Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Chlordane-trans/ CONF1 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 101 101 496 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C10H6Cl8)] C1[X(C10H6Cl8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 403.7309999999999 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.042,-2.2698,1.4585;-1.3095,2.8151,-.2044;.7057,1.068,2.005;-2.0354,.4179,2.1208;3.0299,-2.1476,-.6555;4.3234,1.0932,-.6219;-2.4237,-2.4875,-.8058;-3.2225,.6901,-1.8326;.7092,-.6567,-.695;.3528,.7895,-1.166;-.369,-.9415,.3772;-.8845,1.1265,-.2969;-.6249,.4242,1.0524;2.1871,-.6114,-.3054;1.6402,1.6158,-1.0537;2.7129,.5378,-1.154;-1.6599,-1.0339,-.4225;-1.9678,.1955,-.8208;.5824,-1.3721,-1.5072;.0326,.7817,-2.207;2.3549,-.4171,.7498;1.7242,2.3359,-1.8643;1.7272,2.1621,-.1181;2.8215,.2115,-2.1885; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5060476/Gau-29449.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5060476/" chk=/home/valentin/Almacen/Insecticides/G2/Chlordane-trans/gaussian/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Chlordane-trans/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 1.7437 1.7438 1.7585 1.7694 1.7869 1.7847 1.6862 1.6861 1.5622 1.547 1.5292 1.0897 1.5491 1.5338 1.0891 1.5448 1.5213 1.5431 1.5215 1.5222 1.086 1.5241 1.0876 1.0868 1.0901 1.3285 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 A50 A51 A52 A53 A54 10 10 10 11 11 14 9 9 9 12 12 15 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 5 5 5 9 9 16 10 10 10 16 16 22 6 6 6 14 14 15 7 7 11 8 8 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 14 19 14 19 19 12 15 20 15 20 20 9 13 17 13 17 17 10 13 18 13 18 18 4 11 12 11 12 12 9 16 21 16 21 21 16 22 23 22 23 23 14 15 24 15 24 24 11 18 18 12 17 17 102.7334 105.6572 110.8867 120.1635 108.3376 108.7727 102.3791 106.57 110.4008 120.8022 107.6366 108.7024 116.0593 115.6902 116.0264 104.8121 103.7801 98.2184 115.7872 115.8062 115.9312 104.908 104.0295 98.1866 106.1067 115.7884 115.7441 113.1279 113.2968 92.7498 112.3629 112.1426 105.7463 102.3646 113.7125 110.6885 101.8209 111.5258 113.646 111.4013 110.8409 107.6165 112.357 113.2889 106.6255 104.7258 109.7241 110.1409 123.7981 128.6528 107.3387 123.8472 128.6019 107.3383 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 11 11 11 19 19 19 9 9 9 15 15 15 20 20 20 9 9 9 12 12 12 20 20 20 1 1 1 9 9 9 17 17 17 1 1 9 9 13 13 2 2 2 10 10 10 18 18 18 2 2 10 10 13 13 5 5 5 9 9 9 21 21 21 10 10 10 22 22 22 23 23 23 7 7 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 12 15 20 12 15 20 12 15 20 1 13 17 1 13 17 1 13 17 5 16 21 5 16 21 5 16 21 2 13 18 2 13 18 2 13 18 16 22 23 16 22 23 16 22 23 3 4 12 3 4 12 3 4 12 7 18 7 18 7 18 3 4 11 3 4 11 3 4 11 8 17 8 17 8 17 6 15 24 6 15 24 6 15 24 6 14 24 6 14 24 6 14 24 8 12 8 12 -0.1514 127.6035 -114.5183 -126.9015 0.8534 118.7316 115.4091 -116.836 1.0423 -163.0461 -34.1092 68.4293 -46.2161 82.7208 -174.7407 79.5692 -151.4939 -48.9553 -146.406 -25.9131 93.5138 98.2757 -141.2314 -21.8045 -27.3063 93.1866 -147.3865 163.4083 34.4361 -68.1797 45.3237 -83.6484 173.7358 -80.2155 150.8123 48.1965 24.4616 143.3632 -94.7762 140.4243 -100.674 21.1865 -94.5307 24.371 146.2316 61.4726 -61.3069 -178.1191 -67.685 169.5355 52.7233 -174.3713 62.8492 -53.9631 -25.3423 159.5268 103.2024 -71.9285 -149.2571 35.612 -61.4232 61.4636 178.1321 67.5376 -169.5756 -52.9071 174.5003 -62.6129 54.0556 24.9443 -159.954 -103.3796 71.7222 148.931 -35.9672 -73.5207 163.1041 44.911 165.8338 42.4586 -75.7345 44.3096 -79.0656 162.7412 -164.3822 -41.6092 76.3003 76.6277 -160.5993 -42.6899 -43.1749 79.5981 -162.4924 0.1662 -174.6274 174.9842 0.1905 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|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 514 A 496 A 832 514 2787.7061861084 24 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= 496 RedAO= T EigKep= 1.25D-06 NBF= 496 NBsUse= 494 1.00D-06 EigRej= 9.91D-07 NBFU= 494 Berny optimization. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.01046 0.01205 0.01567 0.01838 0.02191 0.02358 0.03332 0.03683 0.03917 0.04034 0.04478 0.04587 0.05048 0.05283 0.05477 0.05698 0.05852 0.05889 0.06318 0.06747 0.06884 0.06910 0.07877 0.07989 0.08313 0.08751 0.08963 0.09224 0.10132 0.10872 0.11437 0.11888 0.12620 0.14836 0.17060 0.18958 0.19778 0.22002 0.22888 0.23553 0.24360 0.24770 0.25030 0.25603 0.26966 0.27328 0.28001 0.28168 0.28566 0.29222 0.29248 0.29915 0.30401 0.31083 0.31191 0.33086 0.34792 0.34842 0.34924 0.35071 0.35503 0.35790 0.36922 0.37620 0.53628 -1.20762581e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.35978 3.36061 3.38745 3.41768 3.44320 3.44073 3.23633 3.23614 2.97389 2.95295 2.90557 2.05532 2.95307 2.91231 2.05507 2.96073 2.90312 2.95861 2.90338 2.89360 2.04822 2.89568 2.05685 2.05387 2.05784 2.52584 1.79649 1.84649 1.93563 2.09212 1.88311 1.90543 1.78821 1.86390 1.92380 2.09654 1.87438 1.91044 2.01915 2.02046 2.03437 1.82716 1.80802 1.71561 2.01120 2.02261 2.03366 1.83134 1.81269 1.71498 1.84543 2.02027 2.02536 1.98032 1.98100 1.61237 1.95828 1.96134 1.82295 1.80345 1.97952 1.94298 1.79183 1.94820 1.96674 1.93965 1.93228 1.88520 1.96458 1.96868 1.83984 1.84020 1.91994 1.93223 2.16366 2.23804 1.87594 2.16381 2.23701 1.87645 -0.00245 2.21626 -1.99313 -2.21175 0.00695 2.08075 2.00748 -2.05700 0.01680 -2.84394 -0.59836 1.19104 -0.80195 1.44363 -3.05016 1.39179 -2.64582 -0.85642 -2.53025 -0.41348 1.69237 1.73691 -2.42950 -0.32366 -0.44629 1.67048 -2.50686 2.85003 0.60390 -1.18763 0.78964 -1.45649 3.03517 -1.40652 2.63054 0.83901 0.40088 2.47985 -1.67834 2.42239 -1.78183 0.34317 -1.68158 0.39739 2.52238 1.06107 -1.07736 -3.11849 -1.18371 2.96104 0.91992 -3.04220 1.10255 -0.93857 -0.45264 2.79383 1.78620 -1.25052 -2.62266 0.62381 -1.06467 1.07856 3.11910 1.17460 -2.96536 -0.92482 3.03881 -1.10115 0.93939 0.45039 -2.79958 -1.78133 1.25188 2.62223 -0.62774 -1.33200 2.79802 0.71407 2.83648 0.68331 -1.40064 0.70596 -1.44721 2.75203 -2.82402 -0.67346 1.40232 1.37423 -2.75840 -0.68262 -0.72087 1.42969 -2.77771 -0.00148 -3.02873 3.02937 0.00212 -0.00002 -0.00003 -0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00005 0.00001 -0.00000 0.00004 0.00002 -0.00001 0.00002 0.00004 0.00003 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00015 0.00009 -0.00005 -0.00005 0.00003 0.00011 0.00003 -0.00000 0.00010 0.00006 -0.00001 0.00008 0.00010 0.00010 0.00011 0.00005 0.00002 0.00003 0.00002 0.00001 0.00001 0.00010 0.00004 0.00001 0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00004 -0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00003 0.00001 -0.00000 -0.00008 -0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00008 0.00016 -0.00005 -0.00006 -0.00007 -0.00005 0.00004 -0.00003 -0.00003 -0.00003 0.00003 -0.00000 0.00007 0.00003 -0.00005 0.00004 -0.00007 0.00012 -0.00005 -0.00001 0.00001 -0.00005 0.00005 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00005 0.00006 0.00006 0.00002 0.00003 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00006 -0.00001 -0.00006 0.00001 -0.00007 0.00009 0.00005 0.00015 0.00005 0.00002 0.00012 0.00012 0.00009 0.00019 -0.00001 -0.00008 -0.00000 -0.00004 -0.00011 -0.00003 0.00003 -0.00005 0.00003 -0.00014 -0.00024 -0.00032 -0.00012 -0.00022 -0.00030 -0.00018 -0.00028 -0.00036 -0.00004 -0.00015 -0.00010 -0.00005 -0.00016 -0.00010 -0.00002 -0.00014 -0.00008 0.00003 0.00009 -0.00001 0.00005 -0.00002 0.00004 0.00003 0.00015 0.00008 0.00005 0.00018 0.00010 0.00002 0.00015 0.00007 -0.00000 -0.00004 0.00003 -0.00000 0.00002 -0.00001 -0.00013 -0.00017 -0.00019 -0.00010 -0.00014 -0.00015 -0.00015 -0.00019 -0.00020 0.00015 0.00018 0.00022 0.00023 0.00026 0.00030 0.00027 0.00029 0.00034 0.00002 0.00005 -0.00005 -0.00001 -0.00012 -0.00013 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0.00007 -0.00001 -0.00007 0.00005 -0.00011 0.00015 -0.00001 -0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00005 0.00013 0.00005 0.00016 -0.00004 -0.00012 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00004 -0.00001 -0.00007 0.00018 0.00003 0.00015 0.00018 0.00003 0.00015 0.00031 0.00016 0.00028 -0.00004 -0.00006 0.00001 -0.00007 -0.00008 -0.00002 0.00003 0.00001 0.00008 -0.00011 -0.00028 -0.00032 -0.00008 -0.00025 -0.00028 -0.00023 -0.00040 -0.00044 0.00010 -0.00011 -0.00007 0.00007 -0.00013 -0.00010 0.00010 -0.00010 -0.00007 0.00001 -0.00009 0.00003 -0.00007 0.00003 -0.00007 0.00003 0.00019 0.00010 0.00004 0.00019 0.00011 0.00009 0.00024 0.00016 -0.00010 -0.00015 -0.00014 -0.00019 -0.00015 -0.00020 -0.00016 -0.00021 -0.00016 -0.00005 -0.00010 -0.00005 -0.00017 -0.00022 -0.00018 0.00013 0.00014 0.00008 0.00028 0.00028 0.00023 0.00027 0.00027 0.00022 0.00001 0.00007 0.00011 0.00017 3.35969 3.36050 3.38741 3.41755 3.44340 3.44074 3.23621 3.23603 2.97372 2.95313 2.90561 2.05530 2.95322 2.91239 2.05505 2.96087 2.90331 2.95875 2.90354 2.89361 2.04822 2.89569 2.05689 2.05388 2.05784 2.52589 1.79652 1.84653 1.93568 2.09200 1.88302 1.90553 1.78826 1.86394 1.92386 2.09643 1.87431 1.91048 2.01915 2.02047 2.03440 1.82718 1.80800 1.71556 2.01119 2.02262 2.03366 1.83137 1.81276 1.71489 1.84563 2.02026 2.02522 1.98025 1.98099 1.61235 1.95824 1.96123 1.82296 1.80344 1.97959 1.94305 1.79182 1.94812 1.96679 1.93954 1.93243 1.88519 1.96455 1.96872 1.83988 1.84024 1.91990 1.93219 2.16365 2.23805 1.87595 2.16380 2.23703 1.87644 -0.00243 2.21620 -1.99308 -2.21162 0.00701 2.08090 2.00744 -2.05711 0.01679 -2.84394 -0.59834 1.19100 -0.80194 1.44366 -3.05019 1.39176 -2.64583 -0.85649 -2.53007 -0.41345 1.69252 1.73709 -2.42947 -0.32351 -0.44598 1.67064 -2.50658 2.84999 0.60384 -1.18762 0.78957 -1.45657 3.03515 -1.40649 2.63055 0.83909 0.40077 2.47957 -1.67865 2.42231 -1.78208 0.34288 -1.68181 0.39699 2.52195 1.06116 -1.07748 -3.11856 -1.18364 2.96091 0.91982 -3.04210 1.10245 -0.93864 -0.45263 2.79374 1.78623 -1.25059 -2.62263 0.62374 -1.06463 1.07875 3.11920 1.17464 -2.96516 -0.92471 3.03890 -1.10091 0.93954 0.45029 -2.79973 -1.78147 1.25169 2.62208 -0.62794 -1.33216 2.79781 0.71391 2.83643 0.68321 -1.40069 0.70578 -1.44744 2.75185 -2.82389 -0.67332 1.40240 1.37450 -2.75812 -0.68239 -0.72060 1.42996 -2.77750 -0.00146 -3.02866 3.02949 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.000736 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.038079e-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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 1.7779 1.7784 1.7926 1.8086 1.8221 1.8208 1.7126 1.7125 1.5737 1.5626 1.5376 1.0876 1.5627 1.5411 1.0875 1.5667 1.5363 1.5656 1.5364 1.5312 1.0839 1.5323 1.0884 1.0869 1.089 1.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 10 11 11 14 9 9 9 12 12 15 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 5 5 5 9 9 16 10 10 10 16 16 22 6 6 6 14 14 15 7 7 11 8 8 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 14 19 14 19 19 12 15 20 15 20 20 9 13 17 13 17 17 10 13 18 13 18 18 4 11 12 11 12 12 9 16 21 16 21 21 16 22 23 22 23 23 14 15 24 15 24 24 11 18 18 12 17 17 102.9312 105.7961 110.9032 119.8698 107.8942 109.1732 102.457 106.7938 110.2255 120.1228 107.3943 109.4602 115.6885 115.7641 116.5607 104.6885 103.5918 98.2975 115.2334 115.887 116.5199 104.928 103.8596 98.2613 105.7356 115.7529 116.0444 113.4638 113.5029 92.3822 112.2011 112.3763 104.4476 103.3299 113.4181 111.3243 102.6641 111.6236 112.6858 111.1336 110.7113 108.0141 112.5623 112.797 105.4149 105.4359 110.0046 110.7084 123.9687 128.23 107.4836 123.9771 128.1715 107.