Gaussian 16 GINC-C205-3 UVIQOSKI 8-s-stab optimization ES64L-G16RevC.01 21-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 61 61 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None guess=read geom=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/3222540/uviqoski.Yq8G07QTGq/Gau-731173.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/3222540/uviqoski.Yq8G07QTGq/" Mem=211Gb NProcShared=64 Chk=8-s-stab.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=1,25=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 8-s-stab optimization Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "8-s-stab.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 19 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9718 0.9722 2.3708 1.6509 2.183 2.3731 1.9322 1.3908 1.3987 1.0925 1.4025 1.0903 1.4014 1.4187 1.3914 1.0906 1.3983 1.0923 1.0927 1.2544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 3 3 10 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 5 6 7 19 6 7 19 7 19 19 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 10 20 20 106.8215 79.409 143.9419 91.4822 107.7668 107.0585 104.2764 78.884 147.9568 91.8746 110.189 116.6457 115.7065 120.2417 119.6616 120.0967 119.0627 121.9975 118.9398 121.1692 118.7686 120.0617 119.0451 120.1143 120.8403 120.2617 119.5663 120.172 120.2196 119.911 119.8694 138.4813 102.4448 119.0706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 5 5 7 7 19 19 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 19 19 19 19 19 19 19 19 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 1 2 1 2 1 2 1 2 10 20 10 20 10 20 10 20 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 3 20 3 20 13 17 13 17 8 18 8 18 10.1277 142.2018 114.5601 -113.3658 -140.9049 -8.8308 -65.4459 66.6282 106.5804 -72.7074 -1.1957 179.5165 178.8102 -0.4776 -109.3265 71.3858 -0.0688 179.9294 179.9645 -0.0373 0.0795 -179.8984 -179.954 0.0682 -0.0135 179.7315 179.9882 -0.2668 0.085 179.9078 -179.6567 0.166 179.0314 -1.7643 -1.2207 177.9836 -0.0743 179.8454 -179.8958 0.0239 -0.0066 179.9712 -179.9258 0.052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1111.7221590050 20 1.00e+00 60 F Berny optimization. local minimum Step number 58 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00390 0.00581 0.00984 0.01217 0.01556 0.01757 0.01778 0.01959 0.02294 0.02391 0.02556 0.02713 0.02851 0.02927 0.03001 0.03532 0.04220 0.05846 0.06632 0.07694 0.08362 0.09893 0.10522 0.10792 0.10977 0.11228 0.11634 0.12090 0.12240 0.15017 0.16442 0.18090 0.18771 0.19245 0.21101 0.22290 0.29398 0.31690 0.34907 0.36260 0.36333 0.36463 0.37072 0.37790 0.42957 0.44010 0.47657 0.48155 0.50899 0.51671 0.52359 0.59530 0.62506 -7.09143895e-09 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 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.83635 1.83698 4.47592 3.11983 4.12441 4.48222 3.66229 2.62837 2.64323 2.06463 2.65095 2.06039 2.64912 2.67429 2.62937 2.06128 2.64247 2.06422 2.06493 2.37709 1.85752 1.38785 2.52618 1.59593 1.88346 1.86127 1.82048 1.37936 2.57924 1.60575 1.92324 2.04056 2.02530 2.09935 2.08812 2.09572 2.07805 2.12890 2.07624 2.11388 2.07646 2.09283 2.07839 2.09549 2.10929 2.09911 2.08671 2.09736 2.09759 2.09319 2.09241 2.42932 1.76807 2.08572 0.17905 2.49615 1.99474 -1.97134 -2.47121 -0.15411 -1.14357 1.17353 1.85064 -1.27577 -0.02313 3.13364 3.11524 -0.01117 -1.90352 1.25325 -0.00155 3.14029 3.14060 -0.00074 0.00174 -3.13949 -3.14041 0.00154 -0.00030 3.13674 3.14104 -0.00510 0.00196 3.13982 -3.13503 0.00283 3.12088 -0.03782 -0.02521 3.09928 -0.00178 3.13823 -3.13960 