Gaussian 16 GINC-NODE9 SOFIA trans-9-s wfn stability ES64L-G16RevA.03 15-May-2020 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 61 61 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFc SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; g16 Output=trans-9-s.log Chk=trans-9-s.chk #UB3PW91/Def2SVP Opt=CalcFc SCF=tight gfinput Integral(SuperFineGrid) 1/10=4,18=20,19=15,26=6,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 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=1,18=20,25=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=2,14=-2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 trans-9-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-9-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 15 16 19 2 3 15 18 19 5 9 10 6 11 7 15 8 12 9 13 14 16 17 20 2.3337 1.6518 1.9909 2.3685 1.9525 1.3915 1.3966 1.0922 1.4077 1.0905 1.4098 1.398 1.3881 1.0896 1.4005 1.0925 1.0926 1.3411 1.009 0.9693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 18 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 6 15 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 15 15 16 19 3 15 18 19 15 18 19 18 19 19 9 10 10 6 11 11 7 15 15 8 12 12 9 13 13 8 14 14 6 16 16 17 20 105.4673 94.8255 89.5548 136.8464 99.5783 102.7101 117.6706 155.2322 77.6774 82.4782 120.3718 119.3958 120.2243 119.3949 120.5111 120.0447 120.3831 119.251 120.3658 119.3124 119.3678 121.3122 120.4747 119.4864 120.0377 120.0492 119.9997 119.9494 128.0279 118.3685 113.0637 101.4368 116.1477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 18 18 19 19 2 3 15 18 9 9 10 10 5 5 10 10 4 4 11 11 5 5 15 15 5 5 7 7 6 6 12 12 7 7 13 13 1 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 15 19 19 19 19 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 16 16 6 16 6 16 6 16 6 16 20 20 20 20 6 11 6 11 8 14 8 14 7 15 7 15 8 12 8 12 1 16 1 16 9 13 9 13 4 14 4 14 17 17 81.3839 -107.6786 -25.2148 145.7227 -179.1561 -8.2186 -141.6507 29.2868 -78.229 103.4595 -162.0802 3.011 0.6123 -176.8345 179.5825 2.1357 0.2632 179.7818 -178.6984 0.8202 -1.3693 178.7217 176.0896 -3.8193 1.2424 -179.7476 -178.8497 0.1603 -32.7381 155.9257 147.3529 -23.9832 -0.3585 179.2529 -179.3486 0.2628 -0.392 -179.9108 179.9988 0.48 -22.488 149.7619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 259 A 242 A 438 259 1121.2757816875 20 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00607 0.01176 0.01412 0.01642 0.01753 0.01851 0.02165 0.02334 0.02528 0.02727 0.02830 0.02895 0.03060 0.05397 0.06007 0.06440 0.08058 0.08613 0.09460 0.10640 0.10751 0.11154 0.11530 0.11800 0.12113 0.12381 0.13392 0.17748 0.18312 0.18923 0.19264 0.19750 0.20928 0.23838 0.26380 0.30157 0.31196 0.35681 0.36297 0.36369 0.36516 0.36893 0.37501 0.41026 0.44591 0.46529 0.47723 0.49663 0.52145 0.52737 0.55175 0.59709 0.71135 -1.42955632e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.41074 3.12291 4.01311 4.44063 3.68419 2.62472 2.64260 2.06399 2.67078 2.05856 2.67445 2.61464 2.62112 2.05819 2.64769 2.06458 2.06452 2.51052 1.91415 1.83138 1.89101 1.57579 1.59466 2.33255 1.71686 1.80373 2.04893 2.73108 1.33635 1.49085 2.10325 2.08220 2.09770 2.08850 2.09531 2.09903 2.09051 2.08387 2.10876 2.08705 2.08279 2.11322 2.10438 2.08456 2.09422 2.09260 2.09526 2.09531 2.25185 2.03890 1.98845 1.77707 2.04554 1.24854 -1.99562 -0.64682 2.39220 2.89068 -0.35349 -2.67659 0.36243 -1.49018 1.82917 -2.83844 0.03727 0.00726 -3.10639 3.13969 0.02604 0.00263 -3.14131 -3.12971 0.00953 -0.01447 3.11651 3.09912 -0.05310 0.01181 3.13596 -3.11901 0.00515 -0.28039 2.96134 2.85047 -0.19099 -0.00193 3.13195 -3.12578 0.00811 -0.00533 3.13861 -3.13917 0.00477 -0.25771 2.79674 -0.00002 0.00001 0.00001 0.00007 0.00007 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00007 0.00001 -0.00019 0.00020 0.00006 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00003 -0.00016 -0.00014 -0.00007 0.00014 0.00023 0.00005 0.00010 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00027 -0.00020 -0.00028 -0.00020 -0.00033 -0.00026 -0.00045 -0.00038 -0.00006 -0.00001 -0.00017 0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00007 0.00002 0.00013 0.00001 0.00011 -0.00010 -0.00000 0.00017 0.00009 0.00027 0.00020 0.00001 0.00005 -0.00009 -0.00005 -0.00001 0.00001 -0.00005 -0.00003 0.00028 0.00035 -0.00017 0.00000 0.00035 0.00033 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00010 0.00000 0.00001 0.00018 0.00015 -0.00023 -0.00012 0.00005 0.00008 -0.00003 -0.00013 -0.00007 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00008 -0.00006 0.00006 -0.00015 0.00010 -0.00004 0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00018 0.00005 0.00012 -0.00000 -0.00019 0.00020 0.00009 -0.00001 -0.00011 -0.00005 -0.00016 0.00004 -0.00007 0.00047 0.00024 0.00027 0.00016 0.00022 0.00024 0.00017 0.00019 0.00002 -0.00005 0.00007 0.00000 -0.00031 -0.00026 -0.00033 -0.00028 0.00017 0.00023 0.00012 0.00018 -0.00002 0.00009 0.00003 0.00014 0.00007 0.00007 0.00000 0.00000 -0.00016 -0.00010 -0.00016 -0.00010 0.00020 0.00009 -0.00024 0.00002 0.00015 0.00053 0.00029 0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00012 -0.00001 0.00001 0.00019 0.00014 -0.00026 -0.00028 -0.00009 0.00001 0.00011 0.00010 -0.00001 0.00008 -0.00003 0.00003 -0.00000 -0.00003 0.00009 -0.00006 0.00007 -0.00015 0.00008 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00015 0.00004 0.00010 0.00003 -0.00014 -0.00007 -0.00011 -0.00028 -0.00032 -0.00039 -0.00042 -0.00041 -0.00045 0.00041 0.00023 0.00010 0.00017 0.00025 0.00022 0.00020 0.00016 0.00000 -0.00008 0.00006 -0.00003 -0.00034 -0.00019 -0.00031 -0.00015 0.00018 0.00034 0.00002 0.00018 0.00015 0.00018 0.00031 0.00034 0.00008 0.00012 -0.00009 -0.00005 -0.00017 -0.00009 -0.00021 -0.00013 0.00048 0.00044 4.41051 3.12292 4.01326 4.44116 3.68448 2.62472 2.64261 2.06399 2.67077 2.05859 2.67441 2.61459 2.62113 2.05820 2.64770 2.06457 2.06452 2.51040 1.91414 1.83139 1.89121 1.57593 1.59441 2.33227 1.71677 1.80374 2.04904 2.73118 1.33634 1.49094 2.10322 2.08223 2.09770 2.08847 2.09540 2.09897 2.09057 2.08372 2.10884 2.08701 2.08281 2.11324 2.10437 2.08457 2.09422 2.09264 2.09525 2.09529 2.25170 2.03894 1.98855 1.77710 2.04540 1.24847 -1.99573 -0.64711 2.39188 2.89029 -0.35391 -2.67700 0.36199 -1.48977 1.82940 -2.83834 0.03744 0.00751 -3.10617 3.13988 0.02620 0.00264 -3.14140 -3.12965 0.00950 -0.01481 3.11632 3.09881 -0.05325 0.01198 3.13630 -3.11899 0.00533 -0.28024 2.96153 2.85078 -0.19064 -0.00185 3.13207 -3.12586 0.00806 -0.00550 3.13853 -3.13938 0.00465 -0.25723 2.79718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.001461 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.134908e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 15 16 19 2 3 15 18 19 5 9 10 6 11 7 15 8 12 9 13 14 16 17 20 2.3341 1.6526 2.1236 2.3499 1.9496 1.3889 1.3984 1.0922 1.4133 1.0893 1.4153 1.3836 1.387 1.0891 1.4011 1.0925 1.0925 1.3285 1.0129 0.