Gaussian 16 GINC-BELVIS26 APULGAR Optimization metolachlor CONF33 gas EM64L-G16RevC.01 11-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 76 76 558 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H22ClNO2)] C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.61899999999986 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7477,1.6024,2.2078;-2.0481,-.6742,-2.1864;-.732,3.02,.2902;-.5641,.7859,-.0464;-2.031,.6971,-.2161;.2914,-.3047,-.3864;.5065,-1.3464,.5216;-2.459,-.6143,-.8526;.8951,-.305,-1.6531;-2.7754,.879,1.1045;-.1326,-1.3529,1.8867;-.0515,2.0193,.2283;1.3248,-2.4036,.1267;1.7115,-1.372,-2.0008;.7014,.8301,-2.615;1.9199,-2.4208,-1.12;.7347,-1.935,2.9958;1.4417,2.1066,.5196;-1.9927,-1.9751,-2.6978;-2.33,1.5072,-.8876;-2.0675,-1.4632,-.2745;-3.555,-.6743,-.7829;-2.6372,.0259,1.7684;-3.8439,.9818,.9122;-2.4537,1.7768,1.6252;-.4052,-.3349,2.1586;-1.0744,-1.9116,1.8385;1.5048,-3.2243,.8081;2.1848,-1.3829,-2.9749;1.0829,.5655,-3.5999;-.3464,1.097,-2.7261;1.2377,1.7302,-2.3045;2.5539,-3.2501,-1.4054;1.698,-1.4282,3.0409;.9188,-3.0019,2.8726;.2439,-1.8063,3.9601;2.0656,1.4848,-.1166;1.7425,3.1468,.4294;-1.6653,-1.9116,-3.7346;-2.9702,-2.4735,-2.6773;-1.2762,-2.5978,-2.1479; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369947/Gau-7259.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369947/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolachlor #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 metolachlor CONF33 gas 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7883 1.397 1.3989 1.2117 1.4794 1.4272 1.3636 1.5192 1.5268 1.0939 1.3985 1.4032 1.5074 1.394 1.0992 1.0998 1.3878 1.5004 1.0898 1.0905 1.0865 1.5235 1.0883 1.096 1.5239 1.3816 1.0818 1.3853 1.083 1.0889 1.087 1.0928 1.0823 1.0894 1.0897 1.0897 1.0865 1.0866 1.0891 1.0974 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.6146 121.408 116.7573 120.9192 112.2886 112.1506 107.2728 109.1422 107.761 108.0281 120.4442 118.2386 121.315 121.7332 118.118 120.1446 110.7439 111.3592 110.5656 110.2405 107.5374 106.2307 118.6477 121.5339 119.8031 111.8271 109.655 111.6307 107.783 108.5024 107.2636 114.803 109.1681 109.0669 108.5496 109.0505 105.8229 123.1013 119.5529 117.3033 121.1897 119.6457 119.1634 120.7488 119.3497 119.9007 110.5357 112.072 112.1861 107.7505 106.5765 107.4506 119.9712 119.988 120.0395 110.8416 112.832 110.0418 108.1061 107.8576 106.9623 109.384 107.0466 107.5104 114.7087 108.0729 109.8969 107.7972 112.3484 111.7499 108.1766 108.3008 108.3341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 33 159.5429 36.4948 -81.3627 179.9522 60.8607 -61.1575 -3.5284 119.8041 -121.7384 165.6149 -71.0527 47.4049 -83.6191 95.8407 107.6866 -72.8535 -2.5529 175.0628 166.6469 -15.7374 -68.7282 54.9652 170.3659 166.269 -70.0376 45.3631 49.1928 172.8862 -71.7131 -70.3783 170.1229 51.3959 54.7049 -64.794 176.4791 171.6117 52.1129 -66.6141 -0.8143 178.4376 179.7427 -1.0054 -178.9794 2.4453 0.4755 -178.0998 -143.9432 -21.8253 93.3616 36.8197 158.9377 -85.8754 0.6445 -179.7588 179.9088 -0.4945 0.4389 -179.8821 179.0396 -1.2815 -169.1301 -48.9181 72.0684 12.3107 132.5227 -106.4908 54.8272 -66.578 174.0462 -67.6251 170.9697 51.5939 177.5312 56.126 -63.2498 98.2008 -141.5357 -18.564 -79.5032 40.7603 163.732 0.2417 179.8244 -179.3569 0.2259 -0.7975 179.6199 179.5253 -0.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 577 A 558 A 877 577 1756.6534042316 41 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= 558 RedAO= T EigKep= 1.73D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 6.64D-07 NBFU= 555 Berny optimization. local minimum Step number 17 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00346 0.00441 0.00459 0.00569 0.00616 0.00748 0.01259 0.01589 0.01592 0.01664 0.01763 0.02128 0.02239 0.02266 0.02277 0.02308 0.02336 0.02674 0.03114 0.03993 0.04388 0.04939 0.05302 0.05408 0.05451 0.05541 0.05627 0.05711 0.05770 0.05887 0.06533 0.07091 0.07239 0.07290 0.07904 0.09792 0.10203 0.10650 0.11409 0.13028 0.13150 0.13854 0.15150 0.15798 0.15975 0.15999 0.16000 0.16000 0.16000 0.16006 0.16007 0.16012 0.16029 0.16052 0.16064 0.16085 0.16191 0.16319 0.16463 0.19070 0.20454 0.22031 0.22125 0.22602 0.23516 0.23658 0.24687 0.24959 0.25189 0.25295 0.26466 0.27848 0.29333 0.29704 0.30092 0.30602 0.30870 0.32501 0.32739 0.33382 0.33696 0.33967 0.34002 0.34085 0.34185 0.34423 0.34534 0.34765 0.34783 0.34861 0.34915 0.34931 0.34960 0.35007 0.35124 0.35212 0.35243 0.35595 0.35632 0.35725 0.35773 0.35980 0.39769 0.40854 0.41834 0.43049 0.44085 0.45809 0.46292 0.47525 0.48416 0.48955 0.49672 0.57182 0.58008 0.99181 -2.34992047e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.43901 2.67616 2.67659 2.31020 2.82880 2.72697 2.58850 2.87541 2.89996 2.06566 2.65656 2.66454 2.86464 2.64617 2.07526 2.07729 2.63623 2.84990 2.06327 2.06575 2.05755 2.89755 2.05780 2.07484 2.88866 2.62456 2.04625 2.63076 2.04971 2.06244 2.05906 2.06991 2.04934 2.06414 2.06467 2.06542 2.05195 2.05163 2.06061 2.07696 2.07581 1.98034 2.12329 2.02705 2.12098 1.95786 1.94956 1.85134 1.92553 1.88241 1.89334 2.09793 2.06284 2.12236 2.11919 2.05924 2.10468 1.91743 1.92854 1.92088 1.93171 1.88904 1.87544 2.06668 2.11648 2.09995 1.94667 1.91192 1.92797 1.88945 1.90372 1.88258 2.00753 1.89567 1.89792 1.89807 1.90506 1.85347 2.14638 2.08485 2.05155 2.11420 2.08704 2.08192 2.10793 2.08136 2.09388 1.92963 1.93370 1.95115 1.89455 1.87276 1.87972 2.09578 2.09324 2.09415 1.92966 1.96357 1.91956 1.88831 1.88684 1.87340 1.92489 1.85306 1.86342 1.99450 1.87923 1.94480 1.86904 1.94768 1.93703 1.90145 1.90282 1.90483 2.85274 0.71641 -1.35209 3.11809 1.03868 -1.09006 -0.10644 2.06591 -2.15751 2.87257 -1.23826 0.82151 -1.46335 1.66812 1.84953 -1.30218 -0.04278 3.06785 2.93647 -0.23608 -1.23267 0.90178 2.95272 2.86490 -1.28383 0.76711 0.79978 2.93423 -1.29801 -1.27447 2.91721 0.84585 0.91586 -1.17565 3.03617 2.97427 0.88277 -1.18860 -0.01614 3.11218 3.13593 -0.01894 -3.12033 0.03339 0.01099 -3.11847 -2.50080 -0.36955 1.64030 0.65441 2.78566 -1.48767 0.01107 -3.13841 3.13950 -0.00997 0.00519 3.14039 3.13477 -0.01321 -2.97930 -0.87813 1.21866 0.17465 2.27582 -1.91057 0.96326 -1.15012 3.04571 -1.16670 3.00311 0.91576 3.10151 0.98813 -1.09922 1.72409 -2.47335 -0.30292 -1.38768 0.69807 2.86849 0.00455 3.14108 -3.12919 0.00734 -0.01292 3.13374 3.13512 -0.00141 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00022 -0.00025 -0.00023 -0.00004 -0.00003 -0.00005 -0.00017 -0.00019 -0.00018 -0.00015 -0.00016 -0.00015 0.00002 0.00000 -0.00000 -0.00002 0.00007 -0.00001 0.00010 0.00001 -0.00005 -0.00000 -0.00003 -0.00009 -0.00003 -0.00006 -0.00003 0.00002 -0.00001 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00009 -0.00007 -0.00007 -0.00004 -0.00009 -0.00002 -0.00007 0.00007 0.00008 0.00005 0.00006 -0.00014 -0.00014 -0.00016 -0.00009 -0.00009 -0.00011 0.00005 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 -0.00001 0.00001 -0.00001 0.00007 0.00009 0.00007 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00005 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00004 0.00005 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00006 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00004 0.00001 -0.00006 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00003 -0.00060 -0.00065 -0.00061 0.00019 0.00020 0.00016 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00007 0.00004 0.00001 0.00003 0.00002 0.00003 0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00004 -0.00007 -0.00002 -0.00006 0.00006 -0.00002 0.00005 -0.00003 -0.00004 -0.00005 -0.00006 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00007 0.00006 -0.00069 -0.00071 -0.00074 -0.00077 -0.00079 -0.00082 0.00005 0.00005 0.00005 0.00004 0.00003 0.00004 0.00008 0.00007 0.00008 0.00016 0.00021 0.00016 0.00019 0.00023 0.00019 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 3.43908 2.67620 2.67660 2.31021 2.82882 2.72695 2.58845 2.87541 2.89994 2.06567 2.65659 2.66454 2.86464 2.64617 2.07526 2.07729 2.63624 2.84988 2.06329 2.06576 2.05755 2.89754 2.05780 2.07485 2.88867 2.62457 2.04625 2.63077 2.04971 2.06245 2.05908 2.06991 2.04934 2.06414 2.06468 2.06542 2.05196 2.05163 2.06062 2.07696 2.07581 1.98036 2.12329 2.02704 2.12098 1.95790 1.94957 1.85136 1.92547 1.88240 1.89334 2.09796 2.06283 2.12235 2.11919 2.05924 2.10467 1.91747 1.92856 1.92084 1.93172 1.88903 1.87542 2.06670 2.11645 2.09997 1.94669 1.91195 1.92802 1.88942 1.90369 1.88255 2.00755 1.89568 1.89792 1.89805 1.90505 1.85345 2.14640 2.08482 2.05156 2.11421 2.08705 2.08190 2.10791 2.08137 2.09388 1.92966 1.93367 1.95120 1.89454 1.87275 1.87969 2.09579 2.09324 2.09415 1.92967 1.96360 1.91958 1.88830 1.88683 1.87338 1.92492 1.85306 1.86340 1.99453 1.87924 1.94475 1.86904 1.94769 1.93703 1.90143 1.90279 1.90486 2.85214 0.71576 -1.35269 3.11828 1.03888 -1.08991 -0.10646 2.06587 -2.15754 2.87254 -1.23832 0.82146 -1.46334 1.66812 1.84956 -1.30216 -0.04276 3.06785 2.93647 -0.23610 -1.23269 0.90182 2.95272 2.86488 -1.28380 0.76711 0.79979 2.93430 -1.29798 -1.27445 2.91724 0.84587 0.91589 -1.17560 3.03621 2.97426 0.88277 -1.18860 -0.01617 3.11211 3.13591 -0.01900 -3.12027 0.03337 0.01104 -3.11850 -2.50084 -0.36960 1.64024 0.65440 2.78565 -1.48770 0.01111 -3.13839 3.13950 -0.00999 0.00518 3.14037 