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 11 11 11 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 11 11 11 19 19 19 9 9 9 15 15 15 20 20 20 9 9 9 12 12 12 20 20 20 1 1 1 9 9 9 17 17 17 1 1 9 9 13 13 2 2 2 10 10 10 18 18 18 2 2 10 10 13 13 5 5 5 9 9 9 21 21 21 10 10 10 22 22 22 23 23 23 7 7 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 12 15 20 12 15 20 12 15 20 1 13 17 1 13 17 1 13 17 5 16 21 5 16 21 5 16 21 2 13 18 2 13 18 2 13 18 16 22 23 16 22 23 16 22 23 3 4 12 3 4 12 3 4 12 7 18 7 18 7 18 3 4 11 3 4 11 3 4 11 8 17 8 17 8 17 6 15 24 6 15 24 6 15 24 6 14 24 6 14 24 6 14 24 8 12 8 -0.1402 126.9821 -114.1982 -126.724 0.3984 119.218 115.0203 -117.8573 0.9624 -162.9455 -34.2835 68.2414 -45.9481 82.714 -174.7612 79.7437 -151.5942 -49.0693 -144.9727 -23.6905 96.9656 99.5175 -139.2002 -18.5442 -25.5707 95.7116 -143.6324 163.2945 34.6009 -68.0461 45.243 -83.4506 173.9024 -80.5874 150.7189 48.0719 22.969 142.0851 -96.1616 138.7926 -102.0913 19.662 -96.3475 22.7686 144.5218 60.7948 -61.7284 -178.6761 -67.8217 169.6551 52.7074 -174.3054 63.1714 -53.7763 -25.9342 160.0745 102.3419 -71.6493 -150.2671 35.7416 -61.0009 61.7969 178.7111 67.2997 -169.9025 -52.9882 174.1109 -63.0913 53.823 25.8052 -160.4043 -102.0629 71.7275 150.2429 -35.9666 -76.318 160.3145 40.9132 162.5182 39.1507 -80.2506 40.4482 -82.9192 157.6795 -161.8046 -38.5864 80.347 78.7373 -158.0445 -39.1111 -41.3029 81.9153 -159.1513 -0.0846 -173.5332 173.5702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514053996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.042,-2.2698,1.4585;-1.3095,2.8151,-.2045;.7057,1.068,2.005;-2.0354,.4179,2.1208;3.0299,-2.1476,-.6555;4.3234,1.0932,-.6219;-2.4237,-2.4875,-.8058;-3.2225,.6901,-1.8326;.7092,-.6567,-.695;.3528,.7895,-1.166;-.369,-.9415,.3772;-.8845,1.1265,-.2969;-.6249,.4242,1.0524;2.1871,-.6114,-.3054;1.6402,1.6158,-1.0537;2.7129,.5378,-1.154;-1.6599,-1.0339,-.4225;-1.9678,.1955,-.8208;.5824,-1.3721,-1.5072;.0326,.7817,-2.207;2.3549,-.4171,.7498;1.7242,2.3359,-1.8643;1.7272,2.1621,-.1181;2.8215,.2115,-2.1885; 0.000000 5.498084 0.000000 3.463919 3.463386 0.000000 3.411221 3.417649 2.819495 0.000000 3.731038 6.607793 4.777070 6.320402 0.000000 5.890204 5.904969 4.470891 6.957912 3.489554 0.000000 3.293490 5.451705 5.507736 4.142143 5.466288 7.640583 0.000000 5.450542 3.290334 5.504599 4.136759 6.966434 7.653026 3.433599 0.000000 2.793586 4.045889 3.203820 4.076310 2.758682 4.016209 3.630309 4.308842 0.000000 4.050155 2.791245 3.202713 4.079827 4.006783 4.019159 4.310200 3.638299 1.562169 0.000000 1.743749 3.915976 2.800424 2.768535 3.751558 5.211206 2.830485 3.960795 1.547033 2.428795 0.000000 3.914844 1.743793 2.798325 2.769811 5.115735 5.218100 3.960928 2.831121 2.424425 1.549147 2.235270 0.000000 2.786168 2.786543 1.758467 1.769441 4.784283 5.266546 3.894490 3.891244 2.449854 2.451742 1.544835 1.543109 0.000000 3.291027 4.896717 3.217584 4.977541 1.786852 2.751221 5.003038 5.769822 1.529153 2.463344 2.666262 3.529185 3.289978 0.000000 4.923312 3.295448 3.244797 5.002197 4.031559 2.767539 5.780465 5.010912 2.481869 1.533827 3.553023 2.680670 3.314532 2.412388 0.000000 4.721995 4.718854 3.780101 5.769314 2.749608 1.784744 5.971452 5.976008 2.377455 2.373485 3.745794 3.744629 4.002773 1.522210 1.524140 0.000000 2.771856 3.871132 3.988310 2.952506 4.825855 6.353257 1.686186 2.720763 2.414332 2.815817 1.521340 2.298766 2.317952 3.871949 4.279002 4.703881 0.000000 3.870588 2.770560 3.986693 2.950748 5.522186 6.358027 2.721449 1.686062 2.812141 2.420214 2.298675 1.521456 2.316172 4.263838 3.884468 4.705008 1.328462 0.000000 3.160850 4.775909 4.278379 4.818631 2.705045 4.566904 3.282158 4.340021 1.089735 2.200397 2.154443 3.139953 3.352025 2.144377 3.201928 2.882970 2.513680 3.071119 0.000000 4.770001 3.153765 4.274967 4.810251 4.468959 4.584762 4.322545 3.277869 2.193762 1.089083 3.131868 2.146695 3.344218 3.193530 2.147093 2.889984 3.057014 2.503375 2.330397 0.000000 3.111248 4.978499 2.549645 4.674544 2.329243 2.835063 5.435206 6.245158 2.203012 3.022349 2.798808 3.737848 3.111028 1.085970 2.810002 2.159739 4.227655 4.639768 3.024541 3.946184 0.000000 5.947580 3.491128 4.197221 5.804693 4.823743 3.137520 6.449099 5.213377 3.369466 2.181647 4.488583 3.274868 4.204803 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-12.9466 11.4621 -0.2599 5.2862 -7.4125 -3.3507 -3.0493 -2.3186 -5218.3719 -2495.0338 -1593.1019 -16.3729 -65.1233 21.0576 -2.9783 -9.5100 12.2143 -1270.9975 -1049.0113 -679.9170 0.1961 -17.6202 5.9903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0188,-2.3028,1.4864;-1.303,2.8668,-.2216;.7515,1.0864,2.0268;-2.0434,.4492,2.1853;3.0464,-2.1886,-.7234;4.3343,1.1534,-.5111;-2.462,-2.5122,-.812;-3.2576,.6814,-1.8622;.7032,-.6686,-.7089;.3448,.787,-1.1877;-.3741,-.9514,.3871;-.8934,1.1381,-.3014;-.6188,.4367,1.0712;2.1921,-.6289,-.327;1.6355,1.622,-1.0789;2.7326,.5537,-1.1357;-1.6848,-1.0402,-.4094;-1.9927,.1956,-.8149;.5596,-1.3877,-1.5122;.0099,.7708,-2.2222;2.3609,-.4904,.7347;1.7293,2.3251,-1.9045;1.6941,2.1842,-.1505;2.9191,.2476,-2.164; 0.000000 5.593887 0.000000 3.517399 3.527962 0.000000 3.487298 3.490866 2.870992 0.000000 3.780473 6.687794 4.853478 6.428472 0.000000 5.906290 5.899045 4.391104 6.959964 3.587810 0.000000 3.360911 5.534058 5.597814 4.234280 5.518629 7.727641 0.000000 5.532491 3.359707 5.600104 4.232035 7.019569 7.725580 3.454749 0.000000 2.830444 4.094086 3.250634 4.143670 2.793059 4.067324 3.664465 4.340584 0.000000 4.102463 2.823831 3.253953 4.146652 4.045829 4.062989 4.347929 3.666513 1.573713 0.000000 1.777917 3.976480 2.847544 2.825255 3.803123 5.235035 2.869349 4.004983 1.562633 2.453366 0.000000 3.975044 1.778357 2.851130 2.824975 5.173727 5.231922 4.005757 2.869490 2.445310 1.562697 2.260488 0.000000 2.835007 2.836360 1.792562 1.808560 4.852496 5.248846 3.954678 3.953140 2.477519 2.480672 1.566749 1.565628 0.000000 3.313356 4.944330 3.249262 5.041131 1.822061 2.792714 5.044073 5.811410 1.537563 2.481535 2.683114 3.555706 3.315307 0.000000 4.972122 3.304446 3.273207 5.056177 4.078974 2.797367 5.826945 5.043907 2.500622 1.541126 3.579168 2.689673 3.333152 2.437560 0.000000 4.754480 4.740441 3.769597 5.818052 2.790841 1.820758 6.040558 6.035402 2.407152 2.399699 3.773011 3.766346 4.014434 1.531226 1.532330 0.000000 2.822008 3.930127 4.048849 3.013255 4.878660 6.407088 1.712590 2.747430 2.435209 2.839661 1.536266 2.320126 2.347237 3.899452 4.308148 4.751922 0.000000 3.928692 2.821890 4.049681 3.011349 5.575467 6.406295 2.748191 1.712489 2.833068 2.439840 2.319585 1.536405 2.345846 4.293062 3.907523 4.749690 1.336616 0.000000 3.187999 4.820326 4.322310 4.880679 2.729074 4.659110 3.299220 4.355991 1.087626 2.209270 2.160825 3.155455 3.374977 2.155336 3.225513 2.938134 2.524639 3.083390 0.000000 4.816822 3.181139 4.324819 4.872985 4.497159 4.666275 4.344826 3.288541 2.200580 1.087499 3.149919 2.154240 3.369476 3.211328 2.162043 2.939440 3.072134 2.514378 2.337799 0.000000 3.084308 5.060554 2.597287 4.731268 2.340966 2.854466 5.453473 6.299520 2.205344 3.064610 2.795270 3.783615 3.138679 1.083870 2.877039 2.174046 4.240104 4.671805 3.016311 3.982540 0.000000 5.997605 3.510025 4.236258 5.871825 4.847997 3.178159 6.493046 5.250901 3.382924 2.189991 4.517845 3.295059 4.234874 3.380612 1.088440 2.176098 5.021541 4.424365 3.912366 2.339385 3.910357 0.000000 5.074100 3.074711 2.614281 4.736566 4.612817 2.857101 6.306104 5.450448 3.071139 2.201896 3.794531 2.795056 3.145776 2.862203 1.086860 2.169629 4.677653 4.241304 3.987402 3.020939 2.895027 1.760013 0.000000 5.334894 5.334697 4.792153 6.601751 2.833114 2.356914 6.196846 6.199257 2.804762 2.805541 4.334817 4.335609 4.797773 2.161328 2.171169 1.088960 5.092382 5.093984 2.943875 2.956383 3.042745 2.408063 3.050364 0.000000 C10H6Cl8 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0872,2.3419,1.4558;1.327,-2.8739,-.1411;-.6627,-1.0308,2.1151;2.1348,-.3883,2.1731;-3.0415,2.1634,-.6588;-4.3184,-1.1717,-.3134;2.4615,2.4865,-.9185;3.2299,-.7355,-1.9001;-.697,.6453,-.6698;-.351,-.8232,-1.1172;.4117,.9598,.3855;.9131,-1.1483,-.258;.6781,-.4081,1.1014;-2.1739,.6159,-.2433;-1.637,-1.6553,-.9467;-2.7365,-.5895,-1.0017;1.6983,1.0263,-.4514;1.9957,-.2205,-.8304;-.5779,1.3413,-1.4971;-.0467,-.8364,-2.1612;-2.3113,.5077,.8264;-1.754,-2.3816,-1.7489;-1.6675,-2.1907,-.0014;-2.9536,-.3129,-2.0324; 0.2909346 0.1836276 0.1591633 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 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= 496 RedAO= T EigKep= 1.12D-06 NBF= 496 NBsUse= 495 1.00D-06 EigRej= 4.59D-07 NBFU= 495 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= 503 503 503 503 503 MxSgAt= 24 MxSgA2= 24. 1 4.27398861e-01 -5.56974169e-01 -1.50231537e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.004607809 -0.012817893 0.010223849 -0.002438593 0.016869553 0.000312615 0.012247655 0.006137774 0.010021437 -0.014421938 0.000448273 0.012278067 0.005842547 -0.011626653 -0.000935762 0.011798702 0.004852742 0.002511308 -0.007033822 -0.012209065 -0.004045601 -0.010898344 0.003344922 -0.009177258 0.000595255 -0.003658788 -0.004589821 0.000566185 0.001823404 -0.006669813 0.000916305 -0.001417796 -0.003694717 0.001035192 -0.000899902 -0.003861266 0.001740136 0.000268203 -0.000753139 -0.002043477 0.004403596 0.002680067 0.000095688 0.005338928 -0.001355177 -0.004359104 -0.000340234 -0.003611037 0.000635446 0.000998181 -0.000073288 0.001126810 -0.000473946 0.000318808 -0.000145556 0.000430244 0.001044604 -0.000321363 -0.000305864 0.000779985 -0.000266722 -0.001140540 -0.001093081 0.000277561 0.000465686 -0.000771955 -0.000528840 -0.000432737 0.000422559 0.000972471 -0.000058086 0.000038617 0.016869553 0.005552013 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4066.57320880691 -4066.57321302943 -0.000004222522 -4066.57321267837 0.000000351057 -4066.57321323221 -0.000000553837 -4066.57321324464 -0.000000012434 -4066.57321324497 -0.000000000329 -4066.57321324520 -0.000000000233 -4066.57321324499 0.000000000214 -4066.57321324522 -0.000000000229 -4066.57321324502 0.000000000197 -4066.57321325 10 4.056161329916e+03 -1.514530219554e+04 4.270277482248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886899066 LenY= 1886634356 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) PT45163.200S 2023-04-24T20:44:53.000 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H -0.105620 -0.032878 -0.244098 -0.175458 -0.099645 -0.013676 0.358775 0.383449 -1.418761 -0.320551 1.562277 1.380483 -0.068384 0.531968 -1.286786 -0.042534 -0.710708 -1.153154 0.248296 0.230692 0.260156 0.225062 0.230227 0.260867 -0.00000 -101.59034 -101.59028 -101.58211 -101.57527 -101.57469 -101.57390 -101.55183 -101.55020 -10.34334 -10.30525 -10.30280 -10.27578 -10.27495 -10.25749 -10.25277 -10.22621 -10.22044 -10.19057 -9.50460 -9.50455 -9.49734 -9.49007 -9.48952 -9.48871 -9.46654 -9.46483 -7.26951 -7.26946 -7.26231 -7.25944 -7.25937 -7.25875 -7.25870 -7.25528 -7.25444 -7.25360 -7.25169 -7.25162 -7.24445 -7.24423 -7.24403 -7.24387 -7.24324 -7.24308 -7.23097 -7.22915 -7.22133 -7.22125 -7.21972 -7.21957 -0.99921 -0.92566 -0.91251 -0.90842 -0.88153 -0.87849 -0.85121 -0.85019 -0.84825 -0.81194 -0.74991 -0.73426 -0.70434 -0.69588 -0.60741 -0.59492 -0.59052 -0.56466 -0.54647 -0.53499 -0.51092 -0.49480 -0.47274 -0.46993 -0.46822 -0.45912 -0.44218 -0.43799 -0.42534 -0.41791 -0.40013 -0.39333 -0.39203 -0.38557 -0.37776 -0.36864 -0.35903 -0.35413 -0.34807 -0.34391 -0.33777 -0.33532 -0.33252 -0.32803 -0.32467 -0.32222 -0.31382 -0.31086 -0.30988 -0.30514 -0.26913 -0.05853 -0.04974 -0.03131 -0.01556 -0.01123 -0.00472 0.00296 0.00472 0.00853 0.01292 0.01943 0.02699 0.03199 0.04121 0.04368 0.05105 0.05211 0.05431 0.06474 0.06920 0.07025 0.07363 0.07767 0.07961 0.08302 0.08411 0.08800 0.09226 0.09352 0.09857 0.09974 0.10146 0.10364 0.10608 0.10712 0.11400 0.11783 0.12216 0.12424 0.13107 0.13301 0.13351 0.13684 0.14008 0.14129 