Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Dicofol CONF4 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 93 93 534 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C14H9Cl5O)] C1[X(C14H9Cl5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.4141999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3355,-1.841,-1.8587;-1.1695,-3.1913,.204;1.6597,-2.8728,.4445;-5.0268,2.5508,-.2005;4.6484,2.9469,-.3463;.0042,-1.0678,2.0337;-.0278,-.7319,.6794;-1.3283,.0162,.3685;1.1583,.192,.4172;.1812,-2.0766,-.1143;-2.2415,-.271,-.6384;2.2439,.2186,1.2868;-1.5918,1.107,1.2012;1.168,1.0406,-.6864;-3.3813,.504,-.8139;3.3194,1.0631,1.0565;-2.7196,1.8887,1.0362;2.2388,1.8836,-.9327;-3.6125,1.5794,.0216;3.3101,1.888,-.0549;-2.1098,-1.0941,-1.3224;2.2746,-.4119,2.1632;-.9017,1.369,1.9929;.3288,1.0729,-1.3682;-.833,-1.4673,2.2995;-4.0764,.257,-1.6047;4.1527,1.0723,1.746;-2.8945,2.7301,1.6931;2.2253,2.5354,-1.7957; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460957/Gau-1292960.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460957/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dicofol CONF4 octanol 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 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.767 1.7799 1.7698 1.7301 1.7313 1.3956 0.965 1.5322 1.5261 1.5755 1.3893 1.3974 1.3913 1.3922 1.3894 1.0783 1.3867 1.0801 1.3821 1.0824 1.385 1.0817 1.3814 1.0815 1.3841 1.0816 1.3865 1.0817 1.385 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 6 6 6 8 8 9 7 7 11 7 7 12 1 1 1 2 2 3 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 4 4 15 5 5 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 8 9 10 9 10 10 11 13 13 12 14 14 2 3 7 3 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 110.311 109.5073 107.1376 106.2806 109.2236 115.2809 109.0882 127.1623 114.8446 117.9916 120.7043 120.7068 118.5819 109.0446 107.3805 113.2756 107.2039 110.1068 109.6182 121.0259 122.4981 116.4758 120.8669 121.2158 117.9166 121.6147 120.307 118.0742 121.1586 120.8263 118.0063 119.6816 119.4918 120.8266 119.4135 119.793 120.7933 119.1227 119.9621 120.9151 119.1613 119.9392 120.8957 119.7595 119.6777 120.5627 119.6344 119.5518 120.8124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 4 17 4 17 5 18 5 18 4 15 4 15 5 16 5 16 47.7544 166.0992 -77.377 -128.4229 52.027 114.5377 -65.0124 -8.672 171.7779 20.3653 -158.6651 138.8942 -40.1362 -94.2891 86.6806 -174.1784 63.4274 -54.2743 64.3109 -58.0833 -175.785 -58.9706 178.6352 60.9335 -179.4337 0.3899 0.1039 179.9275 179.3174 0.0664 -0.2765 -179.5276 -179.5739 0.1209 -0.5233 179.1714 179.9417 1.0462 0.8911 -178.0043 0.1456 -179.8946 -179.6881 0.2717 -0.0691 179.7737 -179.7736 0.0692 0.195 -179.6833 179.4622 -0.4161 -0.6558 -179.9535 178.2699 -1.0278 179.6749 -0.2318 -0.2844 179.809 179.8768 0.3161 0.0356 -179.5251 -179.8427 0.064 0.0344 179.9411 -179.5197 0.0414 -0.2289 179.3322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 554 A 534 A 877 554 2266.2902463356 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.31D-06 NBF= 534 NBsUse= 529 1.00D-06 EigRej= 9.84D-07 NBFU= 529 Berny optimization. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00793 0.00854 0.01405 0.01603 0.02071 0.02186 0.02219 0.02235 0.02242 0.02253 0.02261 0.02273 0.02280 0.02286 0.02290 0.02293 0.02295 0.02305 0.02310 0.02314 0.02967 0.06162 0.07366 0.09383 0.10277 0.10483 0.15052 0.15927 0.15981 0.16000 0.16001 0.16005 0.16016 0.16052 0.16416 0.18721 0.19705 0.21735 0.22006 0.22232 0.22892 0.23113 0.24078 0.24421 0.24991 0.25010 0.25077 0.26057 0.26574 0.27569 0.28229 0.28739 0.29502 0.30886 0.32442 0.35380 0.35705 0.35793 0.35797 0.35808 0.35818 0.35918 0.35969 0.36311 0.41448 0.42147 0.43108 0.43320 0.43860 0.46264 0.46860 0.47470 0.47688 0.47820 0.48081 0.48353 0.48730 0.50410 0.54096 0.56618 -3.31800728e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.40898 3.43132 3.41174 3.33486 3.33644 2.68226 1.82699 2.91565 2.90183 3.02290 2.63695 2.65114 2.63988 2.64135 2.63714 2.03786 2.63157 2.04225 2.62439 2.04617 2.62938 2.04519 2.62116 2.04586 2.62603 2.04602 2.62966 2.04603 2.62761 2.04590 1.91044 1.90008 1.86830 1.84824 1.91601 2.01278 1.91209 2.21578 2.00314 2.06392 2.10096 2.10571 2.07648 1.90191 1.87053 1.97759 1.87170 1.91877 1.91985 2.11106 2.12834 2.04378 2.10809 2.09806 2.07700 2.12109 2.08852 2.07357 2.11077 2.10374 2.06861 2.08290 2.09369 2.10660 2.07710 2.10081 2.10528 2.07350 2.10145 2.10822 2.07472 2.10182 2.10661 2.08549 2.08381 2.11388 2.08187 2.08215 2.11914 0.80966 2.87977 -1.36437 -2.30950 0.86076 1.93378 -1.17915 -0.23585 2.93441 0.37338 -2.75774 2.43312 -0.69800 -1.62308 1.52898 -3.02969 1.12076 -0.93653 1.15131 -0.98143 -3.03872 -1.02037 3.13008 1.07279 -3.11866 0.02526 -0.00661 3.13731 3.12322 -0.01368 0.00763 -3.12927 -3.13713 -0.00342 -0.00584 3.12787 -3.13919 0.01494 0.01273 -3.11633 0.00338 -3.13743 -3.14044 0.00194 -0.00503 3.13718 -3.13884 0.00338 -0.00530 -3.14126 3.13164 -0.00432 -0.00853 -3.14107 3.12078 -0.01177 3.14012 -0.00092 -0.00226 3.13988 -3.14111 0.00942 -0.00014 -3.13280 -3.13918 0.00186 -0.00325 3.13780 -3.13537 -0.00272 -0.00285 3.12980 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00015 -0.00003 -0.00005 0.00001 0.00001 0.00010 0.00000 0.00001 0.00004 -0.00007 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00010 0.00002 0.00006 0.00005 0.00004 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00003 -0.00002 0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00075 -0.00075 -0.00074 0.00040 0.00025 0.00042 0.00026 0.00029 0.00013 -0.00044 -0.00038 -0.00047 -0.00042 -0.00034 -0.00029 -0.00019 -0.00013 -0.00016 -0.00011 -0.00005 -0.00008 -0.00023 -0.00016 -0.00019 -0.00009 -0.00017 0.00007 -0.00001 0.00010 0.00013 -0.00004 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0.00001 -0.00002 -0.00020 -0.00028 -0.00028 -0.00009 0.00002 -0.00010 0.00001 0.00002 0.00013 0.00012 0.00019 0.00018 0.00025 0.00008 0.00016 0.00007 0.00008 0.00004 -0.00007 -0.00006 -0.00010 0.00011 0.00011 0.00007 -0.00003 0.00001 -0.00014 -0.00010 0.00004 -0.00003 0.00014 0.00007 0.00001 0.00010 -0.00006 0.00003 -0.00003 0.00001 0.00004 0.00008 0.00005 0.00005 0.00001 0.00002 0.00004 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00003 -0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00005 -0.00000 0.00004 -0.00006 0.00000 -0.00006 0.00000 -0.00000 -0.00005 -0.00001 -0.00005 0.00004 -0.00002 0.00002 -0.00004 0.00016 -0.00003 -0.00004 -0.00004 -0.00003 0.00007 -0.00002 -0.00002 -0.00002 -0.00007 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00007 -0.00010 0.00007 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00006 0.00001 -0.00000 0.00005 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00095 -0.00102 -0.00101 0.00032 0.00027 0.00031 0.00027 0.00031 0.00026 -0.00032 -0.00019 -0.00029 -0.00017 -0.00026 -0.00013 -0.00012 -0.00005 -0.00012 -0.00018 -0.00011 -0.00018 -0.00012 -0.00005 -0.00012 -0.00012 -0.00016 -0.00007 -0.00011 0.00014 0.00010 0.00010 0.00006 0.00009 0.00014 -0.00004 0.00002 -0.00010 -0.00008 0.00003 0.00004 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00005 -0.00007 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00004 0.00001 0.00006 -0.00006 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00004 -0.00000 0.00004 -0.00000 0.00002 -0.00003 3.40914 3.43129 3.41169 3.33482 3.33641 2.68233 1.82698 2.91563 2.90181 3.02283 2.63694 2.65116 2.63987 2.64134 2.63714 2.03786 2.63157 2.04225 2.62439 2.04618 2.62938 2.04519 2.62116 2.04586 2.62605 2.04602 2.62967 2.04603 2.62761 2.04590 1.91039 1.90014 1.86832 1.84817 1.91591 2.01284 1.91212 2.21580 2.00312 2.06393 2.10098 2.10566 2.07650 1.90184 1.87053 1.97759 1.87175 1.91879 1.91984 2.11105 2.12833 2.04380 2.10807 2.09807 2.07702 2.12108 2.08854 2.07355 2.11076 2.10373 2.06864 2.08291 2.09369 2.10658 2.07711 2.10081 2.10526 2.07351 2.10145 2.10822 2.07473 2.10181 2.10661 2.08550 2.08382 2.11387 2.08187 2.08216 2.11912 0.80871 2.87875 -1.36539 -2.30918 0.86103 1.93409 -1.17888 -0.23554 2.93467 0.37306 -2.75793 2.43282 -0.69817 -1.62334 1.52885 -3.02981 1.12071 -0.93665 1.15113 -0.98154 -3.03890 -1.02049 3.13003 1.07267 -3.11878 0.02510 -0.00668 3.13720 3.12336 -0.01358 0.00773 -3.12922 -3.13705 -0.00328 -0.00588 3.12789 -3.13929 0.01486 0.01276 -3.11628 0.00338 -3.13745 -3.14039 0.00197 -0.00500 3.13721 -3.13886 0.00335 -0.00535 -3.14132 3.13163 -0.00434 -0.00853 -3.14105 3.12076 -0.01176 3.14012 -0.00088 -0.00224 3.13994 -3.14116 0.00941 -0.00019 -3.13281 -3.13916 0.00184 -0.00321 3.13779 -3.13532 -0.00272 -0.00283 3.12978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000980 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.659005e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.804 1.8158 1.8054 1.7647 1.7656 1.4194 0.9668 1.5429 1.5356 1.5996 1.3954 1.4029 1.397 1.3977 1.3955 1.0784 1.3926 1.0807 1.3888 1.0828 1.3914 1.0823 1.3871 1.0826 1.3896 1.0827 1.3916 1.0827 1.3905 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 6 6 6 8 8 9 7 7 11 7 7 12 1 1 1 2 2 3 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 4 4 15 5 5 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 8 9 10 9 10 10 11 13 13 12 14 14 2 3 7 3 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 109.4602 108.8668 107.0457 105.8966 109.7796 115.3236 109.5546 126.9548 114.7716 118.2542 120.376 120.648 118.9733 108.9713 107.1732 113.3075 107.2405 109.9376 109.9993 120.9546 121.9451 117.1002 120.7846 120.2102 119.0036 121.5294 119.6634 118.8067 120.9382 120.5352 118.5228 119.3412 119.9595 120.6993 119.0089 120.3674 120.6236 118.8027 120.4043 120.7921 118.8726 120.4254 120.6999 119.49 119.3935 121.1165 119.2822 119.2983 121.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 4 17 4 17 5 18 5 18 4 15 4 15 5 16 5 46.3901 164.9986 -78.1729 -132.3246 49.3176 110.7974 -67.5603 -13.513 168.1293 21.3929 -158.0071 139.4072 -39.9927 -92.9958 87.6043 -173.5883 64.2151 -53.6591 65.965 -56.2316 -174.1058 -58.4629 179.3405 61.4663 -178.686 1.4475 -0.3788 179.7546 178.9473 -0.7839 0.4372 -179.2941 -179.7445 -0.1961 -0.3346 179.2138 -179.8622 0.8559 0.7295 -178.5524 0.1935 -179.7616 -179.9337 0.1112 -0.2884 179.7474 -179.8421 0.1937 -0.3037 -179.9807 179.4298 -0.2473 -0.4885 -179.9701 178.8075 -0.6741 179.9159 -0.0528 -0.1293 179.902 -179.9721 0.5399 -0.0081 -179.496 -179.862 0.1067 -0.1863 179.7825 -179.6434 -0.1556 -0.1633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0434455976 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3355,-1.841,-1.8587;-1.1695,-3.1912,.204;1.6597,-2.8728,.4445;-5.0268,2.5508,-.2005;4.6484,2.9469,-.3463;.0042,-1.0678,2.0337;-.0278,-.7318,.6795;-1.3283,.0162,.3685;1.1582,.192,.4172;.1812,-2.0766,-.1143;-2.2415,-.271,-.6384;2.2439,.2186,1.2868;-1.5918,1.107,1.2012;1.168,1.0406,-.6864;-3.3813,.504,-.8139;3.3194,1.0631,1.0565;-2.7196,1.8887,1.0362;2.2388,1.8836,-.9327;-3.6125,1.5794,.0216;3.3101,1.888,-.0549;-2.1098,-1.0941,-1.3224;2.2747,-.4119,2.1632;-.9017,1.369,1.9929;.3288,1.0729,-1.3682;-.833,-1.4673,2.2995;-4.0764,.257,-1.6047;4.1527,1.0723,1.746;-2.8945,2.7301,1.6931;2.2253,2.5354,-1.7957; 0.000000 2.888406 0.000000 2.850045 2.857269 0.000000 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3.348429 6.314646 0.000000 4.688086 4.840021 3.063993 8.226548 4.818099 2.366849 2.757778 4.047968 2.158670 3.512957 5.316448 1.080122 4.264022 3.384548 6.456898 2.119439 5.612976 3.854338 6.573476 3.358882 5.642570 0.000000 5.164208 4.905885 