3.13484 -0.01315 -2.98000 -0.87883 1.21792 0.17388 2.27504 -1.91139 0.96331 -1.15007 3.04577 -1.16666 3.00315 0.91580 3.10159 0.98821 -1.09914 1.72425 -2.47314 -0.30276 -1.38749 0.69830 2.86868 0.00455 3.14105 -3.12917 0.00734 -0.01292 3.13375 3.13512 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001400 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.174859e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8198 1.4162 1.4164 1.2225 1.4969 1.443 1.3698 1.5216 1.5346 1.0931 1.4058 1.41 1.5159 1.4003 1.0982 1.0993 1.395 1.5081 1.0918 1.0931 1.0888 1.5333 1.0889 1.098 1.5286 1.3889 1.0828 1.3921 1.0847 1.0914 1.0896 1.0953 1.0845 1.0923 1.0926 1.093 1.0858 1.0857 1.0904 1.0991 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.4652 121.6554 116.1416 121.5232 112.1772 111.7016 106.074 110.3245 107.8544 108.4804 120.2028 118.1921 121.6025 121.4206 117.9856 120.5894 109.8604 110.497 110.0584 110.6787 108.2339 107.455 118.4122 121.2656 120.3185 111.5362 109.5447 110.4647 108.2577 109.0752 107.8641 115.023 108.614 108.7425 108.7517 109.1517 106.1962 122.9783 119.4533 117.5449 121.135 119.5785 119.285 120.7752 119.2532 119.9705 110.5598 110.7928 111.7924 108.5496 107.3014 107.7003 120.0796 119.934 119.9857 110.5616 112.5043 109.9826 108.1925 108.1081 107.3381 110.288 106.1726 106.766 114.2763 107.6722 111.429 107.0884 111.5939 110.9835 108.9448 109.0234 109.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 163.4497 41.0471 -77.4688 178.6537 59.5123 -62.456 -6.0988 118.3679 -123.6162 164.5864 -70.9469 47.0689 -83.844 95.576 105.9704 -74.6095 -2.4513 175.775 168.2471 -13.5265 -70.6266 51.6682 169.1785 164.1469 -73.5583 43.952 45.8241 168.119 -74.3708 -73.0217 167.1439 48.4635 52.4748 -67.3597 173.9599 170.4133 50.5788 -68.1016 -0.9245 178.3148 179.6756 -1.0851 -178.7818 1.9133 0.6298 -178.6752 -143.2853 -21.1737 93.9824 37.4951 159.6066 -85.2372 0.6341 -179.8174 179.88 -0.5715 0.2974 179.9311 179.6092 -0.7571 -170.7015 -50.313 69.824 10.0067 130.3952 -109.4679 55.1905 -65.897 174.5065 -66.8467 172.0657 52.4692 177.7034 56.6159 -62.9807 98.7831 -141.7125 -17.3563 -79.5082 39.9963 164.3524 0.2607 179.9705 -179.2891 0.4207 -0.74 179.5503 179.6289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0565867666 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 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6.309264 7.448919 0.000000 8.058095 2.088054 6.623039 4.874875 4.120245 4.644958 5.050893 2.659326 4.619743 5.077179 5.699439 6.122885 5.366099 4.980922 4.899248 5.335606 7.054882 7.183033 1.099078 4.374809 2.799437 2.630596 5.139157 5.082716 6.079054 6.022167 5.157661 5.996177 5.367783 5.123420 4.294406 5.899688 5.942009 7.694598 7.095848 7.651208 6.972356 8.007576 1.781907 0.000000 6.962362 2.080174 6.208653 4.136811 3.943030 3.427784 3.696225 2.672354 3.250252 5.075970 4.652641 5.421737 3.740425 3.322401 3.914802 3.566005 5.889570 6.175968 1.098474 4.428927 2.357736 3.261566 5.007819 5.451902 5.961701 5.159900 4.333731 4.421711 3.778868 4.114601 3.689685 4.953229 4.153926 6.404940 5.848501 6.663215 5.773651 7.088639 1.782286 1.790603 0.000000 C15H22ClNO2 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.299,.0071,-.5853;2.8962,-.9788,.2141;-1.2252,-2.7973,-.8271;-.1007,-.964,-.0731;.7325,-1.8521,.7976;.2283,.427,-.2712;-.187,1.3919,.6629;1.9924,-1.1554,1.29;.9806,.7778,-1.411;-.072,-2.4,1.984;-1.0019,1.0112,1.8832;-1.0659,-1.5852,-.8207;.1884,2.723,.4437;1.3233,2.1177,-1.5936;1.397,-.2593,-2.4237;.9369,3.0841,-.669;-2.0706,2.0312,2.2935;-1.9999,-.6999,-1.6456;3.9128,-.0294,.4816;1.0381,-2.6922,.1686;1.7468,-.1883,1.7486;2.4504,-1.7825,2.0681;-.2592,-1.6273,2.7323;.4856,-3.2105,2.4607;-1.0241,-2.8044,1.6441;-1.4858,.0543,1.6932;-.3184,.8466,2.7265;-.115,3.487,1.1486;1.9027,2.4026,-2.4651;2.1029,.1656,-3.1394;1.8698,-1.1101,-1.9339;.5417,-.6367,-2.9945;1.2165,4.121,-.8199;-2.7402,2.2429,1.4568;-1.6389,2.9759,2.6323;-2.6703,1.6335,3.1162;-1.5093,.1419,-2.1249;-2.499,-1.3341,-2.3718;4.5573,.0061,-.3972;4.5153,-.3172,1.3546;3.4848,.9677,.6523; 0.4080307 0.3241597 0.2756650 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= 577 576 576 577 577 MxSgAt= 41 MxSgA2= 41. 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.23D-07 NBFU= 555 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= 576 575 575 575 576 MxSgAt= 41 MxSgA2= 41. 