Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Diflubenzuron CONF1 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 79 79 524 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C14H9ClF2N2O2)] C1[X(C14H9ClF2N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 301.6118063999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8584,.4028,-.1858;3.4346,2.3384,.7561;3.4035,-2.0147,-.9629;1.3034,1.1756,-.672;-.5293,-2.0881,1.072;-.9728,-.0979,.0386;1.2081,-.8024,.4493;3.351,.1579,-.0926;-2.3705,-.0641,.0221;1.8641,.2327,-.1437;4.0905,1.2579,.3318;4.0761,-.9472,-.5229;-3.2068,-1.0777,.4874;-2.9469,1.0921,-.5089;-.17,-1.0527,.5424;5.4682,1.2644,.3566;5.454,-.9787,-.5371;6.1427,.1368,-.0873;-4.5847,-.9266,.4205;-4.3187,1.2426,-.5752;-5.1367,.2262,-.1074;-.5073,.7113,-.3624;-2.8142,-1.99,.9032;-2.3132,1.8915,-.874;1.7618,-1.5208,.899;6.0015,2.1338,.7158;5.9745,-1.8555,-.897;7.2236,.1281,-.0827;-5.2188,-1.7229,.7863;-4.7393,2.1486,-.9893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461310/Gau-1376964.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461310/" chk=opt-b3lyp-pople.chk #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 Diflubenzuron 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 25 26 27 28 29 30 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 11 12 10 15 9 15 22 10 15 25 10 11 12 13 14 16 17 19 23 20 24 18 26 18 27 28 21 29 21 30 1.7326 1.3333 1.3363 1.2176 1.2172 1.3982 1.3454 1.016 1.3614 1.4037 1.0124 1.4897 1.3918 1.39 1.394 1.3968 1.378 1.3783 1.3878 1.0767 1.3816 1.0835 1.3869 1.0813 1.3861 1.0813 1.0809 1.3829 1.0816 1.386 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 10 10 15 10 10 11 6 6 13 4 4 7 2 2 8 3 3 8 9 9 19 9 9 20 5 5 6 11 11 18 12 12 18 16 16 17 13 13 21 14 14 21 1 1 19 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 22 22 15 25 25 11 12 12 13 14 14 7 8 8 8 16 16 8 17 17 19 23 23 20 24 24 6 7 7 18 26 26 18 27 27 17 28 28 21 29 29 21 30 30 19 20 20 128.1739 115.7271 116.0834 129.6078 117.9994 112.3926 120.0774 123.3624 116.4622 125.3287 115.9113 118.76 123.774 120.8852 115.3347 118.4351 118.8388 122.7125 118.3309 118.7803 122.8783 120.0324 121.7468 118.2208 121.2076 119.8354 118.9565 126.1875 118.0594 115.7496 118.4704 120.1854 121.3441 118.3593 120.2174 121.4225 121.101 119.4418 119.4573 120.3581 119.0537 120.5882 119.3352 119.7279 120.9368 119.9237 119.7698 120.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 22 22 9 9 22 22 15 15 25 25 10 10 25 25 11 11 12 12 10 10 12 12 10 10 11 11 6 6 14 14 6 6 13 13 2 2 8 8 3 3 8 8 9 9 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 29 29 14 14 30 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 9 15 15 15 15 10 10 10 10 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 13 14 13 14 5 7 5 7 4 8 4 8 5 6 5 6 4 7 4 7 2 16 2 16 3 17 3 17 19 23 19 23 20 24 20 24 18 26 18 26 18 27 18 27 21 29 21 29 21 30 21 30 17 28 17 28 16 28 16 28 1 20 1 20 1 19 1 19 -3.1753 176.7917 178.3305 -1.7025 0.9313 -178.3777 179.4209 0.1119 2.8943 -177.9975 -177.287 1.8212 176.5323 -4.0997 -3.2946 176.0734 48.4715 -130.6647 -127.7993 53.0645 3.6458 -177.7103 -179.8331 -1.1892 -2.3376 176.4727 -178.733 0.0772 179.8531 -0.2212 -0.1131 179.8126 -179.8389 -0.0759 0.1304 179.8934 -179.9555 0.0454 1.4058 -178.5932 179.5649 -0.1295 0.7598 -178.9347 0.0461 -179.9837 -179.8822 0.088 -0.0784 179.8846 -179.8434 0.1196 -0.5003 179.4834 179.4987 -0.5176 -0.5416 179.4747 179.149 -0.8347 179.9891 0.0074 0.0194 -179.9623 -179.9734 0.0084 0.064 -179.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 524 A 845 545 1652.7931086764 30 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= 524 RedAO= T EigKep= 1.22D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 7.63D-07 NBFU= 523 Berny optimization. local minimum Step number 35 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00414 0.00621 0.01399 0.01790 0.01909 0.02051 0.02072 0.02211 0.02225 0.02230 0.02264 0.02269 0.02285 0.02289 0.02298 0.02304 0.02310 0.02318 0.02332 0.02336 0.02507 0.02551 0.02665 0.02763 0.04996 0.05993 0.14435 0.15176 0.15659 0.15920 0.15994 0.16004 0.16007 0.16087 0.16190 0.17639 0.20948 0.22024 0.22205 0.22704 0.23384 0.23499 0.24234 0.24596 0.24913 0.24928 0.25189 0.25981 0.27570 0.28037 0.30766 0.32550 0.35622 0.35798 0.35828 0.35839 0.35844 0.35926 0.36019 0.39760 0.41452 0.42459 0.43656 0.43855 0.44636 0.45032 0.45515 0.45990 0.46965 0.47177 0.47800 0.48062 0.48269 0.48829 0.50409 0.50777 0.51265 0.52741 0.55816 0.60099 0.67713 0.93482 0.98079 -2.52573980e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.33978 2.55735 2.56419 2.32189 2.32128 2.66643 2.55406 1.92561 2.59022 2.67578 1.91517 2.82595 2.64249 2.63976 2.64501 2.64975 2.61162 2.61194 2.63373 2.03764 2.62430 2.04906 2.63381 2.04506 2.63244 2.04492 2.04612 2.62444 2.04573 2.62973 2.04550 2.23270 2.03574 2.01326 2.26680 2.05947 1.95676 2.10469 2.15704 2.02055 2.16705 2.03178 2.08419 2.15448 2.11554 2.01308 2.06758 2.06546 2.14978 2.06416 2.06560 2.15326 2.09286 2.10648 2.08383 2.10765 2.08921 2.08633 2.20651 2.05840 2.01826 2.06821 2.08605 2.12892 2.06562 2.08708 2.13048 2.10884 2.08718 2.08716 2.09022 2.08943 2.10353 2.07739 2.09772 2.10806 2.08541 2.08375 2.11402 -0.22474 2.93640 2.97858 -0.14347 0.01394 -3.12181 3.09448 -0.04127 0.05449 -3.10096 -3.10763 0.02011 3.12073 -0.02618 -0.00130 3.13498 0.81712 -2.31096 -2.27660 0.87851 0.06572 -3.10558 -3.12016 -0.00827 -0.03109 3.09058 -3.12692 -0.00525 -3.12985 0.00769 -0.00836 3.12919 3.12901 -0.01383 0.00599 -3.13686 3.12642 -0.01198 0.01450 -3.12390 3.13344 -0.00446 0.01179 -3.12611 0.00389 -3.14134 -3.13371 0.00425 0.00088 3.13948 -3.13946 -0.00086 -0.00741 3.13488 3.13091 -0.00999 -0.00515 3.13575 3.13265 -0.00964 -3.13981 0.00311 0.00545 -3.13482 3.13743 -0.00548 -0.00115 3.13912 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00017 -0.00014 -0.00006 -0.00003 0.00010 0.00006 -0.00002 -0.00005 -0.00008 -0.00006 0.00015 0.00017 0.00006 0.00010 -0.00015 -0.00012 0.00028 0.00026 0.00028 0.00026 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00043 -0.00038 -0.00011 -0.00006 0.00019 0.00013 -0.00013 -0.00018 -0.00017 -0.00015 0.00015 0.00017 0.00023 0.00028 -0.00008 -0.00003 0.00017 0.00015 0.00017 0.00015 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00000 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.33978 2.55734 2.56420 2.32190 2.32129 2.66643 2.55406 1.92561 2.59021 2.67576 1.91517 2.82593 2.64248 2.63976 2.64501 2.64974 2.61162 2.61193 2.63372 2.03765 2.62431 2.04906 2.63380 2.04506 2.63245 2.04492 2.04612 2.62444 2.04573 2.62972 2.04549 2.23269 2.03572 2.01327 2.26682 2.05946 1.95675 2.10469 2.15704 2.02054 2.16703 2.03179 2.08419 2.15447 2.11554 2.01309 2.06757 2.06547 2.14977 2.06415 2.06560 2.15327 2.09287 2.10649 2.08382 2.10764 2.08921 2.08633 2.20652 2.05839 2.01827 2.06822 2.08604 2.12892 2.06561 2.08709 2.13048 2.10884 2.08718 2.08716 2.09021 2.08943 2.10354 2.07739 2.09773 2.10807 2.08540 2.08375 2.11403 -0.22516 2.93602 2.97847 -0.14353 0.01413 -3.12168 3.09436 -0.04145 0.05432 -3.10111 -3.10748 0.02028 3.12095 -0.02590 -0.00138 3.13495 0.81729 -2.31081 -2.27643 0.87866 0.06571 -3.10560 -3.12017 -0.00829 -0.03107 3.09056 -3.12689 -0.00527 -3.12982 0.00771 -0.00837 3.12916 3.12898 -0.01387 0.00600 -3.13685 3.12645 -0.01197 0.01454 -3.12388 3.13344 -0.00447 0.01183 -3.12608 0.00390 -3.14132 -3.13368 0.00428 0.00088 3.13949 -3.13946 -0.00085 -0.00742 3.13486 3.13092 -0.00999 -0.00518 3.13573 3.13264 -0.00964 -3.13981 0.00311 0.00544 -3.13482 3.13743 -0.00549 -0.00115 3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000711 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.625455e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 11 12 10 15 9 15 22 10 15 25 10 11 12 13 14 16 17 19 23 20 24 18 26 18 27 28 21 29 21 30 1.7673 1.3533 1.3569 1.2287 1.2284 1.411 1.3516 1.019 1.3707 1.416 1.0135 1.4954 1.3983 1.3969 1.3997 1.4022 1.382 1.3822 1.3937 1.0783 1.3887 1.0843 1.3938 1.0822 1.393 1.0821 1.0828 1.3888 1.0826 1.3916 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 15 10 10 15 10 10 11 6 6 13 4 4 7 2 2 8 3 3 8 9 9 19 9 9 20 5 5 6 11 11 18 12 12 18 16 16 17 13 13 21 14 14 21 1 1 19 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 22 22 15 25 25 11 12 12 13 14 14 7 8 8 8 16 16 8 17 17 19 23 23 20 24 24 6 7 7 18 26 26 18 27 27 17 28 28 21 29 29 21 30 30 19 20 20 127.9244 116.6392 115.3513 129.8782 117.9991 112.1139 120.5897 123.5891 115.7689 124.1629 116.4125 119.4153 123.4424 121.2116 115.3411 118.4635 118.342 123.1733 118.2678 118.3501 123.3726 119.9123 120.6926 119.3947 120.7592 119.7029 119.5378 126.424 117.9376 115.6376 118.4999 119.5218 121.978 118.3512 119.5809 122.0675 120.8277 119.5866 119.5857 119.7607 119.7153 120.5236 119.0259 120.1907 120.7832 119.485 119.3903 121.1246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 22 22 9 9 22 22 15 15 25 25 10 10 25 25 11 11 12 12 10 10 12 12 10 10 11 11 6 6 14 14 6 6 13 13 2 2 8 8 3 3 8 8 9 9 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 29 29 14 14 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 9 9 15 15 15 15 10 10 10 10 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 13 14 13 14 5 7 5 7 4 8 4 8 5 6 5 6 4 7 4 7 2 16 2 16 3 17 3 17 19 23 19 23 20 24 20 24 18 26 18 26 18 27 18 27 21 29 21 29 21 30 21 30 17 28 17 28 16 28 16 28 1 20 1 20 1 19 1 -12.8764 168.2436 170.66 -8.2201 0.7987 -178.8668 177.3009 -2.3645 3.122 -177.6717 -178.0542 1.1521 178.8046 -1.5001 -0.0744 179.6209 46.8173 -132.4083 -130.4394 50.3349 3.7655 -177.9365 -178.7719 -0.474 -1.7815 177.0772 -179.1593 -0.3006 -179.3272 0.4408 -0.4787 179.2893 179.2792 -0.7925 0.3431 -179.7286 179.1307 -0.6864 0.8308 -178.9863 179.5331 -0.2554 0.6753 -179.1131 0.223 -179.9853 -179.5481 0.2436 0.0505 179.879 -179.8779 -0.0494 -0.4243 179.6154 179.3881 -0.5722 -0.2953 179.665 179.4876 -0.5521 -179.8979 0.1781 0.3122 -179.6119 179.7618 -0.3141 -0.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0283302204 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 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8584,.4028,-.1858;3.4346,2.3384,.7561;3.4035,-2.0147,-.9629;1.3034,1.1756,-.672;-.5293,-2.0881,1.072;-.9728,-.0979,.0386;1.2081,-.8025,.4493;3.351,.1579,-.0926;-2.3705,-.0642,.0221;1.8641,.2327,-.1437;4.0905,1.2579,.3318;4.0761,-.9472,-.5229;-3.2068,-1.0777,.4874;-2.9469,1.0921,-.5089;-.17,-1.0527,.5424;5.4682,1.2644,.3566;5.454,-.9787,-.5371;6.1427,.1368,-.0873;-4.5847,-.9267,.4205;-4.3187,1.2426,-.5752;-5.1367,.2262,-.1074;-.5073,.7113,-.3624;-2.8142,-1.99,.9032;-2.3132,1.8915,-.874;1.7618,-1.5208,.899;6.0015,2.1338,.7158;5.9745,-1.8555,-.897;7.2236,.1281,-.0826;-5.2188,-1.7229,.7863;-4.7393,2.1486,-.9893; 0.000000 10.515740 0.000000 10.571479 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0.9357698 0.0947467 0.0884543 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= 527 527 527 527 527 MxSgAt= 30 MxSgA2= 30. 