0.14847 0.14994 0.15361 0.15567 0.15894 0.16722 0.16848 0.17139 0.18080 0.18376 0.18729 0.18987 0.19283 0.19821 0.20056 0.20238 0.20536 0.21001 0.21337 0.21694 0.21878 0.22233 0.22731 0.23492 0.23573 0.23948 0.24150 0.24785 0.25079 0.25569 0.25617 0.26028 0.26242 0.26739 0.27198 0.27719 0.28400 0.28583 0.28983 0.29235 0.29825 0.30555 0.31159 0.31478 0.31970 0.32493 0.33210 0.33786 0.34185 0.35905 0.36680 0.37718 0.39038 0.42131 0.42413 0.43282 0.43641 0.44116 0.44619 0.44788 0.45488 0.45543 0.46504 0.46653 0.47386 0.47798 0.47948 0.48237 0.48704 0.48980 0.49384 0.49540 0.50261 0.50295 0.51288 0.51709 0.52193 0.52952 0.53113 0.53367 0.53883 0.54530 0.55958 0.56524 0.57890 0.58714 0.59100 0.59833 0.60252 0.60464 0.61901 0.62648 0.63331 0.64665 0.65403 0.66012 0.66829 0.67453 0.68412 0.68795 0.68961 0.70528 0.71702 0.72662 0.73820 0.74754 0.75297 0.75922 0.76916 0.78988 0.80444 0.80955 0.82993 0.83467 0.84126 0.84747 0.84867 0.85665 0.85779 0.86792 0.87232 0.87588 0.88403 0.88685 0.89145 0.89690 0.90128 0.91115 0.91259 0.92143 0.92953 0.93186 0.94452 0.94739 0.95142 0.95457 0.96459 0.96680 0.96998 0.97570 0.98625 0.99245 1.00382 1.01837 1.02677 1.04367 1.05032 1.05137 1.06288 1.06802 1.08174 1.10136 1.11651 1.12380 1.12964 1.14237 1.14519 1.15599 1.17661 1.19409 1.20693 1.23223 1.24985 1.25400 1.26685 1.27276 1.27808 1.29574 1.30282 1.31614 1.33179 1.35658 1.36787 1.39025 1.41710 1.41846 1.43522 1.43813 1.46893 1.47714 1.48747 1.51151 1.54002 1.55615 1.57117 1.57981 1.59398 1.60682 1.61139 1.64254 1.65639 1.68386 1.68671 1.70988 1.71651 1.72474 1.75361 1.76841 1.77371 1.78734 1.82020 1.83364 1.83778 1.86725 1.87658 1.88455 1.90686 1.92485 1.92580 1.95956 1.96937 1.99908 2.01763 2.02651 2.03849 2.06989 2.08805 2.10228 2.11047 2.12610 2.15369 2.16505 2.18974 2.19717 2.23155 2.25824 2.26400 2.27066 2.27447 2.28924 2.31467 2.31832 2.32109 2.33664 2.34233 2.34895 2.35627 2.36365 2.36613 2.36890 2.37712 2.38637 2.39340 2.40223 2.41653 2.44257 2.45831 2.50381 2.51461 2.53239 2.54146 2.55664 2.57620 2.59520 2.61748 2.62108 2.65350 2.66831 2.67452 2.68757 2.69784 2.71744 2.75763 2.77222 2.82110 2.84194 2.85850 2.88881 2.90764 2.94099 2.95248 2.98319 2.99476 3.02905 3.06954 3.08279 3.10910 3.12682 3.14158 3.18459 3.23398 3.25293 3.29571 3.32245 3.37283 3.47738 3.57497 3.61393 3.70150 3.72467 3.81006 3.90897 4.00830 4.04032 4.06991 4.18027 4.20456 4.29277 4.37346 9.77444 9.78033 9.80474 9.81999 9.84257 9.84901 9.85710 9.93469 23.44329 23.56467 23.67997 23.73596 23.76575 23.78967 23.83792 23.88259 23.92312 24.14581 25.86254 25.92475 25.94692 25.96028 25.99243 26.01167 26.01430 26.03704 26.06466 26.08698 26.13007 26.13599 26.14963 26.19407 26.23127 26.31196 26.60098 26.65041 26.70630 26.80190 26.82908 26.88589 26.96751 27.03153 215.76980 215.77896 215.80780 215.82003 215.85272 215.86239 215.87100 215.96908 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H 0.006010 0.052498 -0.186402 -0.176995 -0.088487 -0.029274 0.385655 0.403561 -1.013647 -0.733492 1.305041 1.212152 -0.085755 0.496917 -1.278076 -0.094339 -1.050125 -0.574368 0.239535 0.233826 0.255745 0.227369 0.230765 0.261886 -0.00000 4.69664306e-01 -5.16217495e-01 -1.60703872e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1938 -1.3121 -4.0847 4.4532 -179.7343 -166.4580 -156.2274 4.3710 -0.6030 2.0790 -12.2610 1.0152 11.2458 4.3710 -0.6030 2.0790 86.1290 -1.3111 -14.6022 12.3684 -0.1484 4.2866 -7.9227 -3.6639 -2.9341 -3.3329 -5303.4828 -2574.8079 -1643.1119 -14.5106 -66.6188 25.8455 -1.9461 -8.7243 14.2691 -1300.0150 -1064.6805 -702.3658 0.9758 -19.5771 6.8189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4066.5732132 5.366E-9 2.905E-5 -9.0717354,0.6647179,8.4070175,3.2329269,0.868642,-1.4223065 C01 [X(C10H6Cl8)] -0.5165162 0.4707401 -1.6066279 -0.000004296 0.000019022 -0.000007047 0.000008456 -0.000023811 -0.000004717 0.000006524 0.000004549 -0.000019429 0.000011750 -0.000008366 -0.000037601 0.000017786 -0.000030987 -0.000011589 -0.000005948 -0.000006633 0.000000952 0.000014795 0.000023359 0.000008966 0.000018486 -0.000004955 0.000014896 0.000019977 0.000051042 -0.000074427 0.000035254 -0.000069568 -0.000025337 0.000030373 -0.000067342 0.000056529 0.000009654 0.000089406 -0.000013867 -0.000038193 0.000014205 0.000086552 -0.000017646 0.000033213 0.000041376 0.000009989 0.000005366 0.000029606 0.000013245 0.000005668 -0.000013157 -0.000051202 -0.000033233 -0.000020070 -0.000060724 -0.000000085 -0.000015747 -0.000010434 -0.000003209 0.000009587 -0.000005480 0.000002228 0.000007614 0.000001756 -0.000001393 0.000003972 0.000004100 -0.000001176 -0.000015126 -0.000003512 0.000009416 -0.000000041 -0.000004710 -0.000006719 -0.000001895 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0188,-2.3028,1.4864;-1.303,2.8668,-.2216;.7515,1.0864,2.0268;-2.0434,.4493,2.1853;3.0464,-2.1886,-.7234;4.3343,1.1533,-.5111;-2.462,-2.5122,-.812;-3.2576,.6814,-1.8622;.7032,-.6686,-.7089;.3448,.787,-1.1877;-.3741,-.9514,.3871;-.8934,1.1381,-.3014;-.6188,.4367,1.0712;2.1921,-.6289,-.327;1.6355,1.622,-1.0789;2.7326,.5537,-1.1357;-1.6848,-1.0402,-.4094;-1.9927,.1956,-.8149;.5596,-1.3877,-1.5122;.0099,.7708,-2.2222;2.3609,-.4903,.7347;1.7293,2.3251,-1.9045;1.6941,2.1842,-.1505;2.9191,.2476,-2.164; Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Chlordane-trans/ CONF1 water EM64L-G16RevC.01 66 C1[X(C10H6Cl8)] 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0188,-2.3028,1.4864;-1.303,2.8668,-.2216;.7515,1.0864,2.0268;-2.0434,.4492,2.1853;3.0464,-2.1886,-.7234;4.3343,1.1534,-.5111;-2.462,-2.5122,-.812;-3.2576,.6814,-1.8622;.7032,-.6686,-.7089;.3448,.787,-1.1877;-.3741,-.9514,.3871;-.8934,1.1381,-.3014;-.6188,.4367,1.0712;2.1921,-.6289,-.327;1.6355,1.622,-1.0789;2.7326,.5537,-1.1357;-1.6848,-1.0402,-.4094;-1.9927,.1956,-.8149;.5596,-1.3877,-1.5122;.0099,.7708,-2.2222;2.3609,-.4904,.7347;1.7293,2.3251,-1.9045;1.6941,2.1842,-.1505;2.9191,.2476,-2.164; Optimization Chlordane-trans/ CONF1 water 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 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G2/Chlordane-trans/gaussian/water/CONF1/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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 1.7779 1.7784 1.7926 1.8086 1.8221 1.8208 1.7126 1.7125 1.5737 1.5626 1.5376 1.0876 1.5627 1.5411 1.0875 1.5667 1.5363 1.5656 1.5364 1.5312 1.0839 1.5323 1.0884 1.0869 1.089 1.3366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 10 11 11 14 9 9 9 12 12 15 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 5 5 5 9 9 16 10 10 10 16 16 22 6 6 6 14 14 15 7 7 11 8 8 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 14 19 14 19 19 12 15 20 15 20 20 9 13 17 13 17 17 10 13 18 13 18 18 4 11 12 11 12 12 9 16 21 16 21 21 16 22 23 22 23 23 14 15 24 15 24 24 11 18 18 12 17 17 102.9312 105.7961 110.9032 119.8698 107.8942 109.1732 102.457 106.7938 110.2255 120.1228 107.3943 109.4602 115.6885 115.7641 116.5607 104.6885 103.5918 98.2975 115.2334 115.887 116.5199 104.928 103.8596 98.2613 105.7356 115.7529 116.0444 113.4638 113.5029 92.3822 112.2011 112.3763 104.4476 103.3299 113.4181 111.3243 102.6641 111.6236 112.6858 111.1336 110.7113 108.0141 112.5623 112.797 105.4149 105.4359 110.0046 110.7084 123.9687 128.23 107.4836 123.9771 128.1715 107.5125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 11 11 11 19 19 19 9 9 9 15 15 15 20 20 20 9 9 9 12 12 12 20 20 20 1 1 1 9 9 9 17 17 17 1 1 9 9 13 13 2 2 2 10 10 10 18 18 18 2 2 10 10 13 13 5 5 5 9 9 9 21 21 21 10 10 10 22 22 22 23 23 23 7 7 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 12 15 20 12 15 20 12 15 20 1 13 17 1 13 17 1 13 17 5 16 21 5 16 21 5 16 21 2 13 18 2 13 18 2 13 18 16 22 23 16 22 23 16 22 23 3 4 12 3 4 12 3 4 12 7 18 7 18 7 18 3 4 11 3 4 11 3 4 11 8 17 8 17 8 17 6 15 24 6 15 24 6 15 24 6 14 24 6 14 24 6 14 24 8 12 8 12 -0.1402 126.9821 -114.1982 -126.724 0.3984 119.218 115.0203 -117.8573 0.9624 -162.9455 -34.2835 68.2414 -45.9481 82.714 -174.7612 79.7437 -151.5942 -49.0693 -144.9727 -23.6905 96.9656 99.5175 -139.2002 -18.5442 -25.5707 95.7116 -143.6324 163.2945 34.6009 -68.0461 45.243 -83.4506 173.9024 -80.5874 150.7189 48.0719 22.969 142.0851 -96.1616 138.7926 -102.0913 19.662 -96.3475 22.7686 144.5218 60.7948 -61.7284 -178.6761 -67.8217 169.6551 52.7074 -174.3054 63.1714 -53.7763 -25.9342 160.0745 102.3419 -71.6493 -150.2671 35.7416 -61.0009 61.7969 178.7111 67.2997 -169.9025 -52.9882 174.1109 -63.0913 53.823 25.8052 -160.4043 -102.0629 71.7275 150.2429 -35.9666 -76.318 160.3145 40.9132 162.5182 39.1507 -80.2506 40.4482 -82.9192 157.6795 -161.8046 -38.5864 80.347 78.7373 -158.0445 -39.1111 -41.3029 81.9153 -159.1513 -0.0846 -173.5332 173.5702 0.1216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00307 0.00905 0.01124 0.01431 0.01645 0.01823 0.02735 0.02940 0.03071 0.03697 0.03811 0.03968 0.04271 0.04471 0.04619 0.04914 0.05048 0.05313 0.05474 0.05706 0.05812 0.06135 0.06471 0.07015 0.07316 0.07408 0.07562 0.08232 0.08564 0.09052 0.09294 0.10334 0.10455 0.11227 0.12258 0.12555 0.14824 0.15639 0.16816 0.17258 0.17584 0.17908 0.18186 0.18814 0.19879 0.21339 0.21547 0.22248 0.22820 0.23429 0.24016 0.24382 0.25351 0.25772 0.26064 0.27560 0.28533 0.28747 0.31699 0.34273 0.34380 0.34429 0.34625 0.35292 0.35679 0.51392 Angle between quadratic step and forces= 60.38 degrees. 1 2 0.00018419 0.00000003 0.00000002 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.35978 3.36061 3.38745 3.41768 3.44320 3.44073 3.23633 3.23614 2.97389 2.95295 2.90557 2.05532 2.95307 2.91231 2.05507 2.96073 2.90312 2.95861 2.90338 2.89360 2.04822 2.89568 2.05685 2.05387 2.05784 2.52584 1.79649 1.84649 1.93563 2.09212 1.88311 1.90543 1.78821 1.86390 1.92380 2.09654 1.87438 1.91044 2.01915 2.02046 2.03437 1.82716 1.80802 1.71561 2.01120 2.02261 2.03366 1.83134 1.81269 1.71498 1.84543 2.02027 2.02536 1.98032 1.98100 1.61237 1.95828 1.96134 1.82295 1.80345 1.97952 1.94298 1.79183 1.94820 1.96674 1.93965 1.93228 1.88520 1.96458 1.96868 1.83984 1.84020 1.91994 1.93223 2.16366 2.23804 1.87594 2.16381 2.23701 1.87645 -0.00245 2.21626 -1.99313 -2.21175 0.00695 2.08075 2.00748 -2.05700 0.01680 -2.84394 -0.59836 1.19104 -0.80195 1.44363 -3.05016 1.39179 -2.64582 -0.85642 -2.53025 -0.41348 1.69237 1.73691 -2.42950 -0.32366 -0.44629 1.67048 -2.50686 2.85003 0.60390 -1.18763 0.78964 -1.45649 3.03517 -1.40652 2.63054 0.83901 0.40088 2.47985 -1.67834 2.42239 -1.78183 0.34317 -1.68158 0.39739 2.52238 1.06107 -1.07736 -3.11849 -1.18371 2.96104 0.91992 -3.04220 1.10255 -0.93857 -0.45264 2.79383 1.78620 -1.25052 -2.62266 0.62381 -1.06467 1.07856 3.11910 1.17460 -2.96536 -0.92482 3.03881 -1.10115 0.93939 0.45039 -2.79958 -1.78133 1.25188 2.62223 -0.62774 -1.33200 2.79802 0.71407 2.83648 0.68331 -1.40064 0.70596 -1.44721 2.75203 -2.82402 -0.67346 1.40232 1.37423 -2.75840 -0.68262 -0.72087 1.42969 -2.77771 -0.00148 -3.02873 3.02937 0.00212 -0.00002 -0.00003 -0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00005 0.00001 -0.00000 0.00004 0.00002 -0.00001 0.00002 0.00004 0.00003 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00018 -0.00002 -0.00026 0.00028 -0.00006 -0.00011 -0.00010 -0.00029 0.00022 0.00003 -0.00001 0.00017 0.00010 -0.00002 0.00017 0.00019 0.00019 0.00017 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00003 0.00007 0.00006 0.00012 -0.00021 -0.00013 0.00011 0.00008 0.00007 0.00012 -0.00017 -0.00012 0.00005 0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00008 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00010 0.00020 -0.00004 -0.00015 -0.00005 0.00002 -0.00002 -0.00005 -0.00013 -0.00004 0.00000 0.00009 0.00013 -0.00001 -0.00008 0.00003 -0.00012 0.00016 0.00001 -0.00002 0.00005 0.00007 0.00004 -0.00007 -0.00007 -0.00005 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00011 0.00005 0.00018 0.00006 0.00023 -0.00005 -0.00017 -0.00001 0.00001 0.00004 -0.00005 0.00003 0.00005 -0.00004 -0.00010 -0.00007 -0.00016 0.00024 0.00006 0.00027 0.00023 0.00005 0.00026 0.00047 0.00029 0.00050 -0.00001 -0.00005 0.00004 -0.00007 -0.00011 -0.00002 0.00011 0.00006 0.00016 -0.00016 -0.00035 -0.00036 -0.00011 -0.00029 -0.00031 -0.00037 -0.00055 -0.00057 0.00012 -0.00009 -0.00009 0.00007 -0.00014 -0.00013 0.00012 -0.00009 -0.00009 0.00006 -0.00003 0.00011 0.00003 0.00009 0.00000 -0.00002 0.00014 0.00009 0.00002 0.00018 0.00013 0.00003 0.00019 0.00014 -0.00013 -0.00010 -0.00019 -0.00015 -0.00018 -0.00014 -0.00023 -0.00030 -0.00020 -0.00010 -0.00018 -0.00008 -0.00028 -0.00035 -0.00025 0.00019 0.00022 0.00013 0.00035 0.00038 0.00028 0.00030 0.00033 0.00024 0.00004 0.00001 0.00013 0.00009 -0.00016 -0.00018 -0.00002 -0.00026 0.00028 -0.00006 -0.00011 -0.00010 -0.00029 0.00022 0.00003 -0.00001 0.00017 0.00010 -0.00002 0.00017 0.00019 0.00019 0.00017 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 0.00003 0.00007 0.00006 0.00012 -0.00021 -0.00013 0.00011 0.00008 0.00007 0.00012 -0.00017 -0.00012 0.00005 0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00008 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00010 0.00020 -0.00004 -0.00015 -0.00005 0.00002 -0.00002 -0.00005 -0.00013 -0.00004 0.00000 0.00009 0.00013 -0.00001 -0.00008 0.00003 -0.00012 0.00016 0.00001 -0.00002 0.00005 0.00007 0.00004 -0.00007 -0.00007 -0.00005 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00011 0.00005 0.00018 0.00006 0.00023 -0.00005 -0.00017 -0.00001 0.00001 0.00004 -0.00005 0.00003 0.00005 -0.00004 -0.00010 -0.00007 -0.00016 0.00024 0.00006 0.00027 0.00023 0.00005 0.00026 0.00047 0.00029 0.00050 -0.00001 -0.00005 0.00004 -0.00007 -0.00011 -0.00002 0.00011 0.00006 0.00016 -0.00016 -0.00035 -0.00036 -0.00011 -0.00029 -0.00031 -0.00037 -0.00055 -0.00057 0.00012 -0.00009 -0.00009 0.00007 -0.00014 -0.00013 0.00012 -0.00009 -0.00009 0.00006 -0.00003 0.00011 0.00003 0.00009 0.00000 -0.00002 0.00014 0.00009 0.00002 0.00018 0.00013 0.00003 0.00019 0.00014 -0.00013 -0.00010 -0.00019 -0.00015 -0.00018 -0.00014 -0.00023 -0.00030 -0.00020 -0.00010 -0.00018 -0.00008 -0.00028 -0.00035 -0.00025 0.00019 0.00022 0.00013 0.00035 0.00038 0.00028 0.00030 0.00033 0.00024 0.00004 0.00001 0.00013 0.00009 3.35962 3.36043 3.38743 3.41743 3.44348 3.44068 3.23622 3.23604 2.97360 2.95317 2.90560 2.05530 2.95324 2.91241 2.05506 2.96090 2.90331 2.95880 2.90356 2.89361 2.04822 2.89570 2.05689 2.05387 2.05784 2.52587 1.79655 1.84655 1.93575 2.09191 1.88298 1.90554 1.78829 1.86397 1.92391 2.09637 1.87427 1.91049 2.01917 2.02047 2.03441 1.82716 1.80800 1.71554 2.01122 2.02263 2.03366 1.83135 1.81273 1.71488 1.84564 2.02023 2.02520 1.98027 1.98101 1.61235 1.95823 1.96121 1.82291 1.80345 1.97961 1.94310 1.79181 1.94812 1.96677 1.93953 1.93244 1.88521 1.96456 1.96873 1.83990 1.84025 1.91987 1.93215 2.16362 2.23807 1.87596 2.16379 2.23703 1.87645 -0.00244 2.21615 -1.99308 -2.21157 0.00702 2.08097 2.00743 -2.05717 0.01679 -2.84392 -0.59832 1.19099 -0.80192 1.44369 -3.05019 1.39169 -2.64589 -0.85659 -2.53001 -0.41342 1.69264 1.73714 -2.42945 -0.32340 -0.44582 1.67078 -2.50636 2.85002 0.60384 -1.18759 0.78957 -1.45660 3.03515 -1.40641 2.63061 0.83917 0.40072 2.47951 -1.67870 2.42228 -1.78212 0.34286 -1.68195 0.39684 2.52182 1.06119 -1.07746 -3.11857 -1.18364 2.96090 0.91979 -3.04209 1.10246 -0.93866 -0.45258 2.79380 1.78632 -1.25049 -2.62257 0.62381 -1.06469 1.07870 3.11918 1.17462 -2.96517 -0.92469 3.03884 -1.10096 0.93952 0.45025 -2.79968 -1.78152 1.25173 2.62206 -0.62788 -1.33223 2.79771 0.71387 2.83638 0.68313 -1.40071 0.70568 -1.44757 2.75177 -2.82383 -0.67324 1.40245 1.37457 -2.75802 -0.68234 -0.72057 1.43003 -2.77748 -0.00143 -3.02872 3.02950 0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.001130 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.484251e-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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 1.7779 1.7784 1.7926 1.8086 1.8221 1.8208 1.7126 1.7125 1.5737 1.5626 1.5376 1.0876 1.5627 1.5411 1.0875 1.5667 1.5363 1.5656 1.5364 1.5312 1.0839 1.5323 1.0884 1.0869 1.089 1.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 10 11 11 14 9 9 9 12 12 15 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 5 5 5 9 9 16 10 10 10 16 16 22 6 6 6 14 14 15 7 7 11 8 8 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 14 19 14 19 19 12 15 20 15 20 20 9 13 17 13 17 17 10 13 18 13 18 18 4 11 12 11 12 12 9 16 21 16 21 21 16 22 23 22 23 23 14 15 24 15 24 24 11 18 18 12 17 17 102.9312 105.7961 110.9032 119.8698 107.8942 109.1732 102.457 106.7938 110.2255 120.1228 107.3943 109.4602 115.6885 115.7641 116.5607 104.6885 103.5918 98.2975 115.2334 115.887 116.5199 104.928 103.8596 98.2613 105.7356 115.7529 116.0444 113.4638 113.5029 92.3822 112.2011 112.3763 104.4476 103.3299 113.4181 111.3243 102.6641 111.6236 112.6858 111.1336 110.7113 108.0141 112.5623 112.797 105.4149 105.4359 110.0046 110.7084 123.9687 128.23 107.4836 123.9771 128.1715 107.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 11 11 11 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 11 11 11 19 19 19 9 9 9 15 15 15 20 20 20 9 9 9 12 12 12 20 20 20 1 1 1 9 9 9 17 17 17 1 1 9 9 13 13 2 2 2 10 10 10 18 18 18 2 2 10 10 13 13 5 5 5 9 9 9 21 21 21 10 10 10 22 22 22 23 23 23 7 7 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 12 15 20 12 15 20 12 15 20 1 13 17 1 13 17 1 13 17 5 16 21 5 16 21 5 16 21 2 13 18 2 13 18 2 13 18 16 22 23 16 22 23 16 22 23 3 4 12 3 4 12 3 4 12 7 18 7 18 7 18 3 4 11 3 4 11 3 4 11 8 17 8 17 8 17 6 15 24 6 15 24 6 15 24 6 14 24 6 14 24 6 14 24 8 12 8 -0.1402 126.9821 -114.1982 -126.724 0.3984 119.218 115.0203 -117.8573 0.9624 -162.9455 -34.2835 68.2414 -45.9481 82.714 -174.7612 79.7437 -151.5942 -49.0693 -144.9727 -23.6905 96.9656 99.5175 -139.2002 -18.5442 -25.5707 95.7116 -143.6324 163.2945 34.6009 -68.0461 45.243 -83.4506 173.9024 -80.5874 150.7189 48.0719 22.969 142.0851 -96.1616 138.7926 -102.0913 19.662 -96.3475 22.7686 144.5218 60.7948 -61.7284 -178.6761 -67.8217 169.6551 52.7074 -174.3054 63.1714 -53.7763 -25.9342 160.0745 102.3419 -71.6493 -150.2671 35.7416 -61.0009 61.7969 178.7111 67.2997 -169.9025 -52.9882 174.1109 -63.0913 53.823 25.8052 -160.4043 -102.0629 71.7275 150.2429 -35.9666 -76.318 160.3145 40.9132 162.5182 39.1507 -80.2506 40.4482 -82.9192 157.6795 -161.8046 -38.5864 80.347 78.7373 -158.0445 -39.1111 -41.3029 81.9153 -159.1513 -0.0846 -173.5332 173.5702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 514 A 496 A 496 832 514 101 101 2752.3363466857 24 24 24 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 -0.0516171294 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.593887 0.000000 3.517399 3.527962 0.000000 3.487298 3.490866 2.870992 0.000000 3.780473 6.687794 4.853478 6.428472 0.000000 5.906290 5.899045 4.391104 6.959964 3.587810 0.000000 3.360911 5.534058 5.597814 4.234280 5.518629 7.727641 0.000000 5.532491 3.359707 5.600104 4.232035 7.019569 7.725580 3.454749 0.000000 2.830444 4.094086 3.250634 4.143670 2.793059 4.067324 3.664465 4.340584 0.000000 4.102463 2.823831 3.253953 4.146652 4.045829 4.062989 4.347929 3.666513 1.573713 0.000000 1.777917 3.976480 2.847544 2.825255 3.803123 5.235035 2.869349 4.004983 1.562633 2.453366 0.000000 3.975044 1.778357 2.851130 2.824975 5.173727 5.231922 4.005757 2.869490 2.445310 1.562697 2.260488 0.000000 2.835007 2.836360 1.792562 1.808560 4.852496 5.248846 3.954678 3.953140 2.477519 2.480672 1.566749 1.565628 0.000000 3.313356 4.944330 3.249262 5.041131 1.822061 2.792714 5.044073 5.811410 1.537563 2.481535 2.683114 3.555706 3.315307 0.000000 4.972122 3.304446 3.273207 5.056177 4.078974 2.797367 5.826945 5.043907 2.500622 1.541126 3.579168 2.689673 3.333152 2.437560 0.000000 4.754480 4.740441 3.769597 5.818052 2.790841 1.820758 6.040558 6.035402 2.407152 2.399699 3.773011 3.766346 4.014434 1.531226 1.532330 0.000000 2.822008 3.930127 4.048849 3.013255 4.878660 6.407088 1.712590 2.747430 2.435209 2.839661 1.536266 2.320126 2.347237 3.899452 4.308148 4.751922 0.000000 3.928692 2.821890 4.049681 3.011349 5.575467 6.406295 2.748191 1.712489 2.833068 2.439840 2.319585 1.536405 2.345846 4.293062 3.907523 4.749690 1.336616 0.000000 3.187999 4.820326 4.322310 4.880679 2.729074 4.659110 3.299220 4.355991 1.087626 2.209270 2.160825 3.155455 3.374977 2.155336 3.225513 2.938134 2.524639 3.083390 0.000000 4.816822 3.181139 4.324819 4.872985 4.497159 4.666275 4.344826 3.288541 2.200580 1.087499 3.149919 2.154240 3.369476 3.211328 2.162043 2.939440 3.072134 2.514378 2.337799 0.000000 3.084308 5.060554 2.597287 4.731268 2.340966 2.854466 5.453473 6.299520 2.205344 3.064610 2.795270 3.783615 3.138679 1.083870 2.877039 2.174046 4.240104 4.671805 3.016311 3.982540 0.000000 5.997605 3.510025 4.236258 5.871825 4.847997 3.178159 6.493046 5.250901 3.382924 2.189991 4.517845 3.295059 4.234874 3.380612 1.088440 2.176098 5.021541 4.424365 3.912366 2.339385 3.910357 0.000000 5.074100 3.074711 2.614281 4.736566 4.612817 2.857101 6.306104 5.450448 3.071139 2.201896 3.794531 2.795056 3.145776 2.862203 1.086860 2.169629 4.677653 4.241304 3.987402 3.020939 2.895027 1.760013 0.000000 5.334894 5.334697 4.792153 6.601751 2.833114 2.356914 6.196846 6.199257 2.804762 2.805541 4.334817 4.335609 4.797773 2.161328 2.171169 1.088960 5.092382 5.093984 2.943875 2.956383 3.042745 2.408063 3.050364 0.000000 C10H6Cl8 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0872,2.3419,1.4558;1.327,-2.8739,-.1411;-.6627,-1.0308,2.1151;2.1348,-.3883,2.1731;-3.0415,2.1634,-.6588;-4.3184,-1.1717,-.3134;2.4615,2.4865,-.9185;3.2299,-.7355,-1.9001;-.697,.6453,-.6698;-.351,-.8232,-1.1172;.4117,.9598,.3855;.9131,-1.1483,-.258;.6781,-.4081,1.1014;-2.1739,.6159,-.2433;-1.637,-1.6553,-.9467;-2.7365,-.5895,-1.0017;1.6983,1.0263,-.4514;1.9957,-.2205,-.8304;-.5779,1.3413,-1.4971;-.0467,-.8364,-2.1612;-2.3113,.5077,.8264;-1.754,-2.3816,-1.7489;-1.6675,-2.1907,-.0014;-2.9536,-.3129,-2.0324; 0.2909346 0.1836276 0.1591633 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= 496 RedAO= T EigKep= 1.12D-06 NBF= 496 NBsUse= 495 1.00D-06 EigRej= 4.59D-07 NBFU= 495 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -4066.57321324525 -4066.57321324510 0.000000000148 -4066.57321325 2 4.056161329868e+03 -1.514530219589e+04 4.270277482643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886899066 LenY= 1886634356 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7328 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.31D-14 1.33D-09 XBig12= 2.07D+02 6.47D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.31D-14 1.33D-09 XBig12= 3.88D+01 2.32D+00. 72 vectors produced by pass 2 Test12= 5.31D-14 1.33D-09 XBig12= 4.57D-01 6.21D-02. 72 vectors produced by pass 3 Test12= 5.31D-14 1.33D-09 XBig12= 3.60D-03 6.38D-03. 72 vectors produced by pass 4 Test12= 5.31D-14 1.33D-09 XBig12= 1.94D-05 4.87D-04. 72 vectors produced by pass 5 Test12= 5.31D-14 1.33D-09 XBig12= 6.34D-08 2.46D-05. 52 vectors produced by pass 6 Test12= 5.31D-14 1.33D-09 XBig12= 1.21D-10 8.13D-07. 3 vectors produced by pass 7 Test12= 5.31D-14 1.33D-09 XBig12= 1.94D-13 3.45D-08. 