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 18 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 6 15 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 15 15 16 19 3 15 18 19 15 18 19 18 19 19 9 10 10 6 11 11 7 15 15 8 12 12 9 13 13 8 14 14 6 16 16 17 20 108.347 90.2861 91.3676 133.6454 98.3689 103.3461 117.3953 156.4795 76.5672 85.4196 120.5073 119.3013 120.1893 119.6621 120.0526 120.2658 119.7772 119.397 120.823 119.5789 119.335 121.0784 120.5721 119.4364 119.99 119.8974 120.0498 120.0526 129.0216 116.8203 113.9295 101.8188 117.2008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 18 18 19 19 2 3 15 18 9 9 10 10 5 5 10 10 4 4 11 11 5 5 15 15 5 5 7 7 6 6 12 12 7 7 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 16 6 16 6 16 6 16 6 16 20 20 20 20 6 11 6 11 8 14 8 14 7 15 7 15 8 12 8 12 1 16 1 16 9 13 9 13 4 14 4 14 17 71.5362 -114.3407 -37.0601 137.063 165.6236 -20.2533 -153.3571 20.766 -85.3813 104.8038 -162.6306 2.1356 0.4159 -177.9828 179.8908 1.4921 0.1509 -179.984 -179.3194 0.5458 -0.8288 178.5626 177.5664 -3.0422 0.6765 179.6774 -178.706 0.2949 -16.065 169.6724 163.3198 -10.9428 -0.1107 179.4475 -179.0937 0.4645 -0.3056 179.8292 -179.8614 0.2735 -14.7658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 2.333665 0.000000 1.651839 3.198539 0.000000 4.775477 4.922470 4.273573 0.000000 3.420395 3.670041 3.159847 1.391486 0.000000 3.057311 3.891741 3.224589 2.416776 1.407723 0.000000 4.276437 5.257513 4.395223 2.803903 2.444745 1.409803 0.000000 5.413564 6.183837 5.243868 2.423001 2.801514 2.414666 1.388128 0.000000 5.622622 6.050592 5.196645 1.396644 2.419104 2.788703 2.420788 1.400502 0.000000 5.372628 5.209743 4.711076 1.092205 2.149673 3.405973 3.895998 3.414420 2.163165 0.000000 3.024575 2.821249 2.759593 2.160163 1.090522 2.169827 3.431135 3.891051 3.409518 2.481528 0.000000 4.537508 5.746432 4.877664 3.893339 3.426057 2.163661 1.089597 2.164767 3.416288 4.985444 4.322790 0.000000 6.360070 7.223300 6.212011 3.412942 3.894040 3.405514 2.147907 1.092535 2.164920 4.316995 4.983523 2.492242 0.000000 6.676744 7.019230 6.144159 2.161069 3.407662 3.881265 3.408051 2.164001 1.092564 2.492760 4.310571 4.317906 2.492851 0.000000 1.990850 3.192354 2.790422 3.688965 2.420628 1.398019 2.436121 3.695642 4.186571 4.567378 2.652189 2.663279 4.579990 5.279115 0.000000 2.880805 4.055049 3.955842 4.675802 3.552024 2.285135 2.684829 4.058461 4.881658 5.640599 3.905814 2.380158 4.718426 5.946446 1.341060 0.000000 2.651570 4.175518 3.865146 5.437266 4.235509 3.032149 3.500716 4.888293 5.708336 6.369644 4.450423 3.105327 5.523815 6.781345 1.831191 1.009048 0.000000 2.368521 3.312097 3.171762 7.026374 5.695765 5.423095 6.599407 7.768022 7.957524 7.481074 5.092769 6.726372 8.689660 8.991675 4.258711 4.784891 4.181632 0.000000 1.952465 3.988246 3.088064 5.959632 4.674574 3.751953 4.496472 5.819380 6.446277 6.766733 4.635296 4.280936 6.545362 7.520339 2.473152 2.448408 1.606521 2.865536 0.000000 2.533694 4.404700 3.659439 6.881315 5.575354 4.708505 5.459229 6.785598 7.407176 7.649310 5.439460 5.195971 7.495083 8.480058 3.403146 3.292789 2.361301 2.544285 0.969280 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; 1.0462338 0.3030208 0.2716400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.334066 0.000000 1.652572 3.256860 0.000000 4.834397 4.734329 4.398759 0.000000 3.462961 3.535870 3.232295 1.388939 0.000000 3.181856 3.748692 3.389817 2.422713 1.413315 0.000000 4.462583 5.066580 4.657383 2.803674 2.446860 1.415256 0.000000 5.585710 5.952013 5.520670 2.423187 2.801932 2.421734 1.387037 0.000000 5.745854 5.822404 5.420229 1.398405 2.420062 2.798376 2.421535 1.401098 0.000000 5.384710 5.038619 4.767981 1.092215 2.146382 3.410948 3.895863 3.414858 2.164385 0.000000 2.968085 2.781209 2.650667 2.152035 1.089342 2.176249 3.436121 3.890882 3.406462 2.469152 0.000000 4.759519 5.573432 5.163996 3.892679 3.429604 2.167838 1.089147 2.160967 3.414871 4.984880 4.331575 0.000000 6.555112 6.974842 6.522837 3.413400 3.894445 3.411772 2.146385 1.092526 2.164940 4.317893 4.983383 2.486278 0.000000 6.797017 6.775897 6.371958 2.163133 3.408084 3.890869 3.408966 2.165585 1.092497 2.494722 4.305560 4.316065 2.494319 0.000000 2.123644 3.163421 2.874445 3.680511 2.414859 1.383607 2.433926 3.690858 4.181745 4.558317 2.655331 2.668491 4.576018 5.274196 0.000000 2.969964 4.075919 3.962304 4.692272 3.574534 2.273862 2.657744 4.042306 4.885499 5.665825 3.953208 2.328403 4.692754 5.951388 1.328509 0.000000 2.676123 4.147228 3.819707 5.454981 4.235336 3.056249 3.590100 4.973585 5.764920 6.371493 4.422645 3.234914 5.628929 6.841855 1.828166 1.012925 0.000000 2.349878 3.351357 3.169500 7.039481 5.698003 5.523087 6.783393 7.933868 8.052581 7.430985 4.991706 6.974176 8.895056 9.082853 4.379862 4.898050 4.257397 0.000000 1.949591 3.940834 3.081689 6.027678 4.700330 3.854384 4.716526 6.038678 6.602424 6.790124 4.563382 4.565118 6.809121 7.684669 2.527286 2.439418 1.565771 2.931064 0.000000 2.543113 4.403354 3.671963 6.954469 5.609225 4.810629 5.671645 7.002903 7.565497 7.678787 5.381311 5.469072 7.758616 8.648140 3.466269 3.289241 2.331609 2.656349 0.969123 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; 1.0568818 0.2948423 0.2647397 0.2519 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=881954395. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 6.51D-01 2.50D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.86D-01 2.82D-01. 57 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 2.32D-02 1.86D-02. 