5.191455 4.819092 6.226167 2.600080 2.627222 2.156567 2.848081 4.181490 3.377601 3.422945 1.082389 3.401485 3.843740 4.334505 2.118945 4.322839 3.358347 4.711908 4.303166 3.645550 0.000000 2.954843 4.785328 4.541524 5.677183 4.818214 4.032426 2.752634 2.622751 2.156712 3.393093 2.990830 3.383234 3.208072 1.081666 3.794140 3.850023 3.967284 2.120146 4.209750 3.358143 3.262622 4.296736 3.591466 0.000000 4.335430 2.734356 3.410355 6.323208 7.518759 0.965012 1.952946 2.484956 3.203411 2.688224 3.470786 3.651762 2.899801 4.382860 4.480266 5.019027 4.051908 5.577865 4.711355 5.828132 3.858483 3.284838 2.853648 4.610275 0.000000 4.891968 4.859181 6.848224 2.852481 9.216369 5.625295 4.752496 3.391638 5.611929 5.078789 2.139960 6.950411 3.843020 5.381501 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4.988144 2.786900 7.004658 0.000000 5.717645 5.374903 6.562392 2.731531 7.699538 4.141014 3.792643 2.436099 4.329670 5.081968 2.790113 5.302399 1.388767 4.406658 2.419772 6.175806 0.000000 4.338362 6.288402 5.069074 7.410424 2.730083 4.774826 3.835216 4.266670 2.426814 4.583003 4.968007 2.789965 4.540073 1.391409 5.790957 2.424654 5.425513 0.000000 5.624467 5.369042 6.978196 1.764731 8.464463 4.928838 4.329726 2.792958 5.012108 5.301853 2.401740 6.181965 2.393174 4.893263 1.387056 7.077741 1.391556 5.980527 0.000000 5.138594 6.840152 5.123885 8.447600 1.765568 4.922185 4.317077 5.052467 2.781497 5.082651 5.978761 2.397339 5.202115 2.395378 6.885034 1.389637 6.216252 1.390470 6.976915 0.000000 2.609962 2.836638 4.582031 4.846025 7.912234 4.013712 2.911097 2.168528 3.891468 2.789678 1.078390 5.224829 3.397597 3.906384 2.116954 6.282527 3.867602 5.228472 3.360309 6.265705 0.000000 4.702301 4.866817 3.067784 8.279673 4.866104 2.355232 2.745221 4.053498 2.153775 3.503625 5.316438 1.080712 4.286002 3.391798 6.468213 2.136958 5.642575 3.870611 6.590447 3.373153 5.620994 0.000000 5.247275 4.885662 5.230422 4.864596 6.382731 2.547356 2.625936 2.155043 2.910522 4.195042 3.386095 3.491196 1.082788 3.496834 3.860338 4.433724 2.133137 4.443276 3.370799 4.827936 4.303995 3.669499 0.000000 3.018574 4.838922 4.623240 5.736939 4.861975 4.056618 2.757996 2.641876 2.159192 3.432946 2.958212 3.395176 3.274194 1.082266 3.779867 3.868897 4.035473 2.132008 4.235935 3.369930 3.188075 4.297177 3.675585 0.000000 4.398820 2.777408 3.455993 6.341149 7.568113 0.966803 1.965638 2.479122 3.221014 2.715471 3.510004 3.668306 2.844553 4.400995 4.510310 5.039624 4.009242 5.600206 4.699878 5.844554 3.917280 3.281648 2.751943 4.620625 0.000000 4.936128 4.910630 6.926136 2.872963 9.232973 5.679410 4.776289 3.405856 5.619669 5.121143 2.151391 6.968794 3.860234 5.364182 1.082621 7.915326 3.402003 6.537578 2.151576 7.713447 2.427519 7.425753 4.942958 4.454956 5.411093 0.000000 6.040317 7.058560 4.883583 9.591006 2.869923 4.701782 4.697693 5.791252 3.406418 5.428228 6.973321 2.153126 5.846644 3.869588 8.009735 1.082705 7.040521 3.405085 8.025841 2.153180 7.285845 2.463947 5.168085 4.951521 5.651557 8.944121 0.000000 6.732744 6.335804 7.396152 2.876832 7.986478 4.783450 4.632038 3.415576 5.017482 6.024873 3.872815 5.813220 2.150096 5.096821 3.402007 6.574273 1.082712 5.951592 2.156683 6.625378 4.950265 6.113627 2.458522 4.834313 4.660133 4.298536 7.352564 0.000000 4.830749 7.029411 5.972599 7.513514 2.872460 5.744613 4.701319 4.907307 3.407882 5.372429 5.392342 3.872594 5.156964 2.152642 6.050047 3.405402 5.840403 1.082644 6.243889 2.154680 5.618254 4.953221 5.180670 2.456555 6.519394 6.683941 4.298965 6.340373 0.000000 C14H9Cl5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3595,1.8824,1.9613;-1.2029,3.2427,-.1338;1.6881,2.9623,-.3852;-5.0778,-2.5311,.159;4.7134,-2.9373,.389;.0298,1.1114,-2.0013;-.0093,.759,-.6269;-1.3283,.0114,-.3407;1.1831,-.1731,-.3671;.1925,2.1245,.1815;-2.2166,.2491,.7089;2.282,-.1714,-1.2296;-1.6174,-1.0328,-1.2319;1.1818,-1.0439,.7262;-3.3669,-.5254,.865;3.3656,-1.0169,-1.0051;-2.7582,-1.8123,-1.0916;2.2603,-1.889,.9689;-3.6254,-1.5478,-.036;3.3432,-1.8629,.0971;-2.0507,1.0333,1.4303;2.2984,.4847,-2.0882;-.9378,-1.2446,-2.0478;.3336,-1.0829,1.3972;-.8186,1.4966,-2.2592;-4.0471,-.3244,1.683;4.212,-1.0129,-1.6802;-2.9633,-2.614,-1.7899;2.2503,-2.5606,1.818; 0.2571131 0.1598574 0.1138557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.02D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.46D-07 NBFU= 530 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 541 541 541 542 MxSgAt= 29 MxSgA2= 29. 1 -6.91814912e-01 9.81404243e-02 -3.04747691e-01 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 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001296381 0.002116182 -0.017606895 -0.013108766 -0.010655632 0.003521038 0.015095927 -0.008679159 0.005482286 -0.012426276 0.008543878 -0.001881530 0.011657955 0.009127169 -0.002467379 0.000678650 -0.001901257 0.016646390 -0.000125237 0.005809637 -0.008676607 -0.001186380 -0.000642974 0.001331683 0.000759720 0.002065924 0.000714677 -0.000623690 0.002523152 0.001266564 -0.000150765 -0.003062987 -0.004010301 0.001578118 -0.002206540 0.004102176 0.002665281 0.002142996 0.003408141 -0.003587431 0.001007487 -0.003300852 -0.002478845 -0.002176181 -0.004140863 0.003172792 -0.000537140 0.003979470 -0.000158800 0.003483198 0.003917526 -0.001415614 0.002503186 -0.004322629 0.006091571 -0.004018541 0.000972525 -0.005422964 -0.004714355 0.000985585 0.000674414 -0.000075983 0.000455762 -0.001994409 -0.001068310 -0.000083365 0.001134317 -0.001120874 0.000047692 -0.000582619 -0.000764294 0.000055085 -0.001533930 -0.000256466 0.000358158 -0.000995992 0.000282752 -0.000612372 0.001118479 0.000532480 0.000206392 -0.000717377 0.000891865 0.000248777 0.000585491 0.000850788 -0.000597132 0.017606895 0.004961791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2915.45139266735 -2915.45139774727 -0.000005079922 -2915.45139775956 -0.000000012285 -2915.45139780295 -0.000000043392 -2915.45139780382 -0.000000000875 -2915.45139780425 -0.000000000427 -2915.45139780443 -0.000000000178 -2915.45139780448 -0.000000000055 -2915.45139780450 -0.000000000019 -2915.45139780 9 2.907356763462e+03 -1.138115369610e+04 3.316246099567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29275.700S 2024-08-22T01:55:12.000 Mulliken charges: 1 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.447582 -0.273146 -0.034470 0.368958 0.365605 -0.240954 0.272720 0.009593 0.742251 0.433603 -0.338353 -0.428329 -0.767815 -0.268233 -0.409157 -0.708585 -0.634383 -0.634800 0.582941 0.741164 0.162056 0.169630 0.170570 0.179928 0.279819 0.176439 0.176101 0.178114 0.176315 -0.00000 -101.57865 -101.57793 -101.57334 -101.56189 -101.56045 -19.15367 -10.37292 -10.29435 -10.24732 -10.24578 -10.20834 -10.20347 -10.19490 -10.19374 -10.19370 -10.19267 -10.19212 -10.19143 -10.19119 -10.19007 -9.49368 -9.49276 -9.48827 -9.47645 -9.47502 -7.25885 -7.25787 -7.25359 -7.24797 -7.24788 -7.24719 -7.24697 -7.24252 -7.24239 -7.24091 -7.23946 -7.23140 -7.23099 -7.22998 -7.22957 -1.06874 -0.94800 -0.90389 -0.90112 -0.86016 -0.85111 -0.84727 -0.84256 -0.79032 -0.77045 -0.76806 -0.74670 -0.70604 -0.64236 -0.63564 -0.62383 -0.61246 -0.58979 -0.55415 -0.53245 -0.52544 -0.49719 -0.48936 -0.48427 -0.47556 -0.47296 -0.46826 -0.44992 -0.44897 -0.44093 -0.43847 -0.40928 -0.40569 -0.40485 -0.38915 -0.37750 -0.37171 -0.36580 -0.36467 -0.35500 -0.35231 -0.34561 -0.34279 -0.33244 -0.32706 -0.32396 -0.32299 -0.31765 -0.30990 -0.27627 -0.27199 -0.26441 -0.25188 -0.05986 -0.03916 -0.03715 -0.03301 -0.02425 -0.01954 -0.01134 -0.00085 0.00551 0.00755 0.01319 0.01814 0.02432 0.03214 0.03638 0.04347 0.04618 0.05111 0.05467 0.05662 0.06357 0.06525 0.07209 0.07508 0.07756 0.08316 0.09037 0.09351 0.09436 0.09844 0.09920 0.10466 0.10536 0.11179 0.11547 0.11708 0.12190 0.12246 0.12493 0.12659 0.13054 0.13334 0.13648 0.13865 0.14371 0.14922 0.15025 0.15550 0.16051 0.16177 0.16818 0.17007 0.17192 0.17396 0.17688 0.18071 0.18566 0.18807 0.19408 0.19737 0.19881 0.20175 0.20792 0.21142 0.21424 0.21563 0.21835 0.22104 0.22617 0.22702 0.22862 0.23007 0.23537 0.23784 0.24041 0.24213 0.24809 0.24909 0.25200 0.25369 0.25767 0.26190 0.26965 0.27754 0.27933 0.28184 0.28733 0.29281 0.29897 0.30215 0.30447 0.30628 0.31075 0.31655 0.31927 0.32500 0.33040 0.33619 0.34180 0.34642 0.35133 0.35461 0.36796 0.38285 0.38949 0.39822 0.40427 0.42120 0.42645 0.43514 0.44527 0.44643 0.45073 0.45564 0.46006 0.46350 0.46607 0.47207 0.48211 0.48762 0.49075 0.49463 0.49826 0.50196 0.50888 0.51423 0.52151 0.52967 0.53282 0.53807 0.54028 0.55220 0.55971 0.57418 0.58041 0.58357 0.58958 0.59366 0.59582 0.60639 0.60784 0.61539 0.62357 0.63224 0.64850 0.64965 0.66652 0.66819 0.67025 0.67581 0.68385 0.68627 0.69120 0.69576 0.70432 0.70817 0.72132 0.72728 0.72813 0.73270 0.74132 0.74505 0.76079 0.76659 0.77253 0.78657 0.80826 0.81252 0.82085 0.83316 0.83669 0.84214 0.84350 0.84861 0.85021 0.85345 0.85442 0.85715 0.86140 0.86391 0.86630 0.86972 0.87273 0.88192 0.88550 0.88683 0.90233 0.90507 0.91294 0.93200 0.93450 0.93704 0.94030 0.94508 0.95178 0.95310 0.96671 0.96983 0.97669 0.99363 0.99957 1.00811 1.02290 1.02769 1.03356 1.04546 1.05609 1.05945 1.06306 1.07401 1.08860 1.09294 1.10829 1.11097 1.12400 1.13291 1.15770 1.16597 1.17765 1.19164 1.19249 1.20833 1.21471 1.22799 1.23269 1.26610 1.27662 1.28372 1.29471 1.30134 1.31538 1.31846 1.32806 1.33232 1.35374 1.38307 1.40351 1.42777 1.45083 1.46895 1.47934 1.49871 1.51117 1.51969 1.53279 1.54054 1.55375 1.55932 1.57436 1.58039 1.58570 1.59363 1.61151 1.62185 1.62461 1.63257 1.65927 1.67459 1.68222 1.70235 1.70642 1.72090 1.73617 1.74584 1.76758 1.78242 1.78452 1.78960 1.82094 1.83655 1.84628 1.85937 1.86667 1.87587 1.88722 1.90895 1.91561 1.92768 1.92860 1.93827 1.95220 1.96496 1.97507 1.97942 1.98655 1.99202 2.00305 2.01282 2.03755 2.05007 2.07586 2.07782 2.08565 2.09708 2.12271 2.14734 2.19445 2.19916 2.20291 2.24045 2.26195 2.26783 2.28250 2.28770 2.29689 2.30365 2.31532 2.32907 2.33563 2.35478 2.37342 2.37625 2.39312 2.41030 2.41506 2.42387 2.43602 2.43801 2.45196 2.48731 2.53142 2.53562 2.54161 2.55641 2.58954 2.60172 2.62732 2.63964 2.66992 2.67516 2.69003 2.70514 2.71382 2.72979 2.73932 2.75522 2.75642 2.76324 2.76780 2.77658 2.78727 2.80048 2.81062 2.81488 2.83981 2.84863 2.85867 2.86867 2.88502 2.92212 2.93070 2.93440 2.94004 2.95230 2.96975 2.98031 3.02877 3.04894 3.06424 3.09473 3.09992 3.10420 3.14696 3.15673 3.17009 3.18933 3.20947 3.24430 3.31124 3.35985 3.37950 3.40596 3.46420 3.46964 3.50781 3.52062 3.60722 3.62076 3.66841 3.70233 3.80676 3.81229 3.91651 3.94897 4.00127 4.00297 4.14394 4.15402 4.15595 4.16441 4.24338 4.33113 4.83830 4.84246 5.17466 5.44456 5.66799 9.77162 9.77343 9.78748 9.81461 9.92075 23.43237 23.55289 23.58020 23.73983 23.91669 23.93160 23.96183 23.96919 24.04399 24.05489 24.09279 24.09754 24.17167 24.17327 25.82739 25.83102 25.91816 25.96329 26.03228 26.07319 26.09344 26.11471 26.12029 26.21813 26.56951 26.59180 26.62368 26.69788 26.92410 49.95951 215.76292 215.76482 215.78666 215.82015 215.96021 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.369203 -0.221890 -0.012128 0.376987 0.373139 -0.247232 0.328192 -0.049168 0.804448 0.225008 -0.234889 -0.450578 -0.568198 -0.251955 -0.569944 -0.715839 -0.864552 -0.770919 0.719191 0.801817 0.163173 0.174789 0.172583 0.183456 0.280964 0.180123 0.179666 0.182442 0.180515 -0.00000 -6.87029537e-01 8.04488691e-02 -3.07740588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7463 0.2045 -0.7822 1.9243 -164.6843 -160.9488 -142.8421 -2.1112 -2.8274 -0.5204 -8.5259 -4.7904 13.3163 -2.1112 -2.8274 -0.5204 18.2306 20.3972 1.1140 -13.7185 63.6865 -14.9925 -7.3244 0.3825 -8.4997 -6.9218 -7347.2314 -4011.7512 -958.9189 -4.7792 -137.4171 17.6449 -21.0700 6.5862 -8.3789 -1918.0804 -1259.0877 -793.4871 14.5076 39.5963 -8.