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= 524 RedAO= T EigKep= 1.45D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.47D-07 NBFU= 523 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= 526 526 526 526 526 MxSgAt= 30 MxSgA2= 30. 1 -3.30472461e+00 -2.88029053e-01 -1.74864968e-02 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 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014808891 0.001495645 -0.000613741 -0.006818387 0.012597242 0.005555697 -0.007400375 -0.012570826 -0.005029554 -0.008390065 0.013400688 -0.007798808 -0.005611201 -0.015547123 0.008221118 0.000916940 0.003010923 -0.001871645 0.003722230 -0.003147721 0.002415499 -0.002428629 0.000222636 -0.000510061 -0.003337834 0.000455217 -0.000190346 0.008931743 -0.005614950 0.003459086 0.005935359 -0.006821189 -0.002703734 0.005866875 0.006399084 0.003016489 0.001021174 -0.005204544 0.002246901 0.002077952 0.004758752 -0.001984561 0.001218291 0.007058498 -0.003276616 0.002784056 0.004046741 0.001604286 0.002825372 -0.004007127 -0.001690135 0.005144226 -0.000106829 0.000148670 -0.002621661 -0.004599716 0.002103508 -0.000993593 0.005055801 -0.002436561 0.007709994 -0.000903830 0.000426148 0.002610081 0.000686210 -0.000545279 0.002219453 -0.000070403 0.000025694 0.001023717 0.000355046 -0.000190205 0.000497400 -0.001125363 -0.000166013 -0.000786827 0.001180800 0.000305787 -0.000801722 -0.001185581 -0.000311699 0.001446576 -0.000004220 -0.000043812 -0.001037588 -0.000369806 0.000129149 -0.000914666 0.000555945 -0.000295260 0.015547123 0.004785055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1459.12798410818 -1459.13340905234 -0.005424944158 -1459.13342852597 -0.000019473626 -1459.13345328747 -0.000024761500 -1459.13346683095 -0.000013543478 -1459.13346755644 -0.000000725498 -1459.13346759401 -0.000000037562 -1459.13346759653 -0.000000002526 -1459.13346759698 -0.000000000445 -1459.13346759686 0.000000000116 -1459.13346759691 -0.000000000049 -1459.13346759685 0.000000000060 -1459.13346760 12 1.454239036507e+03 -6.716490986111e+03 2.161035561947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016701 LenY= 11323719131 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) PT64583.800S 2024-08-22T20:41:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.318165 -0.170509 -0.165095 -0.399567 -0.471784 -0.284142 -0.224346 2.031504 -0.150332 -0.236734 -0.940668 -1.139912 0.248480 -0.436340 0.564910 0.267213 0.262554 -0.383250 -0.775198 -0.731893 0.773794 0.376365 0.181185 0.171767 0.394705 0.180330 0.180454 0.189529 0.183794 0.185021 -0.00000 -101.55893 -24.71287 -24.71029 -19.13713 -19.11884 -14.37969 -14.36704 -10.33556 -10.32679 -10.28936 -10.28853 -10.24023 -10.23760 -10.22122 -10.20320 -10.19461 -10.19421 -10.19194 -10.19116 -10.18921 -10.18649 -9.47348 -7.23790 -7.22841 -7.22809 -1.25212 -1.25011 -1.09680 -1.07417 -0.96973 -0.94971 -0.89665 -0.89360 -0.84217 -0.79933 -0.77541 -0.76838 -0.75226 -0.69852 -0.65734 -0.65033 -0.64285 -0.62911 -0.59273 -0.58793 -0.57123 -0.55326 -0.54351 -0.53550 -0.51084 -0.49949 -0.49503 -0.48718 -0.48481 -0.48408 -0.47730 -0.46435 -0.45926 -0.45676 -0.44854 -0.43677 -0.43197 -0.41030 -0.40703 -0.39952 -0.39225 -0.38777 -0.37724 -0.37155 -0.36359 -0.32341 -0.31773 -0.31445 -0.30993 -0.30172 -0.28112 -0.27369 -0.26965 -0.23630 -0.07165 -0.03365 -0.02965 -0.02620 -0.00554 -0.00148 0.00664 0.00941 0.01836 0.02403 0.03101 0.03138 0.03720 0.04426 0.04735 0.04971 0.05611 0.05896 0.06060 0.06354 0.06816 0.07178 0.07643 0.08229 0.08572 0.09074 0.09416 0.09828 0.10693 0.10920 0.11069 0.11660 0.11865 0.12240 0.12405 0.12457 0.13051 0.13584 0.13987 0.14520 0.14606 0.14770 0.15272 0.15479 0.15928 0.15990 0.16233 0.16796 0.17188 0.17669 0.18099 0.18138 0.18603 0.18693 0.19211 0.19725 0.20065 0.20452 0.20693 0.20845 0.21223 0.21407 0.21583 0.21951 0.22275 0.22731 0.23044 0.23251 0.23439 0.23659 0.23896 0.24094 0.24944 0.25146 0.25681 0.25881 0.26020 0.26684 0.27224 0.27590 0.28233 0.28288 0.28390 0.29113 0.29367 0.29787 0.29972 0.30027 0.31056 0.31404 0.31789 0.32425 0.32716 0.33254 0.33641 0.34354 0.34947 0.35022 0.35714 0.35960 0.36313 0.36569 0.37605 0.38076 0.38766 0.39125 0.39385 0.40620 0.41927 0.42371 0.42455 0.43268 0.44060 0.44205 0.45308 0.45775 0.46386 0.47513 0.48632 0.49586 0.50870 0.51315 0.51901 0.52360 0.53264 0.53384 0.54036 0.54127 0.54806 0.55507 0.56784 0.57035 0.57810 0.59143 0.59407 0.60328 0.60843 0.61228 0.61821 0.62591 0.63424 0.63977 0.64508 0.65262 0.65663 0.66497 0.67597 0.68005 0.68545 0.68702 0.69584 0.69654 0.70348 0.71283 0.71728 0.73226 0.73642 0.74118 0.75091 0.75491 0.76014 0.76513 0.80011 0.80508 0.81631 0.83010 0.83201 0.83738 0.84103 0.84266 0.84278 0.85060 0.85541 0.85864 0.86049 0.86519 0.87239 0.88899 0.89545 0.90340 0.90973 0.91982 0.92261 0.93566 0.93891 0.95340 0.96686 0.98534 0.99692 1.00006 1.00713 1.01100 1.01646 1.02761 1.03512 1.04459 1.05638 1.05734 1.07052 1.07475 1.09071 1.10626 1.11556 1.13579 1.14733 1.15522 1.16100 1.17210 1.17878 1.18555 1.19322 1.20263 1.21160 1.22125 1.24108 1.24685 1.26664 1.28392 1.28974 1.29193 1.30199 1.32587 1.33425 1.37266 1.40618 1.41815 1.43010 1.43237 1.43448 1.46345 1.47383 1.49343 1.49430 1.50584 1.51443 1.52514 1.53175 1.54069 1.55614 1.55647 1.55752 1.56554 1.57008 1.58372 1.59195 1.59516 1.61698 1.62852 1.64208 1.65465 1.66843 1.67501 1.68881 1.69928 1.70562 1.71464 1.73561 1.74617 1.75939 1.76949 1.77518 1.78769 1.79607 1.83799 1.85765 1.87420 1.88900 1.89301 1.89997 1.90324 1.90984 1.91887 1.92445 1.92775 1.94381 1.95205 1.95838 1.96207 1.97052 1.97575 1.99467 1.99731 2.03314 2.03721 2.04412 2.06609 2.07731 2.08265 2.10996 2.13520 2.14861 2.16443 2.18331 2.21483 2.22696 2.23286 2.25028 2.27781 2.28108 2.29998 2.31262 2.31913 2.32327 2.37047 2.37931 2.40861 2.41147 2.43210 2.44142 2.44821 2.46307 2.48610 2.53242 2.53709 2.60466 2.62701 2.63610 2.64570 2.65257 2.68254 2.69108 2.69352 2.71763 2.72149 2.72427 2.73413 2.74455 2.74738 2.75377 2.75785 2.75864 2.76927 2.77209 2.78388 2.78696 2.79997 2.80780 2.83056 2.84652 2.86551 2.86673 2.88334 2.89456 2.91003 2.92935 2.93366 2.93606 2.94333 2.95543 3.01800 3.05107 3.06947 3.07256 3.10007 3.12783 3.15277 3.17158 3.17784 3.19048 3.23038 3.26637 3.31186 3.32851 3.33725 3.33786 3.35397 3.37641 3.38601 3.44145 3.48433 3.49914 3.52738 3.56542 3.59667 3.61898 3.62807 3.66306 3.70179 3.76133 3.77632 3.77816 3.78398 3.85765 3.87185 3.89551 3.90376 3.93485 3.95903 3.96261 3.98254 3.98853 4.00986 4.02876 4.09691 4.10428 4.12215 4.14229 4.16410 4.28231 4.68797 4.81180 4.83276 4.84133 4.86398 4.88023 4.94257 5.05317 5.07123 5.16786 5.25590 5.33305 5.74589 5.83025 6.31069 6.33838 6.46606 6.47429 6.70435 6.77082 9.77052 23.50426 23.56237 23.83119 23.84502 23.84743 23.91207 23.94611 23.94911 24.02914 24.03361 24.07160 24.09533 24.16966 24.17115 25.82365 26.11585 26.58938 35.58457 35.64920 49.99835 50.02189 66.78651 66.79445 215.76105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.325674 -0.180417 -0.174363 -0.402206 -0.480560 -0.257401 -0.231680 2.005281 -0.181415 -0.095587 -0.939501 -1.214483 0.322857 -0.380511 0.510604 0.271910 0.268383 -0.384894 -0.896264 -0.699655 0.754056 0.374245 0.183043 0.175316 0.390648 0.183675 0.183782 0.193181 0.187931 0.188351 -0.00000 -3.43540511e+00 -2.22740435e-01 -1.34328095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7319 -0.5661 -0.3414 8.7569 -97.4484 -131.4925 -132.1150 -7.1794 -3.6302 -2.0250 22.9036 -11.1406 -11.7630 -7.1794 -3.6302 -2.0250 -505.9335 -13.4746 -0.9376 7.7273 18.2543 4.7611 -14.2331 -3.9235 -8.8404 12.8511 -11856.6991 -1177.8160 -322.6890 107.5405 56.2105 -39.1836 -22.5810 -4.8962 -27.6629 -2177.4634 -2318.4556 -260.8473 -15.3764 -20.5409 -11.2690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1459.1334676 2.439E-9 7.448E-6 17.058966,-8.188156,-8.87081,-5.1550954,2.8969419,1.4921547 C01 [X(C14H9Cl1F2N2O2)] 3.4347382 0.2261983 -0.1451661 0.000000253 0.000001762 -0.000000194 0.000003489 -0.000004329 -0.000017431 -0.000005703 -0.000012608 0.000006784 -0.000008397 0.000008617 -0.000014872 0.000000247 -0.000005202 0.000017607 0.000002518 -0.000004284 -0.000003032 -0.000011321 -0.000002695 -0.000004949 -0.000009372 -0.000002293 -0.000004491 -0.000001650 0.000007514 0.000000748 0.000018279 -0.000014714 0.000011748 -0.000002492 0.000007005 -0.000006116 0.000015078 0.000006054 0.000011800 -0.000002022 0.000004924 0.000006761 0.000003448 -0.000004508 -0.000005615 0.000007501 0.000020015 0.000002491 0.000003256 -0.000007208 -0.000009260 -0.000006213 -0.000008224 0.000001505 -0.000001907 0.000001785 0.000000064 -0.000000081 0.000000902 0.000007452 -0.000004272 0.000000391 -0.000005657 0.000005781 0.000003517 -0.000001066 -0.000003886 -0.000000091 -0.000001741 -0.000002550 0.000005322 0.000011610 0.000001475 -0.000002961 -0.000010391 -0.000001129 0.000007438 0.000012001 0.000000291 0.000001114 -0.000013097 -0.000001051 -0.000006453 0.000009579 -0.000000203 -0.000003655 -0.000002086 -0.000000304 0.000006159 0.000011390 0.000000937 -0.000003292 -0.000011545 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9211,.3363,-.1973;3.5068,2.4076,.6716;3.3812,-2.0624,-.8572;1.3089,1.2166,-.666;-.54,-2.0191,1.188;-.9831,-.0727,.0382;1.211,-.7602,.4861;3.3685,.1756,-.0962;-2.3937,-.0445,.0167;1.8763,.2677,-.13;4.1415,1.2809,.2727;4.0811,-.9653,-.4728;-3.2069,-1.1299,.3626;-2.9873,1.1541,-.4042;-.1793,-1.0039,.5979;5.5234,1.2679,.2824;5.4618,-1.0264,-.4955;6.1803,.1031,-.1102;-4.5937,-1.0084,.296;-4.3688,1.2763,-.4739;-5.1616,.1894,-.1182;-.5039,.727,-.3732;-2.7721,-2.0649,.678;-2.3616,1.9965,-.6775;1.7625,-1.4866,.9282;6.0628,2.1527,.5945;5.951,-1.9384,-.8116;7.2627,.0755,-.1152;-5.2196,-1.8498,.5645;-4.8173,2.2066,-.7982; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Diflubenzuron CONF1 water EM64L-G16RevC.01 84 C1[X(C14H9ClF2N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9211,.3363,-.1973;3.5068,2.4076,.6716;3.3812,-2.0624,-.8572;1.3089,1.2166,-.666;-.54,-2.0191,1.188;-.9831,-.0727,.0382;1.211,-.7602,.4861;3.3685,.1756,-.0962;-2.3937,-.0445,.0167;1.8763,.2677,-.13;4.1415,1.2809,.2727;4.0811,-.9653,-.4728;-3.2069,-1.1299,.3626;-2.9873,1.1541,-.4042;-.1793,-1.0039,.5979;5.5234,1.2679,.2824;5.4618,-1.0264,-.4955;6.1803,.1031,-.1102;-4.5937,-1.0084,.296;-4.3688,1.2763,-.4739;-5.1616,.1894,-.1182;-.5039,.727,-.3732;-2.7721,-2.0649,.678;-2.3616,1.9965,-.6775;1.7625,-1.4866,.9282;6.0628,2.1527,.5945;5.951,-1.9384,-.8116;7.2627,.0755,-.1152;-5.2196,-1.8498,.5645;-4.8173,2.2066,-.7982; Optimization Diflubenzuron 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 25 26 27 28 29 30 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 11 12 10 15 9 15 22 10 15 25 10 11 12 13 14 16 17 19 23 20 24 18 26 18 27 28 21 29 21 30 1.7673 1.3533 1.3569 1.2287 1.2284 