57 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 4.08D-04 4.03D-03. 57 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 7.56D-06 4.66D-04. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 6.91D-08 3.61D-05. 54 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.97D-10 2.44D-06. 32 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 3.00D-12 1.92D-07. 4 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.16D-14 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-16 Solved reduced A of dimension 432 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 17 8 6 6 6 6 6 6 1 1 1 1 1 7 8 1 17 8 1 -0.010279702 -0.004194506 -0.005921961 0.000752072 0.000108944 0.000709072 0.000408901 0.000868717 -0.000372135 -0.000541491 -0.000220238 0.000144321 0.000401685 -0.000303532 -0.000360741 -0.000487143 -0.000410128 0.000935170 0.000116894 0.000171830 0.000145160 0.000061012 0.000044775 -0.000012698 0.000248027 0.000249608 0.000054917 -0.000026258 0.000004501 -0.000010441 -0.000028120 0.000002829 -0.000148844 0.000028194 0.000022723 -0.000012799 -0.000017879 -0.000009478 -0.000000338 -0.000014616 0.000016510 -0.000047064 0.009255969 0.003951944 0.005730215 0.000594577 -0.000496166 -0.001518371 -0.000710801 -0.000083774 -0.000041842 -0.000612888 -0.000352317 0.000177454 0.000826565 0.000877062 0.000828900 0.000025004 -0.000249305 -0.000277973 0.010279702 0.002247532 0.6573 0.7050 0.6883 0.7036 0.7169 0.8162 0.7240 0.7255 0.7317 13 -1501.13876810 0.7309 PT16758.099S 2020-05-15T18:41:00.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1387681 0.730913 0. 0.104819 8.291E-9 3.021E-5 C01 [X(C6H7Cl2Mo1N1O3)] 1.8732598 1.4964964 0.6128149 0.000091382 -0.000073985 -0.000021507 -0.000025585 0.000009660 -0.000034655 0.000035496 -0.000010043 -0.000035570 0.000019181 0.000009531 0.000021526 -0.000002308 0.000007021 0.000030830 0.000015320 0.000018856 -0.000007139 -0.000024452 0.000001684 0.000008391 -0.000001351 0.000012817 0.000033633 0.000000200 0.000015179 0.000040245 0.000023808 0.000010653 0.000029777 -0.000006765 -0.000006291 0.000007592 -0.000020776 0.000006597 0.000021629 -0.000011872 0.000016049 0.000046353 0.000009671 0.000018291 0.000053352 0.000023885 0.000027301 -0.000003513 -0.000037589 -0.000024679 -0.000038262 -0.000005890 -0.000016522 -0.000021110 -0.000053403 -0.000053690 -0.000054138 -0.000015857 0.000051689 -0.000026325 -0.000013095 -0.000020119 -0.000051110 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-NODE9 SOFIA trans-9-sfrequency and population ES64L-G16RevA.03 15-May-2020 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; Chk=trans-9-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 trans-9-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-9-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 15 16 19 2 3 15 18 19 5 9 10 6 11 7 15 8 12 9 13 14 16 17 20 2.3341 1.6526 2.1236 2.3499 1.9496 1.3889 1.3984 1.0922 1.4133 1.0893 1.4153 1.3836 1.387 1.0891 1.4011 1.0925 1.0925 1.3285 1.0129 0.9691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 18 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 6 15 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 15 15 16 19 3 15 18 19 15 18 19 18 19 19 9 10 10 6 11 11 7 15 15 8 12 12 9 13 13 8 14 14 6 16 16 17 20 108.347 90.2861 91.3676 133.6454 98.3689 103.3461 117.3953 156.4795 76.5672 85.4196 120.5073 119.3013 120.1893 119.6621 120.0526 120.2658 119.7772 119.397 120.823 119.5789 119.335 121.0784 120.5721 119.4364 119.99 119.8974 120.0498 120.0526 129.0216 116.8203 113.9295 101.8188 117.2008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 18 18 19 19 2 3 15 18 9 9 10 10 5 5 10 10 4 4 11 11 5 5 15 15 5 5 7 7 6 6 12 12 7 7 13 13 1 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 15 19 19 19 19 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 16 16 6 16 6 16 6 16 6 16 20 20 20 20 6 11 6 11 8 14 8 14 7 15 7 15 8 12 8 12 1 16 1 16 9 13 9 13 4 14 4 14 17 17 71.5362 -114.3407 -37.0601 137.063 165.6236 -20.2533 -153.3571 20.766 -85.3813 104.8038 -162.6306 2.1356 0.4159 -177.9828 179.8908 1.4921 0.1509 -179.984 -179.3194 0.5458 -0.8288 178.5626 177.5664 -3.0422 0.6765 179.6774 -178.706 0.2949 -16.065 169.6724 163.3198 -10.9428 -0.1107 179.4475 -179.0937 0.4645 -0.3056 179.8292 -179.8614 0.2735 -14.7658 160.2415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00431 0.00513 0.01077 0.01310 0.01488 0.01710 0.01812 0.02155 0.02313 0.02468 0.02712 0.02788 0.02861 0.02912 0.04026 0.04687 0.06294 0.07195 0.08018 0.09373 0.10137 0.10751 0.10929 0.11199 0.11669 0.12110 0.12259 0.12371 0.13789 0.16413 0.18236 0.18775 0.18982 0.20050 0.23178 0.26132 0.29569 0.30171 0.34475 0.36293 0.36311 0.36515 0.36864 0.37375 0.40347 0.43894 0.45550 0.46922 0.49945 0.52242 0.52642 0.57671 0.59416 0.73120 Angle between quadratic step and forces= 56.11 degrees. 1 2 0.00036994 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.41074 3.12291 4.01311 4.44063 3.68419 2.62472 2.64260 2.06399 2.67078 2.05856 2.67445 2.61464 2.62112 2.05819 2.64769 2.06458 2.06452 2.51052 1.91415 1.83138 1.89101 1.57579 1.59466 2.33255 1.71686 1.80373 2.04893 2.73108 1.33635 1.49085 2.10325 2.08220 2.09770 2.08850 2.09531 2.09903 2.09051 2.08387 2.10876 2.08705 2.08279 2.11322 2.10438 2.08456 2.09422 2.09260 2.09526 2.09531 2.25185 2.03890 1.98845 1.77707 2.04554 1.24854 -1.99562 -0.64682 2.39220 2.89068 -0.35349 -2.67659 0.36243 -1.49018 1.82917 -2.83844 0.03727 0.00726 -3.10639 3.13969 0.02604 0.00263 -3.14131 -3.12971 0.00953 -0.01447 3.11651 3.09912 -0.05310 0.01181 3.13596 -3.11901 0.00515 -0.28039 2.96134 2.85047 -0.19099 -0.00193 3.13195 -3.12578 0.00811 -0.00533 3.13861 -3.13917 0.00477 -0.25771 2.79674 -0.00002 0.00001 0.00001 0.00007 0.00007 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00026 0.00002 0.00017 0.00054 0.00028 0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00012 -0.00002 0.00001 0.00022 0.00019 -0.00031 -0.00031 -0.00017 -0.00005 0.00010 0.00024 -0.00002 0.00017 -0.00003 0.00003 -0.00000 -0.00003 0.00010 -0.00007 0.00008 -0.00016 0.00008 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00014 0.00004 0.00010 0.00003 -0.00013 -0.00006 0.00002 -0.00030 -0.00023 -0.00034 -0.00026 -0.00044 -0.00037 0.00050 0.00032 0.00010 0.00028 0.00025 0.00020 0.00019 0.00014 -0.00000 -0.00009 0.00006 -0.00003 -0.00034 -0.00017 -0.00028 -0.00011 0.00017 0.00037 -0.00000 0.00020 0.00011 0.00004 0.00028 0.00021 0.00008 0.00014 -0.00012 -0.00007 -0.00017 -0.00008 -0.00022 -0.00013 0.00040 0.00045 -0.00026 0.00002 0.00017 0.00054 0.00028 0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00012 -0.00002 0.00001 0.00022 0.00019 -0.00031 -0.00031 -0.00017 -0.00005 0.00010 0.00024 -0.00002 0.00017 -0.00003 0.00003 -0.00000 -0.00003 0.00010 -0.00007 0.00008 -0.00016 0.00008 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00014 0.00004 0.00010 0.00003 -0.00013 -0.00006 0.00002 -0.00030 -0.00023 -0.00034 -0.00026 -0.00044 -0.00037 0.00050 0.00032 0.00010 0.00028 0.00025 0.00020 0.00019 0.00014 -0.00000 -0.00009 0.00006 -0.00003 -0.00034 -0.00017 -0.00028 -0.00011 0.00017 0.00037 -0.00000 0.00020 0.00011 0.00004 0.00028 0.00021 0.00008 0.00014 -0.00012 -0.00007 -0.00017 -0.00008 -0.00022 -0.00013 0.00040 0.00045 4.41048 3.12293 4.01327 4.44117 3.68448 2.62472 2.64261 2.06399 2.67076 2.05860 2.67440 2.61459 2.62113 2.05820 2.64769 2.06457 2.06452 2.51040 1.91413 1.83139 1.89124 1.57598 1.59436 2.33225 1.71669 1.80368 2.04903 2.73132 1.33633 1.49103 2.10322 2.08223 2.09770 2.08846 2.09542 2.09897 2.09059 2.08371 2.10883 2.08700 2.08281 2.11324 2.10437 2.08457 2.09422 2.09264 2.09525 2.09529 2.25172 2.03894 1.98854 1.77711 2.04541 1.24848 -1.99560 -0.64713 2.39197 2.89034 -0.35375 -2.67703 0.36207 -1.48968 1.82950 -2.83834 0.03756 0.00751 -3.10618 3.13988 0.02618 0.00263 -3.14141 -3.12965 0.00950 -0.01480 3.11634 3.09884 -0.05321 0.01198 3.13633 -3.11901 0.00535 -0.28027 2.96138 2.85075 -0.19078 -0.00185 3.13209 -3.12589 0.00804 -0.00550 3.13854 -3.13939 0.00464 -0.25731 2.79719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.001712 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.683369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 15 16 19 2 3 15 18 19 5 9 10 6 11 7 15 8 12 9 13 14 16 17 20 2.3341 1.6526 2.1236 2.3499 1.9496 1.3889 1.3984 1.0922 1.4133 1.0893 1.4153 1.3836 1.387 1.0891 1.4011 1.0925 1.0925 1.3285 1.0129 0.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 18 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 6 15 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 15 15 16 19 3 15 18 19 15 18 19 18 19 19 9 10 10 6 11 11 7 15 15 8 12 12 9 13 13 8 14 14 6 16 16 17 20 108.347 90.2861 91.3676 133.6454 98.3689 103.3461 117.3953 156.4795 76.5672 85.4196 120.5073 119.3013 120.1893 119.6621 120.0526 120.2658 119.7772 119.397 120.823 119.5789 119.335 121.0784 120.5721 119.4364 119.99 119.8974 120.0498 120.0526 129.0216 116.8203 113.9295 101.8188 117.2008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 18 18 19 19 2 3 15 18 9 9 10 10 5 5 10 10 4 4 11 11 5 5 15 15 5 5 7 7 6 6 12 12 7 7 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 19 19 19 19 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 16 6 16 6 16 6 16 6 16 20 20 20 20 6 11 6 11 8 14 8 14 7 15 7 15 8 12 8 12 1 16 1 16 9 13 9 13 4 14 4 14 17 71.5362 -114.3407 -37.0601 137.063 165.6236 -20.2533 -153.3571 20.766 -85.3813 104.8038 -162.6306 2.1356 0.4159 -177.9828 179.8908 1.4921 0.1509 -179.984 -179.3194 0.5458 -0.8288 178.5626 177.5664 -3.0422 0.6765 179.6774 -178.706 0.2949 -16.065 169.6724 163.3198 -10.9428 -0.1107 179.4475 -179.0937 0.4645 -0.3056 179.8292 -179.8614 0.2735 -14.7658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1115.0862854155 20 20 20 1.00e+00 60 F 0.000000 2.334066 0.000000 1.652572 3.256860 0.000000 4.834397 4.734329 4.398759 0.000000 3.462961 3.535870 3.232295 1.388939 0.000000 3.181856 3.748692 3.389817 2.422713 1.413315 0.000000 4.462583 5.066580 4.657383 2.803674 2.446860 1.415256 0.000000 5.585710 5.952013 5.520670 2.423187 2.801932 2.421734 1.387037 0.000000 5.745854 5.822404 5.420229 1.398405 2.420062 2.798376 2.421535 1.401098 0.000000 5.384710 5.038619 4.767981 1.092215 2.146382 3.410948 3.895863 3.414858 2.164385 0.000000 2.968085 2.781209 2.650667 2.152035 1.089342 2.176249 3.436121 3.890882 3.406462 2.469152 0.000000 4.759519 5.573432 5.163996 3.892679 3.429604 2.167838 1.089147 2.160967 3.414871 4.984880 4.331575 0.000000 6.555112 6.974842 6.522837 3.413400 3.894445 3.411772 2.146385 1.092526 2.164940 4.317893 4.983383 2.486278 0.000000 6.797017 6.775897 6.371958 2.163133 3.408084 3.890869 3.408966 2.165585 1.092497 2.494722 4.305560 4.316065 2.494319 0.000000 2.123644 3.163421 2.874445 3.680511 2.414859 1.383607 2.433926 3.690858 4.181745 4.558317 2.655331 2.668491 4.576018 5.274196 0.000000 2.969964 4.075919 3.962304 4.692272 3.574534 2.273862 2.657744 4.042306 4.885499 5.665825 3.953208 2.328403 4.692754 5.951388 1.328509 0.000000 2.676123 4.147228 3.819707 5.454981 4.235336 3.056249 3.590100 4.973585 5.764920 6.371493 4.422645 3.234914 5.628929 6.841855 1.828166 1.012925 0.000000 2.349878 3.351357 3.169500 7.039481 5.698003 5.523087 6.783393 7.933868 8.052581 7.430985 4.991706 6.974176 8.895056 9.082853 4.379862 4.898050 4.257397 0.000000 1.949591 3.940834 3.081689 6.027678 4.700330 3.854384 4.716526 6.038678 6.602424 6.790124 4.563382 4.565118 6.809121 7.684669 2.527286 2.439418 1.565771 2.931064 0.000000 2.543113 4.403354 3.671963 6.954469 5.609225 4.810629 5.671645 7.002903 7.565497 7.678787 5.381311 5.469072 7.758616 8.648140 3.466269 3.289241 2.331609 2.656349 0.969123 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; 1.0568818 0.2948423 0.2647397 1 -1501.13876810 0.7309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=881954395. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 9.02D+02 1.55D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 1.89D+02 2.71D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.28D+01 7.52D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.42D-01 7.30D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 2.47D-03 6.97D-03. 60 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 1.84D-05 5.25D-04. 58 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 1.21D-07 3.94D-05. 29 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 6.39D-10 2.06D-06. 