1 1.25151178e+00 1.11699437e+00 3.62664596e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003462549 -0.003050766 0.010747460 0.003374781 0.007625194 -0.006077956 -0.009622621 0.013510253 0.001008385 -0.000523128 0.001336266 0.001017396 -0.006852069 0.000415711 -0.001621072 0.002453273 -0.003848984 -0.001163576 -0.000988641 -0.000942576 0.001994484 -0.005577389 -0.001164965 0.010417830 0.000714227 0.002123922 -0.002316063 -0.002395886 0.001252873 0.004550140 -0.003164814 0.001881085 0.001577304 0.007264240 -0.004846135 -0.001256708 0.000956938 -0.004432315 0.003184040 0.002465771 -0.000586350 -0.004386081 -0.000532639 0.002457665 -0.003912601 0.003093856 -0.003742010 -0.001381400 0.001365651 -0.001300636 0.003550147 0.003079172 0.003627016 -0.008491081 0.000705453 -0.010318607 -0.005976103 0.001553041 0.000325397 -0.000578981 0.001214617 0.000113203 -0.001379325 -0.000488494 -0.000048860 -0.001076317 0.000565742 -0.001522835 0.000465221 -0.001860374 0.000251058 -0.000693053 0.002049535 0.001687842 -0.000332633 0.000110356 0.000968593 -0.000731192 -0.001102045 -0.000851091 -0.000343735 0.000101585 -0.000460644 0.000465962 0.000398133 0.000067600 -0.001145485 0.000734694 -0.000894128 -0.001649929 -0.002591513 -0.000430768 0.001295683 0.000711982 0.001476938 0.001461585 0.000849034 -0.001283708 -0.000458006 0.001862808 0.001062337 -0.000191186 0.000380140 -0.001835596 -0.000577542 -0.001096949 0.000386963 0.002102366 -0.000881820 -0.000985980 0.000350839 -0.001447288 0.000422212 0.000574620 0.000485279 0.001039788 -0.001137948 -0.002233462 0.000239512 0.000640231 0.001406274 0.000275525 0.001474282 0.013510253 0.003262015 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1250.54191414439 -1250.54191534196 -0.000001197567 -1250.54191535030 -0.000000008342 -1250.54191535526 -0.000000004955 -1250.54191535567 -0.000000000413 -1250.54191535596 -0.000000000295 -1250.54191535598 -0.000000000012 -1250.54191535596 0.000000000016 -1250.54191535601 -0.000000000052 -1250.54191536 9 1.245970964433e+03 -6.418526672998e+03 2.179305807311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 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) PT118376.900S 2022-11-11T23:52:08.000 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 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051496 -0.063931 -0.251615 0.175977 0.237276 0.210393 0.144670 -0.416431 0.109721 -0.538647 -0.233199 0.098148 -0.223204 -0.412178 -0.336465 -0.182949 -0.806336 -0.753653 -0.275574 0.181722 0.136794 0.143708 0.146423 0.142054 0.185681 0.172393 0.166771 0.115746 0.114777 0.145408 0.199754 0.166570 0.122999 0.161448 0.132509 0.146635 0.240530 0.235678 0.143620 0.126431 0.138853 -0.00000 -101.54640 -19.13664 -19.09850 -14.35423 -10.28395 -10.23941 -10.22971 -10.22217 -10.22085 -10.22053 -10.19671 -10.19593 -10.18552 -10.18123 -10.18051 -10.17868 -10.17027 -10.16513 -10.16471 -9.46081 -7.22561 -7.21551 -7.21525 -1.05421 -1.04877 -0.95401 -0.86852 -0.85954 -0.80684 -0.79896 -0.76969 -0.73908 -0.72142 -0.70976 -0.69537 -0.65876 -0.64806 -0.62574 -0.61852 -0.57834 -0.55941 -0.52786 -0.51599 -0.50223 -0.49710 -0.48692 -0.47821 -0.46062 -0.45844 -0.45454 -0.45023 -0.44066 -0.42928 -0.42581 -0.42098 -0.41667 -0.41020 -0.40457 -0.39982 -0.39183 -0.38394 -0.37823 -0.37166 -0.36922 -0.35558 -0.35165 -0.34679 -0.34501 -0.33298 -0.31573 -0.30594 -0.27743 -0.27364 -0.26240 -0.25566 -0.25161 -0.03637 -0.02754 -0.02376 -0.00546 0.00326 0.00812 0.01063 0.02164 0.02386 0.02538 0.03071 0.03739 0.04536 0.04905 0.05035 0.05350 0.05634 0.06091 0.06302 0.06685 0.07191 0.07958 0.08198 0.08621 0.08731 0.08901 0.09558 0.09743 0.10104 0.10742 0.11111 0.11295 0.11815 0.11896 0.12350 0.12626 0.12934 0.13349 0.13512 0.14116 0.14318 0.14602 0.15433 0.15515 0.15768 0.16041 0.16376 0.16439 0.17029 0.17229 0.17572 0.18003 0.18296 0.18497 0.18571 0.18870 0.19183 0.19435 0.19531 0.20152 0.20461 0.20671 0.20804 0.20889 0.21456 0.21725 0.22090 0.22464 0.22811 0.23065 0.23311 0.23728 0.23766 0.23952 0.24601 0.25265 0.25536 0.25702 0.25769 0.26025 0.26712 0.27189 0.27459 0.27750 0.28152 0.28587 0.28956 0.29240 0.30142 0.30516 0.31256 0.31334 0.31523 0.32296 0.32661 0.33063 0.33566 0.33804 0.34146 0.34956 0.35280 0.35982 0.36788 0.37389 0.37722 0.38103 0.39110 0.40137 0.40582 0.41018 0.41743 0.42108 0.42556 0.43735 0.44608 0.44955 0.45949 0.46689 0.47318 0.47990 0.48313 0.48753 0.49211 0.49632 0.50388 0.51325 0.51548 0.51841 0.52724 0.53360 0.53955 0.54883 0.55072 0.55692 0.56212 0.57654 0.57841 0.58367 0.59513 0.60631 0.60894 0.61503 0.61898 0.62816 0.63200 0.64100 0.64497 0.65040 0.65570 0.66360 0.66600 0.67167 0.67435 0.68699 0.68788 0.69229 0.69881 0.70270 0.70862 0.71259 0.71357 0.71881 0.72418 0.72786 0.73088 0.73637 0.73688 0.74894 0.75293 0.75910 0.76615 0.76955 0.78471 0.79266 0.79508 0.79843 0.80395 0.81072 0.81836 0.83248 0.84135 0.85248 0.86138 0.86562 0.87476 0.88793 0.89989 