0.8545 0.5047 -0.1228 -0.0028 -0.0022 0.005 -1.474 -1.172 2.646 -0.526 -0.418 0.944 -0.492 -0.391 0.883 11 H 1 0.938 -0.3435 -0.0469 0.0514 0.004 0.9987 0.3429 0.9391 -0.0214 -0.0086 -0.0027 0.0113 -4.567 -1.438 6.005 -1.63 -0.513 2.143 -1.524 -0.48 2.003 12 H 1 0.9378 0.3438 -0.048 0.0524 -0.0037 0.9986 -0.3431 0.939 0.0215 -0.0086 -0.0027 0.0113 -4.569 -1.437 6.006 -1.63 -0.513 2.143 -1.524 -0.479 2.003 13 H 1 0.1891 0.082 0.9785 0.4835 0.8595 -0.1654 0.8547 -0.5044 -0.1229 -0.0028 -0.0022 0.005 -1.474 -1.172 2.646 -0.526 -0.418 0.944 -0.492 -0.391 0.883 14 H 1 -1.0E-4 1.0 1.0E-4 0.1449 -1.0E-4 0.9894 0.9894 2.0E-4 -0.1449 -0.0139 -3.0E-4 0.0142 -7.39 -0.178 7.568 -2.637 -0.063 2.701 -2.465 -0.059 2.525 15 H 1 0.9867 -3.0E-4 -0.1623 6.0E-4 1.0 0.0014 0.1623 -0.0015 0.9867 -0.6723 -0.6287 1.301 -25.929 -24.249 50.178 -9.252 -8.653 17.905 -8.649 -8.089 16.738 16 N 14 -0.6141 0.7847 0.0846 0.7734 0.6197 -0.1334 0.1571 0.0165 0.9874 -0.3175 -0.3068 0.6243 22.973 22.2 -45.173 8.197 7.921 -16.119 7.663 7.405 -15.068 17 O 17 8.6525 -0.0002 0.3000 8.6577 -90.2254 -103.0098 -108.0958 -0.0013 -2.8742 -0.0056 10.2183 -2.5661 -7.6522 -0.0013 -2.8742 -0.0056 74.2255 0.0019 14.3472 4.2929 0.0034 -6.0382 -31.1350 -0.0066 7.3046 -0.0007 -4000.1703 -853.2506 -372.3825 -0.0384 -90.3270 -0.0027 0.0004 -0.4050 -0.0049 -841.5984 -910.9506 -212.4256 -0.0035 -18.2527 0.0023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C205-2 UVIQOSKI 2023-06-13T00:00:00.000 0 cis-7-s-nowater NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1499.8758804 S2=0.913969 S2-1=0. S2A=0.170541 RMSD=1.304e-09 Dipole=3.4038547,-0.005607,-0.1257598 Quadrupole=7.6066983,-1.9078388,-5.6988595,-0.0153196,2.1066065,-0.0070952 PG=C01 [X(C6H5Cl2Mo1N1O3)] 0 -1.4768002646 0.0059145859 -0.3198283507 0 -2.3896519846 1.724639553 0.9217060429 0 -2.4078330853 0.0073369368 -1.6824830446 0 -2.3935355256 -1.7107911727 0.9218032238 0 4.4583311906 1.2088477063 0.2016298534 0 3.0817867368 1.228016486 0.0195637372 0 2.3999285498 -0.0002884858 -0.0804671882 0 3.0773184225 -1.2311119307 0.0189450506 0 4.4539133475 -1.2170494216 0.2010942936 0 5.149150856 -0.0053842088 0.2925675587 0 5.0000478284 2.1541009398 0.2795869716 0 2.5261307962 2.1639094779 -0.0446720958 0 2.5182392536 -2.1649460805 -0.0455723988 0 4.9921556679 -2.1643070186 0.2787848679 0 6.2309389568 -0.007392012 0.4426186461 0 1.0392105501 0.002243089 -0.2995505382 0 0.2944272305 -1.0590822069 -0.3964468769 0 0.2977054731 1.0662807627 -0.3929807526 Gaussian 16 13-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 48 C1[X(C6H5Cl2MoNO3)] 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-7-s-nowater.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-7-s-nowater wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-7-s-nowater.