1.411 1.3516 1.019 1.3707 1.416 1.0135 1.4954 1.3983 1.3969 1.3997 1.4022 1.382 1.3822 1.3937 1.0783 1.3887 1.0843 1.3938 1.0822 1.393 1.0821 1.0828 1.3888 1.0826 1.3916 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 15 10 10 15 10 10 11 6 6 13 4 4 7 2 2 8 3 3 8 9 9 19 9 9 20 5 5 6 11 11 18 12 12 18 16 16 17 13 13 21 14 14 21 1 1 19 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 22 22 15 25 25 11 12 12 13 14 14 7 8 8 8 16 16 8 17 17 19 23 23 20 24 24 6 7 7 18 26 26 18 27 27 17 28 28 21 29 29 21 30 30 19 20 20 127.9244 116.6392 115.3513 129.8782 117.9991 112.1139 120.5897 123.5891 115.7689 124.1629 116.4125 119.4153 123.4424 121.2116 115.3411 118.4635 118.342 123.1733 118.2678 118.3501 123.3726 119.9123 120.6926 119.3947 120.7592 119.7029 119.5378 126.424 117.9376 115.6376 118.4999 119.5218 121.978 118.3512 119.5809 122.0675 120.8277 119.5866 119.5857 119.7607 119.7153 120.5236 119.0259 120.1907 120.7832 119.485 119.3903 121.1246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 22 22 9 9 22 22 15 15 25 25 10 10 25 25 11 11 12 12 10 10 12 12 10 10 11 11 6 6 14 14 6 6 13 13 2 2 8 8 3 3 8 8 9 9 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 29 29 14 14 30 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 9 15 15 15 15 10 10 10 10 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 13 14 13 14 5 7 5 7 4 8 4 8 5 6 5 6 4 7 4 7 2 16 2 16 3 17 3 17 19 23 19 23 20 24 20 24 18 26 18 26 18 27 18 27 21 29 21 29 21 30 21 30 17 28 17 28 16 28 16 28 1 20 1 20 1 19 1 19 -12.8764 168.2436 170.66 -8.2201 0.7987 -178.8668 177.3009 -2.3645 3.122 -177.6717 -178.0542 1.1521 178.8046 -1.5001 -0.0744 179.6209 46.8173 -132.4083 -130.4394 50.3349 3.7655 -177.9365 -178.7719 -0.474 -1.7815 177.0772 -179.1593 -0.3006 -179.3272 0.4408 -0.4787 179.2893 179.2792 -0.7925 0.3431 -179.7286 179.1307 -0.6864 0.8308 -178.9863 179.5331 -0.2554 0.6753 -179.1131 0.223 -179.9853 -179.5481 0.2436 0.0505 179.879 -179.8779 -0.0494 -0.4243 179.6154 179.3881 -0.5722 -0.2953 179.665 179.4876 -0.5521 -179.8979 0.1781 0.3122 -179.6119 179.7618 -0.3141 -0.0657 179.8584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00385 0.00567 0.00695 0.01011 0.01297 0.01485 0.01600 0.01734 0.01739 0.01763 0.01826 0.02104 0.02124 0.02300 0.02327 0.02386 0.02464 0.02662 0.02740 0.02823 0.02887 0.02896 0.03412 0.03466 0.05386 0.05625 0.10414 0.10943 0.11076 0.11445 0.11861 0.11967 0.12582 0.12804 0.13706 0.15245 0.17188 0.17247 0.18219 0.18379 0.18583 0.18771 0.19333 0.19628 0.20275 0.20422 0.21308 0.23853 0.24454 0.24601 0.25110 0.28453 0.29984 0.33012 0.33321 0.35107 0.35401 0.35781 0.36035 0.36119 0.36218 0.36283 0.36371 0.36679 0.37483 0.38796 0.40561 0.41594 0.42151 0.43734 0.45102 0.45203 0.45768 0.46459 0.46764 0.47403 0.47582 0.50473 0.51884 0.55185 0.61976 0.74925 0.76816 Angle between quadratic step and forces= 75.39 degrees. 1 2 0.00015950 0.00000003 0.00000001 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 R27 R28 R29 R30 R31 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 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 3.33978 2.55735 2.56419 2.32189 2.32128 2.66643 2.55406 1.92561 2.59022 2.67578 1.91517 2.82595 2.64249 2.63976 2.64501 2.64975 2.61162 2.61194 2.63373 2.03764 2.62430 2.04906 2.63381 2.04506 2.63244 2.04492 2.04612 2.62444 2.04573 2.62973 2.04550 2.23270 2.03574 2.01326 2.26680 2.05947 1.95676 2.10469 2.15704 2.02055 2.16705 2.03178 2.08419 2.15448 2.11554 2.01308 2.06758 2.06546 2.14978 2.06416 2.06560 2.15326 2.09286 2.10648 2.08383 2.10765 2.08921 2.08633 2.20651 2.05840 2.01826 2.06821 2.08605 2.12892 2.06562 2.08708 2.13048 2.10884 2.08718 2.08716 2.09022 2.08943 2.10353 2.07739 2.09772 2.10806 2.08541 2.08375 2.11402 -0.22474 2.93640 2.97858 -0.14347 0.01394 -3.12181 3.09448 -0.04127 0.05449 -3.10096 -3.10763 0.02011 3.12073 -0.02618 -0.00130 3.13498 0.81712 -2.31096 -2.27660 0.87851 0.06572 -3.10558 -3.12016 -0.00827 -0.03109 3.09058 -3.12692 -0.00525 -3.12985 0.00769 -0.00836 3.12919 3.12901 -0.01383 0.00599 -3.13686 3.12642 -0.01198 0.01450 -3.12390 3.13344 -0.00446 0.01179 -3.12611 0.00389 -3.14134 -3.13371 0.00425 0.00088 3.13948 -3.13946 -0.00086 -0.00741 3.13488 3.13091 -0.00999 -0.00515 3.13575 3.13265 -0.00964 -3.13981 0.00311 0.00545 -3.13482 3.13743 -0.00548 -0.00115 3.13912 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 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-0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00030 -0.00026 0.00002 0.00007 0.00015 0.00009 -0.00017 -0.00023 -0.00025 -0.00021 0.00028 0.00032 0.00028 0.00034 -0.00023 -0.00017 0.00015 0.00010 0.00014 0.00010 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 3.33978 2.55733 2.56422 2.32191 2.32131 2.66643 2.55406 1.92561 2.59021 2.67575 1.91517 2.82592 2.64248 2.63976 2.64501 2.64974 2.61162 2.61192 2.63372 2.03764 2.62431 2.04906 2.63379 2.04506 2.63245 2.04492 2.04612 2.62445 2.04573 2.62972 2.04549 2.23271 2.03571 2.01327 2.26683 2.05946 1.95675 2.10468 2.15705 2.02054 2.16704 2.03178 2.08420 2.15447 2.11554 2.01310 2.06757 2.06547 2.14977 2.06414 2.06560 2.15328 2.09286 2.10649 2.08382 2.10764 2.08920 2.08634 2.20652 2.05838 2.01827 2.06822 2.08604 2.12892 2.06560 2.08709 2.13048 2.10884 2.08718 2.08716 2.09021 2.08943 2.10354 2.07738 2.09773 2.10807 2.08540 2.08375 2.11404 -0.22504 2.93614 2.97860 -0.14340 0.01409 -3.12172 3.09431 -0.04150 0.05424 -3.10117 -3.10735 0.02043 3.12101 -0.02585 -0.00153 3.13481 0.81726 -2.31086 -2.27646 0.87861 0.06569 -3.10561 -3.12018 -0.00829 -0.03105 3.09058 -3.12689 -0.00526 -3.12982 0.00771 -0.00837 3.12916 3.12898 -0.01387 0.00600 -3.13685 3.12645 -0.01196 0.01453 -3.12388 3.13343 -0.00448 0.01182 -3.12609 0.00390 -3.14133 -3.13369 0.00427 0.00088 3.13949 -3.13946 -0.00085 -0.00741 3.13486 3.13092 -0.00999 -0.00518 3.13573 3.13263 -0.00964 -3.13981 0.00311 0.00545 -3.13481 3.13743 -0.00548 -0.00116 3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000548 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.117955e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 11 12 10 15 9 15 22 10 15 25 10 11 12 13 14 16 17 19 23 20 24 18 26 18 27 28 21 29 21 30 1.7673 1.3533 1.3569 1.2287 1.2284 1.411 1.3516 1.019 1.3707 1.416 1.0135 1.4954 1.3983 1.3969 1.3997 1.4022 1.382 1.3822 1.3937 1.0783 1.3887 1.0843 1.3938 1.0822 1.393 1.0821 1.0828 1.3888 1.0826 1.3916 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 15 10 10 15 10 10 11 6 6 13 4 4 7 2 2 8 3 3 8 9 9 19 9 9 20 5 5 6 11 11 18 12 12 18 16 16 17 13 13 21 14 14 21 1 1 19 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 22 22 15 25 25 11 12 12 13 14 14 7 8 8 8 16 16 8 17 17 19 23 23 20 24 24 6 7 7 18 26 26 18 27 27 17 28 28 21 29 29 21 30 30 19 20 20 127.9244 116.6392 115.3513 129.8782 117.9991 112.1139 120.5897 123.5891 115.7689 124.1629 116.4125 119.4153 123.4424 121.2116 115.3411 118.4635 118.342 123.1733 118.2678 118.3501 123.3726 119.9123 120.6926 119.3947 120.7592 119.7029 119.5378 126.424 117.9376 115.6376 118.4999 119.5218 121.978 118.3512 119.5809 122.0675 120.8277 119.5866 119.5857 119.7607 119.7153 120.5236 119.0259 120.1907 120.7832 119.485 119.3903 121.1246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 22 22 9 9 22 22 15 15 25 25 10 10 25 25 11 11 12 12 10 10 12 12 10 10 11 11 6 6 14 14 6 6 13 13 2 2 8 8 3 3 8 8 9 9 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 29 29 14 14 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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179.4876 -0.5521 -179.8979 0.1781 0.3122 -179.6119 179.7618 -0.3141 -0.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 545 A 524 A 524 845 545 79 79 1642.0982178070 30 30 30 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 -0.0283702407 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.667050 0.000000 10.598430 4.725892 0.000000 8.290196 2.835167 3.883676 0.000000 6.941562 6.019931 4.422759 4.162413 0.000000 5.956674 5.168430 4.879366 2.722418 2.303714 0.000000 8.234120 3.916672 2.865276 2.290135 2.267958 2.342588 0.000000 10.291360 2.364438 2.363873 2.377031 4.662919 4.360811 2.422748 0.000000 4.548404 6.423221 6.179425 3.970614 2.950812 1.411014 3.704959 5.767539 0.000000 8.797926 2.807199 2.867542 1.228689 3.578442 2.884545 1.370686 1.495427 4.283931 0.000000 11.112794 1.353293 3.610067 2.984763 5.800420 5.305591 3.577657 1.398343 6.673183 2.513951 0.000000 11.082365 3.607805 1.356910 3.533191 5.022300 5.167651 3.032972 1.396900 6.558272 2.549314 2.367508 0.000000 4.032197 7.594965 6.764663 5.191988 2.929879 2.483574 4.435086 6.719461 1.399680 5.294812 7.734304 7.337587 0.000000 4.023230 6.700859 7.149054 4.304614 4.312024 2.391087 4.699265 6.438056 1.402188 4.951315 7.161974 7.379646 2.419308 0.000000 6.919549 5.023117 3.989372 2.956868 1.228371 1.351551 1.415964 3.802680 2.482315 2.524383 4.898569 4.393083 3.039324 3.680497 0.000000 12.488546 2.348851 4.120552 4.320200 6.956307 6.647726 4.769879 2.445436 8.029573 3.804208 1.382007 2.763705 9.053989 8.539110 6.146727 0.000000 12.461178 4.120259 2.352191 4.722973 6.311963 6.536905 4.370707 2.446610 7.933151 3.829321 2.767130 1.382178 8.711643 8.726367 5.746110 2.423424 0.000000 13.103768 3.615215 3.616950 5.027861 7.166036 7.167148 5.078855 2.812763 8.576234 4.307194 2.385511 2.383193 9.479649 9.232331 6.493992 1.393751 1.393029 0.000000 2.732835 8.799333 8.126513 6.380981 4.271946 3.738745 5.813137 8.059328 2.418078 6.608403 9.030252 8.708932 1.393709 2.783401 4.424696 10.370056 10.086586 10.838816 0.000000 2.733852 8.038526 8.447335 5.681326 5.318069 3.680368 6.016994 7.824400 2.426199 6.335439 8.543053 8.742263 2.799985 1.388720 4.888826 9.921151 10.096739 10.620442 2.421415 0.000000 1.767335 8.982564 8.865496 6.574454 5.286116 4.189639 6.471313 8.530213 2.781077 7.038411 9.375133 9.321367 2.406811 2.395918 5.173048 10.746841 10.699409 11.342298 1.388796 1.391593 0.000000 6.431504 4.472307 4.807146 1.900429 3.159047 1.018991 2.427128 3.921235 2.078136 2.436255 4.722662 4.888347 3.360926 2.520075 2.011068 6.086923 6.219168 6.718382 4.492892 3.905136 4.695636 0.000000 4.872999 7.708960 6.341935 5.406399 2.290063 2.752937 4.195743 6.582291 2.159284 5.263223 7.691348 7.035617 1.078275 3.402855 2.802597 8.948742 8.381644 9.244849 2.140168 3.878167 3.380164 3.747576 0.000000 4.875987 6.035525 7.034733 3.752512 4.787867 2.587278 4.660207 6.040561 2.156065 4.609654 6.611045 7.093925 3.401598 1.084318 3.923254 7.976621 8.389100 8.767666 3.867719 2.142199 3.379147 2.270617 4.301256 0.000000 8.943912 4.274737 2.477852 3.170848 2.377490 3.213955 1.013462 2.528205 4.492672 2.051870 3.707923 2.758742 5.014133 5.595392 2.027926 4.706305 3.990431 4.808630 6.405385 6.869671 7.200477 3.424841 4.578124 5.631897 0.000000 13.134245 2.569879 5.202455 5.006468 7.832893 7.409968 5.660129 3.412523 8.756410 4.648134 2.134251 3.845565 9.836539 9.159644 