5 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.92D-12 1.63D-07. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.24D-14 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 63 vectors. Isotropic polarizability for W= 0.000000 186.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5717.800S 2020-05-15T18:46:58.000 -7.8396 0.0014 0.0024 0.0026 14.3108 34.6589 41.2547 63.6473 82.8390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2364 62.9990 76.6087 113.4874 122.2169 147.2413 161.8590 183.1788 221.7001 225.9108 248.2743 303.8007 346.9938 371.0477 394.6194 411.2002 420.4179 471.9699 492.8359 550.0958 617.6332 630.9859 662.7891 687.2438 782.8036 789.0961 831.6869 879.2136 895.3044 938.0171 999.1245 1000.9738 1025.8827 1047.8555 1067.7668 1110.9198 1168.4743 1177.3976 1201.2241 1280.7311 1331.3401 1397.0635 1484.5744 1500.0438 1584.0208 1627.6958 1644.7910 2977.3535 3203.3194 3212.8757 3222.3750 3245.2169 3251.2212 3811.2898 5.8758 10.4918 8.5472 13.9157 7.3828 19.3108 6.3480 9.6430 9.6507 9.7648 9.0411 6.7241 27.4901 13.0605 6.0187 3.0353 4.6099 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0.0473323 0.0218634 -0.072174 -0.1905272 0.1980188 0.0785302 0.4147185 -0.0741478 -0.0020901 0.1936992 0.0006902 -0.1261855 0.0930463 -0.0389707 -0.0376461 -0.0672661 0.0535013 0.0564581 -0.0469483 0.0602976 -0.0505061 0.0735917 0.0115067 0.0089283 0.0434659 -0.0089052 -0.0616142 0.0311372 -0.057486 0.105747 0.0829151 -0.0370174 -0.0205656 -0.0355605 0.0851679 -0.0087544 -0.0226862 -0.0003086 0.1192001 0.1230524 0.0392189 0.0211983 0.0145587 0.0631759 -0.0266693 -0.0123803 -0.0336803 0.1220712 -0.0149317 -0.0674836 -0.0190302 -0.0769855 0.0373 -0.0338648 -0.0236865 -0.0340147 0.1201971 -0.0464423 0.0317422 0.0283987 0.0333206 0.0925188 -0.0173595 0.0263249 -0.0201619 0.1184522 0.5522655 -0.2203471 -0.1652181 -0.4188892 0.6939581 0.508255 -0.2247324 0.4533864 0.2677542 -0.8489168 0.2234725 0.0790569 0.2921497 -0.9935574 -0.432998 0.0533114 -0.4933371 -0.556562 0.8229374 -0.1568611 0.0360953 -0.0340232 0.3837538 0.0228127 0.1768138 0.0407496 0.3785598 -1.6164843 -0.1954307 -0.1439574 -0.2104365 -0.3594718 -0.028273 -0.0283257 -0.0073966 -0.2914932 -0.9206743 0.3739502 0.0277291 0.4493409 -1.3597115 -0.1165643 -0.0105888 -0.1438517 -0.5709784 0.3015482 -0.1143244 -0.0264637 -0.1621355 0.4045895 -0.006278 -0.0584197 -0.0220897 0.3382058 297.5449676|8.66748|156.3751073|0.3887736|18.9540317|104.8812904 0.000091304 -0.000073985 -0.000021487 -0.000025580 0.000009652 -0.000034649 0.000035497 -0.000010048 -0.000035604 0.000019160 0.000009528 0.000021525 -0.000002308 0.000006967 0.000030808 0.000015367 0.000018847 -0.000007140 -0.000024428 0.000001706 0.000008397 -0.000001350 0.000012828 0.000033638 0.000000209 0.000015165 0.000040238 0.000023809 0.000010654 0.000029777 -0.000006750 -0.000006276 0.000007598 -0.000020775 0.000006609 0.000021633 -0.000011861 0.000016059 0.000046357 0.000009674 0.000018292 0.000053352 0.000023806 0.000027243 -0.000003539 -0.000037517 -0.000024634 -0.000038198 -0.000005982 -0.000016507 -0.000021146 -0.000053338 -0.000053676 -0.000054134 -0.000015864 0.000051696 -0.000026316 -0.000013074 -0.000020122 -0.000051109 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-May-2020 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; Chk=trans-9-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 trans-9-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-9-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1115.0862854155 20 20 20 1.00e+00 60 F 0.000000 2.334066 0.000000 1.652572 3.256860 0.000000 4.834397 4.734329 4.398759 0.000000 3.462961 3.535870 3.232295 1.388939 0.000000 3.181856 3.748692 3.389817 2.422713 1.413315 0.000000 4.462583 5.066580 4.657383 2.803674 2.446860 1.415256 0.000000 5.585710 5.952013 5.520670 2.423187 2.801932 2.421734 1.387037 0.000000 5.745854 5.822404 5.420229 1.398405 2.420062 2.798376 2.421535 1.401098 0.000000 5.384710 5.038619 4.767981 1.092215 2.146382 3.410948 3.895863 3.414858 2.164385 0.000000 2.968085 2.781209 2.650667 2.152035 1.089342 2.176249 3.436121 3.890882 3.406462 2.469152 0.000000 4.759519 5.573432 5.163996 3.892679 3.429604 2.167838 1.089147 2.160967 3.414871 4.984880 4.331575 0.000000 6.555112 6.974842 6.522837 3.413400 3.894445 3.411772 2.146385 1.092526 2.164940 4.317893 4.983383 2.486278 0.000000 6.797017 6.775897 6.371958 2.163133 3.408084 3.890869 3.408966 2.165585 1.092497 2.494722 4.305560 4.316065 2.494319 0.000000 2.123644 3.163421 2.874445 3.680511 2.414859 1.383607 2.433926 3.690858 4.181745 4.558317 2.655331 2.668491 4.576018 5.274196 0.000000 2.969964 4.075919 3.962304 4.692272 3.574534 2.273862 2.657744 4.042306 4.885499 5.665825 3.953208 2.328403 4.692754 5.951388 1.328509 0.000000 2.676123 4.147228 3.819707 5.454981 4.235336 3.056249 3.590100 4.973585 5.764920 6.371493 4.422645 3.234914 5.628929 6.841855 1.828166 1.012925 0.000000 2.349878 3.351357 3.169500 7.039481 5.698003 5.523087 6.783393 7.933868 8.052581 7.430985 4.991706 6.974176 8.895056 9.082853 4.379862 4.898050 4.257397 0.000000 1.949591 3.940834 3.081689 6.027678 4.700330 3.854384 4.716526 6.038678 6.602424 6.790124 4.563382 4.565118 6.809121 7.684669 2.527286 2.439418 1.565771 2.931064 0.000000 2.543113 4.403354 3.671963 6.954469 5.609225 4.810629 5.671645 7.002903 7.565497 7.678787 5.381311 5.469072 7.758616 8.648140 3.466269 3.289241 2.331609 2.656349 0.969123 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; 1.0568818 0.2948423 0.2647397 1 -1501.13876810 0.7309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Mo Cl O C C C C C C H H H H H N O H Cl O H 95 35 17 13 13 13 13 13 13 1 1 1 1 1 14 17 1 35 17 1 0.00000 -0.00895 0.02803 -0.02420 0.03007 -0.04541 0.02887 -0.02282 0.03348 0.00119 -0.00254 -0.00250 0.00112 -0.00286 0.18076 0.07537 -0.00118 -0.00762 -0.03007 -0.00597 -0.00023 -1.96226 -8.49499 -13.60482 16.90440 -25.52677 16.22630 -12.82496 18.81830 2.65604 -5.67224 -5.58997 2.50773 -6.39311 29.20191 -22.84489 -2.64523 -1.67044 9.11519 -13.33692 -0.00008 -0.70018 -3.03122 -4.85454 6.03191 -9.10859 5.78995 -4.57627 6.71484 0.94774 -2.02400 -1.99464 0.89482 -2.28122 10.41997 -8.15162 -0.94388 -0.59605 3.25253 -4.75894 -0.00008 -0.65454 -2.83362 -4.53808 5.63870 -8.51482 5.41251 -4.27795 6.27711 0.88596 -1.89206 -1.86461 0.83649 -2.13251 9.74071 -7.62023 -0.88235 -0.55720 3.04050 -4.44872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.082238 -0.420386 0.096899 0.042160 -0.090369 0.051484 -0.075788 0.036020 -0.093157 0.003673 -0.004444 -0.004908 -0.000003 0.008379 -0.565545 -0.354703 0.031313 0.207826 -0.037974 0.005599 -0.049747 0.190738 -0.017188 0.030356 -0.071341 0.035891 -0.072517 0.030027 -0.075844 -0.001530 0.002948 0.008154 0.002105 -0.007974 -0.278698 -0.233532 -0.015353 -0.213558 0.016259 -0.010201 0.131985 0.229648 -0.079711 -0.072516 0.161710 -0.087375 0.148306 -0.066047 0.169001 -0.002142 0.001495 -0.003246 -0.002101 -0.000405 0.844243 0.588235 -0.015961 0.005733 0.021716 0.004602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.031478 -0.210584 0.047321 0.003083 -0.003204 -0.009001 -0.006496 -0.001659 -0.009798 0.001246 0.015084 -0.000032 -0.002861 -0.009482 0.024963 0.094478 -0.026507 -0.053428 -0.018550 0.006080 -0.064189 -0.053057 0.027565 -0.010038 0.020161 -0.012827 0.029427 -0.009794 0.021581 -0.000232 0.003915 0.000488 -0.001106 -0.003473 -0.065131 -0.202818 -0.001870 0.047379 -0.006648 0.002070 0.125578 -0.061328 -0.016347 0.029846 -0.050072 0.034741 -0.043860 0.029185 -0.078749 0.000100 0.000411 0.002008 0.001451 -0.001366 -0.652561 -0.455961 -0.008754 0.227370 0.008974 -0.001892 PT155.300S 2020-05-15T18:47:09.000 -101.47040 -101.46187 -19.21403 -19.18925 -19.15904 -14.45274 -10.24970 -10.21194 -10.21064 -10.20937 -10.20494 -10.20369 -9.44652 -9.43811 -7.20876 -7.20433 -7.20277 -7.20012 -7.19576 -7.19483 -2.66991 -1.70233 -1.65101 -1.64966 -1.16269 -0.99423 -0.94158 -0.91269 -0.85170 -0.79567 -0.78607 -0.77523 -0.74089 -0.64745 -0.62518 -0.59127 -0.57067 -0.52617 -0.51312 -0.50168 -0.47696 -0.46662 -0.45364 -0.44482 -0.43515 -0.42415 -0.41336 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1.37682 1.40864 1.42555 1.46043 1.48639 1.52120 1.54860 1.58491 1.60073 1.63188 1.64319 1.65929 1.66073 1.69010 1.71524 1.72504 1.72985 1.74052 1.74283 1.76261 1.77080 1.77579 1.79652 1.85973 1.89352 1.91840 1.94636 1.95226 1.97108 1.99752 2.01674 2.07710 2.12237 2.12926 2.13631 2.15116 2.17264 2.21219 2.23971 2.25092 2.27767 2.30922 2.32232 2.34172 2.40099 2.42499 2.56871 2.58480 2.59538 2.60133 2.60723 2.64006 2.69037 2.70101 2.71563 2.75091 2.75787 2.80921 2.81757 2.82823 2.85657 2.86363 2.91264 2.94644 2.97338 2.99800 3.07692 3.08781 3.10420 3.17745 3.35350 3.49707 3.61285 3.71160 3.78877 39.57906 1-A. -0.076 0.8799 -0.4691 0.969 0.1761 0.1732 -0.235 0.4414 0.866 -0.114 -0.0994 0.2134 3.981 3.473 -7.454 1.421 1.239 -2.66 1.328 1.159 -2.487 1 Mo 95 0.9489 0.301 0.0953 -0.259 0.5695 0.7801 -0.1806 0.7649 -0.6183 -0.4925 0.2025 0.29 -25.777 10.598 15.179 -9.198 3.782 5.416 -8.598 3.535 5.063 2 Cl 35 -0.2177 0.3367 0.9161 -0.2586 0.8852 -0.3868 0.9411 0.3211 0.1057 -0.0923 -0.0239 0.1161 6.677 1.727 -8.404 2.382 0.616 -2.999 2.227 0.576 -2.803 3 O 17 0.0846 -0.2592 0.9621 -0.0777 0.9609 0.2657 0.9934 0.0972 -0.0612 -0.0814 0.0384 0.0431 -10.928 5.147 5.781 -3.9 1.837 2.063 -3.645 1.717 1.928 4 C 13 0.9931 -0.0712 -0.093 0.0882 0.9771 0.1938 0.077 -0.2007 0.9766 -0.092 -0.0816 0.1736 -12.349 -10.945 23.294 -4.406 -3.905 8.312 -4.119 -3.651 7.77 5 C 13 0.0684 -0.2477 0.9664 0.5952 0.7875 0.1597 0.8006 -0.5643 -0.2013 -0.0972 0.0361 0.0611 -13.041 4.849 8.193 -4.653 1.73 2.923 -4.35 1.617 2.733 6 C 13 0.4408 0.8904 0.1136 0.8887 -0.4151 -0.195 0.1264 -0.1869 0.9742 -0.0813 -0.0792 0.1605 -10.913 -10.629 21.543 -3.894 -3.793 7.687 -3.64 -3.546 7.186 7 C 13 0.0808 -0.2658 0.9606 0.762 0.6378 0.1124 -0.6425 0.7229 0.2541 -0.0749 0.0332 0.0418 -10.057 4.453 5.604 -3.589 1.589 2.0 -3.355 1.486 1.869 8 C 13 0.4938 0.8446 0.207 0.8657 -0.4552 -0.208 0.0814 -0.2819 0.956 -0.1009 -0.0932 0.1941 -13.536 -12.505 26.041 -4.83 -4.462 9.292 -4.515 -4.171 8.686 9 C 13 0.1086 -0.3386 0.9347 -0.1947 0.9148 0.354 0.9748 0.2204 -0.0334 -0.0022 -0.0018 0.004 -1.177 -0.937 2.114 -0.42 -0.334 0.754 -0.393 -0.313 0.705 10 H 1 0.7855 -0.5991 -0.1553 -3.0E-4 -0.2513 0.9679 0.6189 0.7602 0.1976 -0.0167 0.0014 0.0153 -8.922 0.74 8.182 -3.184 0.264 2.92 -2.976 0.247 2.729 11 H 1 0.95 0.0491 -0.3084 0.3123 -0.1614 0.9362 0.0038 0.9857 0.1687 -0.0051 -0.0034 0.0085 -2.704 -1.83 4.534 -0.965 -0.653 1.618 -0.902 -0.61 1.512 12 H 1 0.2489 -0.1438 0.9578 0.7941 0.5964 -0.1169 -0.5544 0.7897 0.2626 -0.0026 -0.002 0.0046 -1.391 -1.061 2.452 -0.496 -0.379 0.875 -0.464 -0.354 0.818 13 H 1 0.4264 0.8787 0.2145 0.0835 -0.2743 0.958 0.9007 -0.3906 -0.1904 -0.0129 -3.0E-4 0.0132 -6.888 -0.169 7.056 -2.458 -0.06 2.518 -2.297 -0.056 2.354 14 H 1 0.363 0.8407 0.4018 0.9309 -0.346 -0.1171 -0.0406 -0.4166 0.9082 -0.5798 -0.5666 1.1465 -22.363 -21.854 44.217 -7.98 -7.798 15.778 -7.459 -7.29 14.749 15 N 14 -0.093 0.9164 0.3892 0.9783 0.0115 0.2068 -0.1851 -0.4 0.8976 -0.4368 -0.3965 0.8333 31.606 28.688 -60.294 11.278 10.237 -21.514 10.543 9.569 -20.112 16 O 17 0.3508 0.8054 0.4778 -0.2247 -0.4229 0.8779 0.9091 -0.4153 0.0326 -0.0321 -0.0113 0.0434 -17.122 -6.011 23.133 -6.11 -2.145 8.254 -5.711 -2.005 7.716 17 H 1 0.1221 0.839 -0.5302 -0.1625 0.5439 0.8233 0.9791 -0.0144 0.2027 -0.365 0.1466 0.2184 -19.104 7.672 11.432 -6.817 2.738 4.079 -6.372 2.559 3.813 18 Cl 35 0.9564 0.2862 0.0577 0.1633 -0.6882 0.7069 -0.242 0.6666 0.705 -0.0439 0.0114 0.0325 3.178 -0.828 -2.351 1.134 -0.295 -0.839 1.06 -0.276 -0.784 19 O 17 5.5282 2.9969 0.1509 6.2901 -93.1252 -98.1135 -111.4369 -8.9913 -2.7074 3.9721 7.7666 2.7784 -10.5450 -8.9913 -2.7074 3.9721 53.3994 22.4711 -2.9923 -16.6342 19.4705 -8.0357 -29.6490 8.1921 -4.8157 3.4055 -3460.3426 -824.2509 -430.5494 -64.8472 -29.0116 -50.2525 25.0941 17.7079 -1.6794 -700.0429 -754.4960 -222.3753 33.4502 -4.7173 -8.0187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE9 SOFIA 2020-05-15T00:00:00.000 0 trans-9-s NBO analysis 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1501.1387681 S2=0.730913 S2-1=0. S2A=0.104818 RMSD=4.192e-09 Dipole=2.0375774,1.3657397,0.3273938 Quadrupole=7.2472623,-0.2049978,-7.0422645,-5.8988667,-2.7385929,3.6906445 