2 vectors produced by pass 8 Test12= 5.31D-14 1.33D-09 XBig12= 3.09D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 489 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.015 -2.822 306.438 -16.840 6.254 249.784 324.154 -5.701 348.102 -22.890 7.713 281.061 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38835.200S 2023-04-24T22:05:51.000 -101.59034 -101.59028 -101.58211 -101.57527 -101.57469 -101.57390 -101.55183 -101.55020 -10.34334 -10.30525 -10.30280 -10.27578 -10.27495 -10.25749 -10.25277 -10.22621 -10.22044 -10.19057 -9.50460 -9.50455 -9.49734 -9.49007 -9.48952 -9.48871 -9.46654 -9.46483 -7.26951 -7.26946 -7.26231 -7.25944 -7.25937 -7.25875 -7.25870 -7.25528 -7.25444 -7.25360 -7.25169 -7.25162 -7.24445 -7.24423 -7.24403 -7.24387 -7.24324 -7.24308 -7.23097 -7.22915 -7.22133 -7.22125 -7.21972 -7.21957 -0.99921 -0.92566 -0.91251 -0.90842 -0.88153 -0.87849 -0.85121 -0.85019 -0.84825 -0.81194 -0.74991 -0.73426 -0.70434 -0.69588 -0.60741 -0.59492 -0.59052 -0.56466 -0.54647 -0.53499 -0.51092 -0.49480 -0.47274 -0.46993 -0.46822 -0.45912 -0.44218 -0.43799 -0.42534 -0.41791 -0.40013 -0.39333 -0.39203 -0.38557 -0.37776 -0.36864 -0.35903 -0.35413 -0.34807 -0.34391 -0.33777 -0.33532 -0.33252 -0.32803 -0.32467 -0.32222 -0.31382 -0.31086 -0.30988 -0.30514 -0.26913 -0.05853 -0.04974 -0.03131 -0.01556 -0.01123 -0.00472 0.00296 0.00472 0.00853 0.01292 0.01943 0.02699 0.03199 0.04121 0.04368 0.05105 0.05211 0.05431 0.06474 0.06920 0.07025 0.07363 0.07767 0.07961 0.08302 0.08411 0.08800 0.09226 0.09352 0.09857 0.09974 0.10146 0.10364 0.10608 0.10712 0.11400 0.11783 0.12216 0.12424 0.13107 0.13301 0.13351 0.13684 0.14008 0.14129 0.14847 0.14994 0.15361 0.15567 0.15894 0.16722 0.16848 0.17139 0.18080 0.18376 0.18729 0.18987 0.19283 0.19821 0.20056 0.20238 0.20536 0.21001 0.21337 0.21694 0.21878 0.22233 0.22731 0.23492 0.23573 0.23948 0.24150 0.24785 0.25079 0.25569 0.25617 0.26028 0.26242 0.26739 0.27198 0.27719 0.28400 0.28583 0.28983 0.29235 0.29825 0.30555 0.31159 0.31478 0.31970 0.32493 0.33210 0.33786 0.34185 0.35905 0.36680 0.37718 0.39038 0.42131 0.42413 0.43282 0.43641 0.44116 0.44619 0.44788 0.45488 0.45543 0.46504 0.46653 0.47386 0.47798 0.47948 0.48237 0.48704 0.48980 0.49384 0.49540 0.50261 0.50295 0.51288 0.51709 0.52193 0.52952 0.53113 0.53367 0.53883 0.54530 0.55958 0.56524 0.57890 0.58714 0.59100 0.59833 0.60252 0.60464 0.61901 0.62648 0.63331 0.64665 0.65403 0.66012 0.66829 0.67453 0.68412 0.68795 0.68961 0.70528 0.71702 0.72662 0.73820 0.74754 0.75297 0.75922 0.76916 0.78988 0.80444 0.80955 0.82993 0.83467 0.84126 0.84747 0.84867 0.85665 0.85779 0.86792 0.87232 0.87588 0.88403 0.88685 0.89145 0.89690 0.90128 0.91115 0.91259 0.92143 0.92953 0.93186 0.94452 0.94739 0.95142 0.95457 0.96459 0.96680 0.96998 0.97570 0.98625 0.99245 1.00382 1.01837 1.02677 1.04367 1.05032 1.05137 1.06288 1.06802 1.08174 1.10136 1.11651 1.12380 1.12964 1.14237 1.14519 1.15599 1.17661 1.19409 1.20693 1.23223 1.24985 1.25400 1.26685 1.27276 1.27808 1.29574 1.30282 1.31614 1.33179 1.35658 1.36787 1.39025 1.41710 1.41846 1.43522 1.43813 1.46893 1.47714 1.48747 1.51151 1.54002 1.55615 1.57117 1.57981 1.59398 1.60682 1.61139 1.64254 1.65639 1.68386 1.68671 1.70988 1.71651 1.72474 1.75361 1.76841 1.77371 1.78734 1.82020 1.83364 1.83778 1.86725 1.87658 1.88455 1.90686 1.92485 1.92580 1.95956 1.96937 1.99908 2.01763 2.02651 2.03849 2.06989 2.08805 2.10228 2.11047 2.12610 2.15369 2.16505 2.18974 2.19717 2.23155 2.25824 2.26400 2.27066 2.27447 2.28924 2.31467 2.31832 2.32109 2.33664 2.34233 2.34895 2.35627 2.36365 2.36613 2.36890 2.37712 2.38637 2.39340 2.40223 2.41653 2.44257 2.45831 2.50381 2.51461 2.53239 2.54146 2.55664 2.57620 2.59520 2.61748 2.62108 2.65350 2.66831 2.67452 2.68757 2.69784 2.71744 2.75763 2.77222 2.82110 2.84194 2.85850 2.88881 2.90764 2.94099 2.95248 2.98319 2.99476 3.02905 3.06954 3.08279 3.10910 3.12682 3.14158 3.18459 3.23398 3.25293 3.29571 3.32245 3.37283 3.47738 3.57497 3.61393 3.70150 3.72467 3.81006 3.90897 4.00830 4.04032 4.06991 4.18027 4.20456 4.29277 4.37346 9.77444 9.78033 9.80474 9.81999 9.84257 9.84901 9.85710 9.93469 23.44329 23.56467 23.67997 23.73596 23.76575 23.78967 23.83792 23.88259 23.92312 24.14581 25.86254 25.92475 25.94692 25.96028 25.99243 26.01167 26.01430 26.03704 26.06466 26.08698 26.13007 26.13599 26.14963 26.19407 26.23127 26.31196 26.60098 26.65041 26.70630 26.80190 26.82908 26.88589 26.96751 27.03153 215.76980 215.77896 215.80780 215.82003 215.85272 215.86239 215.87100 215.96908 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H 0.006010 0.052498 -0.186402 -0.176995 -0.088487 -0.029274 0.385655 0.403561 -1.013647 -0.733492 1.305041 1.212153 -0.085755 0.496917 -1.278076 -0.094339 -1.050125 -0.574368 0.239535 0.233826 0.255745 0.227369 0.230765 0.261886 -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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C 0.006010 0.052498 -0.186402 -0.176995 -0.088487 -0.029274 0.385655 0.403561 -0.774111 -0.499666 1.305041 1.212153 -0.085755 0.752663 -0.819942 0.167547 -1.050125 -0.574368 -0.00000 4.69664273e-01 -5.16217445e-01 -1.60703869e+00 3.03014753e+02 -2.82164053e+00 3.06437562e+02 -1.68398333e+01 6.25430422e+00 2.49784480e+02 -9.4351 -3.7952 0.0016 0.0027 0.0028 6.0919 45.4007 66.2372 81.2927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3826 66.1573 81.2832 92.1274 106.5751 139.0955 142.2715 160.5317 166.7091 169.2091 175.1859 179.6687 224.7834 243.5583 266.2483 276.7536 313.3467 343.9450 352.0256 363.5118 371.1277 423.5575 452.4017 459.3246 524.1234 541.6480 614.9282 649.3855 667.8858 695.4996 733.0491 757.2273 807.4303 841.3721 872.9850 882.3243 914.2357 925.5219 978.3336 1011.5227 1030.7594 1041.4807 1062.4756 1089.5146 1100.9512 1134.1205 1137.4535 1150.7643 1179.8299 1240.2697 1242.6894 1269.9975 1290.3595 1301.0564 1343.7016 1360.5960 1391.7203 1395.7507 1497.1805 1646.4627 3105.3726 3115.7288 3117.3759 3124.0024 3156.6084 3165.2294 22.1101 22.4027 23.0755 20.8655 23.2698 24.6736 30.2530 21.5591 20.3679 30.8814 32.9400 24.0513 12.7901 14.9328 5.6456 13.2022 6.8215 20.1709 10.4069 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4066.5732132 2.531E-9 2.905E-5 0.1406169 0.1581439 -4066.4150694 -4066.4141252 -4066.4791664 -9.0717355,0.6647179,8.4070176,3.2329269,0.8686417,-1.4223064 C01 [X(C10H6Cl8)] -0.5165161 0.4707401 -1.6066279 -0.1741676 0.1144261 -0.0753658 0.0945704 -0.5581548 0.3186097 -0.0623674 0.3716501 -0.3994075 -0.1871739 0.1539878 0.0127365 0.1941181 -0.8420983 0.0126828 0.0276642 -0.0309004 -0.1361071 -0.7214545 -0.2262222 -0.2685232 -0.2446947 -0.1981504 -0.1791519 -0.3086495 -0.2003896 -0.3939338 -0.6818128 -0.0230069 0.3575473 -0.0357081 -0.0974426 -0.0242557 0.3495198 -0.0355755 -0.4334059 -0.4477419 0.2835316 0.016185 0.3475387 -0.717736 -0.0140082 0.1027622 -0.1280899 -0.2308207 -0.9291434 -0.2112437 -0.0543865 -0.2564788 -0.3022044 -0.0193986 -0.2338875 -0.0691018 -0.259727 -0.2263914 -0.3949201 -0.0825273 -0.3010871 -0.7380125 -0.0933143 -0.1360901 -0.2646258 -0.043011 -0.5370035 0.2638727 -0.403441 0.121938 -0.1226674 0.1107836 -0.4622711 0.2663288 -0.349209 -0.0004764 0.1046761 -0.1287896 0.1084325 -0.2684631 0.0916787 0.022573 0.0865142 -0.0316268 0.0715631 -0.0037044 -0.0284795 0.1001855 -0.1990653 0.0054064 0.032703 0.0456691 0.0740571 0.085423 -0.2703265 0.0555407 -0.2958665 0.7132161 -0.4899095 0.1052014 -0.6612197 0.5665036 0.0063204 -0.2881859 -0.0753714 -0.2434293 1.2742795 -0.0605572 -0.1319479 0.1500581 0.0790313 1.5481989 0.3779166 -0.0871693 0.4111209 0.0330707 0.3310262 -0.0438489 0.3443167 0.9024278 0.3142252 -0.5282539 -0.1005259 -0.5197129 0.9385532 0.0864469 -0.0876002 0.0865466 0.1056495 -0.1270443 -0.0499322 -0.042167 -0.0571238 -0.0024002 -0.080977 0.0062905 0.0799652 0.0779591 1.1709034 0.453605 0.1970467 0.375201 0.2033642 0.0908764 0.2737048 0.0566796 0.2419802 0.0913629 0.5444314 0.0971282 0.5254121 0.8945699 0.275637 0.0188859 0.42762 -0.2117927 0.5896443 -0.3108992 0.5972633 -0.3237938 -0.1583959 -0.2712478 0.6018462 -0.4574119 0.3840349 0.0289938 0.0001575 0.0378811 -0.014944 0.0095696 -0.0400511 0.0010648 -0.0250859 0.0421681 -0.0099861 0.0139174 -0.033033 -0.005938 0.046837 0.0092192 -0.0414065 0.0010615 -0.0314996 0.0825219 0.0496516 0.0130726 0.033771 -0.0251585 -0.0382698 -0.0151378 -0.0163029 0.0438671 0.0263891 -0.0099559 0.0357773 -0.010619 -0.0141706 0.0898618 0.032425 0.1231105 0.0120467 0.0739377 0.0040962 -0.0175095 0.0224116 0.0827766 -0.0348265 -0.0299553 -0.1013422 -0.014231 -0.047088 -0.0476192 -0.0228897 -0.0253038 0.047883 -0.0762613 -0.0214788 -0.0494748 0.0050467 303.9563674|-2.5668769|306.0405172|15.3230275|-7.8086462|249.2399104 -0.000004295 0.000019022 -0.000007046 0.000008456 -0.000023811 -0.000004717 0.000006524 0.000004549 -0.000019429 0.000011750 -0.000008366 -0.000037602 0.000017786 -0.000030987 -0.000011589 -0.000005949 -0.000006634 0.000000951 0.000014796 0.000023360 0.000008967 0.000018485 -0.000004953 0.000014896 0.000019968 0.000051038 -0.000074425 0.000035262 -0.000069567 -0.000025337 0.000030371 -0.000067334 0.000056526 0.000009649 0.000089414 -0.000013868 -0.000038190 0.000014200 0.000086554 -0.000017646 0.000033211 0.000041374 0.000009989 0.000005366 0.000029606 0.000013247 0.000005670 -0.000013156 -0.000051199 -0.000033230 -0.000020072 -0.000060725 -0.000000097 -0.000015745 -0.000010434 -0.000003208 0.000009588 -0.000005480 0.000002228 0.000007614 0.000001756 -0.000001393 0.000003973 0.000004100 -0.000001176 -0.000015126 -0.000003512 0.000009416 -0.000000041 -0.000004711 -0.000006719 -0.000001895 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0188,-2.3028,1.4864;-1.303,2.8668,-.2216;.7515,1.0864,2.0268;-2.0434,.4493,2.1853;3.0464,-2.1886,-.7234;4.3343,1.1533,-.5111;-2.462,-2.5122,-.812;-3.2576,.6814,-1.8622;.7032,-.6686,-.7089;.3448,.787,-1.1877;-.3741,-.9514,.3871;-.8934,1.1381,-.3014;-.6188,.4367,1.0712;2.1921,-.6289,-.327;1.6355,1.622,-1.0789;2.7326,.5537,-1.1357;-1.6848,-1.0402,-.4094;-1.9927,.1956,-.8149;.5596,-1.3877,-1.5122;.0099,.7708,-2.2222;2.3609,-.4903,.7347;1.7293,2.3251,-1.9045;1.6941,2.1842,-.1505;2.9191,.2476,-2.164; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C10H6Cl8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0188,-2.3028,1.4864;-1.303,2.8668,-.2216;.7515,1.0864,2.0268;-2.0434,.4492,2.1853;3.0464,-2.1886,-.7234;4.3343,1.1534,-.5111;-2.462,-2.5122,-.812;-3.2576,.6814,-1.8622;.7032,-.6686,-.7089;.3448,.787,-1.1877;-.3741,-.9514,.3871;-.8934,1.1381,-.3014;-.6188,.4367,1.0712;2.1921,-.6289,-.327;1.6355,1.622,-1.0789;2.7326,.5537,-1.1357;-1.6848,-1.0402,-.4094;-1.9927,.1956,-.8149;.5596,-1.3877,-1.5122;.0099,.7708,-2.2222;2.3609,-.4904,.7347;1.7293,2.3251,-1.9045;1.6941,2.1842,-.1505;2.9191,.2476,-2.164; oldchk=/home/valentin/Almacen/Insecticides/G2/Chlordane-trans/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlordane-trans/ CONF1 water 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 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 832 514 101 101 2752.3363466857 24 24 24 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 -0.0516171294 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.593887 0.000000 3.517399 3.527962 0.000000 3.487298 3.490866 2.870992 0.000000 3.780473 6.687794 4.853478 6.428472 0.000000 5.906290 5.899045 4.391104 6.959964 3.587810 0.000000 3.360911 5.534058 5.597814 4.234280 5.518629 7.727641 0.000000 5.532491 3.359707 5.600104 4.232035 7.019569 7.725580 3.454749 0.000000 2.830444 4.094086 3.250634 4.143670 2.793059 4.067324 3.664465 4.340584 0.000000 4.102463 2.823831 3.253953 4.146652 4.045829 4.062989 4.347929 3.666513 1.573713 0.000000 1.777917 3.976480 2.847544 2.825255 3.803123 5.235035 2.869349 4.004983 1.562633 2.453366 0.000000 3.975044 1.778357 2.851130 2.824975 5.173727 5.231922 4.005757 2.869490 2.445310 1.562697 2.260488 0.000000 2.835007 2.836360 1.792562 1.808560 4.852496 5.248846 3.954678 3.953140 2.477519 2.480672 1.566749 1.565628 0.000000 3.313356 4.944330 3.249262 5.041131 1.822061 2.792714 5.044073 5.811410 1.537563 2.481535 2.683114 3.555706 3.315307 