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2915.4513978 9.327E-9 9.579E-6 -6.3576725,-3.5737189,9.9313914,1.6173842,1.9845902,-0.0834687 C01 [X(C14H9Cl5O1)] -0.6886272 -0.0733067 0.3059486 0.000002418 -0.000012358 -0.000006143 -0.000001633 0.000003154 0.000017670 0.000004671 0.000006611 0.000026070 0.000009121 -0.000010537 -0.000017233 -0.000008397 -0.000006780 -0.000005911 0.000005552 -0.000012116 0.000006693 -0.000011626 0.000005971 0.000011202 0.000007238 -0.000008661 -0.000013997 -0.000002135 -0.000005285 0.000008166 0.000003676 -0.000003064 0.000029905 0.000005097 -0.000005088 0.000004668 -0.000006972 0.000010296 0.000007629 -0.000000947 0.000016251 -0.000001459 -0.000003593 -0.000004286 -0.000005643 -0.000000984 -0.000003654 -0.000002363 -0.000004140 0.000004337 0.000000342 0.000008339 -0.000000111 -0.000005391 -0.000003409 -0.000008509 -0.000006672 -0.000020342 0.000003502 -0.000020733 0.000017166 0.000008334 -0.000006121 0.000006767 -0.000009011 0.000005198 -0.000002154 0.000008782 0.000007018 -0.000003154 0.000011054 -0.000006361 -0.000000877 -0.000009396 -0.000002917 0.000000469 0.000025229 0.000005677 0.000002102 -0.000011884 -0.000005150 -0.000000774 0.000010340 0.000001357 -0.000003749 0.000007546 -0.000017098 0.000002268 -0.000010667 -0.000008401 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3573,-1.8999,-1.8758;-1.2165,-3.213,.2408;1.6734,-2.9286,.5005;-5.0862,2.5549,-.1986;4.7063,2.951,-.3878;.0081,-1.0418,2.0671;-.0238,-.7197,.6851;-1.3409,.0221,.3759;1.1705,.2058,.411;.1812,-2.1028,-.092;-2.224,-.2382,-.6727;2.265,.2226,1.2789;-1.6338,1.0858,1.2424;1.1753,1.0524,-.7012;-3.373,.5333,-.8516;3.3502,1.0623,1.0413;-2.7734,1.8627,1.0793;2.2554,1.8914,-.9569;-3.6354,1.5754,.0254;3.3339,1.8839,-.0793;-2.0549,-1.0381,-1.3758;2.2767,-.4145,2.1518;-.9582,1.3152,2.0569;.3304,1.077,-1.3771;-.8419,-1.4208,2.3292;-4.0492,.3148,-1.6684;4.1932,1.0728,1.7207;-2.9815,2.6796,1.7587;2.2502,2.5442,-1.8206; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Dicofol CONF4 octanol EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3573,-1.8999,-1.8758;-1.2165,-3.213,.2408;1.6734,-2.9286,.5005;-5.0862,2.5549,-.1986;4.7063,2.951,-.3878;.0081,-1.0418,2.0671;-.0238,-.7197,.6851;-1.3409,.0221,.3759;1.1705,.2058,.411;.1812,-2.1028,-.092;-2.224,-.2382,-.6727;2.265,.2226,1.2789;-1.6338,1.0858,1.2424;1.1753,1.0524,-.7012;-3.373,.5333,-.8516;3.3502,1.0623,1.0413;-2.7734,1.8627,1.0793;2.2554,1.8914,-.9569;-3.6354,1.5754,.0254;3.3339,1.8839,-.0793;-2.0549,-1.0381,-1.3758;2.2767,-.4145,2.1518;-.9582,1.3152,2.0569;.3304,1.077,-1.3771;-.8419,-1.4208,2.3292;-4.0492,.3148,-1.6684;4.1932,1.0728,1.7207;-2.9815,2.6796,1.7587;2.2502,2.5442,-1.8206; Optimization Dicofol CONF4 octanol Redundant internal coordinates found in file. (old form). 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 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.804 1.8158 1.8054 1.7647 1.7656 1.4194 0.9668 1.5429 1.5356 1.5996 1.3954 1.4029 1.397 1.3977 1.3955 1.0784 1.3926 1.0807 1.3888 1.0828 1.3914 1.0823 1.3871 1.0826 1.3896 1.0827 1.3916 1.0827 1.3905 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 6 6 6 8 8 9 7 7 11 7 7 12 1 1 1 2 2 3 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 4 4 15 5 5 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 8 9 10 9 10 10 11 13 13 12 14 14 2 3 7 3 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 109.4602 108.8668 107.0457 105.8966 109.7796 115.3236 109.5546 126.9548 114.7716 118.2542 120.376 120.648 118.9733 108.9713 107.1732 113.3075 107.2405 109.9376 109.9993 120.9546 121.9451 117.1002 120.7846 120.2102 119.0036 121.5294 119.6634 118.8067 120.9382 120.5352 118.5228 119.3412 119.9595 120.6993 119.0089 120.3674 120.6236 118.8027 120.4043 120.7921 118.8726 120.4254 120.6999 119.49 119.3935 121.1165 119.2822 119.2983 121.4175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 4 17 4 17 5 18 5 18 4 15 4 15 5 16 5 16 46.3901 164.9986 -78.1729 -132.3246 49.3176 110.7974 -67.5603 -13.513 168.1293 21.3929 -158.0071 139.4072 -39.9927 -92.9958 87.6043 -173.5883 64.2151 -53.6591 65.965 -56.2316 -174.1058 -58.4629 179.3405 61.4663 -178.686 1.4475 -0.3788 179.7546 178.9473 -0.7839 0.4372 -179.2941 -179.7445 -0.1961 -0.3346 179.2138 -179.8622 0.8559 0.7295 -178.5524 0.1935 -179.7616 -179.9337 0.1112 -0.2884 179.7474 -179.8421 0.1937 -0.3037 -179.9807 179.4298 -0.2473 -0.4885 -179.9701 178.8075 -0.6741 179.9159 -0.0528 -0.1293 179.902 -179.9721 0.5399 -0.0081 -179.496 -179.862 0.1067 -0.1863 179.7825 -179.6434 -0.1556 -0.1633 179.3246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00257 0.00527 0.00840 0.01487 0.01547 0.01730 0.01742 0.01771 0.01804 0.02091 0.02123 0.02176 0.02257 0.02546 0.02551 0.02677 0.02716 0.02783 0.02873 0.02964 0.02976 0.03227 0.05776 0.06795 0.08180 0.08465 0.09608 0.11339 0.11366 0.11703 0.11801 0.11987 0.12092 0.12769 0.12862 0.14940 0.15273 0.15304 0.16050 0.16375 0.17219 0.17581 0.17962 0.18262 0.18776 0.19479 0.19918 0.20088 0.21972 0.24371 0.24709 0.24888 0.25731 0.26799 0.28330 0.28629 0.30236 0.31295 0.33729 0.35795 0.36036 0.36097 0.36182 0.36202 0.36281 0.36377 0.36708 0.37321 0.40486 0.41392 0.41566 0.41923 0.43982 0.45983 0.46482 0.46555 0.46807 0.50479 0.50618 0.51332 0.53162 Angle between quadratic step and forces= 71.66 degrees. 1 2 0.00026648 0.00000013 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.40898 3.43132 3.41174 3.33486 3.33644 2.68226 1.82699 2.91565 2.90183 3.02290 2.63695 2.65114 2.63988 2.64135 2.63714 2.03786 2.63157 2.04225 2.62439 2.04617 2.62938 2.04519 2.62116 2.04586 2.62603 2.04602 2.62966 2.04603 2.62761 2.04590 1.91044 1.90008 1.86830 1.84824 1.91601 2.01278 1.91209 2.21578 2.00314 2.06392 2.10096 2.10571 2.07648 1.90191 1.87053 1.97759 1.87170 1.91877 1.91985 2.11106 2.12834 2.04378 2.10809 2.09806 2.07700 2.12109 2.08852 2.07357 2.11077 2.10374 2.06861 2.08290 2.09369 2.10660 2.07710 2.10081 2.10528 2.07350 2.10145 2.10822 2.07472 2.10182 2.10661 2.08549 2.08381 2.11388 2.08187 2.08215 2.11914 0.80966 2.87977 -1.36437 -2.30950 0.86076 1.93378 -1.17915 -0.23585 2.93441 0.37338 -2.75774 2.43312 -0.69800 -1.62308 1.52898 -3.02969 1.12076 -0.93653 1.15131 -0.98143 -3.03872 -1.02037 3.13008 1.07279 -3.11866 0.02526 -0.00661 3.13731 3.12322 -0.01368 0.00763 -3.12927 -3.13713 -0.00342 -0.00584 3.12787 -3.13919 0.01494 0.01273 -3.11633 0.00338 -3.13743 -3.14044 0.00194 -0.00503 3.13718 -3.13884 0.00338 -0.00530 -3.14126 3.13164 -0.00432 -0.00853 -3.14107 3.12078 -0.01177 3.14012 -0.00092 -0.00226 3.13988 -3.14111 0.00942 -0.00014 -3.13280 -3.13918 0.00186 -0.00325 3.13780 -3.13537 -0.00272 -0.00285 3.12980 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00012 -0.00010 -0.00013 -0.00009 -0.00006 -0.00010 -0.00009 -0.00013 -0.00005 -0.00009 0.00011 0.00008 0.00008 0.00005 0.00008 0.00013 -0.00001 0.00004 -0.00008 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00004 0.00002 0.00004 -0.00006 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00001 0.00002 -0.00002 0.00014 -0.00004 -0.00000 -0.00007 -0.00006 0.00001 -0.00003 -0.00005 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00000 -0.00004 0.00007 0.00005 -0.00012 -0.00007 0.00005 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00006 0.00007 -0.00002 -0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00135 -0.00136 -0.00137 0.00026 0.00022 0.00019 0.00016 0.00018 0.00015 -0.00040 -0.00031 -0.00032 -0.00023 -0.00029 -0.00020 -0.00009 -0.00006 -0.00010 -0.00012 -0.00010 -0.00013 -0.00009 -0.00006 -0.00010 -0.00009 -0.00013 -0.00005 -0.00009 0.00011 0.00008 0.00008 0.00005 0.00008 0.00013 -0.00001 0.00004 -0.00008 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00004 0.00002 0.00004 -0.00006 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00001 0.00002 -0.00002 3.40911 3.43129 3.41173 3.33479 3.33639 2.68227 1.82697 2.91560 2.90180 3.02288 2.63693 2.65118 2.63987 2.64136 2.63715 2.03786 2.63158 2.04225 2.62437 2.04618 2.62938 2.04519 2.62115 2.04586 2.62604 2.04602 2.62970 2.04603 2.62763 2.04590 1.91040 1.90016 1.86835 1.84812 1.91595 2.01283 1.91211 2.21577 2.00315 2.06392 2.10098 2.10567 2.07649 1.90187 1.87052 1.97765 1.87177 1.91875 1.91979 2.11106 2.12831 2.04381 2.10808 2.09806 2.07702 2.12107 2.08854 2.07357 2.11076 2.10373 2.06863 2.08291 2.09368 2.10660 2.07711 2.10081 2.10526 2.07352 2.10146 2.10819 2.07473 2.10182 2.10660 2.08551 2.08382 2.11386 2.08188 2.08216 2.11911 0.80831 2.87841 -1.36575 -2.30925 0.86098 1.93397 -1.17899 -0.23566 2.93456 0.37297 -2.75805 2.43279 -0.69824 -1.62338 1.52878 -3.02978 1.12070 -0.93663 1.15118 -0.98152 -3.03885 -1.02046 3.13002 1.07269 -3.11874 0.02514 -0.00666 3.13722 3.12333 -0.01360 0.00771 -3.12922 -3.13706 -0.00329 -0.00585 3.12791 -3.13927 0.01490 0.01274 -3.11628 0.00337 -3.13744 -3.14040 0.00197 -0.00502 3.13720 -3.13888 0.00334 -0.00534 -3.14129 3.13162 -0.00432 -0.00854 -3.14105 3.12073 -0.01178 3.14015 -0.00088 -0.00223 3.13993 -3.14116 0.00941 -0.00019 -3.13281 -3.13918 0.00184 -0.00326 3.13777 -3.13532 -0.00270 -0.00283 3.12978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001366 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.148905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 10 10 19 20 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.804 1.8158 1.8054 1.7647 1.7656 1.4194 0.9668 1.5429 1.5356 1.5996 1.3954 1.4029 1.397 1.3977 1.3955 1.0784 1.3926 1.0807 1.3888 1.0828 1.3914 1.0823 1.3871 1.0826 1.3896 1.0827 1.3916 1.0827 1.3905 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 6 6 6 8 8 9 7 7 11 7 7 12 1 1 1 2 2 3 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 4 4 15 5 5 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 25 8 9 10 9 10 10 11 13 13 12 14 14 2 3 7 3 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 109.4602 108.8668 107.0457 105.8966 109.7796 115.3236 109.5546 126.9548 114.7716 118.2542 120.376 120.648 118.9733 108.9713 107.1732 113.3075 107.2405 109.9376 109.9993 120.9546 121.9451 117.1002 120.7846 120.2102 119.0036 121.5294 119.6634 118.8067 120.9382 120.5352 118.5228 119.3412 119.9595 120.6993 119.0089 120.3674 120.6236 118.8027 120.4043 120.7921 118.8726 120.4254 120.6999 119.49 119.3935 121.1165 119.2822 119.2983 121.