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.2527244483 -0.2253231289 -0.3831820691 0 -0.9100342844 -2.0917851974 0.9757679616 0 -0.7041519391 -0.5794221268 -1.9012982418 0 3.4575885181 -1.2778451565 -0.6598481927 0 2.1359734071 -0.938432078 -0.4004544362 0 1.8345453577 0.3259493533 0.1544691889 0 2.8818792863 1.2283018173 0.4574574263 0 4.1947148639 0.8671582431 0.1930527288 0 4.4909738956 -0.3819883518 -0.3681419228 0 3.6839817379 -2.2572100519 -1.0870770722 0 1.3396055886 -1.654432033 -0.5999747071 0 2.641050712 2.2028355117 0.8799820061 0 5.0006918818 1.5691232951 0.4194592094 0 5.5278705118 -0.6565904034 -0.5754810024 0 0.5140136284 0.6700556169 0.3828459672 0 0.3621503619 1.7785422442 1.0991781093 0 -0.5898497848 2.0418286855 0.8746948659 0 -3.5547857755 -0.6769129707 -0.5192297955 0 -1.7933518711 1.6144318273 -0.0311489691 0 -2.7442277979 1.795074014 0.0178597655 Gaussian 16 15-May-2020 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; Chk=trans-9-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 trans-9-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "trans-9-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1115.0862854155 20 20 20 1.00e+00 60 F 0.000000 2.334066 0.000000 1.652572 3.256860 0.000000 4.834397 4.734329 4.398759 0.000000 3.462961 3.535870 3.232295 1.388939 0.000000 3.181856 3.748692 3.389817 2.422713 1.413315 0.000000 4.462583 5.066580 4.657383 2.803674 2.446860 1.415256 0.000000 5.585710 5.952013 5.520670 2.423187 2.801932 2.421734 1.387037 0.000000 5.745854 5.822404 5.420229 1.398405 2.420062 2.798376 2.421535 1.401098 0.000000 5.384710 5.038619 4.767981 1.092215 2.146382 3.410948 3.895863 3.414858 2.164385 0.000000 2.968085 2.781209 2.650667 2.152035 1.089342 2.176249 3.436121 3.890882 3.406462 2.469152 0.000000 4.759519 5.573432 5.163996 3.892679 3.429604 2.167838 1.089147 2.160967 3.414871 4.984880 4.331575 0.000000 6.555112 6.974842 6.522837 3.413400 3.894445 3.411772 2.146385 1.092526 2.164940 4.317893 4.983383 2.486278 0.000000 6.797017 6.775897 6.371958 2.163133 3.408084 3.890869 3.408966 2.165585 1.092497 2.494722 4.305560 4.316065 2.494319 0.000000 2.123644 3.163421 2.874445 3.680511 2.414859 1.383607 2.433926 3.690858 4.181745 4.558317 2.655331 2.668491 4.576018 5.274196 0.000000 2.969964 4.075919 3.962304 4.692272 3.574534 2.273862 2.657744 4.042306 4.885499 5.665825 3.953208 2.328403 4.692754 5.951388 1.328509 0.000000 2.676123 4.147228 3.819707 5.454981 4.235336 3.056249 3.590100 4.973585 5.764920 6.371493 4.422645 3.234914 5.628929 6.841855 1.828166 1.012925 0.000000 2.349878 3.351357 3.169500 7.039481 5.698003 5.523087 6.783393 7.933868 8.052581 7.430985 4.991706 6.974176 8.895056 9.082853 4.379862 4.898050 4.257397 0.000000 1.949591 3.940834 3.081689 6.027678 4.700330 3.854384 4.716526 6.038678 6.602424 6.790124 4.563382 4.565118 6.809121 7.684669 2.527286 2.439418 1.565771 2.931064 0.000000 2.543113 4.403354 3.671963 6.954469 5.609225 4.810629 5.671645 7.002903 7.565497 7.678787 5.381311 5.469072 7.758616 8.648140 3.466269 3.289241 2.331609 2.656349 0.969123 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.9150999999999 AuxInfo=1/1/N:9,4,8,5,7,6,15,16;2;18;1;19;3/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20MoClO1C3C3C3C3C3C3HHHHHNOHClOH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s7;s8;s9;s1s6;s15;s16;s1;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;; 1.0568818 0.2948423 0.2647397 1 -1501.13876810 0.7309 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 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-2.669906 -1.702328 -1.651008 -1.649656 -1.162688 -0.994233 -0.941575 -0.912685 -0.851701 -0.795674 -0.786065 -0.775231 -0.740887 -0.647446 -0.625181 -0.591272 -0.570667 -0.526173 -0.513123 -0.501678 -0.476963 -0.466617 -0.453645 -0.444819 -0.435148 -0.424150 -0.413355 -0.401109 -0.393151 -0.389766 -0.372540 -0.362617 -0.360179 -0.347472 -0.340365 -0.323846 -0.316481 -0.308267 -0.295156 -0.290033 -0.246436 -0.129340 -0.095018 -0.064366 -0.039476 -0.037503 -0.026741 -0.009554 0.027509 0.058713 0.072079 0.076128 0.083316 0.105994 0.111457 0.124775 0.135078 0.151242 0.158957 0.166101 0.185990 0.200344 0.233326 0.253889 0.271835 0.295595 0.307415 0.314938 0.326948 0.340032 0.341252 0.350570 0.366666 0.375206 0.395792 0.400070 0.416973 0.435453 0.452390 0.460036 0.473221 0.492489 0.506694 0.516203 0.525196 0.542883 0.563258 0.580167 0.597548 0.609817 0.628445 0.639330 0.645232 0.656539 0.671329 0.677473 0.687236 0.703728 0.710065 0.719311 0.727644 0.739470 0.755608 0.768139 0.776343 0.789846 0.792976 0.798557 0.800920 0.818213 0.826890 0.828730 0.843029 0.851230 0.868823 0.882418 0.912725 0.942477 0.956072 0.975663 0.979301 1.008651 1.027881 1.032670 1.054216 1.059252 1.065758 1.114751 1.116451 1.143342 1.162107 1.174775 1.194268 1.201551 1.208451 1.217451 1.240003 1.244891 1.251676 1.269785 1.280438 1.299350 1.301804 1.320705 1.338536 1.358910 1.390224 1.414445 1.427474 1.464103 1.488185 1.522511 1.552644 1.587771 1.604837 1.632225 1.645728 1.658957 1.659747 1.691642 1.714649 1.723320 1.728591 1.737208 1.745034 1.760978 1.773034 1.776641 1.796793 1.860099 1.892509 1.916215 1.943595 1.950233 1.969413 1.980112 2.014514 2.077388 2.119064 2.123786 2.128847 2.148783 2.170377 2.213079 2.237165 2.246135 2.274009 2.301417 2.319545 2.333194 2.389757 2.416111 2.564146 2.576224 2.590356 2.598142 2.602010 2.635237 2.688569 2.700510 2.715239 2.749641 2.753589 2.807549 2.816185 2.825659 2.853990 2.857976 2.902378 2.945758 2.961922 2.988545 3.073689 3.087232 3.102393 3.174197 3.349039 3.486137 3.611740 3.712547 3.785165 39.586439 136.955861 136.956164 28.753989 28.752712 28.750499 21.759986 15.741232 15.743529 15.744537 15.747035 15.745488 15.745766 21.654832 21.655207 20.542747 20.553133 20.554381 20.542535 20.553510 20.554238 1.438919 1.930376 1.951459 1.954201 2.712656 2.952689 3.394542 2.021453 1.957853 3.120861 3.173774 1.750190 1.988499 1.549864 1.858725 1.821789 1.465217 1.714320 1.532167 1.879559 1.615181 1.416584 1.297586 2.262179 1.953354 2.073816 1.895737 1.426556 1.860500 1.794011 1.596488 2.153802 2.222937 2.298128 2.029019 2.207279 1.905244 2.321477 1.943665 1.591439 1.813248 2.191133 