0.00041 -0.00004 3.14119 -3.14005 0.00118 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -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 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 -0.00004 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00007 0.00001 -0.00000 0.00003 -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 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00000 0.00007 -0.00007 -0.00011 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00002 -0.00000 -0.00017 0.00003 -0.00003 -0.00000 0.00020 0.00005 -0.00004 -0.00003 -0.00015 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00003 0.00010 -0.00017 0.00011 -0.00016 0.00016 -0.00011 0.00014 -0.00013 -0.00008 -0.00004 -0.00005 -0.00001 -0.00008 -0.00004 -0.00009 -0.00005 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00026 -0.00030 -0.00026 -0.00030 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00011 -0.00000 0.00009 -0.00007 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00008 -0.00006 -0.00002 -0.00021 0.00004 -0.00005 -0.00001 0.00026 0.00006 -0.00005 -0.00000 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00006 -0.00020 0.00012 -0.00014 0.00019 -0.00007 0.00013 -0.00013 -0.00006 -0.00000 -0.00006 -0.00000 -0.00008 -0.00002 -0.00012 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 -0.00000 0.00005 0.00002 -0.00024 -0.00031 -0.00027 -0.00033 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 1.83635 1.83698 4.47581 3.11983 4.12450 4.48216 3.66223 2.62837 2.64323 2.06463 2.65094 2.06039 2.64911 2.67432 2.62937 2.06128 2.64247 2.06422 2.06493 2.37711 1.85753 1.38792 2.52612 1.59591 1.88325 1.86132 1.82043 1.37935 2.57950 1.60580 1.92319 2.04056 2.02514 2.09934 2.08812 2.09573 2.07805 2.12890 2.07624 2.11388 2.07646 2.09283 2.07839 2.09550 2.10929 2.09912 2.08671 2.09735 2.09759 2.09319 2.09240 2.42934 1.76807 2.08568 0.17911 2.49595 1.99486 -1.97149 -2.47102 -0.15418 -1.14344 1.17340 1.85058 -1.27577 -0.02319 3.13364 3.11516 -0.01119 -1.90364 1.25320 -0.00156 3.14029 3.14059 -0.00074 0.00176 -3.13948 -3.14040 0.00156 -0.00032 3.13670 3.14103 -0.00514 0.00199 3.13982 -3.13498 0.00285 3.12064 -0.03813 -0.02547 3.09894 -0.00179 3.13821 -3.13959 0.00041 -0.00005 3.14118 -3.14004 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001206 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.594223e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 19 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9718 0.9721 2.3686 1.6509 2.1825 2.3719 1.938 1.3909 1.3987 1.0926 1.4028 1.0903 1.4019 1.4152 1.3914 1.0908 1.3983 1.0923 1.0927 1.2579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 3 3 10 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 5 6 7 19 6 7 19 7 19 19 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 10 20 20 106.428 79.5178 144.7395 91.4401 107.9144 106.6431 104.3061 79.0313 147.7794 92.0025 110.1934 116.9157 116.0413 120.2836 119.6404 120.076 119.0633 121.9771 118.9596 121.1163 118.9727 119.9105 119.0832 120.0628 120.8536 120.2703 119.5599 120.1697 120.1831 119.9309 119.886 139.1898 101.3027 119.5027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 4 4 5 5 7 7 19 19 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 19 19 19 19 19 19 19 19 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 1 2 1 2 1 2 1 2 10 20 10 20 10 20 10 20 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 3 20 3 20 13 17 13 17 8 18 8 10.2587 143.0189 114.2902 -112.9497 -141.59 -8.8299 -65.522 67.2382 106.0339 -73.096 -1.3255 179.5446 178.4901 -0.6399 -109.0639 71.8061 -0.0891 179.9256 179.9429 -0.0424 0.0997 -179.8794 -179.9324 0.0885 -0.0172 179.7218 179.9686 -0.2924 0.1126 179.8985 -179.624 0.1619 178.8135 -2.1668 -1.4443 177.5754 -0.1019 179.8075 -179.8861 0.0233 -0.0025 179.9766 -179.