0.000000 4.972122 3.304446 3.273207 5.056177 4.078974 2.797367 5.826945 5.043907 2.500622 1.541126 3.579168 2.689673 3.333152 2.437560 0.000000 4.754480 4.740441 3.769597 5.818052 2.790841 1.820758 6.040558 6.035402 2.407152 2.399699 3.773011 3.766346 4.014434 1.531226 1.532330 0.000000 2.822008 3.930127 4.048849 3.013255 4.878660 6.407088 1.712590 2.747430 2.435209 2.839661 1.536266 2.320126 2.347237 3.899452 4.308148 4.751922 0.000000 3.928692 2.821890 4.049681 3.011349 5.575467 6.406295 2.748191 1.712489 2.833068 2.439840 2.319585 1.536405 2.345846 4.293062 3.907523 4.749690 1.336616 0.000000 3.187999 4.820326 4.322310 4.880679 2.729074 4.659110 3.299220 4.355991 1.087626 2.209270 2.160825 3.155455 3.374977 2.155336 3.225513 2.938134 2.524639 3.083390 0.000000 4.816822 3.181139 4.324819 4.872985 4.497159 4.666275 4.344826 3.288541 2.200580 1.087499 3.149919 2.154240 3.369476 3.211328 2.162043 2.939440 3.072134 2.514378 2.337799 0.000000 3.084308 5.060554 2.597287 4.731268 2.340966 2.854466 5.453473 6.299520 2.205344 3.064610 2.795270 3.783615 3.138679 1.083870 2.877039 2.174046 4.240104 4.671805 3.016311 3.982540 0.000000 5.997605 3.510025 4.236258 5.871825 4.847997 3.178159 6.493046 5.250901 3.382924 2.189991 4.517845 3.295059 4.234874 3.380612 1.088440 2.176098 5.021541 4.424365 3.912366 2.339385 3.910357 0.000000 5.074100 3.074711 2.614281 4.736566 4.612817 2.857101 6.306104 5.450448 3.071139 2.201896 3.794531 2.795056 3.145776 2.862203 1.086860 2.169629 4.677653 4.241304 3.987402 3.020939 2.895027 1.760013 0.000000 5.334894 5.334697 4.792153 6.601751 2.833114 2.356914 6.196846 6.199257 2.804762 2.805541 4.334817 4.335609 4.797773 2.161328 2.171169 1.088960 5.092382 5.093984 2.943875 2.956383 3.042745 2.408063 3.050364 0.000000 C10H6Cl8 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0872,2.3419,1.4558;1.327,-2.8739,-.1411;-.6627,-1.0308,2.1151;2.1348,-.3883,2.1731;-3.0415,2.1634,-.6588;-4.3184,-1.1717,-.3134;2.4615,2.4865,-.9185;3.2299,-.7355,-1.9001;-.697,.6453,-.6698;-.351,-.8232,-1.1172;.4117,.9598,.3855;.9131,-1.1483,-.258;.6781,-.4081,1.1014;-2.1739,.6159,-.2433;-1.637,-1.6553,-.9467;-2.7365,-.5895,-1.0017;1.6983,1.0263,-.4514;1.9957,-.2205,-.8304;-.5779,1.3413,-1.4971;-.0467,-.8364,-2.1612;-2.3113,.5077,.8264;-1.754,-2.3816,-1.7489;-1.6675,-2.1907,-.0014;-2.9536,-.3129,-2.0324; 0.2909346 0.1836276 0.1591633 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= 496 RedAO= T EigKep= 1.12D-06 NBF= 496 NBsUse= 495 1.00D-06 EigRej= 4.59D-07 NBFU= 495 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= 503 503 503 503 503 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -4066.57321324544 -4066.57321324523 0.000000000208 -4066.57321325 2 4.056161329887e+03 -1.514530219599e+04 4.270277482725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886899066 LenY= 1886634356 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. PT712S 2023-04-24T22:07:21.000 -101.59034 -101.59028 -101.58211 -101.57527 -101.57469 -101.57390 -101.55183 -101.55020 -10.34334 -10.30525 -10.30280 -10.27578 -10.27495 -10.25749 -10.25277 -10.22621 -10.22044 -10.19057 -9.50460 -9.50455 -9.49734 -9.49007 -9.48952 -9.48871 -9.46654 -9.46483 -7.26951 -7.26946 -7.26231 -7.25944 -7.25937 -7.25875 -7.25870 -7.25528 -7.25444 -7.25360 -7.25169 -7.25162 -7.24445 -7.24423 -7.24403 -7.24387 -7.24324 -7.24308 -7.23097 -7.22915 -7.22133 -7.22125 -7.21972 -7.21957 -0.99921 -0.92566 -0.91251 -0.90842 -0.88153 -0.87849 -0.85121 -0.85019 -0.84825 -0.81194 -0.74991 -0.73426 -0.70434 -0.69588 -0.60741 -0.59492 -0.59052 -0.56466 -0.54647 -0.53499 -0.51092 -0.49480 -0.47274 -0.46993 -0.46822 -0.45912 -0.44218 -0.43799 -0.42534 -0.41791 -0.40013 -0.39333 -0.39203 -0.38557 -0.37776 -0.36864 -0.35903 -0.35413 -0.34807 -0.34391 -0.33777 -0.33532 -0.33252 -0.32803 -0.32467 -0.32222 -0.31382 -0.31086 -0.30988 -0.30514 -0.26913 -0.05853 -0.04974 -0.03131 -0.01556 -0.01123 -0.00472 0.00296 0.00472 0.00853 0.01292 0.01943 0.02699 0.03199 0.04121 0.04368 0.05105 0.05211 0.05431 0.06474 0.06920 0.07025 0.07363 0.07767 0.07961 0.08302 0.08411 0.08800 0.09226 0.09352 0.09857 0.09974 0.10146 0.10364 0.10608 0.10712 0.11400 0.11783 0.12216 0.12424 0.13107 0.13301 0.13351 0.13684 0.14008 0.14129 0.14847 0.14994 0.15361 0.15567 0.15894 0.16722 0.16848 0.17139 0.18080 0.18376 0.18729 0.18987 0.19283 0.19821 0.20056 0.20238 0.20536 0.21001 0.21337 0.21694 0.21878 0.22233 0.22731 0.23492 0.23573 0.23948 0.24150 0.24785 0.25079 0.25569 0.25617 0.26028 0.26242 0.26739 0.27198 0.27719 0.28400 0.28583 0.28983 0.29235 0.29825 0.30555 0.31159 0.31478 0.31970 0.32493 0.33210 0.33786 0.34185 0.35905 0.36680 0.37718 0.39038 0.42131 0.42413 0.43282 0.43641 0.44116 0.44619 0.44788 0.45488 0.45543 0.46504 0.46653 0.47386 0.47798 0.47948 0.48237 0.48704 0.48980 0.49384 0.49540 0.50261 0.50295 0.51288 0.51709 0.52193 0.52952 0.53113 0.53367 0.53883 0.54530 0.55958 0.56524 0.57890 0.58714 0.59100 0.59833 0.60252 0.60464 0.61901 0.62648 0.63331 0.64665 0.65403 0.66012 0.66829 0.67453 0.68412 0.68795 0.68961 0.70528 0.71702 0.72662 0.73820 0.74754 0.75297 0.75922 0.76916 0.78988 0.80444 0.80955 0.82993 0.83467 0.84126 0.84747 0.84867 0.85665 0.85779 0.86792 0.87232 0.87588 0.88403 0.88685 0.89145 0.89690 0.90128 0.91115 0.91259 0.92143 0.92953 0.93186 0.94452 0.94739 0.95142 0.95457 0.96459 0.96680 0.96998 0.97570 0.98625 0.99245 1.00382 1.01837 1.02677 1.04367 1.05032 1.05137 1.06288 1.06802 1.08174 1.10136 1.11651 1.12380 1.12964 1.14237 1.14519 1.15599 1.17661 1.19409 1.20693 1.23223 1.24985 1.25400 1.26685 1.27276 1.27808 1.29574 1.30282 1.31614 1.33179 1.35658 1.36787 1.39025 1.41710 1.41846 1.43522 1.43813 1.46893 1.47714 1.48747 1.51151 1.54002 1.55615 1.57117 1.57981 1.59398 1.60682 1.61139 1.64254 1.65639 1.68386 1.68671 1.70988 1.71651 1.72474 1.75361 1.76841 1.77371 1.78734 1.82020 1.83364 1.83778 1.86725 1.87658 1.88455 1.90686 1.92485 1.92580 1.95956 1.96937 1.99908 2.01763 2.02651 2.03849 2.06989 2.08805 2.10228 2.11047 2.12610 2.15369 2.16505 2.18974 2.19717 2.23155 2.25824 2.26400 2.27066 2.27447 2.28924 2.31467 2.31832 2.32109 2.33664 2.34233 2.34895 2.35627 2.36365 2.36613 2.36890 2.37712 2.38637 2.39340 2.40223 2.41653 2.44257 2.45831 2.50381 2.51461 2.53239 2.54146 2.55664 2.57620 2.59520 2.61748 2.62108 2.65350 2.66831 2.67452 2.68757 2.69784 2.71744 2.75763 2.77222 2.82110 2.84194 2.85850 2.88881 2.90764 2.94099 2.95248 2.98319 2.99476 3.02905 3.06954 3.08279 3.10910 3.12682 3.14158 3.18459 3.23398 3.25293 3.29571 3.32245 3.37283 3.47738 3.57497 3.61393 3.70150 3.72467 3.81006 3.90897 4.00830 4.04032 4.06991 4.18027 4.20456 4.29277 4.37346 9.77444 9.78033 9.80474 9.81999 9.84257 9.84901 9.85710 9.93469 23.44329 23.56467 23.67997 23.73596 23.76575 23.78967 23.83792 23.88259 23.92312 24.14581 25.86254 25.92475 25.94692 25.96028 25.99243 26.01167 26.01430 26.03704 26.06466 26.08698 26.13007 26.13599 26.14963 26.19407 26.23127 26.31196 26.60098 26.65041 26.70630 26.80190 26.82908 26.88589 26.96751 27.03153 215.76980 215.77896 215.80780 215.82003 215.85272 215.86239 215.87100 215.96908 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H 0.006010 0.052498 -0.186402 -0.176995 -0.088487 -0.029274 0.385655 0.403561 -1.013647 -0.733492 1.305041 1.212152 -0.085755 0.496917 -1.278076 -0.094339 -1.050125 -0.574368 0.239535 0.233826 0.255745 0.227369 0.230765 0.261886 -0.00000 1.1938 -1.3121 -4.0847 4.4532 -179.7343 -166.4580 -156.2274 4.3710 -0.6030 2.0790 -12.2610 1.0152 11.2458 4.3710 -0.6030 2.0790 86.1290 -1.3111 -14.6022 12.3684 -0.1484 4.2866 -7.9227 -3.6639 -2.9341 -3.3329 -5303.4828 -2574.8079 -1643.1119 -14.5106 -66.6188 25.8455 -1.9461 -8.7242 14.2691 -1300.0150 -1064.6805 -702.3658 0.9758 -19.5771 6.8189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-04-24T00:00:00.000 0 Wavefunction Chlordane-trans/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4066.5732132 RMSD=1.006e-09 Dipole=-0.5165161,0.47074,-1.6066279 Quadrupole=-9.0717355,0.6647179,8.4070175,3.2329269,0.8686417,-1.4223064 PG=C01 [X(C10H6Cl8)] 0 -0.0187885425 -2.3027992655 1.4864184112 0 -1.3030082561 2.8668150142 -0.221634638 0 0.7515138612 1.0864019856 2.0268274897 0 -2.0433956986 0.4492500495 2.1853035437 0 3.046411638 -2.1886106891 -0.7234416505 0 4.3342764344 1.1533499324 -0.5111093388 0 -2.4620100526 -2.5122213814 -0.811957269 0 -3.2575976973 0.6814311965 -1.8621551881 0 0.7032270919 -0.6685938715 -0.708913464 0 0.3448000201 0.7870390726 -1.1876984639 0 -0.374094043 -0.9514273852 0.3870816185 0 -0.893417444 1.1381069798 -0.3013627407 0 -0.6188258974 0.4366851563 1.0711527596 0 2.1920661425 -0.6288626544 -0.3269730369 0 1.6355338177 1.6220465017 -1.078889133 0 2.7325627632 0.5537129901 -1.1356952487 0 -1.6847514807 -1.0402180638 -0.4094156175 0 -1.9927327613 0.1956052567 -0.8149161066 0 0.5595828215 -1.3876959098 -1.5121500278 0 0.009948835 0.7707732805 -2.2222337193 0 2.3608878934 -0.490349681 0.7346702806 0 1.7292519365 2.3250539427 -1.9045400496 0 1.6941198554 2.1841643273 -0.1505275188 0 2.9190922462 0.247617056 -2.1639689183 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C10H6Cl8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0188,-2.3028,1.4864;-1.303,2.8668,-.2216;.7515,1.0864,2.0268;-2.0434,.4492,2.1853;3.0464,-2.1886,-.7234;4.3343,1.1534,-.5111;-2.462,-2.5122,-.812;-3.2576,.6814,-1.8622;.7032,-.6686,-.7089;.3448,.787,-1.1877;-.3741,-.9514,.3871;-.8934,1.1381,-.3014;-.6188,.4367,1.0712;2.1921,-.6289,-.327;1.6355,1.622,-1.0789;2.7326,.5537,-1.1357;-1.6848,-1.0402,-.4094;-1.9927,.1956,-.8149;.5596,-1.3877,-1.5122;.0099,.7708,-2.2222;2.3609,-.4904,.7347;1.7293,2.3251,-1.9045;1.6941,2.1842,-.1505;2.9191,.2476,-2.164; oldchk=/home/valentin/Almacen/Insecticides/G2/Chlordane-trans/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Chlordane-trans/ CONF1 water 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 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 832 514 101 101 2752.3363466857 24 24 24 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 -0.0516171294 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.593887 0.000000 3.517399 3.527962 0.000000 3.487298 3.490866 2.870992 0.000000 3.780473 6.687794 4.853478 6.428472 0.000000 5.906290 5.899045 4.391104 6.959964 3.587810 0.000000 3.360911 5.534058 5.597814 4.234280 5.518629 7.727641 0.000000 5.532491 3.359707 5.600104 4.232035 7.019569 7.725580 3.454749 0.000000 2.830444 4.094086 3.250634 4.143670 2.793059 4.067324 3.664465 4.340584 0.000000 4.102463 2.823831 3.253953 4.146652 4.045829 4.062989 4.347929 3.666513 1.573713 0.000000 1.777917 3.976480 2.847544 2.825255 3.803123 5.235035 2.869349 4.004983 1.562633 2.453366 0.000000 3.975044 1.778357 2.851130 2.824975 5.173727 5.231922 4.005757 2.869490 2.445310 1.562697 2.260488 0.000000 2.835007 2.836360 1.792562 1.808560 4.852496 5.248846 3.954678 3.953140 2.477519 2.480672 1.566749 1.565628 0.000000 3.313356 4.944330 3.249262 5.041131 1.822061 2.792714 5.044073 5.811410 1.537563 2.481535 2.683114 3.555706 3.315307 0.000000 4.972122 3.304446 3.273207 5.056177 4.078974 2.797367 5.826945 5.043907 2.500622 1.541126 3.579168 2.689673 3.333152 2.437560 0.000000 4.754480 4.740441 3.769597 5.818052 2.790841 1.820758 6.040558 6.035402 2.407152 2.399699 3.773011 3.766346 4.014434 1.531226 1.532330 0.000000 2.822008 3.930127 4.048849 3.013255 4.878660 6.407088 1.712590 2.747430 2.435209 2.839661 1.536266 2.320126 2.347237 3.899452 4.308148 4.751922 0.000000 3.928692 2.821890 4.049681 3.011349 5.575467 6.406295 2.748191 1.712489 2.833068 2.439840 2.319585 1.536405 2.345846 4.293062 3.907523 4.749690 1.336616 0.000000 3.187999 4.820326 4.322310 4.880679 2.729074 4.659110 3.299220 4.355991 1.087626 