0.90721 0.91861 0.92816 0.93678 0.94775 0.95784 0.96226 0.97931 0.98352 1.00017 1.01120 1.01577 1.02312 1.03475 1.03592 1.04765 1.05591 1.07764 1.08010 1.09778 1.10611 1.10974 1.11321 1.13532 1.13688 1.14003 1.15912 1.18324 1.18711 1.19826 1.22459 1.24091 1.25221 1.25561 1.27118 1.28939 1.29954 1.30283 1.30602 1.32723 1.33803 1.35375 1.35728 1.37600 1.38623 1.40147 1.41744 1.42878 1.43042 1.45165 1.46342 1.46650 1.48519 1.49232 1.49569 1.50312 1.51460 1.52345 1.52741 1.53081 1.54529 1.54718 1.55224 1.55880 1.57235 1.57697 1.58161 1.58323 1.59302 1.59848 1.60754 1.60983 1.61734 1.62135 1.62852 1.63915 1.64216 1.65237 1.65324 1.66672 1.67809 1.68115 1.68926 1.69579 1.70457 1.71500 1.71894 1.72573 1.73506 1.73851 1.75596 1.76303 1.76861 1.77732 1.78020 1.79001 1.80023 1.80655 1.82682 1.83674 1.84567 1.85316 1.86113 1.86957 1.87769 1.89136 1.89568 1.90718 1.91070 1.92125 1.93076 1.93754 1.94320 1.95679 1.97439 1.99831 2.00365 2.01377 2.02916 2.03657 2.06528 2.06954 2.08801 2.10223 2.11314 2.11514 2.12626 2.14627 2.15636 2.16426 2.17898 2.18272 2.19334 2.20469 2.21010 2.22760 2.24635 2.25243 2.26907 2.28984 2.30133 2.30909 2.31891 2.34749 2.36976 2.37384 2.37738 2.38084 2.40770 2.41727 2.42360 2.43387 2.46285 2.46821 2.48022 2.48553 2.49368 2.50014 2.50661 2.51788 2.52367 2.52896 2.53367 2.54256 2.55557 2.56483 2.57555 2.59008 2.59453 2.60062 2.61282 2.62477 2.63323 2.64027 2.65268 2.66340 2.67035 2.67515 2.68768 2.68906 2.70077 2.71084 2.72536 2.73485 2.73911 2.75491 2.76804 2.77952 2.78113 2.79390 2.80853 2.81979 2.82435 2.84817 2.85497 2.86197 2.87914 2.88738 2.88917 2.89971 2.92620 2.94023 2.94655 2.96083 2.97104 2.98425 3.00578 3.02348 3.03347 3.06200 3.07687 3.09018 3.09381 3.12723 3.15446 3.17619 3.18022 3.20413 3.22759 3.24273 3.25844 3.26405 3.28621 3.30409 3.35536 3.38259 3.41633 3.44153 3.44404 3.47408 3.50002 3.58419 3.60395 3.67161 3.70152 3.77156 3.78517 3.80307 3.80592 3.80766 3.81081 3.82413 3.82494 3.83687 3.85476 3.86202 3.87133 3.92498 4.01319 4.03910 4.06554 4.10240 4.12186 4.13672 4.16601 4.18576 4.21232 4.30854 4.34220 4.41076 4.85607 4.89610 5.02127 5.14530 5.16914 5.26987 5.43665 5.69679 5.81232 9.84676 23.63802 23.82313 23.84043 23.88397 23.89503 23.92058 23.93074 23.95206 23.97492 23.99590 24.01942 24.02925 24.08027 24.10727 24.18532 25.98227 26.16518 26.57483 35.62968 49.95630 50.04819 215.85237 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 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051426 -0.095991 -0.254641 0.197301 0.258403 0.189764 0.177569 -0.446166 0.119710 -0.542303 -0.227010 0.067015 -0.250471 -0.382714 -0.390600 -0.197592 -0.798153 -0.713650 -0.267600 0.185903 0.143128 0.147354 0.147005 0.144487 0.186227 0.175105 0.165942 0.117687 0.116519 0.144441 0.206298 0.163932 0.124825 0.161860 0.132527 0.147368 0.243348 0.235815 0.145698 0.128573 0.141662 -0.00000 1.24289713e+00 1.19917815e+00 4.27831356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1591 3.0480 1.0874 4.5225 -126.4344 -130.9782 -115.1856 -1.6398 -0.3450 -3.5472 -2.2350 -6.7788 9.0138 -1.6398 -0.3450 -3.5472 37.5067 34.1508 -13.0256 19.4070 4.4010 4.4863 0.2299 -7.4973 15.9069 -9.1196 -2867.3994 -2224.6671 -1536.5337 9.5649 1.8435 -36.2748 -45.7991 16.8374 8.4396 -885.6458 -702.6204 -621.8429 -10.7816 -16.0953 8.2421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1250.5419154 2.586E-9 8.477E-6 2.8588898,-4.4659656,1.6070758,3.6036537,-3.6228198,-1.8924594 C01 [X(C15H22Cl1N1O2)] -0.0485694 -1.6424839 -0.6824579 0.000006159 -0.000005571 0.000019645 -0.000005164 -0.000009356 -0.000013720 -0.000007224 0.000018329 0.000004751 0.000025439 0.000021380 -0.000004665 0.000002259 -0.000002593 0.000008015 -0.000012850 0.000022541 -0.000003187 0.000006354 -0.000012524 0.000008649 0.000001687 0.000007693 0.000006362 -0.000002003 0.000003602 0.000004586 0.000009214 -0.000004015 -0.000024833 0.000013750 -0.000004406 -0.000002664 -0.000006730 -0.000043591 -0.000013492 -0.000008518 0.000001928 0.000011712 0.000005306 -0.000003383 -0.000006886 0.000001609 -0.000012744 0.000018944 0.000002547 0.000000728 -0.000006299 -0.000009040 0.000005741 -0.000009215 -0.000017803 0.000005362 -0.000014572 0.000002670 0.000010050 0.000009958 -0.000002370 0.000001680 -0.000001088 -0.000003649 -0.000003509 0.000002282 -0.000001378 -0.000000653 -0.000001928 -0.000004152 -0.000001458 0.000004725 -0.000005760 0.000001074 0.000003926 -0.000004723 -0.000000372 0.000004720 -0.000001905 0.000001025 0.000003231 -0.000004437 0.000000936 0.000000232 0.000001564 -0.000000497 -0.000000234 -0.000000136 -0.000000236 0.000000869 0.000001486 0.000003461 -0.000005869 -0.000000815 