6.994926 1.082197 3.414096 2.170548 11.119507 10.522819 11.417170 6.789010 9.790368 8.521394 5.643498 0.000000 13.085968 5.202100 2.573192 5.614659 6.792519 7.230862 5.053662 3.413205 8.596929 4.683424 3.848900 2.134975 9.268207 9.466928 6.359310 3.414713 1.082126 2.170755 10.643437 10.814250 11.335754 6.997268 8.850285 9.197919 4.557976 4.327421 0.000000 14.186436 4.490509 4.493029 6.087130 8.183440 8.248612 6.138653 3.895524 9.658070 5.389847 3.368295 3.366566 10.549612 10.310638 7.553656 2.145953 2.145294 1.082761 11.912963 11.698888 12.424887 7.798119 10.291171 9.830290 5.812221 2.501605 2.502273 0.000000 2.873117 9.710197 8.720147 7.317040 4.723983 4.624196 6.522779 8.848467 3.397828 7.437650 9.875107 9.400118 2.147118 3.865952 5.110903 11.189870 10.765393 11.585677 1.082556 3.402220 2.151247 5.455058 2.459567 4.950269 7.000967 11.971435 11.255428 12.648240 0.000000 2.878272 8.455303 9.243591 6.207142 6.332213 4.538243 6.840512 8.463221 3.406660 7.000783 9.069997 9.452502 3.882414 2.147568 5.811008 10.439367 10.779801 11.218142 3.403413 1.082430 2.156388 4.579960 4.960590 2.467632 7.740379 10.969093 11.538566 12.285594 4.298055 0.000000 C14H9ClF2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9447,-.3652,-.1861;-3.4882,-2.3713,.7712;-3.3515,2.0322,-.9391;-1.2879,-1.2418,-.6149;.5707,2.062,1.1045;1.008,.069,.035;-1.1841,.7802,.4554;-3.3444,-.1729,-.0873;2.4185,.0362,.0141;-1.8525,-.2703,-.1179;-4.1201,-1.2601,.3268;-4.0542,.9536,-.5098;3.2347,1.1327,.315;3.0086,-1.1802,-.3577;.2069,1.0245,.5566;-5.502,-1.2431,.3366;-5.4346,1.0174,-.5344;-6.156,-.0935,-.103;4.6212,1.0048,.2529;4.3898,-1.3088,-.423;5.1857,-.2104,-.1123;.5264,-.7455,-.3431;2.8026,2.0809,.5921;2.3806,-2.0314,-.5961;-1.7334,1.5255,.8677;-6.0436,-2.1129,.6848;-5.9216,1.917,-.8873;-7.2383,-.0632,-.1087;5.2495,1.8549,.4865;4.8357,-2.2527,-.7092; 0.9357698 0.0947467 0.0884543 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= 524 RedAO= T EigKep= 1.45D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.47D-07 NBFU= 523 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= 526 526 526 526 526 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1459.13346759688 -1459.13346760 1 1.454239036710e+03 -6.716490987832e+03 2.161035563465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016701 LenY= 11323719131 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9340 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9541472446. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 137550 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.77D-14 1.08D-09 XBig12= 3.41D+02 7.72D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.77D-14 1.08D-09 XBig12= 5.13D+01 1.26D+00. 90 vectors produced by pass 2 Test12= 3.77D-14 1.08D-09 XBig12= 4.06D-01 7.54D-02. 90 vectors produced by pass 3 Test12= 3.77D-14 1.08D-09 XBig12= 2.07D-03 4.94D-03. 90 vectors produced by pass 4 Test12= 3.77D-14 1.08D-09 XBig12= 5.92D-06 3.32D-04. 90 vectors produced by pass 5 Test12= 3.77D-14 1.08D-09 XBig12= 1.41D-08 1.51D-05. 52 vectors produced by pass 6 Test12= 3.77D-14 1.08D-09 XBig12= 2.61D-11 4.66D-07. 3 vectors produced by pass 7 Test12= 3.77D-14 1.08D-09 XBig12= 3.55D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.80D-15 Solved reduced A of dimension 595 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.953 -7.991 289.240 -5.254 16.428 169.982 405.976 -9.098 330.691 -6.176 17.612 185.630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15179.900S 2024-08-22T21:13:45.000 -101.55893 -24.71287 -24.71029 -19.13713 -19.11884 -14.37969 -14.36704 -10.33556 -10.32679 -10.28936 -10.28853 -10.24023 -10.23760 -10.22122 -10.20320 -10.19461 -10.19421 -10.19194 -10.19116 -10.18921 -10.18649 -9.47348 -7.23790 -7.22841 -7.22809 -1.25212 -1.25011 -1.09680 -1.07417 -0.96973 -0.94971 -0.89665 -0.89360 -0.84217 -0.79933 -0.77541 -0.76838 -0.75226 -0.69852 -0.65734 -0.65033 -0.64285 -0.62911 -0.59273 -0.58793 -0.57123 -0.55326 -0.54351 -0.53550 -0.51084 -0.49949 -0.49503 -0.48718 -0.48481 -0.48408 -0.47730 -0.46435 -0.45926 -0.45676 -0.44854 -0.43677 -0.43197 -0.41030 -0.40703 -0.39952 -0.39225 -0.38777 -0.37724 -0.37155 -0.36359 -0.32341 -0.31773 -0.31445 -0.30993 -0.30172 -0.28112 -0.27369 -0.26965 -0.23630 -0.07165 -0.03365 -0.02965 -0.02620 -0.00554 -0.00148 0.00664 0.00941 0.01836 0.02403 0.03101 0.03138 0.03720 0.04426 0.04735 0.04971 0.05611 0.05896 0.06060 0.06354 0.06816 0.07178 0.07643 0.08229 0.08572 0.09074 0.09416 0.09828 0.10693 0.10920 0.11069 0.11660 0.11865 0.12240 0.12405 0.12457 0.13051 0.13584 0.13987 0.14520 0.14606 0.14770 0.15272 0.15479 0.15928 0.15990 0.16233 0.16796 0.17188 0.17669 0.18099 0.18138 0.18603 0.18693 0.19211 0.19725 0.20065 0.20452 0.20693 0.20845 0.21223 0.21407 0.21583 0.21951 0.22275 0.22731 0.23044 0.23251 0.23439 0.23659 0.23896 0.24094 0.24944 0.25146 0.25681 0.25881 0.26020 0.26684 0.27224 0.27590 0.28233 0.28288 0.28390 0.29113 0.29367 0.29787 0.29972 0.30027 0.31056 0.31404 0.31789 0.32425 0.32716 0.33254 0.33641 0.34354 0.34947 0.35022 0.35714 0.35960 0.36313 0.36569 0.37605 0.38076 0.38766 0.39125 0.39385 0.40620 0.41927 0.42371 0.42455 0.43268 0.44060 0.44205 0.45308 0.45775 0.46386 0.47513 0.48632 0.49586 0.50870 0.51315 0.51901 0.52360 0.53264 0.53384 0.54036 0.54127 0.54806 0.55507 0.56784 0.57035 0.57810 0.59143 0.59407 0.60328 0.60843 0.61228 0.61821 0.62591 0.63424 0.63977 0.64508 0.65262 0.65663 0.66497 0.67597 0.68005 0.68545 0.68702 0.69584 0.69654 0.70348 0.71283 0.71728 0.73226 0.73642 0.74118 0.75091 0.75491 0.76014 0.76513 0.80011 0.80508 0.81631 0.83010 0.83201 0.83738 0.84103 0.84266 0.84278 0.85060 0.85541 0.85864 0.86049 0.86519 0.87239 0.88899 0.89545 0.90340 0.90973 0.91982 0.92261 0.93566 0.93891 0.95340 0.96686 0.98534 0.99692 1.00006 1.00713 1.01100 1.01646 1.02761 1.03512 1.04459 1.05638 1.05734 1.07052 1.07475 1.09071 1.10626 1.11556 1.13579 1.14733 1.15522 1.16100 1.17210 1.17878 1.18555 1.19322 1.20263 1.21160 1.22125 1.24108 1.24685 1.26664 1.28392 1.28974 1.29193 1.30199 1.32587 1.33425 1.37266 1.40618 1.41815 1.43010 1.43237 1.43448 1.46345 1.47383 1.49343 1.49430 1.50584 1.51443 1.52514 1.53175 1.54069 1.55614 1.55647 1.55752 1.56554 1.57008 1.58372 1.59195 1.59516 1.61698 1.62852 1.64208 1.65465 1.66843 1.67501 1.68881 1.69928 1.70562 1.71464 1.73561 1.74617 1.75939 1.76949 1.77518 1.78769 1.79607 1.83799 1.85765 1.87420 1.88900 1.89301 1.89997 1.90324 1.90984 1.91887 1.92445 1.92775 1.94381 1.95205 1.95838 1.96207 1.97052 1.97575 1.99467 1.99731 2.03314 2.03721 2.04412 2.06609 2.07731 2.08265 2.10996 2.13520 2.14861 2.16443 2.18331 2.21483 2.22696 2.23286 2.25028 2.27781 2.28108 2.29998 2.31262 2.31913 2.32327 2.37047 2.37931 2.40861 2.41147 2.43210 2.44142 2.44821 2.46307 2.48610 2.53242 2.53709 2.60466 2.62701 2.63610 2.64570 2.65257 2.68254 2.69108 2.69352 2.71763 2.72149 2.72427 2.73413 2.74455 2.74738 2.75377 2.75785 2.75864 2.76927 2.77209 2.78388 2.78696 2.79997 2.80780 2.83056 2.84652 2.86551 2.86673 2.88334 2.89456 2.91003 2.92935 2.93366 2.93606 2.94333 2.95543 3.01800 3.05107 3.06947 3.07256 3.10007 3.12783 3.15277 3.17158 3.17784 3.19048 3.23038 3.26637 3.31186 3.32851 3.33725 3.33786 3.35397 3.37641 3.38601 3.44145 3.48433 3.49914 3.52738 3.56542 3.59667 3.61898 3.62807 3.66306 3.70179 3.76133 3.77632 3.77816 3.78398 3.85765 3.87185 3.89551 3.90376 3.93485 3.95903 3.96261 3.98254 3.98853 4.00986 4.02876 4.09691 4.10428 4.12215 4.14229 4.16410 4.28231 4.68797 4.81180 4.83276 4.84133 4.86398 4.88023 4.94257 5.05317 5.07123 5.16786 5.25590 5.33305 5.74589 5.83025 6.31069 6.33838 6.46606 6.47429 6.70435 6.77082 9.77052 23.50426 23.56237 23.83119 23.84502 23.84743 23.91207 23.94611 23.94911 24.02914 24.03361 24.07160 24.09533 24.16966 24.17115 25.82365 26.11585 26.58938 35.58457 35.64920 49.99835 50.02189 66.78651 66.79445 215.76105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.325674 -0.180417 -0.174363 -0.402206 -0.480560 -0.257401 -0.231680 2.005281 -0.181415 -0.095587 -0.939501 -1.214483 0.322857 -0.380511 0.510604 0.271910 0.268383 -0.384894 -0.896264 -0.699655 0.754055 0.374245 0.183043 0.175316 0.390648 0.183675 0.183782 0.193181 0.187931 0.188351 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F O O N N C C C C C C C C C C C C C C 0.325674 -0.180417 -0.174363 -0.402206 -0.480560 0.116844 0.158968 2.005281 -0.181415 -0.095587 -0.939501 -1.214483 0.505900 -0.205195 0.510604 0.455585 0.452165 -0.191713 -0.708333 -0.511304 0.754055 -0.00000 -3.43540545e+00 -2.22740493e-01 -1.34328085e-01 4.07953420e+02 -7.99122452e+00 2.89240091e+02 -5.25421398e+00 1.64276210e+01 1.69982362e+02 -3.9584 -0.0005 0.0009 0.0010 6.0238 14.3765 21.4408 27.0466 33.7138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6386 26.7617 33.5580 48.8356 60.1400 94.9768 116.1788 140.3933 150.2707 182.2804 216.7407 242.1961 269.7503 292.1207 330.6817 344.9908 366.0715 407.6129 417.9023 420.9128 454.4069 493.5440 517.3992 517.8472 540.6912 588.5486 599.7485 607.5927 622.5635 643.5204 680.0472 708.5930 717.6887 734.7086 752.1642 763.6609 775.1053 812.3341 826.5830 841.7684 858.0965 901.9969 928.7997 961.0826 982.2616 988.2308 996.1893 1009.0593 1022.4490 1078.3344 1096.5299 1143.2654 1150.4292 1172.2755 1206.9857 1234.3840 1240.5400 1261.0099 1262.8866 1284.4782 1325.8495 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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) 0 1-A -1459.1334676 3.468E-9 7.448E-6 0.208501 0.2263339 -1458.9071337 -1458.9061895 -1458.9740063 17.0589619,-8.1881536,-8.8708084,-5.1550966,2.8969415,1.4921546 C01 [X(C14H9Cl1F2N2O2)] 3.4347386 0.2261984 -0.1451661 -1.2560609 0.111605 -0.0658617 0.093543 -0.1555742 0.0212304 -0.0506275 0.021528 -0.1063302 -0.5788708 0.5536852 0.2014133 0.4567314 -1.3118706 -0.3850526 0.1764399 -0.4237511 -0.3090582 -0.6850979 -0.6116131 -0.2003549 -0.4865025 -1.2365319 -0.3710484 -0.1810403 -0.3729628 -0.3130807 -1.3781244 0.442151 -0.2295729 0.0901787 -1.41558 0.5496947 0.1343953 0.5552713 -0.8338903 -1.0539133 -0.3997541 0.2404806 0.2332174 -1.8081856 0.72175 -0.1089398 0.7192499 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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 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9211,.3363,-.1973;3.5068,2.4076,.6716;3.3812,-2.0624,-.8572;1.3089,1.2166,-.666;-.54,-2.0191,1.188;-.9831,-.0727,.0382;1.211,-.7602,.4861;3.3685,.1756,-.0962;-2.3937,-.0445,.0167;1.8763,.2677,-.13;4.1415,1.2809,.2727;4.0811,-.9653,-.4728;-3.2069,-1.1299,.3626;-2.9873,1.1541,-.4042;-.1793,-1.0039,.5979;5.5234,1.2679,.2824;5.4618,-1.0264,-.4955;6.1803,.1031,-.1102;-4.5937,-1.0084,.296;-4.3688,1.2763,-.4739;-5.1616,.1894,-.1182;-.5039,.727,-.3732;-2.7721,-2.0649,.678;-2.3616,1.9965,-.6775;1.7625,-1.4866,.9282;6.0628,2.1527,.5945;5.951,-1.9384,-.8116;7.2627,.0755,-.1152;-5.2196,-1.8498,.5645;-4.8173,2.2066,-.7982; oldchk=opt-b3lyp-pople.chk #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 Diflubenzuron 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 25 26 27 28 29 30 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 524 A 524 845 545 79 79 1642.0982178070 30 30 30 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 -0.0283702407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.667050 0.000000 10.598430 4.725892 0.000000 8.290196 2.835167 3.883676 0.000000 6.941562 6.019931 4.422759 4.162413 0.000000 5.956674 5.168430 4.879366 2.722418 2.303714 0.000000 8.234120 3.916672 2.865276 2.290135 2.267958 2.342588 0.000000 10.291360 2.364438 2.363873 2.377031 4.662919 4.360811 2.422748 0.000000 4.548404 6.423221 6.179425 3.970614 2.950812 1.411014 3.704959 5.767539 0.000000 8.797926 2.807199 2.867542 1.228689 3.578442 2.884545 1.370686 1.495427 4.283931 0.000000 11.112794 1.353293 3.610067 2.984763 5.800420 5.305591 3.577657 1.398343 6.673183 2.513951 0.000000 11.082365 3.607805 1.356910 3.533191 5.022300 5.167651 3.032972 1.396900 6.558272 2.549314 2.367508 0.000000 4.032197 7.594965 6.764663 5.191988 2.929879 2.483574 4.435086 6.719461 1.399680 5.294812 7.734304 7.337587 0.000000 4.023230 6.700859 7.149054 4.304614 4.312024 2.391087 4.699265 6.438056 1.402188 4.951315 7.161974 7.379646 2.419308 0.000000 6.919549 5.023117 3.989372 2.956868 1.228371 1.351551 1.415964 3.802680 2.482315 2.524383 4.898569 4.393083 3.039324 3.680497 0.000000 12.488546 2.348851 4.120552 4.320200 6.956307 6.647726 4.769879 2.445436 8.029573 3.804208 1.382007 2.763705 9.053989 8.539110 6.146727 0.000000 12.461178 4.120259 2.352191 4.722973 6.311963 6.536905 4.370707 2.446610 7.933151 3.829321 2.767130 1.382178 8.711643 8.726367 5.746110 2.423424 0.000000 13.103768 3.615215 3.616950 5.027861 7.166036 7.167148 5.078855 2.812763 8.576234 4.307194 2.385511 2.383193 9.479649 9.232331 6.493992 1.393751 1.393029 0.000000 2.732835 8.799333 8.126513 6.380981 4.271946 3.738745 5.813137 8.059328 2.418078 6.608403 9.030252 8.708932 1.393709 2.783401 4.424696 10.370056 10.086586 10.838816 0.000000 2.733852 8.038526 8.447335 5.681326 5.318069 3.680368 6.016994 7.824400 2.426199 6.335439 8.543053 8.742263 2.799985 1.388720 4.888826 9.921151 10.096739 10.620442 2.421415 0.000000 1.767335 8.982564 8.865496 6.574454 5.286116 4.189639 6.471313 8.530213 2.781077 7.038411 9.375133 9.321367 2.406811 2.395918 5.173048 10.746841 10.699409 11.342298 1.388796 1.391593 0.000000 6.431504 4.472307 4.807146 1.900429 3.159047 1.018991 2.427128 3.921235 2.078136 2.436255 4.722662 4.888347 3.360926 2.520075 2.011068 6.086923 6.219168 6.718382 4.492892 3.905136 4.695636 0.000000 4.872999 7.708960 6.341935 5.406399 2.290063 2.752937 4.195743 6.582291 2.159284 5.263223 7.691348 7.035617 1.078275 3.402855 2.802597 8.948742 8.381644 9.244849 2.140168 3.878167 3.380164 3.747576 0.000000 4.875987 6.035525 7.034733 3.752512 4.787867 2.587278 4.660207 6.040561 2.156065 4.609654 6.611045 7.093925 3.401598 1.084318 3.923254 7.976621 8.389100 8.767666 3.867719 2.142199 3.379147 2.270617 4.301256 0.000000 8.943912 4.274737 2.477852 3.170848 2.377490 3.213955 1.013462 2.528205 4.492672 2.051870 3.707923 2.758742 5.014133 5.595392 2.027926 4.706305 3.990431 4.808630 6.405385 6.869671 7.200477 3.424841 4.578124 5.631897 0.000000 13.134245 2.569879 5.202455 5.006468 7.832893 7.409968 5.660129 3.412523 8.756410 4.648134 2.134251 3.845565 9.836539 9.159644 6.994926 1.082197 3.414096 2.170548 11.119507 10.522819 11.417170 6.789010 9.790368 8.521394 5.643498 0.000000 13.085968 5.202100 2.573192 5.614659 6.792519 7.230862 5.053662 3.413205 8.596929 4.683424 3.848900 2.134975 9.268207 9.466928 6.359310 3.414713 1.082126 2.170755 10.643437 10.814250 11.335754 6.997268 8.850285 9.197919 4.557976 4.327421 0.000000 14.186436 4.490509 4.493029 6.087130 8.183440 8.248612 6.138653 3.895524 9.658070 5.389847 3.368295 3.366566 10.549612 10.310638 7.553656 2.145953 2.145294 1.082761 11.912963 11.698888 12.424887 7.798119 10.291171 9.830290 5.812221 2.501605 2.502273 0.000000 2.873117 9.710197 8.720147 7.317040 4.723983 4.624196 6.522779 8.848467 3.397828 7.437650 9.875107 9.400118 2.147118 3.865952 5.110903 11.189870 10.765393 11.585677 1.082556 3.402220 2.151247 5.455058 2.459567 4.950269 7.000967 11.971435 11.255428 12.648240 0.000000 2.878272 8.455303 9.243591 6.207142 6.332213 4.538243 6.840512 8.463221 3.406660 7.000783 9.069997 9.452502 3.882414 2.147568 5.811008 10.439367 10.779801 11.218142 3.403413 1.082430 2.156388 4.579960 4.960590 2.467632 7.740379 10.969093 11.538566 12.285594 4.298055 0.000000 C14H9ClF2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9447,-.3652,-.1861;-3.4882,-2.3713,.7712;-3.3515,2.0322,-.9391;-1.2879,-1.2418,-.6149;.5707,2.062,1.1045;1.008,.069,.035;-1.1841,.7802,.4554;-3.3444,-.1729,-.0873;2.4185,.0362,.0141;-1.8525,-.2703,-.1179;-4.1201,-1.2601,.3268;-4.0542,.9536,-.5098;3.2347,1.1327,.315;3.0086,-1.1802,-.3577;.2069,1.0245,.5566;-5.502,-1.2431,.3366;-5.4346,1.0174,-.5344;-6.156,-.0935,-.103;4.6212,1.0048,.2529;4.3898,-1.3088,-.423;5.1857,-.2104,-.1123;.5264,-.7455,-.3431;2.8026,2.0809,.5921;2.3806,-2.0314,-.5961;-1.7334,1.5255,.8677;-6.0436,-2.1129,.6848;-5.9216,1.917,-.8873;-7.2383,-.0632,-.1087;5.2495,1.8549,.4865;4.8357,-2.2527,-.7092; 0.9357698 0.0947467 0.0884543 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= 524 RedAO= T EigKep= 1.45D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.47D-07 NBFU= 523 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= 526 526 526 526 526 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1459.13346759684 -1459.13346760 1 1.454239036537e+03 -6.716490988045e+03 2.161035563851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016701 LenY= 11323719131 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. PT177.700S 2024-08-22T21:14:08.000 -101.55893 -24.71287 -24.71029 -19.13713 -19.11884 -14.37969 -14.36704 -10.33556 -10.32679 -10.28936 -10.28853 -10.24023 -10.23760 -10.22122 -10.20320 -10.19461 -10.19421 -10.19194 -10.19116 -10.18921 -10.18649 -9.47348 -7.23790 -7.22841 -7.22809 -1.25212 -1.25011 -1.09680 -1.07417 -0.96973 -0.94971 -0.89665 -0.89360 -0.84217 -0.79933 -0.77541 -0.76838 -0.75226 -0.69852 -0.65734 -0.65033 -0.64285 -0.62911 -0.59273 -0.58793 -0.57123 -0.55326 -0.54351 -0.53550 -0.51084 -0.49949 -0.49503 -0.48718 -0.48481 -0.48408 -0.47730 -0.46435 -0.45926 -0.45676 -0.44854 -0.43677 -0.43197 -0.41030 -0.40703 -0.39952 -0.39225 -0.38777 -0.37724 -0.37155 -0.36359 -0.32341 -0.31773 -0.31445 -0.30993 -0.30172 -0.28112 -0.27369 -0.26965 -0.23630 -0.07165 -0.03365 -0.02965 -0.02620 -0.00554 -0.00148 0.00664 0.00941 0.01836 0.02403 0.03101 0.03138 0.03720 0.04426 0.04735 0.04971 0.05611 0.05896 0.06060 0.06354 0.06816 0.07178 0.07643 0.08229 0.08572 0.09074 0.09416 0.09828 0.10693 0.10920 0.11069 0.11660 0.11865 0.12240 0.12405 0.12457 0.13051 0.13584 0.13987 0.14520 0.14606 0.14770 0.15272 0.15479 0.15928 0.15990 0.16233 0.16796 0.17188 0.17669 0.18099 0.18138 0.18603 0.18693 0.19211 0.19725 0.20065 0.20452 0.20693 0.20845 0.21223 0.21407 0.21583 0.21951 0.22275 0.22731 0.23044 0.23251 0.23439 0.23659 0.23896 0.24094 0.24944 0.25146 0.25681 0.25881 0.26020 0.26684 0.27224 0.27590 0.28233 0.28288 0.28390 0.29113 0.29367 0.29787 0.29972 0.30027 0.31056 0.31404 0.31789 0.32425 0.32716 0.33254 0.33641 0.34354 0.34947 0.35022 0.35714 0.35960 0.36313 0.36569 0.37605 0.38076 0.38766 0.39125 0.39385 0.40620 0.41927 0.42371 0.42455 0.43268 0.44060 0.44205 0.45308 0.45775 0.46386 0.47513 0.48632 0.49586 0.50870 0.51315 0.51901 0.52360 0.53264 0.53384 0.54036 0.54127 0.54806 0.55507 0.56784 0.57035 0.57810 0.59143 0.59407 0.60328 0.60843 0.61228 0.61821 0.62591 0.63424 0.63977 0.64508 0.65262 0.65663 0.66497 0.67597 0.68005 0.68545 0.68702 0.69584 0.69654 0.70348 0.71283 0.71728 0.73226 0.73642 0.74118 0.75091 0.75491 0.76014 0.76513 0.80011 0.80508 0.81631 0.83010 0.83201 0.83738 0.84103 0.84266 0.84278 0.85060 0.85541 0.85864 0.86049 0.86519 0.87239 0.88899 0.89545 0.90340 0.90973 0.91982 0.92261 0.93566 0.93891 0.95340 0.96686 0.98534 0.99692 1.00006 1.00713 1.01100 1.01646 1.02761 1.03512 1.04459 1.05638 1.05734 1.07052 1.07475 1.09071 1.10626 1.11556 1.13579 1.14733 1.15522 1.16100 1.17210 1.17878 1.18555 1.19322 1.20263 1.21160 1.22125 1.24108 1.24685 1.26664 1.28392 1.28974 1.29193 1.30199 1.32587 1.33425 1.37266 1.40618 1.41815 1.43010 1.43237 1.43448 1.46345 1.47383 1.49343 1.49430 1.50584 1.51443 1.52514 1.53175 1.54069 1.55614 1.55647 1.55752 1.56554 1.57008 1.58372 1.59195 1.59516 1.61698 1.62852 1.64208 1.65465 1.66843 1.67501 1.68881 1.69928 1.70562 1.71464 1.73561 1.74617 1.75939 1.76949 1.77518 1.78769 1.79607 1.83799 1.85765 1.87420 1.88900 1.89301 1.89997 1.90324 1.90984 1.91887 1.92445 1.92775 1.94381 1.95205 1.95838 1.96207 1.97052 1.97575 1.99467 1.99731 2.03314 2.03721 2.04412 2.06609 2.07731 2.08265 2.10996 2.13520 2.14861 2.16443 2.18331 2.21483 2.22696 2.23286 2.25028 2.27781 2.28108 2.29998 2.31262 2.31913 2.32327 2.37047 2.37931 2.40861 2.41147 2.43210 2.44142 2.44821 2.46307 2.48610 2.53242 2.53709 2.60466 2.62701 2.63610 2.64570 2.65257 2.68254 2.69108 2.69352 2.71763 2.72149 2.72427 2.73413 2.74455 2.74738 2.75377 2.75785 2.75864 2.76927 2.77209 2.78388 2.78696 2.79997 2.80780 2.83056 2.84652 2.86551 2.86673 2.88334 2.89456 2.91003 2.92935 2.93366 2.93606 2.94333 2.95543 3.01800 3.05107 3.06947 3.07256 3.10007 3.12783 3.15277 3.17158 3.17784 3.19048 3.23038 3.26637 3.31186 3.32851 3.33725 3.33786 3.35397 3.37641 3.38601 3.44145 3.48433 3.49914 3.52738 3.56542 3.59667 3.61898 3.62807 3.66306 3.70179 3.76133 3.77632 3.77816 3.78398 3.85765 3.87185 3.89551 3.90376 3.93485 3.95903 3.96261 3.98254 3.98853 4.00986 4.02876 4.09691 4.10428 4.12215 4.14229 4.16410 4.28231 4.68797 4.81180 4.83276 4.84133 4.86398 4.88023 4.94257 5.05317 5.07123 5.16786 5.25590 5.33305 5.74589 5.83025 6.31069 6.33838 6.46606 6.47429 6.70435 6.77082 9.77052 23.50426 23.56237 23.83119 23.84502 23.84743 23.91207 23.94611 23.94911 24.02914 24.03361 24.07160 24.09533 24.16966 24.17115 25.82365 26.11585 26.58938 35.58457 35.64920 49.99835 50.02189 66.78651 66.79445 215.76105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.325674 -0.180417 -0.174363 -0.402206 -0.480560 -0.257401 -0.231680 2.005281 -0.181415 -0.095587 -0.939501 -1.214483 0.322857 -0.380511 0.510604 0.271910 0.268383 -0.384894 -0.896264 -0.699655 0.754056 0.374245 0.183043 0.175316 0.390648 0.183675 0.183782 0.193181 0.187931 0.188351 -0.00000 -8.7319 -0.5661 -0.3414 8.7569 -97.4484 -131.4925 -132.1150 -7.1794 -3.6302 -2.0250 22.9036 -11.1406 -11.7630 -7.1794 -3.6302 -2.0250 -505.9335 -13.4746 -0.9376 7.7273 18.2543 4.7611 -14.2331 -3.9235 -8.8404 12.8511 -11856.6991 -1177.8160 -322.6890 107.5405 56.2105 -39.1836 -22.5810 -4.8962 -27.6629 -2177.4634 -2318.4556 -260.8473 -15.3764 -20.5409 -11.2690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Diflubenzuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1459.1334676 RMSD=4.153e-09 Dipole=3.4347379,0.2261983,-0.1451661 Quadrupole=17.0589698,-8.188158,-8.8708118,-5.1550949,2.8969417,1.4921546 PG=C01 [X(C14H9Cl1F2N2O2)] 0 -6.9210724968 0.3363326869 -0.1973341884 0 3.5068073359 2.4076310212 0.6715760427 0 3.3812285983 -2.0623855345 -0.8572254753 0 1.3089233418 1.216624295 -0.6659516289 0 -0.5400065363 -2.0191286345 1.1879745774 0 -0.9831253018 -0.072682015 0.0381530392 0 1.2110380274 -0.7602312812 0.4860815935 0 3.368536387 0.1756138931 -0.0962431255 0 -2.3936946441 -0.0444978509 0.0166659154 0 1.8763279418 0.2676836288 -0.1300039128 0 4.141520962 1.2809375324 0.2726983909 0 4.0811371207 -0.9653343919 -0.4727619338 0 -3.2068864035 -1.129929714 0.3625843336 0 -2.9872686345 1.15412667 -0.4041665227 0 -0.1793054736 -1.0039442402 0.597898368 0 5.5234331397 1.2679481423 0.2824167991 0 5.4617785333 -1.0264104958 -0.4954642246 0 6.1803303219 0.1031001739 -0.1102111072 0 -4.5936895492 -1.0083872809 0.2960246954 0 -4.3688429561 1.2763178951 -0.4739227162 0 -5.1616370623 0.1893566202 -0.1182203149 0 -0.5038521312 0.7269698685 -0.3731834558 0 -2.7720881758 -2.0648950565 0.677968356 0 -2.3616328221 1.9965181657 -0.6774830079 0 1.7624609694 -1.4865659413 0.928208205 0 6.0628492913 2.1527117227 0.5944651385 0 5.9510257201 -1.9383820133 -0.8116004775 0 7.2627284538 0.075541403 -0.1152413027 0 -5.2196090523 -1.8498482322 0.5645297733 0 -4.8173443033 2.2065598219 -0.7981923523 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H9ClF2N2O2)] 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 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9211,.3363,-.1973;3.5068,2.4076,.6716;3.3812,-2.0624,-.8572;1.3089,1.2166,-.666;-.54,-2.0191,1.188;-.9831,-.0727,.0382;1.211,-.7602,.4861;3.3685,.1756,-.0962;-2.3937,-.0445,.0167;1.8763,.2677,-.13;4.1415,1.2809,.2727;4.0811,-.9653,-.4728;-3.2069,-1.1299,.3626;-2.9873,1.1541,-.4042;-.1793,-1.0039,.5979;5.5234,1.2679,.2824;5.4618,-1.0264,-.4955;6.1803,.1031,-.1102;-4.5937,-1.0084,.296;-4.3688,1.2763,-.4739;-5.1616,.1894,-.1182;-.5039,.727,-.3732;-2.7721,-2.0649,.678;-2.3616,1.9965,-.6775;1.7625,-1.4866,.9282;6.0628,2.1527,.5945;5.951,-1.9384,-.8116;7.2627,.0755,-.1152;-5.2196,-1.8498,.5645;-4.8173,2.2066,-.7982; oldchk=opt-b3lyp-pople.chk #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 Diflubenzuron 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 25 26 27 28 29 30 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 524 A 524 845 545 79 79 1642.0982178070 30 30 30 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 -0.0283702407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.667050 0.000000 10.598430 4.725892 0.000000 8.290196 2.835167 3.883676 0.000000 6.941562 6.019931 4.422759 4.162413 0.000000 5.956674 5.168430 4.879366 2.722418 2.303714 0.000000 8.234120 3.916672 2.865276 2.290135 2.267958 2.342588 0.000000 10.291360 2.364438 2.363873 2.377031 4.662919 4.360811 2.422748 0.000000 4.548404 6.423221 6.179425 3.970614 2.950812 1.411014 3.704959 5.767539 0.000000 8.797926 2.807199 2.867542 1.228689 3.578442 2.884545 1.370686 1.495427 4.283931 0.000000 11.112794 1.353293 3.610067 2.984763 5.800420 5.305591 3.577657 1.398343 6.673183 2.513951 0.000000 11.082365 3.607805 1.356910 3.533191 5.022300 5.167651 3.032972 1.396900 6.558272 2.549314 2.367508 0.000000 4.032197 7.594965 6.764663 5.191988 2.929879 2.483574 4.435086 6.719461 1.399680 5.294812 7.734304 7.337587 0.000000 4.023230 6.700859 7.149054 4.304614 4.312024 2.391087 4.699265 6.438056 1.402188 4.951315 7.161974 7.379646 2.419308 0.000000 6.919549 5.023117 3.989372 2.956868 1.228371 1.351551 1.415964 3.802680 2.482315 2.524383 4.898569 4.393083 3.039324 3.680497 0.000000 12.488546 2.348851 4.120552 4.320200 6.956307 6.647726 4.769879 2.445436 8.029573 3.804208 1.382007 2.763705 9.053989 8.539110 6.146727 0.000000 12.461178 4.120259 2.352191 4.722973 6.311963 6.536905 4.370707 2.446610 7.933151 3.829321 2.767130 1.382178 8.711643 8.726367 5.746110 2.423424 0.000000 13.103768 3.615215 3.616950 5.027861 7.166036 7.167148 5.078855 2.812763 8.576234 4.307194 2.385511 2.383193 9.479649 9.232331 6.493992 1.393751 1.393029 0.000000 2.732835 8.799333 8.126513 6.380981 4.271946 3.738745 5.813137 8.059328 2.418078 6.608403 9.030252 8.708932 1.393709 2.783401 4.424696 10.370056 10.086586 10.838816 0.000000 2.733852 8.038526 8.447335 5.681326 5.318069 3.680368 6.016994 7.824400 2.426199 6.335439 8.543053 8.742263 2.799985 1.388720 4.888826 9.921151 10.096739 10.620442 2.421415 0.000000 1.767335 8.982564 8.865496 6.574454 5.286116 4.189639 6.471313 8.530213 2.781077 7.038411 9.375133 9.321367 2.406811 2.395918 5.173048 10.746841 10.699409 11.342298 1.388796 1.391593 0.000000 6.431504 4.472307 4.807146 1.900429 3.159047 1.018991 2.427128 3.921235 2.078136 2.436255 4.722662 4.888347 3.360926 2.520075 2.011068 6.086923 6.219168 6.718382 4.492892 3.905136 4.695636 0.000000 4.872999 7.708960 6.341935 5.406399 2.290063 2.752937 4.195743 6.582291 2.159284 5.263223 7.691348 7.035617 1.078275 3.402855 2.802597 8.948742 8.381644 9.244849 2.140168 3.878167 3.380164 3.747576 0.000000 4.875987 6.035525 7.034733 3.752512 4.787867 2.587278 4.660207 6.040561 2.156065 4.609654 6.611045 7.093925 3.401598 1.084318 3.923254 7.976621 8.389100 8.767666 3.867719 2.142199 3.379147 2.270617 4.301256 0.000000 8.943912 4.274737 2.477852 3.170848 2.377490 3.213955 1.013462 2.528205 4.492672 2.051870 3.707923 2.758742 5.014133 5.595392 2.027926 4.706305 3.990431 4.808630 6.405385 6.869671 7.200477 3.424841 4.578124 5.631897 0.000000 13.134245 2.569879 5.202455 5.006468 7.832893 7.409968 5.660129 3.412523 8.756410 4.648134 2.134251 3.845565 9.836539 9.159644 6.994926 1.082197 3.414096 2.170548 11.119507 10.522819 11.417170 6.789010 9.790368 8.521394 5.643498 0.000000 13.085968 5.202100 2.573192 5.614659 6.792519 7.230862 5.053662 3.413205 8.596929 4.683424 3.848900 2.134975 9.268207 9.466928 6.359310 3.414713 1.082126 2.170755 10.643437 10.814250 11.335754 6.997268 8.850285 9.197919 4.557976 4.327421 0.000000 14.186436 4.490509 4.493029 6.087130 8.183440 8.248612 6.138653 3.895524 9.658070 5.389847 3.368295 3.366566 10.549612 10.310638 7.553656 2.145953 2.145294 1.082761 11.912963 11.698888 12.424887 7.798119 10.291171 9.830290 5.812221 2.501605 2.502273 0.000000 2.873117 9.710197 8.720147 7.317040 4.723983 4.624196 6.522779 8.848467 3.397828 7.437650 9.875107 9.400118 2.147118 3.865952 5.110903 11.189870 10.765393 11.585677 1.082556 3.402220 2.151247 5.455058 2.459567 4.950269 7.000967 11.971435 11.255428 12.648240 0.000000 2.878272 8.455303 9.243591 6.207142 6.332213 4.538243 6.840512 8.463221 3.406660 7.000783 9.069997 9.452502 3.882414 2.147568 5.811008 10.439367 10.779801 11.218142 3.403413 1.082430 2.156388 4.579960 4.960590 2.467632 7.740379 10.969093 11.538566 12.285594 4.298055 0.000000 C14H9ClF2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9447,-.3652,-.1861;-3.4882,-2.3713,.7712;-3.3515,2.0322,-.9391;-1.2879,-1.2418,-.6149;.5707,2.062,1.1045;1.008,.069,.035;-1.1841,.7802,.4554;-3.3444,-.1729,-.0873;2.4185,.0362,.0141;-1.8525,-.2703,-.1179;-4.1201,-1.2601,.3268;-4.0542,.9536,-.5098;3.2347,1.1327,.315;3.0086,-1.1802,-.3577;.2069,1.0245,.5566;-5.502,-1.2431,.3366;-5.4346,1.0174,-.5344;-6.156,-.0935,-.103;4.6212,1.0048,.2529;4.3898,-1.3088,-.423;5.1857,-.2104,-.1123;.5264,-.7455,-.3431;2.8026,2.0809,.5921;2.3806,-2.0314,-.5961;-1.7334,1.5255,.8677;-6.0436,-2.1129,.6848;-5.9216,1.917,-.8873;-7.2383,-.0632,-.1087;5.2495,1.8549,.4865;4.8357,-2.2527,-.7092; 0.9357698 0.0947467 0.0884543 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= 524 RedAO= T EigKep= 1.45D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.47D-07 NBFU= 523 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= 526 526 526 526 526 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1459.13346759684 -1459.13346760 1 1.454239036537e+03 -6.716490988045e+03 2.161035563851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016701 LenY= 11323719131 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 3.9857 311.07 0.2686 0.000 79 80 0.70359 -1458.98699631 2 Singlet-A 4.6593 266.10 0.0287 0.000 76 83 0.18072 78 80 0.67967 3 Singlet-A 4.7522 260.90 0.0067 0.000 77 80 0.35061 77 81 0.21824 79 82 0.56402 4 Singlet-A 4.8846 253.83 0.2374 0.000 72 80 -0.24183 75 80 0.34223 76 80 0.51581 79 81 -0.16339 5 Singlet-A 5.0427 245.87 0.3571 0.000 72 80 -0.10734 75 80 0.28369 77 80 0.21407 79 81 0.57417 6 Singlet-A 5.1201 242.15 0.0580 0.000 77 80 0.54098 77 81 -0.10287 79 81 -0.27227 79 82 -0.30740 7 Singlet-A 5.2050 238.20 0.0170 0.000 75 80 0.45844 76 80 -0.41018 77 80 -0.18430 79 81 -0.20765 8 Singlet-A 5.3374 232.29 0.0009 0.000 79 83 0.70409 9 Singlet-A 5.5881 221.87 0.0423 0.000 71 80 0.14201 72 80 0.58321 75 80 0.22008 75 81 0.14905 76 80 0.14701 10 Singlet-A 5.6274 220.32 0.0008 0.000 79 85 0.43782 79 86 0.52616 79 87 -0.13318 PT7006.100S 2024-08-22T21:28:48.000 -101.55893 -24.71287 -24.71029 -19.13713 -19.11884 -14.37969 -14.36704 -10.33556 -10.32679 -10.28936 -10.28853 -10.24023 -10.23760 -10.22122 -10.20320 -10.19461 -10.19421 -10.19194 -10.19116 -10.18921 -10.18649 -9.47348 -7.23790 -7.22841 -7.22809 -1.25212 -1.25011 -1.09680 -1.07417 -0.96973 -0.94971 -0.89665 -0.89360 -0.84217 -0.79933 -0.77541 -0.76838 -0.75226 -0.69852 -0.65734 -0.65033 -0.64285 -0.62911 -0.59273 -0.58793 -0.57123 -0.55326 -0.54351 -0.53550 -0.51084 -0.49949 -0.49503 -0.48718 -0.48481 -0.48408 -0.47730 -0.46435 -0.45926 -0.45676 -0.44854 -0.43677 -0.43197 -0.41030 -0.40703 -0.39952 -0.39225 -0.38777 -0.37724 -0.37155 -0.36359 -0.32341 -0.31773 -0.31445 -0.30993 -0.30172 -0.28112 -0.27369 -0.26965 -0.23630 -0.07165 -0.03365 -0.02965 -0.02620 -0.00554 -0.00148 0.00664 0.00941 0.01836 0.02403 0.03101 0.03138 0.03720 0.04426 0.04735 0.04971 0.05611 0.05896 0.06060 0.06354 0.06816 0.07178 0.07643 0.08229 0.08572 0.09074 0.09416 0.09828 0.10693 0.10920 0.11069 0.11660 0.11865 0.12240 0.12405 0.12457 0.13051 0.13584 0.13987 0.14520 0.14606 0.14770 0.15272 0.15479 0.15928 0.15990 0.16233 0.16796 0.17188 0.17669 0.18099 0.18138 0.18603 0.18693 0.19211 0.19725 0.20065 0.20452 0.20693 0.20845 0.21223 0.21407 0.21583 0.21951 0.22275 0.22731 0.23044 0.23251 0.23439 0.23659 0.23896 0.24094 0.24944 0.25146 0.25681 0.25881 0.26020 0.26684 0.27224 0.27590 0.28233 0.28288 0.28390 0.29113 0.29367 0.29787 0.29972 0.30027 0.31056 0.31404 0.31789 0.32425 0.32716 0.33254 0.33641 0.34354 0.34947 0.35022 0.35714 0.35960 0.36313 0.36569 0.37605 0.38076 0.38766 0.39125 0.39385 0.40620 0.41927 0.42371 0.42455 0.43268 0.44060 0.44205 0.45308 0.45775 0.46386 0.47513 0.48632 0.49586 0.50870 0.51315 0.51901 0.52360 0.53264 