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 3 1 2 3 1 2 3 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 4 17 4 17 5 18 5 18 4 15 4 15 5 16 5 46.3901 164.9986 -78.1729 -132.3246 49.3176 110.7974 -67.5603 -13.513 168.1293 21.3929 -158.0071 139.4072 -39.9927 -92.9958 87.6043 -173.5883 64.2151 -53.6591 65.965 -56.2316 -174.1058 -58.4629 179.3405 61.4663 -178.686 1.4475 -0.3788 179.7546 178.9473 -0.7839 0.4372 -179.2941 -179.7445 -0.1961 -0.3346 179.2138 -179.8622 0.8559 0.7295 -178.5524 0.1935 -179.7616 -179.9337 0.1112 -0.2884 179.7474 -179.8421 0.1937 -0.3037 -179.9807 179.4298 -0.2473 -0.4885 -179.9701 178.8075 -0.6741 179.9159 -0.0528 -0.1293 179.902 -179.9721 0.5399 -0.0081 -179.496 -179.862 0.1067 -0.1863 179.7825 -179.6434 -0.1556 -0.1633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 554 A 534 A 534 877 554 93 93 2242.1494516864 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434476479 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.946362 0.000000 2.904655 2.915440 0.000000 7.231223 6.959624 8.732081 0.000000 6.682725 8.571436 6.675114 9.802315 0.000000 4.050322 3.090233 2.964391 6.634830 6.636413 0.000000 2.845463 2.799437 2.791747 6.093569 6.082642 1.419393 0.000000 3.412989 3.240301 4.219931 4.557688 6.762422 2.410715 1.542897 0.000000 3.213232 4.173164 3.175783 6.710864 4.547064 2.377081 1.535583 2.518345 0.000000 1.803953 1.815778 1.805413 7.032140 6.789992 2.411920 1.599649 2.655328 2.561488 0.000000 3.297334 3.270970 4.878982 4.027154 7.634182 3.624145 2.629906 1.395416 3.590825 3.098258 0.000000 4.253966 5.000200 3.299356 7.852575 4.022664 2.704387 2.545390 3.722651 1.396964 3.410065 4.916517 0.000000 4.754254 4.433699 5.253927 4.019135 6.806874 2.811171 2.482467 1.402924 3.054487 3.904134 2.401840 3.993444 0.000000 3.281044 4.980159 4.188188 6.458768 4.021297 3.662177 2.549499 2.924538 1.397740 3.363716 3.636132 2.407668 3.416091 0.000000 4.570055 4.458570 6.267328 2.729130 8.446068 4.736223 3.892171 2.428556 4.727062 4.489861 1.395512 6.035175 2.777618 4.580312 0.000000 5.122681 6.306693 4.362539 8.656668 2.729175 4.080359 3.832264 4.850909 2.425299 4.620015 5.975020 1.392567 4.988144 2.786900 7.004658 0.000000 5.717645 5.374903 6.562392 2.731531 7.699538 4.141014 3.792643 2.436099 4.329670 5.081968 2.790113 5.302399 1.388767 4.406658 2.419772 6.175806 0.000000 4.338362 6.288402 5.069074 7.410424 2.730083 4.774826 3.835216 4.266670 2.426814 4.583003 4.968007 2.789965 4.540073 1.391409 5.790957 2.424654 5.425513 0.000000 5.624467 5.369042 6.978196 1.764731 8.464463 4.928838 4.329726 2.792958 5.012108 5.301853 2.401740 6.181965 2.393174 4.893263 1.387056 7.077741 1.391556 5.980527 0.000000 5.138594 6.840152 5.123885 8.447600 1.765568 4.922185 4.317077 5.052467 2.781497 5.082651 5.978761 2.397339 5.202115 2.395378 6.885034 1.389637 6.216252 1.390470 6.976915 0.000000 2.609962 2.836638 4.582031 4.846025 7.912234 4.013712 2.911097 2.168528 3.891468 2.789678 1.078390 5.224829 3.397597 3.906384 2.116954 6.282527 3.867602 5.228472 3.360309 6.265705 0.000000 4.702301 4.866817 3.067784 8.279673 4.866104 2.355232 2.745221 4.053498 2.153775 3.503625 5.316438 1.080712 4.286002 3.391798 6.468213 2.136958 5.642575 3.870611 6.590447 3.373153 5.620994 0.000000 5.247275 4.885662 5.230422 4.864596 6.382731 2.547356 2.625936 2.155043 2.910522 4.195042 3.386095 3.491196 1.082788 3.496834 3.860338 4.433724 2.133137 4.443276 3.370799 4.827936 4.303995 3.669499 0.000000 3.018574 4.838922 4.623240 5.736939 4.861975 4.056618 2.757996 2.641876 2.159192 3.432946 2.958212 3.395176 3.274194 1.082266 3.779867 3.868897 4.035473 2.132008 4.235935 3.369930 3.188075 4.297177 3.675585 0.000000 4.398820 2.777408 3.455993 6.341149 7.568113 0.966803 1.965638 2.479122 3.221014 2.715471 3.510004 3.668306 2.844553 4.400995 4.510310 5.039624 4.009242 5.600206 4.699878 5.844554 3.917280 3.281648 2.751943 4.620625 0.000000 4.936128 4.910630 6.926136 2.872963 9.232973 5.679410 4.776289 3.405856 5.619669 5.121143 2.151391 6.968794 3.860234 5.364182 1.082621 7.915326 3.402003 6.537578 2.151576 7.713447 2.427519 7.425753 4.942958 4.454956 5.411093 0.000000 6.040317 7.058560 4.883583 9.591006 2.869923 4.701782 4.697693 5.791252 3.406418 5.428228 6.973321 2.153126 5.846644 3.869588 8.009735 1.082705 7.040521 3.405085 8.025841 2.153180 7.285845 2.463947 5.168085 4.951521 5.651557 8.944121 0.000000 6.732744 6.335804 7.396152 2.876832 7.986478 4.783450 4.632038 3.415576 5.017482 6.024873 3.872815 5.813220 2.150096 5.096821 3.402007 6.574273 1.082712 5.951592 2.156683 6.625378 4.950265 6.113627 2.458522 4.834313 4.660133 4.298536 7.352564 0.000000 4.830749 7.029411 5.972599 7.513514 2.872460 5.744613 4.701319 4.907307 3.407882 5.372429 5.392342 3.872594 5.156964 2.152642 6.050047 3.405402 5.840403 1.082644 6.243889 2.154680 5.618254 4.953221 5.180670 2.456555 6.519394 6.683941 4.298965 6.340373 0.000000 C14H9Cl5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3595,1.8824,1.9613;-1.2029,3.2427,-.1338;1.6881,2.9623,-.3852;-5.0778,-2.5311,.159;4.7134,-2.9373,.389;.0298,1.1114,-2.0013;-.0093,.759,-.6269;-1.3283,.0114,-.3407;1.1831,-.1731,-.3671;.1925,2.1245,.1815;-2.2166,.2491,.7089;2.282,-.1714,-1.2296;-1.6174,-1.0328,-1.2319;1.1818,-1.0439,.7262;-3.3669,-.5254,.865;3.3656,-1.0169,-1.0051;-2.7582,-1.8123,-1.0916;2.2603,-1.889,.9689;-3.6254,-1.5478,-.036;3.3432,-1.8629,.0971;-2.0507,1.0333,1.4303;2.2984,.4847,-2.0882;-.9378,-1.2446,-2.0478;.3336,-1.0829,1.3972;-.8186,1.4966,-2.2592;-4.0471,-.3244,1.683;4.212,-1.0129,-1.6802;-2.9633,-2.614,-1.7899;2.2503,-2.5606,1.818; 0.2571131 0.1598574 0.1138557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.02D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.46D-07 NBFU= 530 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 541 541 541 542 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.45139780469 -2915.45139780432 0.000000000370 -2915.45139780 2 2.907356763224e+03 -1.138115369697e+04 3.316246100682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8916 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=10287911698. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 142845 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.52D-14 1.11D-09 XBig12= 2.86D+02 6.14D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.52D-14 1.11D-09 XBig12= 3.78D+01 9.57D-01. 87 vectors produced by pass 2 Test12= 4.52D-14 1.11D-09 XBig12= 4.28D-01 4.47D-02. 87 vectors produced by pass 3 Test12= 4.52D-14 1.11D-09 XBig12= 1.90D-03 4.44D-03. 87 vectors produced by pass 4 Test12= 4.52D-14 1.11D-09 XBig12= 6.64D-06 2.90D-04. 87 vectors produced by pass 5 Test12= 4.52D-14 1.11D-09 XBig12= 1.81D-08 1.53D-05. 52 vectors produced by pass 6 Test12= 4.52D-14 1.11D-09 XBig12= 3.29D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 4.52D-14 1.11D-09 XBig12= 5.72D-14 1.53D-08. 1 vectors produced by pass 8 Test12= 4.52D-14 1.11D-09 XBig12= 1.08D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 578 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.221 -4.141 292.392 -25.963 -10.791 268.020 401.031 -5.079 332.681 -36.282 -16.048 336.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17086.300S 2024-08-22T02:31:08.000 -101.57865 -101.57793 -101.57334 -101.56189 -101.56045 -19.15367 -10.37292 -10.29435 -10.24732 -10.24578 -10.20834 -10.20347 -10.19490 -10.19374 -10.19370 -10.19267 -10.19212 -10.19143 -10.19119 -10.19007 -9.49368 -9.49276 -9.48827 -9.47645 -9.47502 -7.25885 -7.25787 -7.25359 -7.24797 -7.24788 -7.24719 -7.24697 -7.24252 -7.24239 -7.24091 -7.23946 -7.23140 -7.23099 -7.22998 -7.22957 -1.06874 -0.94800 -0.90389 -0.90112 -0.86016 -0.85111 -0.84727 -0.84256 -0.79032 -0.77045 -0.76806 -0.74670 -0.70604 -0.64236 -0.63564 -0.62383 -0.61246 -0.58979 -0.55415 -0.53245 -0.52544 -0.49719 -0.48936 -0.48427 -0.47556 -0.47296 -0.46826 -0.44992 -0.44897 -0.44093 -0.43847 -0.40928 -0.40569 -0.40485 -0.38915 -0.37750 -0.37171 -0.36580 -0.36467 -0.35500 -0.35231 -0.34561 -0.34279 -0.33244 -0.32706 -0.32396 -0.32299 -0.31765 -0.30990 -0.27627 -0.27199 -0.26441 -0.25188 -0.05986 -0.03916 -0.03715 -0.03301 -0.02425 -0.01954 -0.01134 -0.00085 0.00551 0.00755 0.01319 0.01814 0.02432 0.03214 0.03638 0.04347 0.04618 0.05111 0.05467 0.05662 0.06357 0.06525 0.07209 0.07508 0.07756 0.08316 0.09037 0.09351 0.09436 0.09844 0.09920 0.10466 0.10536 0.11179 0.11547 0.11708 0.12190 0.12246 0.12493 0.12659 0.13054 0.13334 0.13648 0.13865 0.14371 0.14922 0.15025 0.15550 0.16051 0.16177 0.16818 0.17007 0.17192 0.17396 0.17688 0.18071 0.18566 0.18807 0.19408 0.19737 0.19881 0.20175 0.20792 0.21142 0.21424 0.21563 0.21835 0.22104 0.22617 0.22702 0.22862 0.23007 0.23537 0.23784 0.24041 0.24213 0.24809 0.24909 0.25200 0.25369 0.25767 0.26190 0.26965 0.27754 0.27933 0.28184 0.28733 0.29281 0.29897 0.30215 0.30447 0.30628 0.31075 0.31655 0.31927 0.32500 0.33040 0.33619 0.34180 0.34642 0.35133 0.35461 0.36796 0.38285 0.38949 0.39822 0.40427 0.42120 0.42645 0.43514 0.44527 0.44643 0.45073 0.45564 0.46006 0.46350 0.46607 0.47207 0.48211 0.48762 0.49075 0.49463 0.49826 0.50196 0.50888 0.51423 0.52151 0.52967 0.53282 0.53807 0.54028 0.55220 0.55971 0.57418 0.58041 0.58357 0.58958 0.59366 0.59582 0.60639 0.60784 0.61539 0.62357 0.63224 0.64850 0.64965 0.66652 0.66819 0.67025 0.67581 0.68385 0.68627 0.69120 0.69576 0.70432 0.70817 0.72132 0.72728 0.72813 0.73270 0.74132 0.74505 0.76079 0.76659 0.77253 0.78657 0.80826 0.81252 0.82085 0.83316 0.83669 0.84214 0.84350 0.84861 0.85021 0.85345 0.85442 0.85715 0.86140 0.86391 0.86630 0.86972 0.87273 0.88192 0.88550 0.88683 0.90233 0.90507 0.91294 0.93200 0.93450 0.93704 0.94030 0.94508 0.95178 0.95310 0.96671 0.96983 0.97669 0.99363 0.99957 1.00811 1.02290 1.02769 1.03356 1.04546 1.05609 1.05945 1.06306 1.07401 1.08860 1.09294 1.10829 1.11097 1.12400 1.13291 1.15770 1.16597 1.17765 1.19164 1.19249 1.20833 1.21471 1.22799 1.23269 1.26610 1.27662 1.28372 1.29471 1.30134 1.31538 1.31846 1.32806 1.33232 1.35374 1.38307 1.40351 1.42777 1.45083 1.46895 1.47934 1.49871 1.51117 1.51969 1.53279 1.54054 1.55375 1.55932 1.57436 1.58039 1.58570 1.59363 1.61151 1.62185 1.62461 1.63257 1.65927 1.67459 1.68222 1.70235 1.70642 1.72090 1.73617 1.74584 1.76758 1.78242 1.78452 1.78960 1.82094 1.83655 1.84628 1.85937 1.86667 1.87587 1.88722 1.90895 1.91561 1.92768 1.92860 1.93827 1.95220 1.96496 1.97507 1.97942 1.98655 1.99202 2.00305 2.01282 2.03755 2.05007 2.07586 2.07782 2.08565 2.09708 2.12271 2.14734 2.19445 2.19916 2.20291 2.24045 2.26195 2.26783 2.28250 2.28770 2.29689 2.30365 2.31532 2.32907 2.33563 2.35478 2.37342 2.37625 2.39312 2.41030 2.41506 2.42387 2.43602 2.43801 2.45196 2.48731 2.53142 2.53562 2.54161 2.55641 2.58954 2.60172 2.62732 2.63964 2.66992 2.67516 2.69003 2.70514 2.71382 2.72979 2.73932 2.75522 2.75642 2.76324 2.76780 2.77658 2.78727 2.80048 2.81062 2.81488 2.83981 2.84863 2.85867 2.86867 2.88502 2.92212 2.93070 2.93440 2.94004 2.95230 2.96975 2.98031 3.02877 3.04894 3.06424 3.09473 3.09992 3.10420 3.14696 3.15673 3.17009 3.18933 3.20947 3.24430 3.31124 3.35985 3.37950 3.40596 3.46420 3.46964 3.50781 3.52062 3.60722 3.62076 3.66841 3.70233 3.80676 3.81229 3.91651 3.94897 4.00127 4.00297 4.14394 4.15402 4.15595 4.16441 4.24338 4.33113 4.83830 4.84246 5.17466 5.44456 5.66799 9.77162 9.77343 9.78748 9.81461 9.92075 23.43237 23.55289 23.58020 23.73983 23.91669 23.93160 23.96183 23.96919 24.04399 24.05489 24.09279 24.09754 24.17167 24.17327 25.82739 25.83102 25.91816 25.96329 26.03228 26.07319 26.09344 26.11471 26.12029 26.21813 26.56951 26.59180 26.62368 26.69788 26.92410 49.95951 215.76292 215.76482 215.78666 215.82015 215.96021 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.369203 -0.221890 -0.012128 0.376987 0.373139 -0.247232 0.328192 -0.049168 0.804448 0.225009 -0.234889 -0.450578 -0.568198 -0.251955 -0.569944 -0.715839 -0.864552 -0.770919 0.719191 0.801817 0.163173 0.174789 0.172583 0.183456 0.280964 0.180123 0.179666 0.182442 0.180515 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C -0.369203 -0.221890 -0.012128 0.376987 0.373139 0.033732 0.328192 -0.049168 0.804448 0.225009 -0.071716 -0.275789 -0.395614 -0.068498 -0.389821 -0.536173 -0.682111 -0.590404 0.719191 0.801817 -0.00000 -6.87029348e-01 8.04489263e-02 -3.07740601e-01 3.63221327e+02 -4.14138462e+00 2.92392236e+02 -2.59632459e+01 -1.07909047e+01 2.68020449e+02 -7.5234 -3.7808 -0.0020 -0.0014 0.0015 6.2751 29.2881 