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.594297 0.000000 2.759128 2.748038 0.000000 2.639257 3.758773 2.370771 0.000000 3.756632 3.740867 1.650945 3.257536 0.000000 0.971842 0.972193 2.182985 2.912653 3.112959 0.000000 3.739974 2.601661 2.373055 4.510904 3.264286 2.898158 0.000000 8.042638 8.035035 5.536522 6.234750 5.771922 7.646136 6.262695 0.000000 6.749420 6.737862 4.339935 5.070651 4.855597 6.375872 5.077125 1.390778 0.000000 5.724383 5.718842 3.138637 4.136530 3.464998 5.279795 4.174173 2.407560 1.402509 0.000000 6.252119 6.256967 3.568201 4.658103 3.204515 5.736457 4.746908 2.803489 2.442468 1.401440 0.000000 7.633473 7.639862 4.959646 5.906371 4.483990 7.126090 6.001022 2.424914 2.802926 2.406998 1.391449 0.000000 8.430171 8.430575 5.792531 6.593326 5.622142 7.972218 6.660209 1.398675 2.418676 2.776567 2.419164 1.398287 0.000000 8.886441 8.875439 6.474863 7.061253 6.824172 8.527993 7.072235 1.092511 2.152142 3.399727 3.895992 3.414909 2.163886 0.000000 6.661446 6.642508 4.530555 5.104841 5.371307 6.363820 5.071135 2.174823 1.090259 2.153027 3.418728 3.892756 3.419648 2.509267 0.000000 5.764658 5.776450 3.150163 4.376676 2.346148 5.203999 4.493299 3.894064 3.427479 2.165009 1.090637 2.163694 3.412869 4.986574 4.310675 0.000000 8.217275 8.229571 5.579361 6.537461 4.799990 7.682982 6.655525 3.415274 3.895211 3.398244 2.151541 1.092291 2.164156 4.317476 4.985029 2.489568 0.000000 9.506064 9.508063 6.863539 7.620272 6.599087 9.045684 7.693559 2.162085 3.407015 3.869297 3.407229 2.161291 1.092730 2.491422 4.324652 4.314210 2.491477 0.000000 4.379977 4.370858 1.932164 3.096899 2.834102 3.955913 3.108799 3.697388 2.427990 1.418742 2.443124 3.707560 4.195238 4.577417 2.628874 2.674510 4.591001 5.287960 0.000000 4.331478 4.323549 2.520193 3.242867 3.845759 4.053449 3.235743 4.096488 2.706735 2.305595 3.575687 4.712103 4.921038 4.757067 2.369098 3.922009 5.680941 5.990367 1.254395 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8749119 0.3031997 0.2801833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.594185 0.000000 2.761882 2.751606 0.000000 2.646949 3.765975 2.368557 0.000000 3.759911 3.743936 1.650943 3.247684 0.000000 0.971756 0.972090 2.182545 2.914205 3.115415 0.000000 3.748178 2.612025 2.371889 4.517792 3.254927 2.901615 0.000000 8.047144 8.042719 5.545812 6.233632 5.793019 7.649966 6.266789 0.000000 6.752013 6.743024 4.347764 5.071454 4.873134 6.376946 5.080731 1.390873 0.000000 5.731221 5.729123 3.148048 4.133798 3.483182 5.285625 4.179359 2.407917 1.402820 0.000000 6.266205 6.275832 3.581541 4.651318 3.230137 5.751280 4.754865 2.802961 2.442465 1.401854 0.000000 7.647422 7.658892 4.972940 5.899121 4.510843 7.141198 6.008815 2.424567 2.803173 2.407787 1.391404 0.000000 8.440198 8.444948 5.804703 6.589125 5.647528 7.982700 6.666735 1.398736 2.419321 2.777745 2.419272 1.398336 0.000000 8.888373 8.879983 6.483119 7.061797 6.844401 8.528979 7.075128 1.092556 2.152036 3.399994 3.895508 3.414590 2.163758 0.000000 6.659772 6.642125 4.536100 5.110038 5.385174 6.359614 5.073316 2.174743 1.090311 2.153564 3.419111 3.893074 3.420069 2.508730 0.000000 5.782756 5.800033 3.164078 4.366690 2.373613 5.223809 4.502312 3.893677 3.427431 2.164953 1.090782 2.163914 3.413179 4.986232 4.311055 0.000000 8.234190 8.252292 5.593231 6.527799 4.827769 