0.000001538 -0.000004333 0.000000742 0.000004344 -0.000000558 0.000001700 -0.000001006 0.000001689 0.000000404 0.000000371 0.000001984 0.000001521 -0.000002066 0.000003356 -0.000001187 -0.000001874 0.000004142 0.000006667 0.000001539 -0.000001963 0.000003790 -0.000000182 -0.000000111 0.000001913 -0.000001953 -0.000003807 -0.000000648 -0.000001057 -0.000002450 0.000003711 -0.000000276 -0.000001906 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8091,1.601,2.2247;-2.0801,-.6016,-2.2491;-.7665,3.0078,.3245;-.558,.7682,-.0421;-2.0424,.6728,-.2097;.3136,-.3339,-.3709;.5368,-1.3616,.562;-2.462,-.6242,-.8855;.9148,-.3502,-1.6462;-2.7763,.8385,1.1279;-.1059,-1.3362,1.9347;-.062,2.0117,.2478;1.3624,-2.4267,.1813;1.7377,-1.4266,-1.9784;.6936,.771,-2.6302;1.955,-2.4627,-1.0743;.77,-1.8771,3.071;1.4371,2.1283,.5231;-2.0887,-1.8802,-2.8584;-2.3268,1.4998,-.8656;-2.0166,-1.4889,-.3757;-3.554,-.7184,-.8013;-2.6624,-.0447,1.7596;-3.8427,.9924,.9434;-2.4008,1.7094,1.6628;-.3875,-.3104,2.1677;-1.0415,-1.9096,1.8968;1.5494,-3.2337,.8786;2.2062,-1.4536,-2.9563;1.0988,.5077,-3.6088;-.3692,.9843,-2.7411;1.1873,1.6953,-2.3112;2.5913,-3.2969,-1.3486;1.7255,-1.3489,3.1036;.9742,-2.9456,2.9692;.2684,-1.7314,4.031;2.0588,1.5183,-.1253;1.7039,3.1785,.4552;-1.805,-1.7398,-3.9019;-3.086,-2.3406,-2.8186;-1.3634,-2.5502,-2.3772; Gaussian 16 GINC-BELVIS26 APULGAR Optimization metolachlor CONF33 gas EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8091,1.601,2.2247;-2.0801,-.6016,-2.2491;-.7665,3.0078,.3245;-.558,.7682,-.0421;-2.0424,.6728,-.2097;.3136,-.3339,-.3709;.5368,-1.3616,.562;-2.462,-.6242,-.8855;.9148,-.3502,-1.6462;-2.7763,.8385,1.1279;-.1059,-1.3362,1.9346;-.062,2.0117,.2478;1.3624,-2.4267,.1813;1.7377,-1.4266,-1.9784;.6936,.771,-2.6302;1.955,-2.4627,-1.0743;.77,-1.8771,3.071;1.4371,2.1283,.5231;-2.0887,-1.8802,-2.8584;-2.3268,1.4998,-.8656;-2.0166,-1.4889,-.3757;-3.554,-.7184,-.8013;-2.6624,-.0447,1.7596;-3.8427,.9924,.9434;-2.4008,1.7094,1.6628;-.3875,-.3104,2.1677;-1.0415,-1.9096,1.8968;1.5494,-3.2337,.8786;2.2062,-1.4536,-2.9563;1.0988,.5077,-3.6088;-.3692,.9843,-2.7411;1.1873,1.6953,-2.3112;2.5913,-3.2969,-1.3486;1.7255,-1.3489,3.1036;.9742,-2.9456,2.9692;.2684,-1.7314,4.031;2.0588,1.5183,-.1253;1.7039,3.1785,.4552;-1.805,-1.7398,-3.9019;-3.086,-2.3406,-2.8186;-1.3634,-2.5502,-2.3772; Optimization metolachlor CONF33 gas 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 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolachlor/gas/CONF33/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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 18 8 19 12 5 6 12 8 10 20 7 9 11 13 21 22 14 15 23 24 25 17 26 27 18 16 28 16 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8198 1.4162 1.4164 1.2225 1.4969 1.443 1.3698 1.5216 1.5346 1.0931 1.4058 1.41 1.5159 1.4003 1.0982 1.0993 1.395 1.5081 1.0918 1.0931 1.0888 1.5333 1.0889 1.098 1.5286 1.3889 1.0828 1.3921 1.0847 1.0914 1.0896 1.0953 1.0845 1.0923 1.0926 1.093 1.0858 1.0857 1.0904 1.0991 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 4 4 4 8 8 10 4 4 7 6 6 11 2 2 2 5 5 21 6 6 14 5 5 5 23 23 24 7 7 7 17 17 26 3 3 4 7 7 16 9 9 16 9 9 9 30 30 31 13 13 14 11 11 11 34 34 35 1 1 1 12 12 37 2 2 2 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 12 12 8 10 20 10 20 20 7 9 9 11 13 13 5 21 22 21 22 22 14 15 15 23 24 25 24 25 25 17 26 27 26 27 27 4 18 18 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 113.4652 121.6554 116.1416 121.5232 112.1772 111.7016 106.074 110.3245 107.8544 108.4804 120.2028 118.1921 121.6025 121.4206 117.9856 120.5894 109.8604 110.497 110.0584 110.6787 108.2339 107.455 118.4122 121.2656 120.3185 111.5362 109.5447 110.4647 108.2577 109.0752 107.8641 115.023 108.614 108.7425 108.7517 109.1517 106.1962 122.9783 119.4533 117.5449 121.135 119.5785 119.285 120.7752 119.2532 119.9705 110.5598 110.7928 111.7924 108.5496 107.3014 107.7003 120.0796 119.934 119.9857 110.5616 112.5043 109.9826 108.1925 108.1081 107.3381 110.288 106.1726 106.766 114.2763 107.6722 111.429 107.0884 111.5939 110.9835 108.9448 109.0234 109.1386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 19 8 8 8 6 6 6 12 12 12 5 5 12 12 5 5 6 6 4 4 4 10 10 10 20 20 20 4 4 4 8 8 8 20 20 20 4 4 9 9 4 4 7 7 6 6 6 13 13 13 6 6 11 11 6 6 15 15 6 6 6 14 14 14 7 7 7 26 26 26 27 27 27 3 3 3 4 4 4 7 7 28 28 9 9 29 29 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 19 19 19 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 5 21 22 39 40 41 8 10 20 8 10 20 7 9 7 9 3 18 3 18 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 13 11 13 14 15 14 15 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 