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 249 A 232 A 232 424 249 60 60 1064.2867673328 18 18 18 1.00e+00 60 F 0.000000 2.308402 0.000000 1.650349 3.119497 0.000000 2.308491 3.435433 3.120012 0.000000 6.078219 6.905029 7.220645 7.482715 0.000000 4.731748 5.567507 5.875623 6.279314 1.388665 0.000000 3.884116 5.188430 5.067651 5.187260 2.403874 1.408428 0.000000 4.731279 6.280064 5.874989 5.565563 2.809622 2.459133 1.408427 0.000000 6.077859 7.483796 7.220149 6.902953 2.425901 2.809632 2.403880 1.388665 0.000000 6.654201 7.760306 7.810825 7.758638 1.399950 2.422768 2.774420 2.422760 1.399948 0.000000 6.850078 7.429968 7.958330 8.367491 1.092263 2.145919 3.395829 3.901857 3.416003 2.164665 0.000000 4.555887 5.029092 5.628253 6.336442 2.169379 1.090310 2.168170 3.440062 3.899696 3.420497 2.495096 0.000000 4.555018 6.336553 5.627120 5.026689 3.899686 3.440062 2.168169 1.090311 2.169375 3.420489 4.991920 4.328863 0.000000 6.849496 8.368294 7.957540 7.427488 3.416006 3.901867 3.395833 2.145920 1.092263 2.164667 4.318415 4.991930 2.495089 0.000000 7.745369 8.805910 8.896328 8.804132 2.163204 3.409160 3.866563 3.409151 2.163198 1.092147 2.492734 4.321760 4.321748 2.492731 0.000000 2.516095 4.026812 3.714113 4.026157 3.660254 2.403429 1.378244 2.403432 3.660262 4.152381 4.544681 2.636038 2.636046 4.544688 5.244516 0.000000 2.068172 4.085452 3.177003 3.063927 4.779048 3.629498 2.377819 2.818976 4.205156 5.015313 5.737982 3.935978 2.508264 4.872998 6.087056 1.300193 0.000000 2.068477 3.063287 3.178697 4.084552 4.205317 2.819124 2.377935 3.629593 4.779183 5.015473 4.873164 2.508383 3.936025 5.738103 6.087221 1.300283 2.125368 0.000000 C6H5Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,17,18;2;4;1;3/E:(2,3)(4,5)(8,9);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9-1;;;;/rA:18MoClO1ClC3C3C3C3C3C3HHHHHNOO/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1s16;s1s16;/rC:;;;;;;;;;;;;;;;;;; 1.1076230 0.2480173 0.2248895 1 -1499.87588041 0.9140 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -101.475181 -101.475146 -19.214333 -19.214298 -19.194593 -14.538354 -10.265515 -10.219459 -10.219442 -10.212162 -10.210556 -10.210531 -9.451602 -9.451579 -7.213970 -7.213948 -7.209121 -7.209101 -7.207811 -7.207793 -2.674046 -1.709250 -1.654856 -1.653581 -1.247763 -1.059580 -0.946765 -0.921361 -0.850930 -0.801061 -0.795563 -0.782648 -0.735292 -0.648681 -0.630744 -0.591213 -0.585698 -0.585086 -0.526231 -0.489347 -0.479202 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2.29665 2.31646 2.34031 2.40017 2.51566 2.54216 2.56365 2.58167 2.58313 2.59391 2.60719 2.62191 2.62549 2.66538 2.69816 2.70550 2.73693 2.74149 2.79732 2.80567 2.83457 2.85039 2.94784 2.98819 3.02108 3.03399 3.04093 3.11487 3.22820 3.36235 3.50924 3.63895 3.81235 39.52682 1-A. 2.0E-4 1.0 -2.0E-4 0.7538 -0.0 0.6571 -0.6571 3.0E-4 0.7538 -0.1248 -0.1227 0.2475 4.358 4.287 -8.645 1.555 1.53 -3.085 1.454 1.43 -2.884 1 Mo 95 0.6332 -0.5096 0.5825 0.7607 0.271 -0.5898 0.1427 0.8166 0.5593 -0.6131 0.2592 0.3539 -32.089 13.566 18.523 -11.45 4.841 6.609 -10.704 4.525 6.179 2 Cl 35 0.8495 2.0E-4 -0.5276 -9.0E-4 1.0 -0.0011 0.5276 0.0014 0.8495 -0.0866 -0.0161 0.1027 6.269 1.162 -7.43 2.237 0.414 -2.651 2.091 0.387 -2.479 3 O 17 0.6331 0.5101 0.5822 0.761 -0.2726 -0.5887 -0.1416 0.8158 -0.5607 -0.6126 0.2589 0.3538 -32.065 13.55 18.514 -11.441 4.835 6.606 -10.696 4.52 6.176 4 Cl 35 0.1362 -0.0034 0.9907 -0.4362 0.8976 0.0631 0.8895 0.4408 -0.1208 -0.0872 0.0396 0.0476 -11.707 5.318 6.388 -4.177 1.898 2.28 -3.905 1.774 2.131 5 C 13 0.7601 0.6433 -0.0915 -0.6374 0.7656 0.0874 0.1263 -0.0081 0.992 -0.0927 -0.0903 0.1829 -12.434 -12.115 24.549 -4.437 -4.323 8.76 -4.148 -4.041 8.189 6 C 13 0.1546 -1.0E-4 0.988 -3.0E-4 1.0 2.0E-4 0.988 3.0E-4 -0.1546 -0.1203 0.0488 0.0715 -16.139 6.542 9.597 -5.759 2.335 3.424 -5.384 2.182 3.201 7 C 13 0.761 -0.6423 -0.0915 0.6363 0.7664 -0.0882 0.1267 0.0089 0.9919 -0.0927 -0.0903 0.1829 -12.435 -12.115 24.55 -4.437 -4.323 8.76 -4.148 -4.041 8.189 8 C 13 0.1363 0.0034 0.9907 0.436 0.8977 -0.0631 0.8895 -0.4406 -0.1209 -0.0872 0.0396 0.0476 -11.707 5.319 6.388 -4.177 1.898 2.279 -3.905 1.774 2.131 9 C 13 -2.0E-4 1.0 2.0E-4 0.9902 2.0E-4 -0.1395 0.1395 -1.0E-4 0.9902 -0.1078 -0.0992 0.2071 -14.471 -13.315 27.786 -5.164 -4.751 9.915 -4.827 -4.441 9.268 10 C 13 0.1891 -0.0821 0.9785 -0.4837 0.8594 0.1656 0.8545 0.5047 -0.1228 -0.0028 -0.0022 0.005 -1.474 -1.172 2.646 -0.526 -0.418 0.944 -0.492 -0.391 0.883 11 H 1 0.938 -0.3435 -0.0469 0.0514 0.004 0.9987 0.3429 0.9391 -0.0214 -0.0086 -0.0027 0.0113 -4.567 -1.438 6.005 -1.63 -0.513 2.143 -1.524 -0.48 2.003 12 H 1 0.9378 0.3438 -0.048 0.0524 -0.0037 0.9986 -0.3431 0.939 0.0215 -0.0086 -0.0027 0.0113 -4.569 -1.437 6.006 -1.63 -0.513 2.143 -1.524 -0.479 2.003 13 H 1 0.1891 0.082 0.9785 0.4835 0.8595 -0.1654 0.8547 -0.5044 -0.1229 -0.0028 -0.0022 0.005 -1.474 -1.172 2.646 -0.526 -0.418 0.944 -0.492 -0.391 0.883 14 H 1 -1.0E-4 1.0 1.0E-4 0.1449 -1.0E-4 0.9894 0.9894 2.0E-4 -0.1449 -0.0139 -3.0E-4 0.0142 -7.39 -0.178 7.568 -2.637 -0.063 2.701 -2.465 -0.059 2.525 15 H 1 0.9867 -3.0E-4 -0.1623 6.0E-4 1.0 0.0014 0.1623 -0.0015 0.9867 -0.6723 -0.6287 1.301 -25.929 -24.249 50.178 -9.252 -8.653 17.905 -8.649 -8.089 16.738 16 N 14 -0.6141 0.7847 0.0846 0.7734 0.6197 -0.1334 0.1571 0.0165 0.9874 -0.3175 -0.3068 0.6243 22.973 22.2 -45.173 8.197 7.921 -16.119 7.663 7.405 -15.068 17 O 17 8.6524 -0.0002 0.3000 8.6576 -90.2253 -103.0098 -108.0958 -0.0013 -2.8742 -0.0056 10.2183 -2.5661 -7.6522 -0.0013 -2.8742 -0.0056 74.2253 0.0019 14.3472 4.2929 0.0034 -6.0382 -31.1350 -0.0066 7.3046 -0.0007 -4000.1703 -853.2506 -372.3825 -0.0384 -90.3270 -0.0027 0.0004 -0.4051 -0.0049 -841.5983 -910.9505 -212.4256 -0.0035 -18.2527 0.0023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C205-2 UVIQOSKI 2023-06-13T00:00:00.000 0 cis-7-s-nowater wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1499.8758804 S2=0.913968 S2-1=0. S2A=0.170541 RMSD=3.897e-09 Dipole=3.4038533,-0.005607,-0.1257616 Quadrupole=7.6067002,-1.9078424,-5.6988578,-0.0153196,2.1066132,-0.0070952 PG=C01 [X(C6H5Cl2Mo1N1O3)] 0 -1.4768002646 0.0059145859 -0.3198283507 0 -2.3896519846 1.724639553 0.9217060429 0 -2.4078330853 0.0073369368 -1.6824830446 0 -2.3935355256 -1.7107911727 0.9218032238 0 4.4583311906 1.2088477063 0.2016298534 0 3.0817867368 1.228016486 0.0195637372 0 2.3999285498 -0.0002884858 -0.0804671882 0 3.0773184225 -1.2311119307 0.0189450506 0 4.4539133475 -1.2170494216 0.2010942936 0 5.149150856 -0.0053842088 0.2925675587 0 5.0000478284 2.1541009398 0.2795869716 0 2.5261307962 2.1639094779 -0.0446720958 0 2.5182392536 -2.1649460805 -0.0455723988 0 4.9921556679 -2.1643070186 0.2787848679 0 6.2309389568 -0.007392012 0.4426186461 0 1.0392105501 0.002243089 -0.2995505382 0 0.2944272305 -1.0590822069 -0.3964468769 0 0.2977054731 1.0662807627 -0.3929807526