2.542043 2.697503 1.499851 2.438953 1.764639 2.306884 0.970349 0.817752 0.876352 0.579331 0.725161 1.089560 1.409111 1.652956 1.524885 1.092232 1.235078 1.145886 1.535923 1.935640 2.084402 1.627764 1.613024 1.468690 1.817435 1.598148 1.904908 1.621727 1.711245 1.741258 1.566831 1.491444 1.620256 1.664728 1.539116 2.061384 1.759751 1.792860 1.664218 1.986143 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0.20048 0.23584 0.25240 0.27214 0.29543 0.30585 0.30873 0.32250 0.33631 0.34108 0.34981 0.36603 0.37397 0.39085 0.40045 0.41739 0.43777 0.45346 0.46204 0.47558 0.49331 0.50500 0.51749 0.52677 0.54911 0.56475 0.58136 0.59975 0.60919 0.62837 0.64014 0.64825 0.65767 0.67192 0.67737 0.68901 0.70480 0.70994 0.72053 0.72704 0.73941 0.75347 0.76812 0.77884 0.79132 0.79161 0.79654 0.80118 0.81658 0.82550 0.82796 0.84281 0.85476 0.86934 0.88771 0.91240 0.94876 0.95971 0.97727 0.97834 1.01652 1.02882 1.03125 1.05489 1.05787 1.06641 1.11348 1.11970 1.14055 1.16305 1.17356 1.19285 1.19907 1.20872 1.21660 1.23930 1.24308 1.25275 1.27027 1.27523 1.29415 1.29756 1.31000 1.32464 1.36110 1.37682 1.40864 1.42555 1.46043 1.48639 1.52120 1.54860 1.58491 1.60073 1.63188 1.64319 1.65929 1.66073 1.69010 1.71524 1.72504 1.72985 1.74052 1.74283 1.76261 1.77080 1.77579 1.79652 1.85973 1.89352 1.91840 1.94636 1.95226 1.97108 1.99752 2.01674 2.07710 2.12237 2.12926 2.13631 2.15116 2.17264 2.21219 2.23971 2.25092 2.27767 2.30922 2.32232 2.34172 2.40099 2.42499 2.56871 2.58480 2.59538 2.60133 2.60723 2.64006 2.69037 2.70101 2.71563 2.75091 2.75787 2.80921 2.81757 2.82823 2.85657 2.86363 2.91264 2.94644 2.97338 2.99800 3.07692 3.08781 3.10420 3.17745 3.35350 3.49707 3.61285 3.71160 3.78877 39.57906 1-A. -0.076 0.8799 -0.4691 0.969 0.1761 0.1732 -0.235 0.4414 0.866 -0.114 -0.0994 0.2134 3.981 3.473 -7.454 1.421 1.239 -2.66 1.328 1.159 -2.487 1 Mo 95 0.9489 0.301 0.0953 -0.259 0.5695 0.7801 -0.1806 0.7649 -0.6183 -0.4925 0.2025 0.29 -25.777 10.598 15.179 -9.198 3.782 5.416 -8.598 3.535 5.063 2 Cl 35 -0.2177 0.3367 0.9161 -0.2586 0.8852 -0.3868 0.9411 0.3211 0.1057 -0.0923 -0.0239 0.1161 6.677 1.727 -8.404 2.382 0.616 -2.999 2.227 0.576 -2.803 3 O 17 0.0846 -0.2592 0.9621 -0.0777 0.9609 0.2657 0.9934 0.0972 -0.0612 -0.0814 0.0384 0.0431 -10.928 5.147 5.781 -3.899 1.837 2.063 -3.645 1.717 1.928 4 C 13 0.9931 -0.0712 -0.093 0.0882 0.9771 0.1938 0.077 -0.2007 0.9766 -0.092 -0.0816 0.1736 -12.349 -10.945 23.294 -4.406 -3.905 8.312 -4.119 -3.651 7.77 5 C 13 0.0684 -0.2477 0.9664 0.5952 0.7875 0.1597 0.8006 -0.5643 -0.2013 -0.0972 0.0361 0.0611 -13.041 4.849 8.193 -4.653 1.73 2.923 -4.35 1.617 2.733 6 C 13 0.4408 0.8904 0.1136 0.8887 -0.4151 -0.195 0.1264 -0.1869 0.9742 -0.0813 -0.0792 0.1605 -10.913 -10.629 21.543 -3.894 -3.793 7.687 -3.64 -3.546 7.186 7 C 13 0.0808 -0.2658 0.9606 0.762 0.6378 0.1124 -0.6425 0.7229 0.2541 -0.0749 0.0332 0.0418 -10.057 4.453 5.604 -3.589 1.589 2.0 -3.355 1.486 1.869 8 C 13 0.4938 0.8446 0.207 0.8657 -0.4552 -0.208 0.0814 -0.2819 0.956 -0.1009 -0.0932 0.1941 -13.536 -12.505 26.041 -4.83 -4.462 9.292 -4.515 -4.171 8.686 9 C 13 0.1086 -0.3386 0.9347 -0.1947 0.9148 0.354 0.9748 0.2204 -0.0334 -0.0022 -0.0018 0.004 -1.177 -0.937 2.114 -0.42 -0.334 0.754 -0.393 -0.313 0.705 10 H 1 0.7855 -0.5991 -0.1553 -3.0E-4 -0.2513 0.9679 0.6189 0.7602 0.1976 -0.0167 0.0014 0.0153 -8.922 0.74 8.182 -3.184 0.264 2.92 -2.976 0.247 2.729 11 H 1 0.95 0.0491 -0.3084 0.3123 -0.1614 0.9362 0.0038 0.9857 0.1687 -0.0051 -0.0034 0.0085 -2.704 -1.83 4.534 -0.965 -0.653 1.618 -0.902 -0.61 1.512 12 H 1 0.2489 -0.1438 0.9578 0.7941 0.5964 -0.1169 -0.5544 0.7897 0.2626 -0.0026 -0.002 0.0046 -1.391 -1.061 2.452 -0.496 -0.379 0.875 -0.464 -0.354 0.818 13 H 1 0.4264 0.8787 0.2145 0.0835 -0.2743 0.958 0.9007 -0.3906 -0.1904 -0.0129 -3.0E-4 0.0132 -6.888 -0.169 7.056 -2.458 -0.06 2.518 -2.297 -0.056 2.354 14 H 1 0.363 0.8407 0.4018 0.9309 -0.346 -0.1171 -0.0406 -0.4166 0.9082 -0.5798 -0.5666 1.1465 -22.363 -21.854 44.217 -7.98 -7.798 15.778 -7.459 -7.29 14.749 15 N 14 -0.093 0.9164 0.3892 0.9783 0.0115 0.2068 -0.1851 -0.4 0.8976 -0.4368 -0.3965 0.8333 31.606 28.688 -60.294 11.278 10.237 -21.514 10.543 9.569 -20.112 16 O 17 0.3508 0.8054 0.4778 -0.2247 -0.4229 0.8779 0.9091 -0.4153 0.0326 -0.0321 -0.0113 0.0434 -17.122 -6.011 23.133 -6.11 -2.145 8.254 -5.711 -2.005 7.716 17 H 1 0.1221 0.839 -0.5302 -0.1625 0.5439 0.8233 0.9791 -0.0144 0.2027 -0.365 0.1466 0.2184 -19.104 7.672 11.432 -6.817 2.738 4.079 -6.372 2.559 3.813 18 Cl 35 0.9564 0.2862 0.0577 0.1633 -0.6882 0.7069 -0.242 0.6666 0.705 -0.0439 0.0114 0.0325 3.178 -0.828 -2.351 1.134 -0.295 -0.839 1.06 -0.276 -0.784 19 O 17 5.5282 2.9969 0.1509 6.2900 -93.1251 -98.1135 -111.4369 -8.9913 -2.7074 3.9721 7.7667 2.7783 -10.5450 -8.9913 -2.7074 3.9721 53.3994 22.4711 -2.9923 -16.6342 19.4705 -8.0358 -29.6490 8.1921 -4.8157 3.4055 -3460.3409 -824.2509 -430.5494 -64.8473 -29.0116 -50.2526 25.0941 17.7079 -1.6794 -700.0428 -754.4960 -222.3753 33.4502 -4.7173 -8.0187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE9 SOFIA 2020-05-15T00:00:00.000 0 trans-9-s wfx 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1501.1387681 S2=0.730912 S2-1=0. S2A=0.104818 RMSD=7.266e-09 Dipole=2.0375731,1.3657343,0.3273912 Quadrupole=7.2473169,-0.2050212,-7.0422957,-5.8988763,-2.7385961,3.690639 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 -1.2527244483 -0.2253231289 -0.3831820691 0 -0.9100342844 -2.0917851974 0.9757679616 0 -0.7041519391 -0.5794221268 -1.9012982418 0 3.4575885181 -1.2778451565 -0.6598481927 0 2.1359734071 -0.938432078 -0.4004544362 0 1.8345453577 0.3259493533 0.1544691889 0 2.8818792863 1.2283018173 0.4574574263 0 4.1947148639 0.8671582431 0.1930527288 0 4.4909738956 -0.3819883518 -0.3681419228 0 3.6839817379 -2.2572100519 -1.0870770722 0 1.3396055886 -1.654432033 -0.5999747071 0 2.641050712 2.2028355117 0.8799820061 0 5.0006918818 1.5691232951 0.4194592094 0 5.5278705118 -0.6565904034 -0.5754810024 0 0.5140136284 0.6700556169 0.3828459672 0 0.3621503619 1.7785422442 1.0991781093 0 -0.5898497848 2.0418286855 0.8746948659 0 -3.5547857755 -0.6769129707 -0.5192297955 0 -1.7933518711 1.6144318273 -0.0311489691 0 -2.7442277979 1.795074014 0.0178597655