36.3031 53.7264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2150 36.2281 53.7201 65.6697 85.1966 115.2964 142.7313 151.1079 190.6973 198.2718 206.7724 214.3854 275.8830 286.1029 292.7003 303.2202 306.2131 338.2912 365.9810 374.3465 395.6407 401.4982 420.2845 421.2466 448.9663 471.1660 503.7918 541.3153 575.2834 642.2741 642.4949 677.9601 690.6213 730.6068 744.2742 751.8841 759.6858 793.0468 837.7933 839.3058 842.9597 848.9346 924.4816 960.8490 976.7273 990.0743 996.2091 997.7020 1024.4885 1027.1087 1060.3363 1098.5840 1102.4463 1149.8514 1159.3783 1174.5153 1197.3541 1218.2382 1228.0512 1315.5766 1318.6948 1332.3903 1344.3668 1354.6387 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2.2102 2.7270 0.5675 0.5336 0.5944 0.7100 2.0104 1.3130 0.7679 1.1205 0.7972 0.8639 2.7893 2.5818 4.8023 2.2021 2.1648 1.0959 1.1111 2.0044 3.1753 1.0087 1.0238 7.1706 9.8218 1.3990 1.3796 1.7650 3.1159 3.2399 2.9706 2.9249 9.8766 10.4678 8.6023 8.6454 6.5374 6.5485 6.5763 6.5900 6.6351 6.6411 6.6895 6.7480 8.9729 0.0462 0.1339 0.4452 0.0984 0.0643 0.7179 0.4868 0.3701 2.8977 0.1017 0.0567 1.5258 1.3347 2.4054 0.7390 4.7330 4.5218 2.4243 7.7415 99.7600 25.9744 115.1770 25.3124 5.4990 21.2143 60.3019 50.0056 20.8106 34.7867 2.3252 3.6201 85.5785 34.9335 68.9034 23.4277 143.8984 196.1795 97.3927 73.2942 17.5091 87.5093 29.8032 11.7332 8.9992 0.5782 3.7965 0.9866 0.9404 67.8748 84.2806 83.8972 73.3279 76.0131 2.1395 4.7586 60.8387 5.8062 2.5703 1.7909 20.3256 2.0254 7.4057 0.9579 74.8695 16.8010 45.8046 100.5838 83.5746 11.2946 12.2301 32.7933 23.5516 0.5586 1.5536 0.5084 0.6392 0.5134 0.3346 0.4094 0.2572 120.6241 -0.14 0.09 0.03 0.05 0.13 -0.08 0.05 0.03 0.10 0.21 -0.20 0.06 -0.20 -0.20 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2915.4513978 3.923E-9 9.579E-6 0.1931501 0.2116773 -2915.2397205 -2915.2387763 -2915.3065451 -6.3576728,-3.5737186,9.9313914,1.617386,1.98459,-0.0834688 C01 [X(C14H9Cl5O1)] -0.688627 -0.0733067 0.3059486 -0.2083199 0.0056703 0.0870421 -0.015089 -0.2289056 0.0637265 0.0687773 0.1303983 -0.9500225 -0.7690735 -0.3947348 0.1610883 -0.4921388 -0.5967272 0.1041359 0.1376192 0.0743584 -0.2208436 -0.7389793 0.2849471 -0.2425029 0.3243984 -0.3840874 0.1596264 -0.225946 0.113163 -0.2181334 -0.8576938 0.4742406 -0.117146 0.5098172 -0.427733 0.0510928 -0.1222585 0.0495323 -0.1356648 -0.7924266 -0.50789 0.1230577 -0.5359679 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3573,-1.8999,-1.8758;-1.2165,-3.213,.2408;1.6734,-2.9286,.5005;-5.0862,2.5549,-.1986;4.7063,2.951,-.3878;.0081,-1.0418,2.0671;-.0238,-.7197,.6851;-1.3409,.0221,.3759;1.1705,.2058,.411;.1812,-2.1028,-.092;-2.224,-.2382,-.6727;2.265,.2226,1.2789;-1.6338,1.0858,1.2424;1.1753,1.0524,-.7012;-3.373,.5333,-.8516;3.3502,1.0623,1.0413;-2.7734,1.8627,1.0793;2.2554,1.8914,-.9569;-3.6354,1.5754,.0254;3.3339,1.8839,-.0793;-2.0549,-1.0381,-1.3758;2.2767,-.4145,2.1518;-.9582,1.3152,2.0569;.3304,1.077,-1.3771;-.8419,-1.4208,2.3292;-4.0492,.3148,-1.6684;4.1932,1.0728,1.7207;-2.9815,2.6796,1.7587;2.2502,2.5442,-1.8206; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3573,-1.8999,-1.8758;-1.2165,-3.213,.2408;1.6734,-2.9286,.5005;-5.0862,2.5549,-.1986;4.7063,2.951,-.3878;.0081,-1.0418,2.0671;-.0238,-.7197,.6851;-1.3409,.0221,.3759;1.1705,.2058,.411;.1812,-2.1028,-.092;-2.224,-.2382,-.6727;2.265,.2226,1.2789;-1.6338,1.0858,1.2424;1.1753,1.0524,-.7012;-3.373,.5333,-.8516;3.3502,1.0623,1.0413;-2.7734,1.8627,1.0793;2.2554,1.8914,-.9569;-3.6354,1.5754,.0254;3.3339,1.8839,-.0793;-2.0549,-1.0381,-1.3758;2.2767,-.4145,2.1518;-.9582,1.3152,2.0569;.3304,1.077,-1.3771;-.8419,-1.4208,2.3292;-4.0492,.3148,-1.6684;4.1932,1.0728,1.7207;-2.9815,2.6796,1.7587;2.2502,2.5442,-1.8206; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dicofol CONF4 octanol Redundant internal coordinates found in file. (old form). 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 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 554 A 534 A 534 877 554 93 93 2242.1494516864 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434476479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.946362 0.000000 2.904655 2.915440 0.000000 7.231223 6.959624 8.732081 0.000000 6.682725 8.571436 6.675114 9.802315 0.000000 4.050322 3.090233 2.964391 6.634830 6.636413 0.000000 2.845463 2.799437 2.791747 6.093569 6.082642 1.419393 0.000000 3.412989 3.240301 4.219931 4.557688 6.762422 2.410715 1.542897 0.000000 3.213232 4.173164 3.175783 6.710864 4.547064 2.377081 1.535583 2.518345 0.000000 1.803953 1.815778 1.805413 7.032140 6.789992 2.411920 1.599649 2.655328 2.561488 0.000000 3.297334 3.270970 4.878982 4.027154 7.634182 3.624145 2.629906 1.395416 3.590825 3.098258 0.000000 4.253966 5.000200 3.299356 7.852575 4.022664 2.704387 2.545390 3.722651 1.396964 3.410065 4.916517 0.000000 4.754254 4.433699 5.253927 4.019135 6.806874 2.811171 2.482467 1.402924 3.054487 3.904134 2.401840 3.993444 0.000000 3.281044 4.980159 4.188188 6.458768 4.021297 3.662177 2.549499 2.924538 1.397740 3.363716 3.636132 2.407668 3.416091 0.000000 4.570055 4.458570 6.267328 2.729130 8.446068 4.736223 3.892171 2.428556 4.727062 4.489861 1.395512 6.035175 2.777618 4.580312 0.000000 5.122681 6.306693 4.362539 8.656668 2.729175 4.080359 3.832264 4.850909 2.425299 4.620015 5.975020 1.392567 4.988144 2.786900 7.004658 0.000000 5.717645 5.374903 6.562392 2.731531 7.699538 4.141014 3.792643 2.436099 4.329670 5.081968 2.790113 5.302399 1.388767 4.406658 2.419772 6.175806 0.000000 4.338362 6.288402 5.069074 7.410424 2.730083 4.774826 3.835216 4.266670 2.426814 4.583003 4.968007 2.789965 4.540073 1.391409 5.790957 2.424654 5.425513 0.000000 5.624467 5.369042 6.978196 1.764731 8.464463 4.928838 4.329726 2.792958 5.012108 5.301853 2.401740 6.181965 2.393174 4.893263 1.387056 7.077741 1.391556 5.980527 0.000000 5.138594 6.840152 5.123885 8.447600 1.765568 4.922185 4.317077 5.052467 2.781497 5.082651 5.978761 2.397339 5.202115 2.395378 6.885034 1.389637 6.216252 1.390470 6.976915 0.000000 2.609962 2.836638 4.582031 4.846025 7.912234 4.013712 2.911097 2.168528 3.891468 2.789678 1.078390 5.224829 3.397597 3.906384 2.116954 6.282527 3.867602 5.228472 3.360309 6.265705 0.000000 4.702301 4.866817 3.067784 8.279673 4.866104 2.355232 2.745221 4.053498 2.153775 3.503625 5.316438 1.080712 4.286002 3.391798 6.468213 2.136958 5.642575 3.870611 6.590447 3.373153 5.620994 0.000000 5.247275 4.885662 5.230422 4.864596 6.382731 2.547356 2.625936 2.155043 2.910522 4.195042 3.386095 3.491196 1.082788 3.496834 3.860338 4.433724 2.133137 4.443276 3.370799 4.827936 4.303995 3.669499 0.000000 3.018574 4.838922 4.623240 5.736939 4.861975 4.056618 2.757996 2.641876 2.159192 3.432946 2.958212 3.395176 3.274194 1.082266 3.779867 3.868897 4.035473 2.132008 4.235935 3.369930 3.188075 4.297177 3.675585 0.000000 4.398820 2.777408 3.455993 6.341149 7.568113 0.966803 1.965638 2.479122 3.221014 2.715471 3.510004 3.668306 2.844553 4.400995 4.510310 5.039624 4.009242 5.600206 4.699878 5.844554 3.917280 3.281648 2.751943 4.620625 0.000000 4.936128 4.910630 6.926136 2.872963 9.232973 5.679410 4.776289 3.405856 5.619669 5.121143 2.151391 6.968794 3.860234 5.364182 1.082621 7.915326 3.402003 6.537578 2.151576 7.713447 2.427519 7.425753 4.942958 4.454956 5.411093 0.000000 6.040317 7.058560 4.883583 9.591006 2.869923 4.701782 4.697693 5.791252 3.406418 5.428228 6.973321 2.153126 5.846644 3.869588 8.009735 1.082705 7.040521 3.405085 8.025841 2.153180 7.285845 2.463947 5.168085 4.951521 5.651557 8.944121 0.000000 6.732744 6.335804 7.396152 2.876832 7.986478 4.783450 4.632038 3.415576 5.017482 6.024873 3.872815 5.813220 2.150096 5.096821 3.402007 6.574273 1.082712 5.951592 2.156683 6.625378 4.950265 6.113627 2.458522 4.834313 4.660133 4.298536 7.352564 0.000000 4.830749 7.029411 5.972599 7.513514 2.872460 5.744613 4.701319 4.907307 3.407882 5.372429 5.392342 3.872594 5.156964 2.152642 6.050047 3.405402 5.840403 1.082644 6.243889 2.154680 5.618254 4.953221 5.180670 2.456555 6.519394 6.683941 4.298965 6.340373 0.000000 C14H9Cl5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3595,1.8824,1.9613;-1.2029,3.2427,-.1338;1.6881,2.9623,-.3852;-5.0778,-2.5311,.159;4.7134,-2.9373,.389;.0298,1.1114,-2.0013;-.0093,.759,-.6269;-1.3283,.0114,-.3407;1.1831,-.1731,-.3671;.1925,2.1245,.1815;-2.2166,.2491,.7089;2.282,-.1714,-1.2296;-1.6174,-1.0328,-1.2319;1.1818,-1.0439,.7262;-3.3669,-.5254,.865;3.3656,-1.0169,-1.0051;-2.7582,-1.8123,-1.0916;2.2603,-1.889,.9689;-3.6254,-1.5478,-.036;3.3432,-1.8629,.0971;-2.0507,1.0333,1.4303;2.2984,.4847,-2.0882;-.9378,-1.2446,-2.0478;.3336,-1.0829,1.3972;-.8186,1.4966,-2.2592;-4.0471,-.3244,1.683;4.212,-1.0129,-1.6802;-2.9633,-2.614,-1.7899;2.2503,-2.5606,1.818; 0.2571131 0.1598574 0.1138557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.02D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.46D-07 NBFU= 530 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 541 541 541 542 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.45139780462 -2915.45139780 1 2.907356763468e+03 -1.138115369888e+04 3.316246102349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT206.700S 2024-08-22T02:31:35.000 -101.57865 -101.57793 -101.57334 -101.56189 -101.56045 -19.15367 -10.37292 -10.29435 -10.24732 -10.24578 -10.20834 -10.20347 -10.19490 -10.19374 -10.19370 -10.19267 -10.19212 -10.19143 -10.19119 -10.19007 -9.49368 -9.49276 -9.48827 -9.47645 -9.47502 -7.25885 -7.25787 -7.25359 -7.24797 -7.24788 -7.24719 -7.24697 -7.24252 -7.24239 -7.24091 -7.23946 -7.23140 -7.23099 -7.22998 -7.22957 -1.06874 -0.94800 -0.90389 -0.90112 -0.86016 -0.85111 -0.84727 -0.84256 -0.79032 -0.77045 -0.76806 -0.74670 -0.70604 -0.64236 -0.63564 -0.62383 -0.61246 -0.58979 -0.55415 -0.53245 -0.52544 -0.49719 -0.48936 -0.48427 -0.47556 -0.47296 -0.46826 -0.44992 -0.44897 -0.44093 -0.43847 -0.40928 -0.40569 -0.40485 -0.38915 -0.37750 -0.37171 -0.36580 -0.36467 -0.35500 -0.35231 -0.34561 -0.34279 -0.33244 -0.32706 -0.32396 -0.32299 -0.31765 -0.30990 -0.27627 -0.27199 -0.26441 -0.25188 -0.05986 -0.03916 -0.03715 -0.03301 -0.02425 -0.01954 -0.01134 -0.00085 0.00551 0.00755 0.01319 0.01814 0.02432 0.03214 0.03638 0.04347 0.04618 0.05111 0.05467 0.05662 0.06357 0.06525 0.07209 0.07508 0.07756 0.08316 0.09037 0.09351 0.09436 0.09844 0.09920 0.10466 0.10536 0.11179 0.11547 0.11708 0.12190 0.12246 0.12493 0.12659 0.13054 0.13334 0.13648 0.13865 0.14371 0.14922 0.15025 0.15550 0.16051 0.16177 0.16818 0.17007 0.17192 0.17396 0.17688 0.18071 0.18566 0.18807 0.19408 0.19737 0.19881 0.20175 0.20792 0.21142 0.21424 0.21563 0.21835 0.22104 0.22617 0.22702 0.22862 0.23007 0.23537 0.23784 0.24041 0.24213 0.24809 0.24909 0.25200 0.25369 0.25767 0.26190 0.26965 0.27754 0.27933 0.28184 0.28733 0.29281 0.29897 0.30215 0.30447 0.30628 0.31075 0.31655 0.31927 0.32500 0.33040 0.33619 0.34180 0.34642 0.35133 0.35461 0.36796 0.38285 0.38949 0.39822 0.40427 0.42120 0.42645 0.43514 0.44527 0.44643 0.45073 0.45564 0.46006 0.46350 0.46607 0.47207 0.48211 0.48762 0.49075 0.49463 0.49826 0.50196 0.50888 0.51423 0.52151 0.52967 0.53282 0.53807 0.54028 0.55220 0.55971 0.57418 0.58041 0.58357 0.58958 0.59366 0.59582 0.60639 0.60784 0.61539 0.62357 0.63224 0.64850 0.64965 0.66652 0.66819 0.67025 0.67581 0.68385 0.68627 0.69120 0.69576 0.70432 0.70817 0.72132 0.72728 0.72813 0.73270 0.74132 0.74505 0.76079 0.76659 0.77253 0.78657 0.80826 0.81252 0.82085 0.83316 0.83669 0.84214 0.84350 0.84861 0.85021 0.85345 0.85442 0.85715 0.86140 0.86391 