7.701883 6.664182 3.415086 3.895508 3.398934 2.151472 1.092340 2.164218 4.317338 4.985397 2.489733 0.000000 9.516557 9.523133 6.875976 7.615540 6.625367 9.056968 7.700152 2.162338 3.407629 3.870457 3.407396 2.161498 1.092712 2.491484 4.324940 4.314631 2.491780 0.000000 4.386470 4.380071 1.938000 3.097843 2.839485 3.959310 3.114955 3.696035 2.427734 1.415175 2.438527 3.703558 4.192878 4.576860 2.631626 2.668962 4.586450 5.285584 0.000000 4.312977 4.308498 2.508733 3.235024 3.840337 4.031601 3.233544 4.107409 2.717747 2.310489 3.578599 4.717553 4.930143 4.769261 2.383134 3.920878 5.685077 5.999847 1.257901 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8752104 0.3027185 0.2793910 0.1037 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=934118168. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 5.87D-01 3.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 1.46D-01 1.27D-01. 57 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 6.29D-03 1.61D-02. 57 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 6.90D-05 1.46D-03. 57 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.26D-06 2.28D-04. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 9.42D-09 1.62D-05. 53 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.41D-11 1.13D-06. 32 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 2.58D-13 5.68D-08. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.11D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-15 Solved reduced A of dimension 430 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 0.000051664 -0.000002439 0.000027563 0.000053966 -0.000044151 0.000014646 0.002530633 -0.000085836 0.000614094 -0.000179479 0.000241362 0.000237619 0.000032486 0.000026371 -0.000112871 0.000108660 -0.000015469 -0.000048232 -0.000155560 -0.000260380 0.000178264 0.000006564 -0.000011122 0.000133567 0.000029370 -0.000005701 0.000032671 0.000416084 -0.000019181 0.000103560 -0.000041623 0.000021779 -0.000112142 -0.000101343 0.000034744 -0.000111018 -0.000161191 0.000012961 0.000035761 -0.000005531 -0.000001428 -0.000033259 -0.000015021 -0.000019179 -0.000004114 -0.000057149 0.000018795 0.000015753 -0.000025227 0.000033344 0.000007265 -0.000007259 0.000023067 -0.000018400 -0.003806586 -0.000009111 0.000634542 0.001326542 0.000061573 -0.001595271 0.003806586 0.000665538 0.1437 0.1394 0.1655 0.1577 0.1405 0.1529 0.1475 0.1494 0.1465 0.1185 0.1294 0.1588 0.1800 0.1666 0.1416 0.1491 0.1413 0.1623 0.1132 0.1407 0.1485 0.1431 0.1415 0.1411 0.1412 0.1412 0.1443 0.1423 0.1399 0.1482 0.1426 0.1435 0.1428 0.1426 0.1438 0.1492 0.1381 0.1400 0.1412 0.1280 0.1387 0.1501 0.1403 0.1408 0.1409 0.1409 0.1410 0.1410 0.1410 0.1429 0.1442 0.1442 0.1439 0.1435 0.1420 0.1422 16 -1501.13599215 0.1423 PT100568.300S 2023-06-21T13:34:44.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1359922 0.142259 0. 0.00144 2.241E-9 1.928E-5 C01 [X(C6H7Cl2Mo1N1O3)] 0.0755844 -0.0327896 0.0552272 -0.000000269 -0.000025077 0.000042696 0.000003713 -0.000023612 0.000022341 -0.000002327 -0.000001163 0.000001623 -0.000011632 -0.000008026 0.000058162 -0.000012134 0.000015509 0.000012377 0.000001240 -0.000019763 0.000035335 0.000010877 -0.000020853 -0.000015542 0.000005864 -0.000000444 -0.000022222 0.000009141 -0.000010335 -0.000013553 -0.000002354 -0.000001892 -0.000005344 -0.000008652 0.000020138 -0.000006177 -0.000009494 0.000029771 -0.000015671 -0.000002560 0.000019228 -0.000022521 0.000012212 -0.000008137 -0.000027966 0.000015945 -0.000025652 -0.000011640 -0.000013848 0.000027148 -0.000000437 -0.000017418 0.000044889 -0.000015946 -0.000004731 0.000027284 -0.000029694 0.000013127 -0.000009760 0.000011977 0.000013299 -0.000029254 0.000002201 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C205-3 UVIQOSKI 8-s-stab frequency and population ES64L-G16RevC.01 21-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=8-s-stab.