2.209270 2.160825 3.155455 3.374977 2.155336 3.225513 2.938134 2.524639 3.083390 0.000000 4.816822 3.181139 4.324819 4.872985 4.497159 4.666275 4.344826 3.288541 2.200580 1.087499 3.149919 2.154240 3.369476 3.211328 2.162043 2.939440 3.072134 2.514378 2.337799 0.000000 3.084308 5.060554 2.597287 4.731268 2.340966 2.854466 5.453473 6.299520 2.205344 3.064610 2.795270 3.783615 3.138679 1.083870 2.877039 2.174046 4.240104 4.671805 3.016311 3.982540 0.000000 5.997605 3.510025 4.236258 5.871825 4.847997 3.178159 6.493046 5.250901 3.382924 2.189991 4.517845 3.295059 4.234874 3.380612 1.088440 2.176098 5.021541 4.424365 3.912366 2.339385 3.910357 0.000000 5.074100 3.074711 2.614281 4.736566 4.612817 2.857101 6.306104 5.450448 3.071139 2.201896 3.794531 2.795056 3.145776 2.862203 1.086860 2.169629 4.677653 4.241304 3.987402 3.020939 2.895027 1.760013 0.000000 5.334894 5.334697 4.792153 6.601751 2.833114 2.356914 6.196846 6.199257 2.804762 2.805541 4.334817 4.335609 4.797773 2.161328 2.171169 1.088960 5.092382 5.093984 2.943875 2.956383 3.042745 2.408063 3.050364 0.000000 C10H6Cl8 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0872,2.3419,1.4558;1.327,-2.8739,-.1411;-.6627,-1.0308,2.1151;2.1348,-.3883,2.1731;-3.0415,2.1634,-.6588;-4.3184,-1.1717,-.3134;2.4615,2.4865,-.9185;3.2299,-.7355,-1.9001;-.697,.6453,-.6698;-.351,-.8232,-1.1172;.4117,.9598,.3855;.9131,-1.1483,-.258;.6781,-.4081,1.1014;-2.1739,.6159,-.2433;-1.637,-1.6553,-.9467;-2.7365,-.5895,-1.0017;1.6983,1.0263,-.4514;1.9957,-.2205,-.8304;-.5779,1.3413,-1.4971;-.0467,-.8364,-2.1612;-2.3113,.5077,.8264;-1.754,-2.3816,-1.7489;-1.6675,-2.1907,-.0014;-2.9536,-.3129,-2.0324; 0.2909346 0.1836276 0.1591633 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= 496 RedAO= T EigKep= 1.12D-06 NBF= 496 NBsUse= 495 1.00D-06 EigRej= 4.59D-07 NBFU= 495 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= 503 503 503 503 503 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -4066.57321324546 -4066.57321324501 0.000000000445 -4066.57321325 2 4.056161329887e+03 -1.514530219599e+04 4.270277482725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886899066 LenY= 1886634356 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 4.7790 259.44 0.0021 0.000 101 102 0.69899 -4066.39758871 2 Singlet-A 5.5659 222.76 0.0051 0.000 101 104 0.69265 3 Singlet-A 5.6228 220.50 0.1841 0.000 101 103 0.68414 4 Singlet-A 6.0068 206.41 0.0002 0.000 96 102 -0.15089 97 102 0.50817 98 102 -0.25161 99 102 -0.11167 100 102 0.33512 5 Singlet-A 6.0840 203.79 0.0057 0.000 95 102 -0.14748 96 102 0.21585 97 102 -0.32495 100 102 0.45493 101 105 -0.20071 101 106 0.20788 6 Singlet-A 6.1335 202.14 0.0107 0.000 95 102 0.17986 98 102 0.42116 100 102 0.37061 101 105 0.26101 101 106 -0.21752 7 Singlet-A 6.1858 200.43 0.0236 0.000 97 102 -0.15306 98 102 -0.37488 99 102 0.19650 101 105 0.45110 101 106 -0.22318 8 Singlet-A 6.2802 197.42 0.0216 0.000 95 102 0.15748 97 103 0.18153 99 102 0.45054 100 103 0.11417 101 105 -0.28279 101 106 -0.30786 9 Singlet-A 6.2950 196.96 0.0082 0.000 95 102 0.14606 96 103 -0.11156 97 103 0.38051 98 103 -0.17504 99 103 -0.10500 100 103 0.24567 101 105 0.26666 101 106 0.34457 10 Singlet-A 6.3038 196.68 0.0068 0.000 97 102 0.13774 97 103 -0.24141 98 102 0.18199 98 103 0.14670 99 102 0.46057 101 106 0.30388 PT20640.400S 2023-04-24T22:50:24.000 -101.59034 -101.59028 -101.58211 -101.57527 -101.57469 -101.57390 -101.55183 -101.55020 -10.34334 -10.30525 -10.30280 -10.27578 -10.27495 -10.25749 -10.25277 -10.22621 -10.22044 -10.19057 -9.50460 -9.50455 -9.49734 -9.49007 -9.48952 -9.48871 -9.46654 -9.46483 -7.26951 -7.26946 -7.26231 -7.25944 -7.25937 -7.25875 -7.25870 -7.25528 -7.25444 -7.25360 -7.25169 -7.25162 -7.24445 -7.24423 -7.24403 -7.24387 -7.24324 -7.24308 -7.23097 -7.22915 -7.22133 -7.22125 -7.21972 -7.21957 -0.99921 -0.92566 -0.91251 -0.90842 -0.88153 -0.87849 -0.85121 -0.85019 -0.84825 -0.81194 -0.74991 -0.73426 -0.70434 -0.69588 -0.60741 -0.59492 -0.59052 -0.56466 -0.54647 -0.53499 -0.51092 -0.49480 -0.47274 -0.46993 -0.46822 -0.45912 -0.44218 -0.43799 -0.42534 -0.41791 -0.40013 -0.39333 -0.39203 -0.38557 -0.37776 -0.36864 -0.35903 -0.35413 -0.34807 -0.34391 -0.33777 -0.33532 -0.33252 -0.32803 -0.32467 -0.32222 -0.31382 -0.31086 -0.30988 -0.30514 -0.26913 -0.05853 -0.04974 -0.03131 -0.01556 -0.01123 -0.00472 0.00296 0.00472 0.00853 0.01292 0.01943 0.02699 0.03199 0.04121 0.04368 0.05105 0.05211 0.05431 0.06474 0.06920 0.07025 0.07363 0.07767 0.07961 0.08302 0.08411 0.08800 0.09226 0.09352 0.09857 0.09974 0.10146 0.10364 0.10608 0.10712 0.11400 0.11783 0.12216 0.12424 0.13107 0.13301 0.13351 0.13684 0.14008 0.14129 0.14847 0.14994 0.15361 0.15567 0.15894 0.16722 0.16848 0.17139 0.18080 0.18376 0.18729 0.18987 0.19283 0.19821 0.20056 0.20238 0.20536 0.21001 0.21337 0.21694 0.21878 0.22233 0.22731 0.23492 0.23573 0.23948 0.24150 0.24785 0.25079 0.25569 0.25617 0.26028 0.26242 0.26739 0.27198 0.27719 0.28400 0.28583 0.28983 0.29235 0.29825 0.30555 0.31159 0.31478 0.31970 0.32493 0.33210 0.33786 0.34185 0.35905 0.36680 0.37718 0.39038 0.42131 0.42413 0.43282 0.43641 0.44116 0.44619 0.44788 0.45488 0.45543 0.46504 0.46653 0.47386 0.47798 0.47948 0.48237 0.48704 0.48980 0.49384 0.49540 0.50261 0.50295 0.51288 0.51709 0.52193 0.52952 0.53113 0.53367 0.53883 0.54530 0.55958 0.56524 0.57890 0.58714 0.59100 0.59833 0.60252 0.60464 0.61901 0.62648 0.63331 0.64665 0.65403 0.66012 0.66829 0.67453 0.68412 0.68795 0.68961 0.70528 0.71702 0.72662 0.73820 0.74754 0.75297 0.75922 0.76916 0.78988 0.80444 0.80955 0.82993 0.83467 0.84126 0.84747 0.84867 0.85665 0.85779 0.86792 0.87232 0.87588 0.88403 0.88685 0.89145 0.89690 0.90128 0.91115 0.91259 0.92143 0.92953 0.93186 0.94452 0.94739 0.95142 0.95457 0.96459 0.96680 0.96998 0.97570 0.98625 0.99245 1.00382 1.01837 1.02677 1.04367 1.05032 1.05137 1.06288 1.06802 1.08174 1.10136 1.11651 1.12380 1.12964 1.14237 1.14519 1.15599 1.17661 1.19409 1.20693 1.23223 1.24985 1.25400 1.26685 1.27276 1.27808 1.29574 1.30282 1.31614 1.33179 1.35658 1.36787 1.39025 1.41710 1.41846 1.43522 1.43813 1.46893 1.47714 1.48747 1.51151 1.54002 1.55615 1.57117 1.57981 1.59398 1.60682 1.61139 1.64254 1.65639 1.68386 1.68671 1.70988 1.71651 1.72474 1.75361 1.76841 1.77371 1.78734 1.82020 1.83364 1.83778 1.86725 1.87658 1.88455 1.90686 1.92485 1.92580 1.95956 1.96937 1.99908 2.01763 2.02651 2.03849 2.06989 2.08805 2.10228 2.11047 2.12610 2.15369 2.16505 2.18974 2.19717 2.23155 2.25824 2.26400 2.27066 2.27447 2.28924 2.31467 2.31832 2.32109 2.33664 2.34233 2.34895 2.35627 2.36365 2.36613 2.36890 2.37712 2.38637 2.39340 2.40223 2.41653 2.44257 2.45831 2.50381 2.51461 2.53239 2.54146 2.55664 2.57620 2.59520 2.61748 2.62108 2.65350 2.66831 2.67452 2.68757 2.69784 2.71744 2.75763 2.77222 2.82110 2.84194 2.85850 2.88881 2.90764 2.94099 2.95248 2.98319 2.99476 3.02905 3.06954 3.08279 3.10910 3.12682 3.14158 3.18459 3.23398 3.25293 3.29571 3.32245 3.37283 3.47738 3.57497 3.61393 3.70150 3.72467 3.81006 3.90897 4.00830 4.04032 4.06991 4.18027 4.20456 4.29277 4.37346 9.77444 9.78033 9.80474 9.81999 9.84257 9.84901 9.85710 9.93469 23.44329 23.56467 23.67997 23.73596 23.76575 23.78967 23.83792 23.88259 23.92312 24.14581 25.86254 25.92475 25.94692 25.96028 25.99243 26.01167 26.01430 26.03704 26.06466 26.08698 26.13007 26.13599 26.14963 26.19407 26.23127 26.31196 26.60098 26.65041 26.70630 26.80190 26.82908 26.88589 26.96751 27.03153 215.76980 215.77896 215.80780 215.82003 215.85272 215.86239 215.87100 215.96908 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H 0.006010 0.052498 -0.186402 -0.176995 -0.088487 -0.029274 0.385655 0.403561 -1.013647 -0.733492 1.305041 1.212152 -0.085755 0.496917 -1.278076 -0.094339 -1.050125 -0.574367 0.239535 0.233826 0.255745 0.227369 0.230765 0.261886 -0.00000 1.1938 -1.3121 -4.0847 4.4532 -179.7343 -166.4580 -156.2274 4.3710 -0.6030 2.0790 -12.2610 1.0152 11.2458 4.3710 -0.6030 2.0790 86.1290 -1.3111 -14.6022 12.3684 -0.1484 4.2866 -7.9227 -3.6639 -2.9341 -3.3329 -5303.4828 -2574.8079 -1643.1119 -14.5106 -66.6188 25.8455 -1.9461 -8.7242 14.2691 -1300.0150 -1064.6805 -702.3658 0.9758 -19.5771 6.8189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-04-24T00:00:00.000 0 Electronicspectrum Chlordane-trans/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4066.5732132 RMSD=8.492e-10 PG=C01 [X(C10H6Cl8)] 0 -0.0187885425 -2.3027992655 1.4864184112 0 -1.3030082561 2.8668150142 -0.221634638 0 0.7515138612 1.0864019856 2.0268274897 0 -2.0433956986 0.4492500495 2.1853035437 0 3.046411638 -2.1886106891 -0.7234416505 0 4.3342764344 1.1533499324 -0.5111093388 0 -2.4620100526 -2.5122213814 -0.811957269 0 -3.2575976973 0.6814311965 -1.8621551881 0 0.7032270919 -0.6685938715 -0.708913464 0 0.3448000201 0.7870390726 -1.1876984639 0 -0.374094043 -0.9514273852 0.3870816185 0 -0.893417444 1.1381069798 -0.3013627407 0 -0.6188258974 0.4366851563 1.0711527596 0 2.1920661425 -0.6288626544 -0.3269730369 0 1.6355338177 1.6220465017 -1.078889133 0 2.7325627632 0.5537129901 -1.1356952487 0 -1.6847514807 -1.0402180638 -0.4094156175 0 -1.9927327613 0.1956052567 -0.8149161066 0 0.5595828215 -1.3876959098 -1.5121500278 0 0.009948835 0.7707732805 -2.2222337193 0 2.3608878934 -0.490349681 0.7346702806 0 1.7292519365 2.3250539427 -1.9045400496 0 1.6941198554 2.1841643273 -0.1505275188 0 2.9190922462 0.247617056 -2.1639689183 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C10H6Cl8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0188,-2.3028,1.4864;-1.303,2.8668,-.2216;.7515,1.0864,2.0268;-2.0434,.4492,2.1853;3.0464,-2.1886,-.7234;4.3343,1.1534,-.5111;-2.462,-2.5122,-.812;-3.2576,.6814,-1.8622;.7032,-.6686,-.7089;.3448,.787,-1.1877;-.3741,-.9514,.3871;-.8934,1.1381,-.3014;-.6188,.4367,1.0712;2.1921,-.6289,-.327;1.6355,1.622,-1.0789;2.7326,.5537,-1.1357;-1.6848,-1.0402,-.4094;-1.9927,.1956,-.8149;.5596,-1.3877,-1.5122;.0099,.7708,-2.2222;2.3609,-.4904,.7347;1.7293,2.3251,-1.9045;1.6941,2.1842,-.1505;2.9191,.2476,-2.164; oldchk=/home/valentin/Almacen/Insecticides/G2/Chlordane-trans/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlordane-trans/ CONF1 water 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 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 928 A 820 A 820 1246 928 101 101 2752.3363466857 24 24 24 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 -0.0516171294 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.593887 0.000000 3.517399 3.527962 0.000000 3.487298 3.490866 2.870992 0.000000 3.780473 6.687794 4.853478 6.428472 0.000000 5.906290 5.899045 4.391104 6.959964 3.587810 0.000000 3.360911 5.534058 5.597814 4.234280 5.518629 7.727641 0.000000 5.532491 3.359707 5.600104 4.232035 7.019569 7.725580 3.454749 0.000000 2.830444 4.094086 3.250634 4.143670 2.793059 4.067324 3.664465 4.340584 0.000000 4.102463 2.823831 3.253953 4.146652 4.045829 4.062989 4.347929 3.666513 1.573713 0.000000 1.777917 3.976480 2.847544 2.825255 3.803123 5.235035 2.869349 4.004983 1.562633 2.453366 0.000000 3.975044 1.778357 2.851130 2.824975 5.173727 5.231922 4.005757 2.869490 2.445310 1.562697 2.260488 0.000000 2.835007 2.836360 1.792562 1.808560 4.852496 5.248846 3.954678 3.953140 2.477519 2.480672 1.566749 1.565628 0.000000 3.313356 4.944330 3.249262 5.041131 1.822061 2.792714 5.044073 5.811410 1.537563 2.481535 2.683114 3.555706 3.315307 0.000000 4.972122 3.304446 3.273207 5.056177 4.078974 2.797367 5.826945 5.043907 2.500622 1.541126 3.579168 2.689673 3.333152 2.437560 0.000000 4.754480 4.740441 3.769597 5.818052 2.790841 1.820758 6.040558 6.035402 2.407152 2.399699 3.773011 3.766346 4.014434 1.531226 1.532330 0.000000 2.822008 3.930127 4.048849 3.013255 4.878660 6.407088 1.712590 2.747430 