0.53384 0.54036 0.54127 0.54806 0.55507 0.56784 0.57035 0.57810 0.59143 0.59407 0.60328 0.60843 0.61228 0.61821 0.62591 0.63424 0.63977 0.64508 0.65262 0.65663 0.66497 0.67597 0.68005 0.68545 0.68702 0.69584 0.69654 0.70348 0.71283 0.71728 0.73226 0.73642 0.74118 0.75091 0.75491 0.76014 0.76513 0.80011 0.80508 0.81631 0.83010 0.83201 0.83738 0.84103 0.84266 0.84278 0.85060 0.85541 0.85864 0.86049 0.86519 0.87239 0.88899 0.89545 0.90340 0.90973 0.91982 0.92261 0.93566 0.93891 0.95340 0.96686 0.98534 0.99692 1.00006 1.00713 1.01100 1.01646 1.02761 1.03512 1.04459 1.05638 1.05734 1.07052 1.07475 1.09071 1.10626 1.11556 1.13579 1.14733 1.15522 1.16100 1.17210 1.17878 1.18555 1.19322 1.20263 1.21160 1.22125 1.24108 1.24685 1.26664 1.28392 1.28974 1.29193 1.30199 1.32587 1.33425 1.37266 1.40618 1.41815 1.43010 1.43237 1.43448 1.46345 1.47383 1.49343 1.49430 1.50584 1.51443 1.52514 1.53175 1.54069 1.55614 1.55647 1.55752 1.56554 1.57008 1.58372 1.59195 1.59516 1.61698 1.62852 1.64208 1.65465 1.66843 1.67501 1.68881 1.69928 1.70562 1.71464 1.73561 1.74617 1.75939 1.76949 1.77518 1.78769 1.79607 1.83799 1.85765 1.87420 1.88900 1.89301 1.89997 1.90324 1.90984 1.91887 1.92445 1.92775 1.94381 1.95205 1.95838 1.96207 1.97052 1.97575 1.99467 1.99731 2.03314 2.03721 2.04412 2.06609 2.07731 2.08265 2.10996 2.13520 2.14861 2.16443 2.18331 2.21483 2.22696 2.23286 2.25028 2.27781 2.28108 2.29998 2.31262 2.31913 2.32327 2.37047 2.37931 2.40861 2.41147 2.43210 2.44142 2.44821 2.46307 2.48610 2.53242 2.53709 2.60466 2.62701 2.63610 2.64570 2.65257 2.68254 2.69108 2.69352 2.71763 2.72149 2.72427 2.73413 2.74455 2.74738 2.75377 2.75785 2.75864 2.76927 2.77209 2.78388 2.78696 2.79997 2.80780 2.83056 2.84652 2.86551 2.86673 2.88334 2.89456 2.91003 2.92935 2.93366 2.93606 2.94333 2.95543 3.01800 3.05107 3.06947 3.07256 3.10007 3.12783 3.15277 3.17158 3.17784 3.19048 3.23038 3.26637 3.31186 3.32851 3.33725 3.33786 3.35397 3.37641 3.38601 3.44145 3.48433 3.49914 3.52738 3.56542 3.59667 3.61898 3.62807 3.66306 3.70179 3.76133 3.77632 3.77816 3.78398 3.85765 3.87185 3.89551 3.90376 3.93485 3.95903 3.96261 3.98254 3.98853 4.00986 4.02876 4.09691 4.10428 4.12215 4.14229 4.16410 4.28231 4.68797 4.81180 4.83276 4.84133 4.86398 4.88023 4.94257 5.05317 5.07123 5.16786 5.25590 5.33305 5.74589 5.83025 6.31069 6.33838 6.46606 6.47429 6.70435 6.77082 9.77052 23.50426 23.56237 23.83119 23.84502 23.84743 23.91207 23.94611 23.94911 24.02914 24.03361 24.07160 24.09533 24.16966 24.17115 25.82365 26.11585 26.58938 35.58457 35.64920 49.99835 50.02189 66.78651 66.79445 215.76105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.325674 -0.180417 -0.174363 -0.402206 -0.480560 -0.257401 -0.231680 2.005281 -0.181415 -0.095587 -0.939501 -1.214483 0.322857 -0.380511 0.510604 0.271910 0.268383 -0.384894 -0.896264 -0.699655 0.754056 0.374245 0.183043 0.175316 0.390648 0.183675 0.183782 0.193181 0.187931 0.188351 -0.00000 -8.7319 -0.5661 -0.3414 8.7569 -97.4484 -131.4925 -132.1150 -7.1794 -3.6302 -2.0250 22.9036 -11.1406 -11.7630 -7.1794 -3.6302 -2.0250 -505.9335 -13.4746 -0.9376 7.7273 18.2543 4.7611 -14.2331 -3.9235 -8.8404 12.8511 -11856.6991 -1177.8160 -322.6890 107.5405 56.2105 -39.1836 -22.5810 -4.8962 -27.6629 -2177.4634 -2318.4556 -260.8473 -15.3764 -20.5409 -11.2690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Diflubenzuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1459.1334676 RMSD=4.077e-09 PG=C01 [X(C14H9Cl1F2N2O2)] 0 -6.9210724968 0.3363326869 -0.1973341884 0 3.5068073359 2.4076310212 0.6715760427 0 3.3812285983 -2.0623855345 -0.8572254753 0 1.3089233418 1.216624295 -0.6659516289 0 -0.5400065363 -2.0191286345 1.1879745774 0 -0.9831253018 -0.072682015 0.0381530392 0 1.2110380274 -0.7602312812 0.4860815935 0 3.368536387 0.1756138931 -0.0962431255 0 -2.3936946441 -0.0444978509 0.0166659154 0 1.8763279418 0.2676836288 -0.1300039128 0 4.141520962 1.2809375324 0.2726983909 0 4.0811371207 -0.9653343919 -0.4727619338 0 -3.2068864035 -1.129929714 0.3625843336 0 -2.9872686345 1.15412667 -0.4041665227 0 -0.1793054736 -1.0039442402 0.597898368 0 5.5234331397 1.2679481423 0.2824167991 0 5.4617785333 -1.0264104958 -0.4954642246 0 6.1803303219 0.1031001739 -0.1102111072 0 -4.5936895492 -1.0083872809 0.2960246954 0 -4.3688429561 1.2763178951 -0.4739227162 0 -5.1616370623 0.1893566202 -0.1182203149 0 -0.5038521312 0.7269698685 -0.3731834558 0 -2.7720881758 -2.0648950565 0.677968356 0 -2.3616328221 1.9965181657 -0.6774830079 0 1.7624609694 -1.4865659413 0.928208205 0 6.0628492913 2.1527117227 0.5944651385 0 5.9510257201 -1.9383820133 -0.8116004775 0 7.2627284538 0.075541403 -0.1152413027 0 -5.2196090523 -1.8498482322 0.5645297733 0 -4.8173443033 2.2065598219 -0.7981923523 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H9ClF2N2O2)] 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 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9211,.3363,-.1973;3.5068,2.4076,.6716;3.3812,-2.0624,-.8572;1.3089,1.2166,-.666;-.54,-2.0191,1.188;-.9831,-.0727,.0382;1.211,-.7602,.4861;3.3685,.1756,-.0962;-2.3937,-.0445,.0167;1.8763,.2677,-.13;4.1415,1.2809,.2727;4.0811,-.9653,-.4728;-3.2069,-1.1299,.3626;-2.9873,1.1541,-.4042;-.1793,-1.0039,.5979;5.5234,1.2679,.2824;5.4618,-1.0264,-.4955;6.1803,.1031,-.1102;-4.5937,-1.0084,.296;-4.3688,1.2763,-.4739;-5.1616,.1894,-.1182;-.5039,.727,-.3732;-2.7721,-2.0649,.678;-2.3616,1.9965,-.6775;1.7625,-1.4866,.9282;6.0628,2.1527,.5945;5.951,-1.9384,-.8116;7.2627,.0755,-.1152;-5.2196,-1.8498,.5645;-4.8173,2.2066,-.7982; oldchk=opt-b3lyp-pople.chk #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 Diflubenzuron 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 25 26 27 28 29 30 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1034 A 908 A 908 1334 1034 79 79 1642.0982178070 30 30 30 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 -0.0283702407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.667050 0.000000 10.598430 4.725892 0.000000 8.290196 2.835167 3.883676 0.000000 6.941562 6.019931 4.422759 4.162413 0.000000 5.956674 5.168430 4.879366 2.722418 2.303714 0.000000 8.234120 3.916672 2.865276 2.290135 2.267958 2.342588 0.000000 10.291360 2.364438 2.363873 2.377031 4.662919 4.360811 2.422748 0.000000 4.548404 6.423221 6.179425 3.970614 2.950812 1.411014 3.704959 5.767539 0.000000 8.797926 2.807199 2.867542 1.228689 3.578442 2.884545 1.370686 1.495427 4.283931 0.000000 11.112794 1.353293 3.610067 2.984763 5.800420 5.305591 3.577657 1.398343 6.673183 2.513951 0.000000 11.082365 3.607805 1.356910 3.533191 5.022300 5.167651 3.032972 1.396900 6.558272 2.549314 2.367508 0.000000 4.032197 7.594965 6.764663 5.191988 2.929879 2.483574 4.435086 6.719461 1.399680 5.294812 7.734304 7.337587 0.000000 4.023230 6.700859 7.149054 4.304614 4.312024 2.391087 4.699265 6.438056 1.402188 4.951315 7.161974 7.379646 2.419308 0.000000 6.919549 5.023117 3.989372 2.956868 1.228371 1.351551 1.415964 3.802680 2.482315 2.524383 4.898569 4.393083 3.039324 3.680497 0.000000 12.488546 2.348851 4.120552 4.320200 6.956307 6.647726 4.769879 2.445436 8.029573 3.804208 1.382007 2.763705 9.053989 8.539110 6.146727 0.000000 12.461178 4.120259 2.352191 4.722973 6.311963 6.536905 4.370707 2.446610 7.933151 3.829321 2.767130 1.382178 8.711643 8.726367 5.746110 2.423424 0.000000 13.103768 3.615215 3.616950 5.027861 7.166036 7.167148 5.078855 2.812763 8.576234 4.307194 2.385511 2.383193 9.479649 9.232331 6.493992 1.393751 1.393029 0.000000 2.732835 8.799333 8.126513 6.380981 4.271946 3.738745 5.813137 8.059328 2.418078 6.608403 9.030252 8.708932 1.393709 2.783401 4.424696 10.370056 10.086586 10.838816 0.000000 2.733852 8.038526 8.447335 5.681326 5.318069 3.680368 6.016994 7.824400 2.426199 6.335439 8.543053 8.742263 2.799985 1.388720 4.888826 9.921151 10.096739 10.620442 2.421415 0.000000 1.767335 8.982564 8.865496 6.574454 5.286116 4.189639 6.471313 8.530213 2.781077 7.038411 9.375133 9.321367 2.406811 2.395918 5.173048 10.746841 10.699409 11.342298 1.388796 1.391593 0.000000 6.431504 4.472307 4.807146 1.900429 3.159047 1.018991 2.427128 3.921235 2.078136 2.436255 4.722662 4.888347 3.360926 2.520075 2.011068 6.086923 6.219168 6.718382 4.492892 3.905136 4.695636 0.000000 4.872999 7.708960 6.341935 5.406399 2.290063 2.752937 4.195743 6.582291 2.159284 5.263223 7.691348 7.035617 1.078275 3.402855 2.802597 8.948742 8.381644 9.244849 2.140168 3.878167 3.380164 3.747576 0.000000 4.875987 6.035525 7.034733 3.752512 4.787867 2.587278 4.660207 6.040561 2.156065 4.609654 6.611045 7.093925 3.401598 1.084318 3.923254 7.976621 8.389100 8.767666 3.867719 2.142199 3.379147 2.270617 4.301256 0.000000 8.943912 4.274737 2.477852 3.170848 2.377490 3.213955 1.013462 2.528205 4.492672 2.051870 3.707923 2.758742 5.014133 5.595392 2.027926 4.706305 3.990431 4.808630 6.405385 6.869671 7.200477 3.424841 4.578124 5.631897 0.000000 13.134245 2.569879 5.202455 5.006468 7.832893 7.409968 5.660129 3.412523 8.756410 4.648134 2.134251 3.845565 9.836539 9.159644 6.994926 1.082197 3.414096 2.170548 11.119507 10.522819 11.417170 6.789010 9.790368 8.521394 5.643498 0.000000 13.085968 5.202100 2.573192 5.614659 6.792519 7.230862 5.053662 3.413205 8.596929 4.683424 3.848900 2.134975 9.268207 9.466928 6.359310 3.414713 1.082126 2.170755 10.643437 10.814250 11.335754 6.997268 8.850285 9.197919 4.557976 4.327421 0.000000 14.186436 4.490509 4.493029 6.087130 8.183440 8.248612 6.138653 3.895524 9.658070 5.389847 3.368295 3.366566 10.549612 10.310638 7.553656 2.145953 2.145294 1.082761 11.912963 11.698888 12.424887 7.798119 10.291171 9.830290 5.812221 2.501605 2.502273 0.000000 2.873117 9.710197 8.720147 7.317040 4.723983 4.624196 6.522779 8.848467 3.397828 7.437650 9.875107 9.400118 2.147118 3.865952 5.110903 11.189870 10.765393 11.585677 1.082556 3.402220 2.151247 5.455058 2.459567 4.950269 7.000967 11.971435 11.255428 12.648240 0.000000 2.878272 8.455303 9.243591 6.207142 6.332213 4.538243 6.840512 8.463221 3.406660 7.000783 9.069997 9.452502 3.882414 2.147568 5.811008 10.439367 10.779801 11.218142 3.403413 1.082430 2.156388 4.579960 4.960590 2.467632 7.740379 10.969093 11.538566 12.285594 4.298055 0.000000 C14H9ClF2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6118063999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;6;7;4;5;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.9447,-.3652,-.1861;-3.4882,-2.3713,.7712;-3.3515,2.0322,-.9391;-1.2879,-1.2418,-.6149;.5707,2.062,1.1045;1.008,.069,.035;-1.1841,.7802,.4554;-3.3444,-.1729,-.0873;2.4185,.0362,.0141;-1.8525,-.2703,-.1179;-4.1201,-1.2601,.3268;-4.0542,.9536,-.5098;3.2347,1.1327,.315;3.0086,-1.1802,-.3577;.2069,1.0245,.5566;-5.502,-1.2431,.3366;-5.4346,1.0174,-.5344;-6.156,-.0935,-.103;4.6212,1.0048,.2529;4.3898,-1.3088,-.423;5.1857,-.2104,-.1123;.5264,-.7455,-.3431;2.8026,2.0809,.5921;2.3806,-2.0314,-.5961;-1.7334,1.5255,.8677;-6.0436,-2.1129,.6848;-5.9216,1.917,-.8873;-7.2383,-.0632,-.1087;5.2495,1.8549,.4865;4.8357,-2.2527,-.7092; 