0.86630 0.86972 0.87273 0.88192 0.88550 0.88683 0.90233 0.90507 0.91294 0.93200 0.93450 0.93704 0.94030 0.94508 0.95178 0.95310 0.96671 0.96983 0.97669 0.99363 0.99957 1.00811 1.02290 1.02769 1.03356 1.04546 1.05609 1.05945 1.06306 1.07401 1.08860 1.09294 1.10829 1.11097 1.12400 1.13291 1.15770 1.16597 1.17765 1.19164 1.19249 1.20833 1.21471 1.22799 1.23269 1.26610 1.27662 1.28372 1.29471 1.30134 1.31538 1.31846 1.32806 1.33232 1.35374 1.38307 1.40351 1.42777 1.45083 1.46895 1.47934 1.49871 1.51117 1.51969 1.53279 1.54054 1.55375 1.55932 1.57436 1.58039 1.58570 1.59363 1.61151 1.62185 1.62461 1.63257 1.65927 1.67459 1.68222 1.70235 1.70642 1.72090 1.73617 1.74584 1.76758 1.78242 1.78452 1.78960 1.82094 1.83655 1.84628 1.85937 1.86667 1.87587 1.88722 1.90895 1.91561 1.92768 1.92860 1.93827 1.95220 1.96496 1.97507 1.97942 1.98655 1.99202 2.00305 2.01282 2.03755 2.05007 2.07586 2.07782 2.08565 2.09708 2.12271 2.14734 2.19445 2.19916 2.20291 2.24045 2.26195 2.26783 2.28250 2.28770 2.29689 2.30365 2.31532 2.32907 2.33563 2.35478 2.37342 2.37625 2.39312 2.41030 2.41506 2.42387 2.43602 2.43801 2.45196 2.48731 2.53142 2.53562 2.54161 2.55641 2.58954 2.60172 2.62732 2.63964 2.66992 2.67516 2.69003 2.70514 2.71382 2.72979 2.73932 2.75522 2.75642 2.76324 2.76780 2.77658 2.78727 2.80048 2.81062 2.81488 2.83981 2.84863 2.85867 2.86867 2.88502 2.92212 2.93070 2.93440 2.94004 2.95230 2.96975 2.98031 3.02877 3.04894 3.06424 3.09473 3.09992 3.10420 3.14696 3.15673 3.17009 3.18933 3.20947 3.24430 3.31124 3.35985 3.37950 3.40596 3.46420 3.46964 3.50781 3.52062 3.60722 3.62076 3.66841 3.70233 3.80676 3.81229 3.91651 3.94897 4.00127 4.00297 4.14394 4.15402 4.15595 4.16441 4.24338 4.33113 4.83830 4.84246 5.17466 5.44456 5.66799 9.77162 9.77343 9.78748 9.81461 9.92075 23.43237 23.55289 23.58020 23.73983 23.91669 23.93160 23.96183 23.96919 24.04399 24.05489 24.09279 24.09754 24.17167 24.17327 25.82739 25.83102 25.91816 25.96329 26.03228 26.07319 26.09344 26.11471 26.12029 26.21813 26.56951 26.59180 26.62368 26.69788 26.92410 49.95951 215.76292 215.76482 215.78666 215.82015 215.96021 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.369203 -0.221890 -0.012128 0.376987 0.373139 -0.247232 0.328192 -0.049168 0.804448 0.225009 -0.234889 -0.450578 -0.568198 -0.251955 -0.569944 -0.715839 -0.864552 -0.770919 0.719191 0.801817 0.163173 0.174789 0.172583 0.183456 0.280964 0.180123 0.179666 0.182442 0.180515 -0.00000 -1.7463 0.2045 -0.7822 1.9243 -164.6843 -160.9488 -142.8421 -2.1113 -2.8274 -0.5204 -8.5259 -4.7904 13.3163 -2.1113 -2.8274 -0.5204 18.2306 20.3971 1.1140 -13.7185 63.6865 -14.9925 -7.3244 0.3825 -8.4997 -6.9218 -7347.2314 -4011.7512 -958.9190 -4.7793 -137.4171 17.6449 -21.0700 6.5862 -8.3789 -1918.0805 -1259.0877 -793.4871 14.5076 39.5963 -8.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Dicofol CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2915.4513978 RMSD=4.855e-09 Dipole=-0.6886271,-0.0733068,0.3059486 Quadrupole=-6.3576733,-3.5737187,9.9313921,1.6173857,1.9845901,-0.0834688 PG=C01 [X(C14H9Cl5O1)] 0 0.3573494218 -1.899943129 -1.8757935653 0 -1.2165113961 -3.2130207147 0.2407687505 0 1.6733706439 -2.9286073655 0.5005398267 0 -5.0861759122 2.5549079778 -0.1986168429 0 4.7063074702 2.9509583515 -0.38779954 0 0.008067177 -1.0417645641 2.0671289773 0 -0.0237926154 -0.7196679939 0.685132575 0 -1.3408951555 0.0220696517 0.3759443039 0 1.1704923941 0.2058288866 0.4109906009 0 0.1812357709 -2.1027727717 -0.0919522748 0 -2.223999755 -0.2381528088 -0.672672654 0 2.2650221809 0.2225650587 1.2788802263 0 -1.6338251517 1.0858443531 1.2424153632 0 1.1752693533 1.0524344142 -0.7011758844 0 -3.3730401158 0.533299687 -0.8516206011 0 3.3502087144 1.0623191897 1.0413376853 0 -2.7734014419 1.862657587 1.0793213166 0 2.2554270009 1.8914085745 -0.9569138413 0 -3.635414002 1.5754155819 0.0253508474 0 3.333890041 1.8839490876 -0.079264746 0 -2.05494712 -1.03811613 -1.3758114704 0 2.2766536304 -0.4144963437 2.1517804983 0 -0.9582235457 1.3151825452 2.0569064125 0 0.3304155316 1.0770351032 -1.3771317844 0 -0.8418594847 -1.4207836489 2.3291937507 0 -4.0491670297 0.3147742752 -1.6684237694 0 4.1932115428 1.0727774174 1.7206664419 0 -2.9815253188 2.6796059492 1.7586927086 0 2.2501667275 2.5441910151 -1.8206068149 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3573,-1.8999,-1.8758;-1.2165,-3.213,.2408;1.6734,-2.9286,.5005;-5.0862,2.5549,-.1986;4.7063,2.951,-.3878;.0081,-1.0418,2.0671;-.0238,-.7197,.6851;-1.3409,.0221,.3759;1.1705,.2058,.411;.1812,-2.1028,-.092;-2.224,-.2382,-.6727;2.265,.2226,1.2789;-1.6338,1.0858,1.2424;1.1753,1.0524,-.7012;-3.373,.5333,-.8516;3.3502,1.0623,1.0413;-2.7734,1.8627,1.0793;2.2554,1.8914,-.9569;-3.6354,1.5754,.0254;3.3339,1.8839,-.0793;-2.0549,-1.0381,-1.3758;2.2767,-.4145,2.1518;-.9582,1.3152,2.0569;.3304,1.077,-1.3771;-.8419,-1.4208,2.3292;-4.0492,.3148,-1.6684;4.1932,1.0728,1.7207;-2.9815,2.6796,1.7587;2.2502,2.5442,-1.8206; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dicofol CONF4 octanol Redundant internal coordinates found in file. (old form). 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 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 554 A 534 A 534 877 554 93 93 2242.1494516864 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434476479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.946362 0.000000 2.904655 2.915440 0.000000 7.231223 6.959624 8.732081 0.000000 6.682725 8.571436 6.675114 9.802315 0.000000 4.050322 3.090233 2.964391 6.634830 6.636413 0.000000 2.845463 2.799437 2.791747 6.093569 6.082642 1.419393 0.000000 3.412989 3.240301 4.219931 4.557688 6.762422 2.410715 1.542897 0.000000 3.213232 4.173164 3.175783 6.710864 4.547064 2.377081 1.535583 2.518345 0.000000 1.803953 1.815778 1.805413 7.032140 6.789992 2.411920 1.599649 2.655328 2.561488 0.000000 3.297334 3.270970 4.878982 4.027154 7.634182 3.624145 2.629906 1.395416 3.590825 3.098258 0.000000 4.253966 5.000200 3.299356 7.852575 4.022664 2.704387 2.545390 3.722651 1.396964 3.410065 4.916517 0.000000 4.754254 4.433699 5.253927 4.019135 6.806874 2.811171 2.482467 1.402924 3.054487 3.904134 2.401840 3.993444 0.000000 3.281044 4.980159 4.188188 6.458768 4.021297 3.662177 2.549499 2.924538 1.397740 3.363716 3.636132 2.407668 3.416091 0.000000 4.570055 4.458570 6.267328 2.729130 8.446068 4.736223 3.892171 2.428556 4.727062 4.489861 1.395512 6.035175 2.777618 4.580312 0.000000 5.122681 6.306693 4.362539 8.656668 2.729175 4.080359 3.832264 4.850909 2.425299 4.620015 5.975020 1.392567 4.988144 2.786900 7.004658 0.000000 5.717645 5.374903 6.562392 2.731531 7.699538 4.141014 3.792643 2.436099 4.329670 5.081968 2.790113 5.302399 1.388767 4.406658 2.419772 6.175806 0.000000 4.338362 6.288402 5.069074 7.410424 2.730083 4.774826 3.835216 4.266670 2.426814 4.583003 4.968007 2.789965 4.540073 1.391409 5.790957 2.424654 5.425513 0.000000 5.624467 5.369042 6.978196 1.764731 8.464463 4.928838 4.329726 2.792958 5.012108 5.301853 2.401740 6.181965 2.393174 4.893263 1.387056 7.077741 1.391556 5.980527 0.000000 5.138594 6.840152 5.123885 8.447600 1.765568 4.922185 4.317077 5.052467 2.781497 5.082651 5.978761 2.397339 5.202115 2.395378 6.885034 1.389637 6.216252 1.390470 6.976915 0.000000 2.609962 2.836638 4.582031 4.846025 7.912234 4.013712 2.911097 2.168528 3.891468 2.789678 1.078390 5.224829 3.397597 3.906384 2.116954 6.282527 3.867602 5.228472 3.360309 6.265705 0.000000 4.702301 4.866817 3.067784 8.279673 4.866104 2.355232 2.745221 4.053498 2.153775 3.503625 5.316438 1.080712 4.286002 3.391798 6.468213 2.136958 5.642575 3.870611 6.590447 3.373153 5.620994 0.000000 5.247275 4.885662 5.230422 4.864596 6.382731 2.547356 2.625936 2.155043 2.910522 4.195042 3.386095 3.491196 1.082788 3.496834 3.860338 4.433724 2.133137 4.443276 3.370799 4.827936 4.303995 3.669499 0.000000 3.018574 4.838922 4.623240 5.736939 4.861975 4.056618 2.757996 2.641876 2.159192 3.432946 2.958212 3.395176 3.274194 1.082266 3.779867 3.868897 4.035473 2.132008 4.235935 3.369930 3.188075 4.297177 3.675585 0.000000 4.398820 2.777408 3.455993 6.341149 7.568113 0.966803 1.965638 2.479122 3.221014 2.715471 3.510004 3.668306 2.844553 4.400995 4.510310 5.039624 4.009242 5.600206 4.699878 5.844554 3.917280 3.281648 2.751943 4.620625 0.000000 4.936128 4.910630 6.926136 2.872963 9.232973 5.679410 4.776289 3.405856 5.619669 5.121143 2.151391 6.968794 3.860234 5.364182 1.082621 7.915326 3.402003 6.537578 2.151576 7.713447 2.427519 7.425753 4.942958 4.454956 5.411093 0.000000 6.040317 7.058560 4.883583 9.591006 2.869923 4.701782 4.697693 5.791252 3.406418 5.428228 6.973321 2.153126 5.846644 3.869588 8.009735 1.082705 7.040521 3.405085 8.025841 2.153180 7.285845 2.463947 5.168085 4.951521 5.651557 8.944121 0.000000 6.732744 6.335804 7.396152 2.876832 7.986478 4.783450 4.632038 3.415576 5.017482 6.024873 3.872815 5.813220 2.150096 5.096821 3.402007 6.574273 1.082712 5.951592 2.156683 6.625378 4.950265 6.113627 2.458522 4.834313 4.660133 4.298536 7.352564 0.000000 4.830749 7.029411 5.972599 7.513514 2.872460 5.744613 4.701319 4.907307 3.407882 5.372429 5.392342 3.872594 5.156964 2.152642 6.050047 3.405402 5.840403 1.082644 6.243889 2.154680 5.618254 4.953221 5.180670 2.456555 6.519394 6.683941 4.298965 6.340373 0.000000 C14H9Cl5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3595,1.8824,1.9613;-1.2029,3.2427,-.1338;1.6881,2.9623,-.3852;-5.0778,-2.5311,.159;4.7134,-2.9373,.389;.0298,1.1114,-2.0013;-.0093,.759,-.6269;-1.3283,.0114,-.3407;1.1831,-.1731,-.3671;.1925,2.1245,.1815;-2.2166,.2491,.7089;2.282,-.1714,-1.2296;-1.6174,-1.0328,-1.2319;1.1818,-1.0439,.7262;-3.3669,-.5254,.865;3.3656,-1.0169,-1.0051;-2.7582,-1.8123,-1.0916;2.2603,-1.889,.9689;-3.6254,-1.5478,-.036;3.3432,-1.8629,.0971;-2.0507,1.0333,1.4303;2.2984,.4847,-2.0882;-.9378,-1.2446,-2.0478;.3336,-1.0829,1.3972;-.8186,1.4966,-2.2592;-4.0471,-.3244,1.683;4.212,-1.0129,-1.6802;-2.9633,-2.614,-1.7899;2.2503,-2.5606,1.818; 0.2571131 0.1598574 0.1138557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 534 RedAO= T EigKep= 1.02D-06 NBF= 534 NBsUse= 530 1.00D-06 EigRej= 9.46D-07 NBFU= 530 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 541 541 541 542 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.45139780462 -2915.45139780 1 2.907356763468e+03 -1.138115369888e+04 3.316246102349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323996755 LenY= 11323689285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6098 268.96 0.0648 0.000 93 94 0.69905 -2915.28199099 2 Singlet-A 4.9398 250.99 0.0229 0.000 91 94 -0.24519 92 94 0.56182 93 95 0.14481 93 96 -0.15669 93 97 -0.17142 93 98 0.10608 3 Singlet-A 4.9894 248.49 0.0286 0.000 91 94 0.40937 92 94 0.40157 93 95 -0.15562 93 97 0.27810 4 Singlet-A 5.0663 244.72 0.0170 0.000 90 94 -0.26513 90 95 0.25405 91 94 -0.21610 91 96 -0.13984 92 96 -0.16156 92 97 -0.19612 93 95 -0.19284 93 96 0.30416 93 98 0.26431 5 Singlet-A 5.2246 237.31 0.0771 0.000 90 94 -0.38902 91 94 0.28915 93 95 0.47457 6 Singlet-A 5.2651 235.48 0.0494 0.000 90 94 0.35355 90 95 0.13215 91 94 -0.20680 91 95 -0.10314 93 95 0.38702 93 96 0.17711 93 97 0.31246 7 Singlet-A 5.3175 233.16 0.0684 0.000 92 97 0.19984 93 96 0.53403 93 97 -0.31522 93 98 -0.15861 8 Singlet-A 5.3601 231.31 0.0140 0.000 90 94 0.37501 90 95 0.15827 91 94 0.27758 91 95 0.11451 91 96 -0.28394 92 97 -0.16309 93 97 -0.19610 93 98 0.27040 9 Singlet-A 5.5464 223.54 0.1150 0.000 92 95 -0.26041 92 96 0.53722 93 96 0.11592 93 97 0.20638 93 98 0.17471 