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 8-s-stab frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "8-s-stab.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 6 6 4 5 6 7 19 9 13 14 10 15 11 19 12 16 13 17 18 20 0.9718 0.9721 2.3686 1.6509 2.1825 2.3719 1.938 1.3909 1.3987 1.0926 1.4028 1.0903 1.4019 1.4152 1.3914 1.0908 1.3983 1.0923 1.0927 1.2579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 3 3 10 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 5 6 7 19 6 7 19 7 19 19 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 10 20 20 106.428 79.5178 144.7395 91.4401 107.9144 106.6431 104.3061 79.0313 147.7794 92.0025 110.1934 116.9157 116.0413 120.2836 119.6404 120.076 119.0633 121.9771 118.9596 121.1163 118.9727 119.9105 119.0832 120.0628 120.8536 120.2703 119.5599 120.1697 120.1831 119.9309 119.886 139.1898 101.3027 119.5027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 5 5 7 7 19 19 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 19 19 19 19 19 19 19 19 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 1 2 1 2 1 2 1 2 10 20 10 20 10 20 10 20 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 3 20 3 20 13 17 13 17 8 18 8 18 10.2587 143.0189 114.2902 -112.9497 -141.59 -8.8299 -65.522 67.2382 106.0339 -73.096 -1.3255 179.5446 178.4901 -0.6399 -109.0639 71.8061 -0.0891 179.9256 179.9429 -0.0424 0.0997 -179.8794 -179.9324 0.0885 -0.0172 179.7218 179.9686 -0.2924 0.1126 179.8985 -179.624 0.1619 178.8135 -2.1668 -1.4443 177.5754 -0.1019 179.8075 -179.8861 0.0233 -0.0025 179.9766 -179.9114 0.0678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01049 0.00381 0.00450 0.00711 0.01056 0.01643 0.01747 0.01778 0.01935 0.02302 0.02378 0.02544 0.02785 0.02820 0.02911 0.02939 0.03550 0.04375 0.05099 0.06214 0.07871 0.08451 0.10529 0.10830 0.10940 0.11399 0.12061 0.12225 0.12315 0.12913 0.16225 0.17286 0.18102 0.18823 0.19215 0.20202 0.22366 0.30205 0.33801 0.35930 0.36272 0.36387 0.36461 0.37357 0.39348 0.43626 0.44397 0.47659 0.48314 0.51050 0.51730 0.52418 0.59917 0.63178 Angle between quadratic step and forces= 39.94 degrees. 1 2 0.00065396 0.00000019 0.00000018 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 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.83635 1.83698 4.47592 3.11983 4.12441 4.48222 3.66229 2.62837 2.64323 2.06463 2.65095 2.06039 2.64912 2.67429 2.62937 2.06128 2.64247 2.06422 2.06493 2.37709 1.85752 1.38785 2.52618 1.59593 1.88346 1.86127 1.82048 1.37936 2.57924 1.60575 1.92324 2.04056 2.02530 2.09935 2.08812 2.09572 2.07805 2.12890 2.07624 2.11388 2.07646 2.09283 2.07839 2.09549 2.10929 2.09911 2.08671 2.09736 2.09759 2.09319 2.09241 2.42932 1.76807 2.08572 0.17905 2.49615 1.99474 -1.97134 -2.47121 -0.15411 -1.14357 1.17353 1.85064 -1.27577 -0.02313 3.13364 3.11524 -0.01117 -1.90352 1.25325 -0.00155 3.14029 3.14060 -0.00074 0.00174 -3.13949 -3.14041 0.00154 -0.00030 3.13674 3.14104 -0.00510 0.00196 3.13982 -3.13503 0.00283 3.12088 -0.03782 -0.02521 3.09928 -0.00178 3.13823 -3.13960 0.00041 -0.00004 3.14119 -3.14005 0.00118 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00020 0.00000 0.00015 -0.00009 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00013 0.00012 -0.00006 0.00004 -0.00016 0.00020 -0.00009 -0.00004 0.00024 -0.00004 -0.00003 0.00008 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00010 -0.00009 -0.00001 0.00014 -0.00000 0.00006 -0.00009 0.00028 0.00013 -0.00001 -0.00015 -0.00056 -0.00039 -0.00043 -0.00025 -0.00037 -0.00019 -0.00062 -0.00044 -0.00008 -0.00002 -0.00006 0.00001 0.00007 0.00008 0.00005 0.00006 0.00000 -0.00011 -0.00006 -0.00017 0.00008 -0.00007 0.00020 0.00004 -0.00043 -0.00063 -0.00054 -0.00074 -0.00009 -0.00013 0.00006 0.00003 0.00002 0.00001 0.00005 0.00005 -0.00001 -0.00000 -0.00020 0.00000 0.00015 -0.00009 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00013 0.00012 -0.00006 0.00004 -0.00016 0.00020 -0.00009 -0.00004 0.00024 -0.00004 -0.00003 0.00008 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00010 -0.00009 -0.00001 0.00014 -0.00000 0.00006 -0.00009 0.00028 0.00013 -0.00001 -0.00015 -0.00056 -0.00039 -0.00043 -0.00025 -0.00037 -0.00019 -0.00062 -0.00044 -0.00008 -0.00002 -0.00006 0.00001 0.00007 0.00008 0.00005 0.00006 0.00000 -0.00011 -0.00006 -0.00017 0.00008 -0.00007 0.00020 0.00004 -0.00043 -0.00063 -0.00054 -0.00074 -0.00009 -0.00013 0.00006 0.00003 0.00002 0.00001 0.00005 0.00005 1.83635 1.83698 4.47572 3.11983 4.12457 4.48213 3.66224 2.62837 2.64323 2.06463 2.65095 2.06039 2.64912 2.67429 2.62937 2.06128 2.64247 2.06422 2.06493 2.37712 1.85739 1.38797 2.52612 1.59597 1.88331 1.86148 1.82040 1.37932 2.57948 1.60571 1.92321 2.04065 2.02513 2.09934 2.08812 2.09572 2.07805 2.12890 2.07624 2.11388 2.07646 2.09283 2.07839 2.09549 2.10930 2.09912 2.08671 2.09735 2.09759 2.09319 2.09241 2.42942 1.76797 2.08571 0.17919 2.49615 1.99480 -1.97143 -2.47093 -0.15398 -1.14358 1.17337 1.85008 -1.27615 -0.02356 3.13339 3.11487 -0.01136 -1.90414 1.25281 -0.00164 3.14028 3.14054 -0.00073 0.00181 -3.13941 -3.14036 0.00160 -0.00030 3.13663 3.14098 -0.00528 0.00205 3.13975 -3.13483 0.00287 3.12045 -0.03844 -0.02575 3.09854 -0.00187 3.13810 -3.13954 0.00043 -0.00003 3.14119 -3.13999 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003278 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.098480e-08 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1111.2744372128 20 20 20 1.00e+00 60 F 0.000000 1.594185 0.000000 2.761882 2.751606 0.000000 2.646949 3.765975 2.368557 0.000000 3.759911 3.743936 1.650943 3.247684 0.000000 0.971756 0.972090 2.182545 2.914205 3.115415 0.000000 3.748178 2.612025 2.371889 4.517792 3.254927 2.901615 0.000000 8.047144 8.042719 5.545812 6.233632 5.793019 7.649966 6.266789 0.000000 6.752013 6.743024 4.347764 5.071454 4.873134 6.376946 5.080731 1.390873 0.000000 5.731221 5.729123 3.148048 4.133798 3.483182 5.285625 4.179359 2.407917 1.402820 0.000000 6.266205 6.275832 3.581541 4.651318 3.230137 5.751280 4.754865 2.802961 2.442465 1.401854 0.000000 7.647422 7.658892 4.972940 5.899121 4.510843 7.141198 6.008815 2.424567 2.803173 2.407787 1.391404 0.000000 8.440198 8.444948 5.804703 6.589125 5.647528 7.982700 6.666735 1.398736 2.419321 2.777745 2.419272 1.398336 0.000000 8.888373 8.879983 6.483119 7.061797 6.844401 8.528979 7.075128 1.092556 2.152036 3.399994 3.895508 3.414590 2.163758 0.000000 6.659772 6.642125 4.536100 5.110038 5.385174 6.359614 5.073316 2.174743 1.090311 2.153564 3.419111 3.893074 3.420069 2.508730 0.000000 5.782756 5.800033 3.164078 4.366690 2.373613 5.223809 4.502312 3.893677 3.427431 2.164953 1.090782 2.163914 3.413179 4.986232 4.311055 0.000000 8.234190 8.252292 5.593231 6.527799 4.827769 7.701883 6.664182 3.415086 3.895508 3.398934 2.151472 1.092340 2.164218 4.317338 4.985397 2.489733 0.000000 