0.9357698 0.0947467 0.0884543 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= 908 RedAO= T EigKep= 1.00D-06 NBF= 908 NBsUse= 906 1.00D-06 EigRej= 9.89D-07 NBFU= 906 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= 982 982 982 982 982 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1459.13658205174 -1459.20591596188 -0.069333910139 -1459.20591469580 0.000001266082 -1459.20631091607 -0.000396220270 -1459.20636924948 -0.000058333414 -1459.20637279078 -0.000003541296 -1459.20637342316 -0.000000632381 -1459.20637345939 -0.000000036235 -1459.20637346581 -0.000000006419 -1459.20637346609 -0.000000000274 -1459.20637346635 -0.000000000263 -1459.20637346615 0.000000000204 -1459.20637346614 0.000000000007 -1459.20637347 13 1.453880792903e+03 -6.716632432252e+03 2.161462345823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322465137 LenY= 11321394947 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. PT8581.600S 2024-08-22T21:46:45.000 -101.55688 -24.71224 -24.70974 -19.13497 -19.11713 -14.37724 -14.36488 -10.33173 -10.32291 -10.28653 -10.28569 -10.23810 -10.23549 -10.21835 -10.20114 -10.19203 -10.19164 -10.19013 -10.18936 -10.18750 -10.18476 -9.47156 -7.23527 -7.22687 -7.22655 -1.24852 -1.24658 -1.09232 -1.06960 -0.96649 -0.94662 -0.89359 -0.89043 -0.83957 -0.79641 -0.77267 -0.76644 -0.74973 -0.69564 -0.65483 -0.64785 -0.64024 -0.62679 -0.59052 -0.58559 -0.56871 -0.55075 -0.54103 -0.53312 -0.50850 -0.49841 -0.49304 -0.48589 -0.48309 -0.48268 -0.47526 -0.46204 -0.45803 -0.45492 -0.44650 -0.43512 -0.43045 -0.40879 -0.40626 -0.39738 -0.38999 -0.38572 -0.37625 -0.37008 -0.36287 -0.32247 -0.31607 -0.31376 -0.30898 -0.30006 -0.27980 -0.27321 -0.26818 -0.23557 -0.07043 -0.03350 -0.03022 -0.02504 -0.00488 -0.00224 0.00462 0.00846 0.01706 0.02307 0.02982 0.03023 0.03608 0.04383 0.04630 0.04734 0.05506 0.05831 0.05950 0.06257 0.06700 0.06999 0.07582 0.08111 0.08413 0.09014 0.09288 0.09680 0.10566 0.10906 0.10974 0.11536 0.11780 0.12205 0.12238 0.12487 0.12927 0.13330 0.13689 0.14242 0.14374 0.14549 0.15001 0.15269 0.15589 0.15667 0.15919 0.16557 0.16851 0.17289 0.17772 0.17845 0.18163 0.18298 0.18835 0.19345 0.19456 0.19672 0.19743 0.20236 0.20451 0.20849 0.21027 0.21129 0.21545 0.21989 0.22449 0.22559 0.22645 0.23025 0.23286 0.23410 0.24322 0.24471 0.24851 0.25111 0.25290 0.25840 0.26423 0.27192 0.27258 0.27390 0.27677 0.27905 0.28026 0.28654 0.28822 0.29332 0.29388 0.29514 0.30275 0.30553 0.30872 0.31570 0.31780 0.32528 0.32766 0.33115 0.33552 0.33649 0.34029 0.34446 0.34656 0.35240 0.35799 0.36066 0.36358 0.37018 0.37308 0.37709 0.37854 0.38318 0.38858 0.38862 0.39383 0.39783 0.39824 0.40688 0.41000 0.41502 0.41976 0.42356 0.42678 0.42936 0.43009 0.43538 0.43864 0.44162 0.44819 0.45295 0.45601 0.46340 0.47123 0.47801 0.47890 0.48722 0.49203 0.50272 0.50439 0.51053 0.51780 0.52559 0.52621 0.53324 0.53541 0.53742 0.54449 0.55191 0.55485 0.55730 0.56273 0.56354 0.56837 0.57035 0.57447 0.57837 0.58168 0.58187 0.58841 0.59322 0.59382 0.60102 0.60277 0.60884 0.61057 0.61790 0.61952 0.62282 0.62567 0.62645 0.63468 0.63756 0.64135 0.64409 0.65932 0.66637 0.66749 0.67448 0.67695 0.68044 0.68447 0.68799 0.69336 0.69596 0.70338 0.70962 0.71099 0.71699 0.72046 0.72762 0.73015 0.73717 0.74052 0.74580 0.75086 0.75389 0.76834 0.77272 0.77818 0.78026 0.78852 0.80335 0.81142 0.81199 0.82019 0.82538 0.82781 0.83321 0.83804 0.84197 0.85403 0.86158 0.87093 0.87647 0.88527 0.90020 0.90084 0.92015 0.93336 0.93818 0.94051 0.95048 0.96280 0.96738 0.97847 0.98009 0.98752 0.99782 1.00206 1.00622 1.01332 1.02557 1.03275 1.03718 1.04907 1.05502 1.06494 1.07132 1.08297 1.09004 1.09112 1.09636 1.10178 1.10285 1.11212 1.11865 1.12393 1.13191 1.13522 1.13666 1.14575 1.14748 1.14855 1.15167 1.15608 1.15867 1.16011 1.16872 1.17444 1.17547 1.17858 1.18557 1.19018 1.19734 1.20060 1.20298 1.21287 1.21898 1.22363 1.22760 1.23408 1.23857 1.24637 1.25410 1.26087 1.26425 1.26999 1.27642 1.27874 1.28099 1.28435 1.28703 1.29235 1.29467 1.30093 1.30330 1.30796 1.31512 1.31645 1.32799 1.33220 1.33375 1.33514 1.33960 1.34693 1.35047 1.36331 1.36715 1.37375 1.37841 1.38099 1.39149 1.39766 1.40564 1.41075 1.41629 1.41742 1.42290 1.42803 1.43321 1.44197 1.44605 1.45343 1.45804 1.46325 1.46910 1.47799 1.48540 1.49065 1.49126 1.49953 1.50494 1.51409 1.51922 1.52078 1.52748 1.53349 1.53673 1.54609 1.55456 1.56027 1.57232 1.58009 1.58693 1.58944 1.59246 1.61042 1.62533 1.62762 1.63335 1.65265 1.66172 1.66712 1.67751 1.69347 1.70470 1.70898 1.71220 1.73121 1.74443 1.76612 1.78634 1.79485 1.79774 1.80649 1.82613 1.83501 1.84976 1.85602 1.86625 1.86712 1.88130 1.88497 1.89277 1.92131 1.92586 1.92882 1.93808 1.95305 1.96726 1.98120 1.98615 1.99305 2.00149 2.00476 2.01067 2.01896 2.02267 2.02806 2.04023 2.04857 2.06147 2.07598 2.07785 2.09251 2.09473 2.10359 2.11815 2.12596 2.13834 2.15046 2.17014 2.19936 2.20170 2.21261 2.22806 2.23458 2.24333 2.26280 2.26849 2.28099 2.30216 2.31134 2.32531 2.34174 2.34928 2.35381 2.35835 2.37586 2.38599 2.38917 2.39942 2.41705 2.43504 2.45194 2.47405 2.48387 2.49084 2.50367 2.52311 2.53089 2.54851 2.55862 2.58571 2.59326 2.60752 2.61963 2.62177 2.64430 2.65913 2.66641 2.68515 2.71466 2.72507 2.73727 2.74933 2.76028 2.76410 2.77449 2.77943 2.78667 2.79414 2.79870 2.80923 2.81834 2.82180 2.82505 2.83952 2.84654 2.85619 2.85784 2.86738 2.87186 2.87614 2.88458 2.88885 2.89212 2.90165 2.90675 2.90915 2.92360 2.93944 2.95085 2.95478 2.96046 2.97138 2.97570 2.99852 3.01719 3.02515 3.03873 3.04751 3.04991 3.05824 3.06743 3.08083 3.09587 3.10172 3.11805 3.14233 3.15972 3.16472 3.18043 3.18717 3.19705 3.21208 3.21890 3.22806 3.23526 3.24457 3.25422 3.26639 3.28358 3.28766 3.29227 3.30861 3.31131 3.33062 3.33815 3.34385 3.35401 3.35760 3.36159 3.36467 3.37783 3.38356 3.39307 3.39954 3.40899 3.41711 3.43230 3.44665 3.45019 3.46934 3.47393 3.49073 3.51209 3.51475 3.52942 3.53872 3.55082 3.56825 3.57246 3.58293 3.59930 3.60520 3.61479 3.62840 3.64454 3.65919 3.66383 3.66778 3.67478 3.69167 3.70956 3.72609 3.73473 3.73872 3.74743 3.75473 3.75752 3.77585 3.78027 3.78648 3.79550 3.80974 3.81893 3.85415 3.86322 3.87340 3.90579 3.91456 3.93909 3.95674 3.99169 3.99665 4.01047 4.02860 4.04409 4.06381 4.08950 4.10285 4.11135 4.12288 4.15224 4.15603 4.16350 4.19089 4.19654 4.20742 4.21231 4.23339 4.24163 4.25008 4.25577 4.25748 4.27449 4.28079 4.28246 4.29705 4.31832 4.32299 4.33663 4.33926 4.35139 4.36504 4.38323 4.39525 4.39777 4.41961 4.42872 4.44487 4.46344 4.47898 4.49346 4.50362 4.52893 4.54225 4.54929 4.55449 4.57215 4.57905 4.62210 4.63281 4.65497 4.66171 4.67014 4.67664 4.69250 4.71369 4.71707 4.73268 4.74755 4.75704 4.76133 4.76579 4.77467 4.79305 4.79701 4.81049 4.83305 4.83967 4.86952 4.89894 4.92788 4.95059 4.96474 4.98524 5.00892 5.03365 5.06205 5.07418 5.12638 5.13044 5.14341 5.15204 5.17131 5.21124 5.21749 5.25756 5.26069 5.27727 5.27909 5.29254 5.31385 5.34935 5.35784 5.37594 5.40214 5.43209 5.47741 5.55341 5.58750 5.59745 5.62518 5.63319 5.64715 5.65348 5.71310 5.79172 5.82214 5.84884 5.87100 5.88168 5.91048 5.92846 5.97361 6.01803 6.10040 6.10993 6.16618 6.26333 6.28333 6.29047 6.40065 6.43908 6.46855 6.48573 6.50529 6.60673 6.62015 6.62118 6.64015 6.66015 6.71789 6.73680 6.74870 6.75051 6.75716 6.82150 6.83509 6.86160 6.88089 6.90472 6.92060 6.93652 6.98421 7.07206 7.07591 7.10072 7.11024 7.11560 7.13926 7.14960 7.15428 7.17373 7.22698 7.23232 7.25240 7.26533 7.27161 7.27834 7.28429 7.29843 7.30950 7.32067 7.33216 7.34475 7.34571 7.36539 7.37718 7.40994 7.41593 7.42236 7.44606 7.46534 7.50117 7.51161 7.51752 7.52420 7.57653 7.58243 7.59463 7.59695 7.60548 7.61349 7.64029 7.65671 7.67435 7.72648 7.74504 7.74855 7.82773 7.84798 7.87518 7.88761 7.92238 7.93477 7.94448 7.96340 7.96364 8.01256 8.05280 8.08001 8.13173 8.15551 8.20683 8.26985 8.27263 8.28820 8.32291 8.33291 8.40021 8.41753 8.45198 8.48333 8.51775 8.58792 8.85564 8.99050 9.35821 9.37343 10.02010 10.32301 10.34567 10.56187 10.65043 10.77154 10.82376 11.09946 11.25008 11.39741 11.49544 14.38581 14.40201 14.46625 14.49066 14.64780 14.66147 14.83662 14.86104 15.07227 15.09404 19.32547 19.34365 19.35795 19.36950 19.38074 19.38821 19.48560 19.49072 19.73176 19.74769 23.96108 24.08479 24.93446 24.94839 24.96956 24.99782 25.09842 25.17534 25.36094 25.36398 25.40965 25.42724 25.78939 25.79157 26.02886 27.06018 28.09014 36.11036 36.17227 50.42436 50.45416 67.02164 67.02757 216.03021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl F F O O N N C C C C C C C C C C C C C C H H H H H H H H H -0.299212 -0.583345 -0.571152 -0.824708 -0.859291 -0.936920 -0.834061 1.515599 0.270259 0.862038 -0.280992 -0.065125 0.292170 -0.256415 1.448635 -0.191695 -0.219709 -0.029795 -0.959015 -0.590160 1.263209 0.367302 0.184125 0.162400 0.287511 0.173637 0.174652 0.164831 0.168926 0.166300 -0.00000 -8.6519 -0.5608 -0.3480 8.6770 -98.7296 -130.7452 -131.4063 -7.0503 -3.5337 -2.2182 21.5641 -10.4515 -11.1126 -7.0503 -3.5337 -2.2182 -500.2755 -13.4581 -0.9257 6.3814 18.3712 4.8363 -14.2036 -3.8290 -8.7993 12.8298 -11919.8068 -1170.8699 -320.5661 108.1785 56.6085 -37.8437 -23.9865 -4.7003 -28.0038 -2173.8076 -2309.4241 -259.0854 -16.4423 -19.9331 -11.0910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-08-22T00:00:00.000 0 Single Point Diflubenzuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1459.2063735 RMSD=1.618e-09 Dipole=3.4032385,0.2239188,-0.1476517 Quadrupole=16.0625527,-7.6637232,-8.3988295,-5.0661271,2.8217567,1.6338342 PG=C01 [X(C14H9Cl1F2N2O2)] 0 -6.9210724968 0.3363326869 -0.1973341884 0 3.5068073359 2.4076310212 0.6715760427 0 3.3812285983 -2.0623855345 -0.8572254753 0 1.3089233418 1.216624295 -0.6659516289 0 -0.5400065363 -2.0191286345 1.1879745774 0 -0.9831253018 -0.072682015 0.0381530392 0 1.2110380274 -0.7602312812 0.4860815935 0 3.368536387 0.1756138931 -0.0962431255 0 -2.3936946441 -0.0444978509 0.0166659154 0 1.8763279418 0.2676836288 -0.1300039128 0 4.141520962 1.2809375324 0.2726983909 0 4.0811371207 -0.9653343919 -0.4727619338 0 -3.2068864035 -1.129929714 0.3625843336 0 -2.9872686345 1.15412667 -0.4041665227 0 -0.1793054736 -1.0039442402 0.597898368 0 5.5234331397 1.2679481423 0.2824167991 0 5.4617785333 -1.0264104958 -0.4954642246 0 6.1803303219 0.1031001739 -0.1102111072 0 -4.5936895492 -1.0083872809 0.2960246954 0 -4.3688429561 1.2763178951 -0.4739227162 0 -5.1616370623 0.1893566202 -0.1182203149 0 -0.5038521312 0.7269698685 -0.3731834558 0 -2.7720881758 -2.0648950565 0.677968356 0 -2.3616328221 1.9965181657 -0.6774830079 0 1.7624609694 -1.4865659413 0.928208205 0 6.0628492913 2.1527117227 0.5944651385 0 5.9510257201 -1.9383820133 -0.8116004775 0 7.2627284538 0.075541403 -0.1152413027 0 -5.2196090523 -1.8498482322 0.5645297733 0 -4.8173443033 2.2065598219 -0.7981923523