93 99 0.12585 10 Singlet-A 5.5938 221.65 0.1299 0.000 90 96 0.11026 91 96 -0.13239 92 95 0.56796 92 96 0.24607 92 97 -0.17258 93 98 -0.11857 PT8809.600S 2024-08-22T02:50:01.000 -101.57865 -101.57793 -101.57334 -101.56189 -101.56045 -19.15367 -10.37292 -10.29435 -10.24732 -10.24578 -10.20834 -10.20347 -10.19490 -10.19374 -10.19370 -10.19267 -10.19212 -10.19143 -10.19119 -10.19007 -9.49368 -9.49276 -9.48827 -9.47645 -9.47502 -7.25885 -7.25787 -7.25359 -7.24797 -7.24788 -7.24719 -7.24697 -7.24252 -7.24239 -7.24091 -7.23946 -7.23140 -7.23099 -7.22998 -7.22957 -1.06874 -0.94800 -0.90389 -0.90112 -0.86016 -0.85111 -0.84727 -0.84256 -0.79032 -0.77045 -0.76806 -0.74670 -0.70604 -0.64236 -0.63564 -0.62383 -0.61246 -0.58979 -0.55415 -0.53245 -0.52544 -0.49719 -0.48936 -0.48427 -0.47556 -0.47296 -0.46826 -0.44992 -0.44897 -0.44093 -0.43847 -0.40928 -0.40569 -0.40485 -0.38915 -0.37750 -0.37171 -0.36580 -0.36467 -0.35500 -0.35231 -0.34561 -0.34279 -0.33244 -0.32706 -0.32396 -0.32299 -0.31765 -0.30990 -0.27627 -0.27199 -0.26441 -0.25188 -0.05986 -0.03916 -0.03715 -0.03301 -0.02425 -0.01954 -0.01134 -0.00085 0.00551 0.00755 0.01319 0.01814 0.02432 0.03214 0.03638 0.04347 0.04618 0.05111 0.05467 0.05662 0.06357 0.06525 0.07209 0.07508 0.07756 0.08316 0.09037 0.09351 0.09436 0.09844 0.09920 0.10466 0.10536 0.11179 0.11547 0.11708 0.12190 0.12246 0.12493 0.12659 0.13054 0.13334 0.13648 0.13865 0.14371 0.14922 0.15025 0.15550 0.16051 0.16177 0.16818 0.17007 0.17192 0.17396 0.17688 0.18071 0.18566 0.18807 0.19408 0.19737 0.19881 0.20175 0.20792 0.21142 0.21424 0.21563 0.21835 0.22104 0.22617 0.22702 0.22862 0.23007 0.23537 0.23784 0.24041 0.24213 0.24809 0.24909 0.25200 0.25369 0.25767 0.26190 0.26965 0.27754 0.27933 0.28184 0.28733 0.29281 0.29897 0.30215 0.30447 0.30628 0.31075 0.31655 0.31927 0.32500 0.33040 0.33619 0.34180 0.34642 0.35133 0.35461 0.36796 0.38285 0.38949 0.39822 0.40427 0.42120 0.42645 0.43514 0.44527 0.44643 0.45073 0.45564 0.46006 0.46350 0.46607 0.47207 0.48211 0.48762 0.49075 0.49463 0.49826 0.50196 0.50888 0.51423 0.52151 0.52967 0.53282 0.53807 0.54028 0.55220 0.55971 0.57418 0.58041 0.58357 0.58958 0.59366 0.59582 0.60639 0.60784 0.61539 0.62357 0.63224 0.64850 0.64965 0.66652 0.66819 0.67025 0.67581 0.68385 0.68627 0.69120 0.69576 0.70432 0.70817 0.72132 0.72728 0.72813 0.73270 0.74132 0.74505 0.76079 0.76659 0.77253 0.78657 0.80826 0.81252 0.82085 0.83316 0.83669 0.84214 0.84350 0.84861 0.85021 0.85345 0.85442 0.85715 0.86140 0.86391 0.86630 0.86972 0.87273 0.88192 0.88550 0.88683 0.90233 0.90507 0.91294 0.93200 0.93450 0.93704 0.94030 0.94508 0.95178 0.95310 0.96671 0.96983 0.97669 0.99363 0.99957 1.00811 1.02290 1.02769 1.03356 1.04546 1.05609 1.05945 1.06306 1.07401 1.08860 1.09294 1.10829 1.11097 1.12400 1.13291 1.15770 1.16597 1.17765 1.19164 1.19249 1.20833 1.21471 1.22799 1.23269 1.26610 1.27662 1.28372 1.29471 1.30134 1.31538 1.31846 1.32806 1.33232 1.35374 1.38307 1.40351 1.42777 1.45083 1.46895 1.47934 1.49871 1.51117 1.51969 1.53279 1.54054 1.55375 1.55932 1.57436 1.58039 1.58570 1.59363 1.61151 1.62185 1.62461 1.63257 1.65927 1.67459 1.68222 1.70235 1.70642 1.72090 1.73617 1.74584 1.76758 1.78242 1.78452 1.78960 1.82094 1.83655 1.84628 1.85937 1.86667 1.87587 1.88722 1.90895 1.91561 1.92768 1.92860 1.93827 1.95220 1.96496 1.97507 1.97942 1.98655 1.99202 2.00305 2.01282 2.03755 2.05007 2.07586 2.07782 2.08565 2.09708 2.12271 2.14734 2.19445 2.19916 2.20291 2.24045 2.26195 2.26783 2.28250 2.28770 2.29689 2.30365 2.31532 2.32907 2.33563 2.35478 2.37342 2.37625 2.39312 2.41030 2.41506 2.42387 2.43602 2.43801 2.45196 2.48731 2.53142 2.53562 2.54161 2.55641 2.58954 2.60172 2.62732 2.63964 2.66992 2.67516 2.69003 2.70514 2.71382 2.72979 2.73932 2.75522 2.75642 2.76324 2.76780 2.77658 2.78727 2.80048 2.81062 2.81488 2.83981 2.84863 2.85867 2.86867 2.88502 2.92212 2.93070 2.93440 2.94004 2.95230 2.96975 2.98031 3.02877 3.04894 3.06424 3.09473 3.09992 3.10420 3.14696 3.15673 3.17009 3.18933 3.20947 3.24430 3.31124 3.35985 3.37950 3.40596 3.46420 3.46964 3.50781 3.52062 3.60722 3.62076 3.66841 3.70233 3.80676 3.81229 3.91651 3.94897 4.00127 4.00297 4.14394 4.15402 4.15595 4.16441 4.24338 4.33113 4.83830 4.84246 5.17466 5.44456 5.66799 9.77162 9.77343 9.78748 9.81461 9.92075 23.43237 23.55289 23.58020 23.73983 23.91669 23.93160 23.96183 23.96919 24.04399 24.05489 24.09279 24.09754 24.17167 24.17327 25.82739 25.83102 25.91816 25.96329 26.03228 26.07319 26.09344 26.11471 26.12029 26.21813 26.56951 26.59180 26.62368 26.69788 26.92410 49.95951 215.76292 215.76482 215.78666 215.82015 215.96021 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.369203 -0.221890 -0.012128 0.376987 0.373139 -0.247232 0.328192 -0.049168 0.804448 0.225009 -0.234889 -0.450578 -0.568198 -0.251955 -0.569944 -0.715839 -0.864552 -0.770919 0.719191 0.801817 0.163173 0.174789 0.172583 0.183456 0.280964 0.180123 0.179666 0.182442 0.180515 -0.00000 -1.7463 0.2045 -0.7822 1.9243 -164.6843 -160.9488 -142.8421 -2.1113 -2.8274 -0.5204 -8.5259 -4.7904 13.3163 -2.1113 -2.8274 -0.5204 18.2306 20.3971 1.1140 -13.7185 63.6865 -14.9925 -7.3244 0.3825 -8.4997 -6.9218 -7347.2314 -4011.7512 -958.9190 -4.7793 -137.4171 17.6449 -21.0700 6.5862 -8.3789 -1918.0805 -1259.0877 -793.4871 14.5076 39.5963 -8.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Dicofol CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2915.4513978 RMSD=8.804e-09 PG=C01 [X(C14H9Cl5O1)] 0 0.3573494218 -1.899943129 -1.8757935653 0 -1.2165113961 -3.2130207147 0.2407687505 0 1.6733706439 -2.9286073655 0.5005398267 0 -5.0861759122 2.5549079778 -0.1986168429 0 4.7063074702 2.9509583515 -0.38779954 0 0.008067177 -1.0417645641 2.0671289773 0 -0.0237926154 -0.7196679939 0.685132575 0 -1.3408951555 0.0220696517 0.3759443039 0 1.1704923941 0.2058288866 0.4109906009 0 0.1812357709 -2.1027727717 -0.0919522748 0 -2.223999755 -0.2381528088 -0.672672654 0 2.2650221809 0.2225650587 1.2788802263 0 -1.6338251517 1.0858443531 1.2424153632 0 1.1752693533 1.0524344142 -0.7011758844 0 -3.3730401158 0.533299687 -0.8516206011 0 3.3502087144 1.0623191897 1.0413376853 0 -2.7734014419 1.862657587 1.0793213166 0 2.2554270009 1.8914085745 -0.9569138413 0 -3.635414002 1.5754155819 0.0253508474 0 3.333890041 1.8839490876 -0.079264746 0 -2.05494712 -1.03811613 -1.3758114704 0 2.2766536304 -0.4144963437 2.1517804983 0 -0.9582235457 1.3151825452 2.0569064125 0 0.3304155316 1.0770351032 -1.3771317844 0 -0.8418594847 -1.4207836489 2.3291937507 0 -4.0491670297 0.3147742752 -1.6684237694 0 4.1932115428 1.0727774174 1.7206664419 0 -2.9815253188 2.6796059492 1.7586927086 0 2.2501667275 2.5441910151 -1.8206068149 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C14H9Cl5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3573,-1.8999,-1.8758;-1.2165,-3.213,.2408;1.6734,-2.9286,.5005;-5.0862,2.5549,-.1986;4.7063,2.951,-.3878;.0081,-1.0418,2.0671;-.0238,-.7197,.6851;-1.3409,.0221,.3759;1.1705,.2058,.411;.1812,-2.1028,-.092;-2.224,-.2382,-.6727;2.265,.2226,1.2789;-1.6338,1.0858,1.2424;1.1753,1.0524,-.7012;-3.373,.5333,-.8516;3.3502,1.0623,1.0413;-2.7734,1.8627,1.0793;2.2554,1.8914,-.9569;-3.6354,1.5754,.0254;3.3339,1.8839,-.0793;-2.0549,-1.0381,-1.3758;2.2767,-.4145,2.1518;-.9582,1.3152,2.0569;.3304,1.077,-1.3771;-.8419,-1.4208,2.3292;-4.0492,.3148,-1.6684;4.1932,1.0728,1.7207;-2.9815,2.6796,1.7587;2.2502,2.5442,-1.8206; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dicofol CONF4 octanol Redundant internal coordinates found in file. (old form). 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 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1021 A 901 A 901 1344 1021 93 93 2242.1494516864 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434476479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.946362 0.000000 2.904655 2.915440 0.000000 7.231223 6.959624 8.732081 0.000000 6.682725 8.571436 6.675114 9.802315 0.000000 4.050322 3.090233 2.964391 6.634830 6.636413 0.000000 2.845463 2.799437 2.791747 6.093569 6.082642 1.419393 0.000000 3.412989 3.240301 4.219931 4.557688 6.762422 2.410715 1.542897 0.000000 3.213232 4.173164 3.175783 6.710864 4.547064 2.377081 1.535583 2.518345 0.000000 1.803953 1.815778 1.805413 7.032140 6.789992 2.411920 1.599649 2.655328 2.561488 0.000000 3.297334 3.270970 4.878982 4.027154 7.634182 3.624145 2.629906 1.395416 3.590825 3.098258 0.000000 4.253966 5.000200 3.299356 7.852575 4.022664 2.704387 2.545390 3.722651 1.396964 3.410065 4.916517 0.000000 4.754254 4.433699 5.253927 4.019135 6.806874 2.811171 2.482467 1.402924 3.054487 3.904134 2.401840 3.993444 0.000000 3.281044 4.980159 4.188188 6.458768 4.021297 3.662177 2.549499 2.924538 1.397740 3.363716 3.636132 2.407668 3.416091 0.000000 4.570055 4.458570 6.267328 2.729130 8.446068 4.736223 3.892171 2.428556 4.727062 4.489861 1.395512 6.035175 2.777618 4.580312 0.000000 5.122681 6.306693 4.362539 8.656668 2.729175 4.080359 3.832264 4.850909 2.425299 4.620015 5.975020 1.392567 4.988144 2.786900 7.004658 0.000000 5.717645 5.374903 6.562392 2.731531 7.699538 4.141014 3.792643 2.436099 4.329670 5.081968 2.790113 5.302399 1.388767 4.406658 2.419772 6.175806 0.000000 4.338362 6.288402 5.069074 7.410424 2.730083 4.774826 3.835216 4.266670 2.426814 4.583003 4.968007 2.789965 4.540073 1.391409 5.790957 2.424654 5.425513 0.000000 5.624467 5.369042 6.978196 1.764731 8.464463 4.928838 4.329726 2.792958 5.012108 5.301853 2.401740 6.181965 2.393174 4.893263 1.387056 7.077741 1.391556 5.980527 0.000000 5.138594 6.840152 5.123885 8.447600 1.765568 4.922185 4.317077 5.052467 2.781497 5.082651 5.978761 2.397339 5.202115 2.395378 6.885034 1.389637 6.216252 1.390470 6.976915 0.000000 2.609962 2.836638 4.582031 4.846025 7.912234 4.013712 2.911097 2.168528 3.891468 2.789678 1.078390 5.224829 3.397597 3.906384 2.116954 6.282527 3.867602 5.228472 3.360309 6.265705 0.000000 4.702301 4.866817 3.067784 8.279673 4.866104 2.355232 2.745221 4.053498 2.153775 3.503625 5.316438 1.080712 4.286002 3.391798 6.468213 2.136958 5.642575 3.870611 6.590447 3.373153 5.620994 0.000000 5.247275 4.885662 5.230422 4.864596 6.382731 2.547356 2.625936 2.155043 2.910522 4.195042 3.386095 3.491196 1.082788 3.496834 3.860338 4.433724 2.133137 4.443276 3.370799 4.827936 4.303995 3.669499 0.000000 3.018574 4.838922 4.623240 5.736939 4.861975 4.056618 2.757996 2.641876 2.159192 3.432946 2.958212 3.395176 3.274194 1.082266 3.779867 3.868897 4.035473 2.132008 4.235935 3.369930 3.188075 4.297177 3.675585 0.000000 4.398820 2.777408 3.455993 6.341149 7.568113 0.966803 1.965638 2.479122 3.221014 2.715471 3.510004 3.668306 2.844553 4.400995 4.510310 5.039624 4.009242 5.600206 4.699878 5.844554 3.917280 3.281648 2.751943 4.620625 0.000000 4.936128 4.910630 6.926136 2.872963 9.232973 5.679410 4.776289 3.405856 5.619669 5.121143 2.151391 6.968794 3.860234 5.364182 1.082621 7.915326 3.402003 6.537578 2.151576 7.713447 2.427519 7.425753 4.942958 4.454956 5.411093 0.000000 6.040317 7.058560 4.883583 9.591006 2.869923 4.701782 4.697693 5.791252 3.406418 5.428228 6.973321 2.153126 5.846644 3.869588 8.009735 1.082705 7.040521 3.405085 8.025841 2.153180 7.285845 2.463947 5.168085 4.951521 5.651557 8.944121 0.000000 6.732744 6.335804 7.396152 2.876832 7.986478 4.783450 4.632038 3.415576 5.017482 6.024873 3.872815 5.813220 2.150096 5.096821 3.402007 6.574273 1.082712 5.951592 2.156683 6.625378 4.950265 6.113627 2.458522 4.834313 4.660133 4.298536 7.352564 0.000000 4.830749 7.029411 5.972599 7.513514 