2.435209 2.839661 1.536266 2.320126 2.347237 3.899452 4.308148 4.751922 0.000000 3.928692 2.821890 4.049681 3.011349 5.575467 6.406295 2.748191 1.712489 2.833068 2.439840 2.319585 1.536405 2.345846 4.293062 3.907523 4.749690 1.336616 0.000000 3.187999 4.820326 4.322310 4.880679 2.729074 4.659110 3.299220 4.355991 1.087626 2.209270 2.160825 3.155455 3.374977 2.155336 3.225513 2.938134 2.524639 3.083390 0.000000 4.816822 3.181139 4.324819 4.872985 4.497159 4.666275 4.344826 3.288541 2.200580 1.087499 3.149919 2.154240 3.369476 3.211328 2.162043 2.939440 3.072134 2.514378 2.337799 0.000000 3.084308 5.060554 2.597287 4.731268 2.340966 2.854466 5.453473 6.299520 2.205344 3.064610 2.795270 3.783615 3.138679 1.083870 2.877039 2.174046 4.240104 4.671805 3.016311 3.982540 0.000000 5.997605 3.510025 4.236258 5.871825 4.847997 3.178159 6.493046 5.250901 3.382924 2.189991 4.517845 3.295059 4.234874 3.380612 1.088440 2.176098 5.021541 4.424365 3.912366 2.339385 3.910357 0.000000 5.074100 3.074711 2.614281 4.736566 4.612817 2.857101 6.306104 5.450448 3.071139 2.201896 3.794531 2.795056 3.145776 2.862203 1.086860 2.169629 4.677653 4.241304 3.987402 3.020939 2.895027 1.760013 0.000000 5.334894 5.334697 4.792153 6.601751 2.833114 2.356914 6.196846 6.199257 2.804762 2.805541 4.334817 4.335609 4.797773 2.161328 2.171169 1.088960 5.092382 5.093984 2.943875 2.956383 3.042745 2.408063 3.050364 0.000000 C10H6Cl8 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 0 403.7309999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0872,2.3419,1.4558;1.327,-2.8739,-.1411;-.6627,-1.0308,2.1151;2.1348,-.3883,2.1731;-3.0415,2.1634,-.6588;-4.3184,-1.1717,-.3134;2.4615,2.4865,-.9185;3.2299,-.7355,-1.9001;-.697,.6453,-.6698;-.351,-.8232,-1.1172;.4117,.9598,.3855;.9131,-1.1483,-.258;.6781,-.4081,1.1014;-2.1739,.6159,-.2433;-1.637,-1.6553,-.9467;-2.7365,-.5895,-1.0017;1.6983,1.0263,-.4514;1.9957,-.2205,-.8304;-.5779,1.3413,-1.4971;-.0467,-.8364,-2.1612;-2.3113,.5077,.8264;-1.754,-2.3816,-1.7489;-1.6675,-2.1907,-.0014;-2.9536,-.3129,-2.0324; 0.2909346 0.1836276 0.1591633 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= 820 RedAO= T EigKep= 1.17D-06 NBF= 820 NBsUse= 817 1.00D-06 EigRej= 9.31D-07 NBFU= 817 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= 912 911 911 912 912 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -4066.57447727828 -4066.63293836177 -0.058461083485 -4066.63090629313 0.002032068644 -4066.63388224861 -0.002975955480 -4066.63393489780 -0.000052649193 -4066.63393883950 -0.000003941696 -4066.63393977360 -0.000000934102 -4066.63393978713 -0.000000013533 -4066.63393979205 -0.000000004924 -4066.63393979255 -0.000000000499 -4066.63393979233 0.000000000228 -4066.63393979185 0.000000000471 -4066.63393979 12 4.055998986218e+03 -1.514574720281e+04 4.270824106665e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1885698910 LenY= 1884836798 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. PT22095S 2023-04-24T23:36:27.000 -101.58740 -101.58735 -101.57897 -101.57269 -101.57186 -101.57111 -101.55000 -101.54842 -10.33973 -10.30142 -10.29905 -10.27232 -10.27154 -10.25468 -10.25036 -10.22330 -10.21775 -10.18839 -9.50185 -9.50179 -9.49445 -9.48778 -9.48704 -9.48627 -9.46497 -9.46330 -7.26598 -7.26593 -7.25865 -7.25709 -7.25703 -7.25642 -7.25637 -7.25218 -7.25118 -7.25039 -7.24921 -7.24913 -7.24255 -7.24235 -7.24192 -7.24177 -7.24117 -7.24102 -7.22869 -7.22693 -7.22009 -7.22002 -7.21852 -7.21840 -0.99399 -0.92113 -0.90888 -0.90440 -0.87773 -0.87474 -0.84775 -0.84711 -0.84551 -0.80908 -0.74726 -0.73129 -0.70136 -0.69315 -0.60505 -0.59224 -0.58769 -0.56148 -0.54346 -0.53195 -0.50843 -0.49220 -0.46989 -0.46690 -0.46555 -0.45635 -0.43889 -0.43525 -0.42296 -0.41585 -0.39790 -0.39168 -0.39001 -0.38357 -0.37610 -0.36740 -0.35757 -0.35285 -0.34661 -0.34286 -0.33635 -0.33408 -0.33126 -0.32703 -0.32349 -0.32133 -0.31246 -0.30979 -0.30932 -0.30419 -0.26748 -0.05795 -0.05059 -0.03202 -0.01615 -0.01239 -0.00609 0.00217 0.00420 0.00745 0.01136 0.01779 0.02449 0.02923 0.03978 0.04203 0.04856 0.04960 0.05249 0.06265 0.06557 0.06886 0.07089 0.07475 0.07685 0.07938 0.08040 0.08506 0.08732 0.09036 0.09557 0.09725 0.09840 0.09966 0.10140 0.10426 0.11009 0.11448 0.11862 0.11923 0.12580 0.12716 0.12953 0.13097 0.13340 0.13863 0.14289 0.14480 0.14729 0.14857 0.15222 0.16023 0.16309 0.16588 0.17048 0.17783 0.17961 0.18383 0.18507 0.18910 0.19288 0.19500 0.19931 0.20190 0.20544 0.20785 0.20977 0.21646 0.21837 0.22172 0.22265 0.22815 0.23030 0.23742 0.24015 0.24124 0.24544 0.24671 0.25396 0.25466 0.26259 0.26533 0.26818 0.27049 0.27550 0.27674 0.28017 0.28361 0.28670 0.29046 0.29271 0.29887 0.30094 0.30100 0.30546 0.31280 0.31495 0.32498 0.32738 0.33075 0.33285 0.33584 0.33755 0.33972 0.34370 0.34528 0.35306 0.35353 0.35622 0.36061 0.36149 0.36612 0.37044 0.37612 0.37935 0.38230 0.38554 0.38872 0.39106 0.39502 0.39953 0.40464 0.40551 0.40953 0.41179 0.41542 0.41629 0.41831 0.42403 0.42928 0.43605 0.44255 0.44454 0.44821 0.45366 0.45823 0.46075 0.46673 0.47355 0.48454 0.48810 0.49309 0.49957 0.50330 0.50819 0.50976 0.51127 0.51547 0.52612 0.53338 0.53652 0.54689 0.55191 0.55643 0.55821 0.56022 0.56780 0.57601 0.58055 0.58698 0.58981 0.59072 0.60034 0.60277 0.60738 0.61071 0.61671 0.62025 0.63175 0.63350 0.64025 0.64229 0.64672 0.65837 0.66066 0.66972 0.67762 0.68295 0.69750 0.70037 0.70687 0.71281 0.71505 0.71922 0.72054 0.72969 0.73454 0.74520 0.74739 0.75249 0.76233 0.76938 0.77922 0.78118 0.78822 0.80036 0.80881 0.82167 0.82635 0.83106 0.84264 0.85872 0.86303 0.86501 0.87478 0.87986 0.88418 0.89782 0.90196 0.91779 0.92062 0.93141 0.94811 0.95355 0.97202 0.98029 0.98300 0.99543 0.99797 1.01715 1.02486 1.02805 1.04366 1.05434 1.06129 1.06413 1.07240 1.08173 1.08577 1.09736 1.10175 1.10556 1.10800 1.11494 1.11959 1.12755 1.13105 1.13352 1.13931 1.14147 1.14729 1.14943 1.15579 1.15635 1.16208 1.16659 1.16934 1.17498 1.17802 1.17852 1.18339 1.18668 1.19408 1.19538 1.19922 1.20139 1.20764 1.21298 1.21953 1.22352 1.23096 1.23732 1.24320 1.24702 1.25162 1.25923 1.26615 1.27572 1.28800 1.29457 1.30185 1.30409 1.30546 1.31211 1.31650 1.32425 1.32486 1.34363 1.34532 1.34840 1.36079 1.36562 1.37100 1.37989 1.38486 1.39061 1.39724 1.40531 1.41600 1.41882 1.42564 1.43235 1.43972 1.45160 1.46123 1.46206 1.46845 1.47139 1.48394 1.48985 1.49272 1.50262 1.50822 1.51290 1.52187 1.53609 1.54471 1.55433 1.56202 1.56524 1.57328 1.58288 1.58922 1.59876 1.60436 1.62455 1.63828 1.64696 1.65004 1.66142 1.67126 1.68379 1.69786 1.70776 1.72702 1.72878 1.73644 1.73936 1.75660 1.76205 1.76577 1.78618 1.81622 1.81984 1.82950 1.83559 1.84882 1.85037 1.86946 1.88028 1.89127 1.91579 1.92900 1.94003 1.94364 1.95462 1.97263 1.98113 1.98937 1.99538 2.01167 2.01648 2.03011 2.03875 2.04067 2.04779 2.05892 2.06089 2.06531 2.06957 2.07288 2.08390 2.08771 2.09312 2.10056 2.11021 2.11441 2.11747 2.12673 2.13461 2.14380 2.14825 2.15859 2.16035 2.17152 2.17337 2.17754 2.18354 2.18777 2.19761 2.20510 2.22015 2.22857 2.23637 2.24894 2.25511 2.26084 2.26271 2.26987 2.27740 2.27991 2.28784 2.29775 2.30141 2.31459 2.32158 2.32630 2.33685 2.34916 2.35530 2.36018 2.36935 2.38109 2.39623 2.39969 2.40452 2.41000 2.41693 2.42439 2.43539 2.44273 2.45281 2.46867 2.47336 2.47856 2.48848 2.49145 2.49835 2.51271 2.51741 2.53068 2.53421 2.54285 2.55322 2.56739 2.58040 2.59858 2.61990 2.62546 2.62707 2.64127 2.64845 2.65949 2.67310 2.70105 2.71502 2.72337 2.73695 2.74238 2.75814 2.77253 2.79937 2.81856 2.84019 2.86038 2.87304 2.88460 2.90536 2.91234 2.92193 2.94006 2.94816 2.95770 2.97339 2.98623 2.99236 3.01783 3.01944 3.03585 3.04080 3.05316 3.06889 3.07626 3.09762 3.10446 3.11049 3.12667 3.13790 3.14160 3.15295 3.15831 3.16304 3.18815 3.20189 3.21678 3.21977 3.23964 3.25493 3.25866 3.27457 3.28304 3.29139 3.31614 3.32095 3.32717 3.33247 3.34869 3.37065 3.39693 3.39848 3.40389 3.41765 3.44092 3.45554 3.46539 3.47957 3.49309 3.51164 3.52708 3.54221 3.55298 3.57135 3.58269 3.59550 3.59970 3.61281 3.64083 3.66519 3.71332 3.72667 3.76411 3.78884 3.79902 3.83166 3.84011 3.85204 3.88333 3.90510 3.92462 3.95290 3.97136 3.97693 3.98893 4.02258 4.03364 4.04609 4.07737 4.08697 4.09216 4.11675 4.12198 4.14170 4.18460 4.19520 4.20750 4.22616 4.25348 4.26641 4.27549 4.31642 4.36784 4.37963 4.39721 4.45729 4.49341 4.49979 4.51758 4.55762 4.56749 4.57917 4.60931 4.62366 4.65467 4.70115 4.72442 4.73738 4.74750 4.78100 4.80737 4.86557 4.87773 4.90988 4.96732 4.98345 5.05089 5.06576 5.10247 5.14601 5.15811 5.16289 5.17753 5.18059 5.18118 5.19633 5.19910 5.20563 5.21072 5.21628 5.22137 5.22626 5.23670 5.24159 5.24885 5.25061 5.26683 5.27536 5.29108 5.29423 5.30159 5.31851 5.32947 5.33349 5.34093 5.34681 5.35619 5.37258 5.39181 5.39569 5.42842 5.43702 5.49985 5.51196 5.59132 5.65214 5.67368 5.67947 5.69554 5.72886 5.75086 5.77196 5.82522 5.83208 5.85994 5.86558 5.90266 5.94585 6.12880 7.13368 7.14617 7.17726 7.21660 7.22898 7.24097 7.26605 7.26760 7.29429 7.33103 7.33863 7.39899 7.40988 7.46674 7.49222 7.50049 7.51645 7.53452 7.54457 7.55722 7.59052 7.60248 7.61082 7.69951 7.70058 7.73835 7.75481 7.77578 7.78955 7.83537 7.84959 7.89501 7.94193 8.00870 8.02956 8.10554 8.12293 8.19338 8.20852 8.29082 8.32483 8.38031 8.40108 8.45551 8.47571 8.55753 8.64398 8.91231 8.96429 9.19937 10.04781 10.05588 10.07304 10.11256 10.14130 10.18783 10.19787 10.25256 23.92823 24.18342 24.22297 24.33965 24.40857 24.45542 24.47643 24.48994 24.51942 25.65229 26.15704 26.24262 26.35014 26.42127 26.46553 26.51867 26.59649 26.65526 26.70670 26.72504 26.77881 26.92081 27.01865 27.06204 27.09465 27.42673 28.21641 28.31035 28.32366 28.48094 28.89248 28.90604 29.00297 29.15053 216.08016 216.09341 216.10026 216.15678 216.17471 216.23131 216.24493 216.28032 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H H H -1.407604 -1.466722 -1.357879 -1.063828 -0.742797 -0.656176 -0.658851 -0.624381 0.447864 0.364303 1.428680 1.370982 1.645056 0.460158 -0.094122 0.063268 0.743129 0.565900 0.132892 0.133739 0.182878 0.162724 0.196073 0.174713 -0.00000 1.2026 -1.3285 -3.9584 4.3451 -179.0338 -165.9189 -155.4920 4.3083 -0.3699 2.0259 -12.2189 0.8960 11.3229 4.3083 -0.3699 2.0259 85.7566 -1.8309 -13.5682 12.3171 -0.1904 4.6275 -8.1300 -3.8410 -2.4681 -3.3934 -5290.4318 -2573.4522 -1636.2723 -15.4488 -61.9118 26.1411 -1.9095 -7.3629 13.0696 -1298.2174 -1063.4202 -700.7411 1.8572 -18.5312 6.8501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-04-24T00:00:00.000 0 Single Point Chlordane-trans/ CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4066.6339398 RMSD=4.840e-09 Dipole=-0.518511,0.4786248,-1.5570665 Quadrupole=-9.05062,0.5786055,8.4720145,3.1825237,0.6978152,-1.3770363 PG=C01 [X(C10H6Cl8)] 0 -0.0187885425 -2.3027992655 1.4864184112 0 -1.3030082561 2.8668150142 -0.221634638 0 0.7515138612 1.0864019856 2.0268274897 0 -2.0433956986 0.4492500495 2.1853035437 0 3.046411638 -2.1886106891 -0.7234416505 0 4.3342764344 1.1533499324 -0.5111093388 0 -2.4620100526 -2.5122213814 -0.811957269 0 -3.2575976973 0.6814311965 -1.8621551881 0 0.7032270919 -0.6685938715 -0.708913464 0 0.3448000201 0.7870390726 -1.1876984639 0 -0.374094043 -0.9514273852 0.3870816185 0 -0.893417444 1.1381069798 -0.3013627407 0 -0.6188258974 0.4366851563 1.0711527596 0 2.1920661425 -0.6288626544 -0.3269730369 0 1.6355338177 1.6220465017 -1.078889133 0 2.7325627632 0.5537129901 -1.1356952487 0 -1.6847514807 -1.0402180638 -0.4094156175 0 -1.9927327613 0.1956052567 -0.8149161066 0 0.5595828215 -1.3876959098 -1.5121500278 0 0.009948835 0.7707732805 -2.2222337193 0 2.3608878934 -0.490349681 0.7346702806 0 1.7292519365 2.3250539427 -1.9045400496 0 1.6941198554 2.1841643273 -0.1505275188 0 2.9190922462 0.247617056 -2.1639689183