9.516557 9.523133 6.875976 7.615540 6.625367 9.056968 7.700152 2.162338 3.407629 3.870457 3.407396 2.161498 1.092712 2.491484 4.324940 4.314631 2.491780 0.000000 4.386470 4.380071 1.938000 3.097843 2.839485 3.959310 3.114955 3.696035 2.427734 1.415175 2.438527 3.703558 4.192878 4.576860 2.631626 2.668962 4.586450 5.285584 0.000000 4.312977 4.308498 2.508733 3.235024 3.840337 4.031601 3.233544 4.107409 2.717747 2.310489 3.578599 4.717553 4.930143 4.769261 2.383134 3.920878 5.685077 5.999847 1.257901 0.000000 C6H7Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19,20;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.1;;;;;/rA:20HHMoClO1O3ClC3C3C3C3C3C3HHHHHNO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8752104 0.3027185 0.2793910 1 -1501.13599215 0.1423 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=934118168. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 1.03D+03 2.22D+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= 7.62D+02 6.58D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 5.85D+01 1.64D+00. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 6.79D-01 1.36D-01. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 5.44D-03 1.22D-02. 60 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.00D-05 4.97D-04. 55 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 1.51D-07 4.40D-05. 28 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 6.00D-10 2.73D-06. 5 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.47D-12 2.48D-07. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.04D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 451 with 63 vectors. Isotropic polarizability for W= 0.000000 195.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5986.200S 2023-06-21T13:36:26.000 -42.4447 -0.0021 -0.0008 0.0016 16.0728 23.3239 30.0951 43.9412 58.0015 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 27.1735 41.9459 53.9107 92.7293 130.6036 134.7960 148.1642 176.1037 185.1186 213.0010 231.9820 260.2534 279.7524 306.8339 362.9430 370.8015 403.2152 415.0413 445.9531 448.5280 477.9230 611.5044 619.9120 666.6826 701.0141 701.7558 794.8110 854.4411 926.4451 959.8476 1008.3425 1010.8951 1032.1905 1045.3982 1069.1712 1100.2888 1162.6826 1170.1356 1227.7826 1321.6549 1390.2780 1411.6279 1495.0214 1510.4889 1527.4486 1652.6663 1659.2553 3200.4267 3210.6631 3219.3294 3233.6258 3240.8566 3723.6460 3830.1641 4.2378 7.5214 10.4895 11.5385 8.5292 12.3416 10.0746 3.1661 6.2402 10.6362 13.9086 11.8985 7.7022 22.1947 6.3730 5.4722 1.3405 2.7776 1.5072 2.8797 7.1164 2.5004 6.3525 1.6132 4.7062 1.9807 1.8911 1.2535 7.7498 1.4247 1.3727 5.1739 1.3476 1.9728 13.4286 1.4291 1.2337 1.1310 3.0845 1.4008 7.4107 8.9620 2.7465 2.3685 1.0950 6.5907 6.2325 1.0874 1.0921 1.0973 1.0961 1.0948 1.0432 1.0860 0.0018 0.0078 0.0180 0.0585 0.0857 0.1321 0.1303 0.0579 0.1260 0.2843 0.4410 0.4748 0.3552 1.2311 0.4946 0.4433 0.1284 0.2819 0.1766 0.3413 0.9577 0.5509 1.4383 0.4225 1.3626 0.5747 0.7039 0.5392 3.9190 0.7734 0.8223 3.1152 0.8459 1.2703 9.0443 1.0194 0.9826 0.9124 2.7396 1.4417 8.4394 10.5220 3.6168 3.1839 1.5052 10.6061 10.1097 6.5624 6.6327 6.7004 6.7529 6.7752 8.5221 9.3869 0.0814 9.5179 2.7828 5.7725 0.8472 3.7773 8.9212 8.5647 0.6279 1.0832 0.2539 26.4407 15.6273 21.6723 70.2594 204.7376 94.9233 5.5173 169.1788 37.7121 16.3940 13.9509 0.5930 8.9415 5.8115 30.1707 42.7287 0.0370 24.4698 3.5880 0.0602 4.8055 0.0191 12.3431 182.2630 14.5323 9.5133 2.6210 2.1213 12.9117 235.8895 77.4035 47.8623 8.1275 207.9754 5.4351 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