2.872460 5.744613 4.701319 4.907307 3.407882 5.372429 5.392342 3.872594 5.156964 2.152642 6.050047 3.405402 5.840403 1.082644 6.243889 2.154680 5.618254 4.953221 5.180670 2.456555 6.519394 6.683941 4.298965 6.340373 0.000000 C14H9Cl5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.4141999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0Cl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3595,1.8824,1.9613;-1.2029,3.2427,-.1338;1.6881,2.9623,-.3852;-5.0778,-2.5311,.159;4.7134,-2.9373,.389;.0298,1.1114,-2.0013;-.0093,.759,-.6269;-1.3283,.0114,-.3407;1.1831,-.1731,-.3671;.1925,2.1245,.1815;-2.2166,.2491,.7089;2.282,-.1714,-1.2296;-1.6174,-1.0328,-1.2319;1.1818,-1.0439,.7262;-3.3669,-.5254,.865;3.3656,-1.0169,-1.0051;-2.7582,-1.8123,-1.0916;2.2603,-1.889,.9689;-3.6254,-1.5478,-.036;3.3432,-1.8629,.0971;-2.0507,1.0333,1.4303;2.2984,.4847,-2.0882;-.9378,-1.2446,-2.0478;.3336,-1.0829,1.3972;-.8186,1.4966,-2.2592;-4.0471,-.3244,1.683;4.212,-1.0129,-1.6802;-2.9633,-2.614,-1.7899;2.2503,-2.5606,1.818; 0.2571131 0.1598574 0.1138557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 901 RedAO= T EigKep= 1.02D-06 NBF= 901 NBsUse= 895 1.00D-06 EigRej= 8.52D-07 NBFU= 895 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1000 999 999 999 1000 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2915.45438550386 -2915.51604019016 -0.061654686294 -2915.51453387714 0.001506313021 -2915.51688337221 -0.002349495076 -2915.51691729726 -0.000033925043 -2915.51692409094 -0.000006793689 -2915.51692603633 -0.000001945382 -2915.51692609323 -0.000000056904 -2915.51692610103 -0.000000007796 -2915.51692610174 -0.000000000712 -2915.51692610196 -0.000000000223 -2915.51692610195 0.000000000017 -2915.51692610 12 2.907094914995e+03 -1.138142064545e+04 3.316709369094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322518731 LenY= 11321475269 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT9803.700S 2024-08-22T03:10:30.000 -101.57553 -101.57494 -101.57071 -101.55971 -101.55842 -19.15248 -10.36954 -10.29089 -10.24494 -10.24364 -10.20605 -10.20145 -10.19262 -10.19165 -10.19156 -10.19060 -10.19022 -10.18957 -10.18937 -10.18831 -9.49076 -9.48994 -9.48578 -9.47444 -9.47314 -7.25513 -7.25425 -7.25028 -7.24547 -7.24539 -7.24476 -7.24458 -7.24045 -7.24035 -7.23818 -7.23687 -7.22977 -7.22937 -7.22848 -7.22808 -1.06470 -0.94252 -0.90078 -0.89814 -0.85719 -0.84795 -0.84381 -0.83937 -0.78753 -0.76815 -0.76608 -0.74430 -0.70315 -0.63975 -0.63350 -0.62132 -0.61032 -0.58740 -0.55148 -0.52991 -0.52217 -0.49478 -0.48642 -0.48107 -0.47318 -0.47071 -0.46626 -0.44764 -0.44661 -0.43900 -0.43649 -0.40823 -0.40442 -0.40366 -0.38701 -0.37567 -0.37002 -0.36460 -0.36319 -0.35321 -0.35155 -0.34436 -0.34166 -0.33091 -0.32594 -0.32285 -0.32201 -0.31635 -0.30840 -0.27553 -0.27142 -0.26340 -0.25088 -0.06029 -0.03934 -0.03730 -0.03346 -0.02462 -0.01983 -0.01200 -0.00268 0.00365 0.00636 0.01137 0.01752 0.02295 0.03065 0.03522 0.04151 0.04412 0.05007 0.05299 0.05560 0.06202 0.06389 0.06998 0.07314 0.07526 0.08123 0.08754 0.08950 0.09251 0.09682 0.09774 0.10154 0.10367 0.11003 0.11368 0.11509 0.11939 0.11992 0.12180 0.12442 0.12756 0.12929 0.13254 0.13526 0.13871 0.14478 0.14580 0.15139 0.15558 0.15653 0.16281 0.16603 0.16695 0.16840 0.17109 0.17572 0.17983 0.18302 0.18594 0.19203 0.19277 0.19354 0.20015 0.20167 0.20380 0.20729 0.20979 0.21484 0.21763 0.21853 0.21879 0.22053 0.22529 0.22804 0.22828 0.23402 0.23704 0.23963 0.24241 0.24574 0.24978 0.25437 0.25865 0.25928 0.26849 0.27033 0.27091 0.27603 0.27911 0.28320 0.28386 0.28526 0.29085 0.29302 0.29615 0.29963 0.30057 0.30308 0.30988 0.31129 0.31374 0.31726 0.32128 0.32267 0.33252 0.33859 0.34092 0.34471 0.34789 0.35296 0.35537 0.36117 0.36348 0.37063 0.37524 0.37725 0.38036 0.38439 0.38700 0.38947 0.39739 0.39984 0.40269 0.40600 0.40911 0.41262 0.41711 0.41932 0.42053 0.42510 0.43174 0.43577 0.43930 0.44010 0.44330 0.44772 0.45415 0.45662 0.46083 0.46474 0.46783 0.47304 0.47773 0.47954 0.48505 0.49319 0.49753 0.50024 0.50550 0.51214 0.51478 0.52969 0.53437 0.54089 0.54466 0.54864 0.55422 0.56309 0.56446 0.56783 0.56939 0.57134 0.57321 0.57502 0.57984 0.58236 0.58658 0.58743 0.59204 0.59524 0.59758 0.60255 0.60539 0.60718 0.61049 0.61611 0.62401 0.62538 0.63112 0.63404 0.63728 0.64194 0.64579 0.65278 0.65591 0.65828 0.66734 0.66882 0.67744 0.68313 0.68858 0.69795 0.70524 0.70698 0.71035 0.71990 0.73117 0.73386 0.74211 0.74701 0.75537 0.75743 0.76284 0.76718 0.76948 0.77609 0.78631 0.79095 0.79497 0.79916 0.80591 0.81301 0.81990 0.82863 0.83539 0.84093 0.85050 0.85289 0.85986 0.86296 0.87152 0.87841 0.89254 0.89571 0.90474 0.90850 0.91240 0.91874 0.93263 0.93886 0.95614 0.96153 0.96908 0.98610 0.99407 1.00062 1.00788 1.01716 1.02228 1.02909 1.03717 1.04555 1.05716 1.06881 1.08060 1.08677 1.09015 1.09471 1.10388 1.10752 1.10940 1.11385 1.11915 1.12159 1.13274 1.13739 1.14453 1.14774 1.14915 1.15611 1.16198 1.16315 1.16427 1.16985 1.17463 1.17641 1.17951 1.18124 1.18461 1.18709 1.18782 1.19729 1.19873 1.20297 1.20868 1.21480 1.21796 1.22062 1.22509 1.23310 1.23984 1.24047 1.24389 1.24644 1.25705 1.25889 1.26435 1.27181 1.27679 1.27712 1.28195 1.28373 1.28775 1.29110 1.29362 1.30210 1.30665 1.31472 1.31652 1.31887 1.32762 1.32824 1.33425 1.33866 1.34494 1.34985 1.35441 1.35668 1.36563 1.36900 1.37505 1.38367 1.39387 1.39590 1.39723 1.40193 1.40475 1.41222 1.41965 1.42414 1.43150 1.43493 1.44758 1.45362 1.46010 1.46444 1.46685 1.48170 1.49445 1.50619 1.51117 1.52469 1.52798 1.53220 1.54637 1.56179 1.56577 1.56877 1.58472 1.59587 1.59781 1.60272 1.61474 1.62069 1.63646 1.63814 1.64575 1.65531 1.66836 1.66974 1.67456 1.67651 1.68295 1.69585 1.70412 1.71591 1.72778 1.73241 1.74457 1.76052 1.77635 1.78273 1.79221 1.80260 1.82695 1.83146 1.84414 1.85073 1.85980 1.86658 1.87294 1.88660 1.90338 1.90784 1.91912 1.92486 1.94300 1.96625 1.96770 1.97505 1.98429 1.99193 1.99817 2.00542 2.01801 2.01863 2.02680 2.03499 2.04038 2.05122 2.06446 2.08010 2.08922 2.09125 2.09502 2.10102 2.10583 2.11487 2.11571 2.12085 2.12708 2.13224 2.13802 2.14614 2.16233 2.17593 2.18236 2.18734 2.19033 2.19156 2.20591 2.21598 2.22284 2.23404 2.24175 2.24738 2.25734 2.27268 2.27608 2.27959 2.28057 2.28249 2.30882 2.31818 2.32479 2.34726 2.35780 2.36031 2.36458 2.37598 2.37653 2.38582 2.39466 2.40065 2.41986 2.42201 2.42754 2.44036 2.45475 2.46303 2.47231 2.48316 2.50333 2.50619 2.51667 2.53233 2.54096 2.54986 2.55910 2.57518 2.58080 2.60394 2.61058 2.61798 2.62565 2.63522 2.64279 2.65969 2.68636 2.68938 2.70352 2.71906 2.73843 2.75912 2.76869 2.77940 2.78531 2.80661 2.81786 2.82467 2.83192 2.83445 2.83552 2.84454 2.84956 2.85529 2.87520 2.88191 2.89017 2.89542 2.90163 2.90878 2.90922 2.91213 2.91815 2.93594 2.93793 2.95141 2.95862 2.96526 2.97348 2.97642 2.99295 3.00322 3.02461 3.03805 3.05314 3.05769 3.07636 3.08204 3.09915 3.11494 3.12153 3.14689 3.15225 3.16335 3.16903 3.17862 3.19418 3.19921 3.20598 3.21553 3.22646 3.24395 3.24968 3.26389 3.27469 3.27924 3.28596 3.29642 3.29856 3.30400 3.31440 3.32366 3.34450 3.35662 3.36025 3.38572 3.39004 3.39360 3.40235 3.41157 3.42062 3.42591 3.43392 3.43957 3.45645 3.45683 3.46943 3.48499 3.50372 3.51340 3.52325 3.54475 3.55330 3.56596 3.58176 3.59373 3.60754 3.61470 3.62371 3.63548 3.64257 3.64623 3.65303 3.66321 3.68940 3.70296 3.70797 3.72427 3.72835 3.74798 3.75200 3.77296 3.78837 3.79694 3.80384 3.81338 3.82677 3.83525 3.85101 3.87189 3.89828 3.91352 3.92097 3.98912 4.00832 4.02022 4.03769 4.05568 4.07618 4.09214 4.11810 4.15378 4.15811 4.17997 4.19991 4.22064 4.23174 4.24534 4.27400 4.27693 4.27860 4.28961 4.29368 4.31226 4.32436 4.32857 4.34929 4.35707 4.36378 4.36650 4.38682 4.40194 4.40966 4.41624 4.42495 4.44217 4.45136 4.47804 4.50458 4.52845 4.53523 4.55231 4.56725 4.57443 4.59217 4.61824 4.62856 4.66076 4.69520 4.70112 4.71578 4.74145 4.80044 4.84109 4.86994 4.88611 4.90359 4.95689 4.96896 4.98745 4.99669 5.01180 5.15323 5.15500 5.15875 5.17164 5.18363 5.19548 5.19820 5.20033 5.20806 5.22276 5.23127 5.25648 5.26378 5.26515 5.27027 5.27366 5.30021 5.31987 5.32270 5.33700 5.35140 5.36435 5.36805 5.42050 5.42834 5.43211 5.44983 5.46892 5.52584 5.60403 5.61689 5.62418 5.65013 5.69534 5.70529 5.80160 5.84789 5.84899 5.86263 5.87157 5.88923 5.91434 5.94547 5.95897 6.01161 6.01593 6.03967 6.17508 6.21927 6.50692 6.59025 6.60117 7.09020 7.09223 7.12007 7.12836 7.13968 7.15185 7.15811 7.17101 7.18107 7.19665 7.20183 7.21080 7.22512 7.25356 7.26981 7.28755 7.29793 7.31771 7.32160 7.39563 7.40262 7.40732 7.42078 7.42801 7.43751 7.44645 7.45200 7.46147 7.47019 7.47084 7.49808 7.53947 7.57050 7.60026 7.61882 7.62501 7.63046 7.64190 7.66681 7.68706 7.77189 7.85561 7.85917 7.86687 7.87353 7.87951 7.89307 7.89454 7.90112 7.92942 7.95633 7.96124 7.96357 7.99595 8.07919 8.08950 8.25469 8.26887 8.28238 8.29173 8.34500 8.37043 8.42659 8.44298 8.44980 8.47836 8.62244 8.70585 8.93228 9.36820 9.38444 10.02309 10.02748 10.05332 10.09137 10.10909 14.48169 14.54436 14.55648 14.88992 15.12930 23.95883 24.00421 24.02444 24.37864 24.94516 24.96087 24.96259 24.96348 25.35544 25.36680 25.40760 25.41033 25.78449 25.79460 26.03742 26.04114 26.13369 26.25800 26.39699 26.54267 26.82732 26.84276 27.09873 27.11605 28.10178 28.11343 28.20246 28.45095 28.51015 50.28355 216.03270 216.03753 216.08042 216.13320 216.17367 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.643956 -0.788138 -0.717036 -0.334411 -0.340121 -0.676364 1.454022 0.451505 0.812405 1.126804 -0.268853 -0.285285 -0.298513 -0.368628 -0.606722 -0.757947 -0.821697 -0.689801 1.103970 1.071363 0.166773 0.169308 0.168599 0.171445 0.248706 0.161447 0.163512 0.164780 0.162833 -0.00000 -1.6494 0.3343 -0.8194 1.8719 -164.4961 -160.2157 -142.2905 -2.0479 -2.7391 -0.5070 -8.8286 -4.5483 13.3769 -2.0479 -2.7391 -0.5070 18.3836 22.8856 0.7555 -13.4429 65.2932 -14.9048 -6.8777 1.3062 -8.2762 -6.5328 -7341.3135 -3993.0583 -956.2222 -5.6077 -132.7513 17.8599 -19.7352 6.7130 -8.7977 -1918.7867 -1256.7519 -790.5132 15.3946 38.0417 -8.3136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Dicofol CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2915.5169261 RMSD=7.513e-09 Dipole=-0.6506473,-0.1240715,0.3219101 Quadrupole=-6.582138,-3.3932774,9.9754154,1.5689974,1.9186096,-0.076642 PG=C01[X(C14H9Cl5O1)] 0 0.3573494218 -1.899943129 -1.8757935653 0 -1.2165113961 -3.2130207147 0.2407687505 0 1.6733706439 -2.9286073655 0.5005398267 0 -5.0861759122 2.5549079778 -0.1986168429 0 4.7063074702 2.9509583515 -0.38779954 0 0.008067177 -1.0417645641 2.0671289773 0 -0.0237926154 -0.7196679939 0.685132575 0 -1.3408951555 0.0220696517 0.3759443039 0 1.1704923941 0.2058288866 0.4109906009 0 0.1812357709 -2.1027727717 -0.0919522748 0 -2.223999755 -0.2381528088 -0.672672654 0 2.2650221809 0.2225650587 1.2788802263 0 -1.6338251517 1.0858443531 1.2424153632 0 1.1752693533 1.0524344142 -0.7011758844 0 -3.3730401158 0.533299687 -0.8516206011 0 3.3502087144 1.0623191897 1.0413376853 0 -2.7734014419 1.862657587 1.0793213166 0 2.2554270009 1.8914085745 -0.9569138413 0 -3.635414002 1.5754155819 0.0253508474 0 3.333890041 1.8839490876 -0.079264746 0 -2.05494712 -1.03811613 -1.3758114704 0 2.2766536304 -0.4144963437 2.1517804983 0 -0.9582235457 1.3151825452 2.0569064125 0 0.3304155316 1.0770351032 -1.3771317844 0 -0.8418594847 -1.4207836489 2.3291937507 0 -4.0491670297 0.3147742752 -1.6684237694 0 4.1932115428 1.0727774174 1.7206664419 0 -2.9815253188 2.6796059492 1.7586927086 0 2.2501667275 2.5441910151 -1.8206068149