14 33 14 33 13 33 13 33 163.4497 41.0471 -77.4688 178.6537 59.5123 -62.456 -6.0988 118.3679 -123.6162 164.5864 -70.9469 47.0689 -83.844 95.576 105.9704 -74.6095 -2.4513 175.775 168.2471 -13.5265 -70.6266 51.6682 169.1785 164.1469 -73.5583 43.952 45.8241 168.119 -74.3708 -73.0217 167.1439 48.4635 52.4748 -67.3597 173.9599 170.4133 50.5788 -68.1016 -0.9245 178.3148 179.6756 -1.0851 -178.7818 1.9133 0.6298 -178.6752 -143.2853 -21.1737 93.9824 37.4951 159.6066 -85.2372 0.6341 -179.8174 179.88 -0.5715 0.2974 179.9311 179.6092 -0.7571 -170.7015 -50.313 69.824 10.0067 130.3952 -109.4679 55.1905 -65.897 174.5065 -66.8467 172.0657 52.4692 177.7034 56.6159 -62.9807 98.7831 -141.7125 -17.3563 -79.5082 39.9963 164.3524 0.2607 179.9705 -179.2891 0.4207 -0.74 179.5503 179.6289 -0.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00212 0.00248 0.00290 0.00351 0.00413 0.00545 0.00588 0.01113 0.01392 0.01506 0.01707 0.01928 0.02002 0.02287 0.02377 0.02516 0.02666 0.02869 0.03412 0.04069 0.04166 0.04371 0.04404 0.04605 0.04614 0.04648 0.04734 0.04938 0.05151 0.05604 0.05642 0.05891 0.05993 0.06790 0.08089 0.08195 0.08611 0.08691 0.10368 0.11323 0.11547 0.11698 0.12071 0.12146 0.12295 0.12391 0.12410 0.12745 0.13167 0.13472 0.13759 0.14485 0.14823 0.15159 0.15477 0.15716 0.16269 0.17836 0.18192 0.18670 0.18688 0.18846 0.19263 0.19391 0.19920 0.20158 0.20739 0.21130 0.22154 0.22288 0.23487 0.24648 0.25135 0.25760 0.26093 0.27300 0.28700 0.29950 0.30740 0.31285 0.31349 0.31625 0.31684 0.31883 0.32360 0.32519 0.32866 0.33287 0.33346 0.33416 0.33713 0.33812 0.33940 0.34012 0.34178 0.34323 0.34731 0.34815 0.35022 0.35239 0.35366 0.35562 0.35849 0.36298 0.36881 0.40005 0.40284 0.43458 0.44460 0.44926 0.46422 0.49242 0.51896 0.54731 0.58972 0.79518 Angle between quadratic step and forces= 77.87 degrees. 1 2 0.00038982 0.00000015 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.43901 2.67616 2.67659 2.31020 2.82880 2.72697 2.58850 2.87541 2.89996 2.06566 2.65656 2.66454 2.86464 2.64617 2.07526 2.07729 2.63623 2.84990 2.06327 2.06575 2.05755 2.89755 2.05780 2.07484 2.88866 2.62456 2.04625 2.63076 2.04971 2.06244 2.05906 2.06991 2.04934 2.06414 2.06467 2.06542 2.05195 2.05163 2.06061 2.07696 2.07581 1.98034 2.12329 2.02705 2.12098 1.95786 1.94956 1.85134 1.92553 1.88241 1.89334 2.09793 2.06284 2.12236 2.11919 2.05924 2.10468 1.91743 1.92854 1.92088 1.93171 1.88904 1.87544 2.06668 2.11648 2.09995 1.94667 1.91192 1.92797 1.88945 1.90372 1.88258 2.00753 1.89567 1.89792 1.89807 1.90506 1.85347 2.14638 2.08485 2.05155 2.11420 2.08704 2.08192 2.10793 2.08136 2.09388 1.92963 1.93370 1.95115 1.89455 1.87276 1.87972 2.09578 2.09324 2.09415 1.92966 1.96357 1.91956 1.88831 1.88684 1.87340 1.92489 1.85306 1.86342 1.99450 1.87923 1.94480 1.86904 1.94768 1.93703 1.90145 1.90282 1.90483 2.85274 0.71641 -1.35209 3.11809 1.03868 -1.09006 -0.10644 2.06591 -2.15751 2.87257 -1.23826 0.82151 -1.46335 1.66812 1.84953 -1.30218 -0.04278 3.06785 2.93647 -0.23608 -1.23267 0.90178 2.95272 2.86490 -1.28383 0.76711 0.79978 2.93423 -1.29801 -1.27447 2.91721 0.84585 0.91586 -1.17565 3.03617 2.97427 0.88277 -1.18860 -0.01614 3.11218 3.13593 -0.01894 -3.12033 0.03339 0.01099 -3.11847 -2.50080 -0.36955 1.64030 0.65441 2.78566 -1.48767 0.01107 -3.13841 3.13950 -0.00997 0.00519 3.14039 3.13477 -0.01321 -2.97930 -0.87813 1.21866 0.17465 2.27582 -1.91057 0.96326 -1.15012 3.04571 -1.16670 3.00311 0.91576 3.10151 0.98813 -1.09922 1.72409 -2.47335 -0.30292 -1.38768 0.69807 2.86849 0.00455 3.14108 -3.12919 0.00734 -0.01292 3.13374 3.13512 -0.00141 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 -0.00002 0.00003 0.00002 -0.00004 -0.00009 -0.00000 -0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00000 0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00008 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00007 0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00004 0.00003 0.00007 -0.00005 -0.00005 -0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00005 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00007 -0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00004 -0.00005 0.00006 0.00002 -0.00005 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00084 -0.00089 -0.00085 -0.00014 -0.00012 -0.00017 -0.00011 -0.00015 -0.00014 0.00010 0.00006 0.00007 0.00006 0.00007 -0.00017 -0.00016 0.00002 0.00005 0.00023 0.00027 0.00003 0.00010 0.00005 0.00000 0.00007 0.00002 0.00004 0.00011 0.00006 -0.00019 -0.00017 -0.00017 -0.00017 -0.00015 -0.00015 -0.00020 -0.00018 -0.00018 -0.00000 -0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00006 -0.00001 -0.00015 -0.00013 -0.00018 -0.00011 -0.00010 -0.00014 0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00004 0.00003 0.00003 -0.00080 -0.00081 -0.00084 -0.00088 -0.00088 -0.00092 0.00014 0.00013 0.00014 0.00010 0.00009 0.00010 0.00016 0.00016 0.00016 0.00007 0.00010 0.00009 0.00004 0.00006 0.00005 0.00002 -0.00000 0.00004 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00013 0.00003 -0.00002 0.00003 0.00002 -0.00004 -0.00009 -0.00000 -0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00000 0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00008 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00007 0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00004 0.00003 0.00007 -0.00005 -0.00005 -0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00005 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00007 -0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00005 -0.00004 -0.00005 0.00006 0.00002 -0.00005 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00003 -0.00084 -0.00089 -0.00085 -0.00014 -0.00012 -0.00017 -0.00011 -0.00015 -0.00014 0.00010 0.00006 0.00007 0.00006 0.00007 -0.00017 -0.00016 0.00002 0.00005 0.00023 0.00027 0.00003 0.00010 0.00005 0.00000 0.00007 0.00002 0.00004 0.00011 0.00006 -0.00019 -0.00017 -0.00017 -0.00017 -0.00015 -0.00015 -0.00020 -0.00018 -0.00018 -0.00000 -0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00006 -0.00001 -0.00015 -0.00013 -0.00018 -0.00011 -0.00010 -0.00014 0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00004 0.00003 0.00003 -0.00080 -0.00081 -0.00084 -0.00088 -0.00088 -0.00092 0.00014 0.00013 0.00014 0.00010 0.00009 0.00010 0.00016 0.00016 0.00016 0.00007 0.00010 0.00009 0.00004 0.00006 0.00005 0.00002 -0.00000 0.00004 0.00001 0.00000 0.00002 -0.00000 0.00002 3.43914 2.67619 2.67657 2.31024 2.82882 2.72693 2.58841 2.87541 2.89993 2.06567 2.65661 2.66453 2.86462 2.64615 2.07527 2.07729 2.63625 2.84987 2.06329 2.06576 2.05756 2.89752 2.05781 2.07485 2.88866 2.62459 2.04625 2.63075 2.04971 2.06246 2.05908 2.06991 2.04934 2.06415 2.06468 2.06543 2.05196 2.05163 2.06063 2.07696 2.07582 1.98037 2.12329 2.02706 2.12101 1.95789 1.94961 1.85133 1.92545 1.88243 1.89333 2.09797 2.06283 2.12234 2.11919 2.05924 2.10468 1.91750 1.92856 1.92084 1.93170 1.88902 1.87542 2.06671 2.11645 2.09996 1.94672 1.91195 1.92804 1.88940 1.90367 1.88253 2.00757 1.89569 1.89791 1.89805 1.90506 1.85343 2.14641 2.08480 2.05157 2.11421 2.08706 2.08189 2.10791 2.08136 2.09390 1.92968 1.93368 1.95121 1.89452 1.87274 1.87967 2.09579 2.09323 2.09416 1.92967 1.96361 1.91958 1.88829 1.88683 1.87337 1.92494 1.85302 1.86337 1.99456 1.87925 1.94475 1.86906 1.94770 1.93703 1.90141 1.90279 1.90486 2.85189 0.71551 -1.35293 3.11795 1.03856 -1.09024 -0.10655 2.06576 -2.15765 2.87268 -1.23819 0.82158 -1.46330 1.66818 1.84937 -1.30234 -0.04276 3.06791 2.93670 -0.23582 -1.23264 0.90188 2.95277 2.86490 -1.28376 0.76713 0.79982 2.93434 -1.29795 -1.27466 2.91704 0.84568 0.91569 -1.17580 3.03602 2.97408 0.88259 -1.18877 -0.01614 3.11214 3.13592 -0.01898 -3.12028 0.03337 0.01105 -3.11848 -2.50095 -0.36968 1.64013 0.65430 2.78556 -1.48781 0.01107 -3.13842 3.13947 -0.01002 0.00515 3.14035 3.13480 -0.01318 -2.98010 -0.87894 1.21782 0.17378 2.27494 -1.91149 0.96340 -1.14999 3.04585 -1.16660 3.00321 0.91586 3.10167 0.98829 -1.09906 1.72416 -2.47325 -0.30283 -1.38764 0.69813 2.86855 0.00457 3.14107 -3.12915 0.00736 -0.01291 3.13377 3.13512 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002420 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.875125e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 558 A 558 877 577 76 76 1742.7638865792 41 41 41 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 -0.0559006809 0.000000 6.323935 0.000000 3.496209 4.623548 0.000000 3.381556 3.010658 2.278990 0.000000 4.649912 2.405184 2.713941 1.496934 0.000000 3.566124 3.054399 3.580138 1.443050 2.567205 0.000000 3.627749 3.915081 4.565874 2.469757 3.374461 1.405794 0.000000 5.733015 1.416163 4.186982 2.505125 1.521601 2.837843 3.410569 0.000000 4.426192 3.065315 4.241139 2.448071 3.443192 1.410013 2.458010 3.472237 0.000000 4.775925 3.736644 3.064366 2.508918 1.534595 3.628802 4.017122 2.508454 4.767870 0.000000 3.518304 4.684091 4.679712 2.922442 3.519178 2.548747 1.515902 3.743230 3.851815 3.537112 0.000000 2.752752 4.139658 1.222505 1.369774 2.433910 2.454717 3.440429 3.740674 3.181229 3.085128 3.749111 0.000000 4.538431 4.592196 5.838372 3.734300 4.620893 2.405104 1.400291 4.360382 2.802080 5.355915 2.533611 4.661803 0.000000 5.180478 3.915348 5.589166 3.719744 4.671798 2.409587 2.810642 4.413152 1.395033 5.929222 4.326517 4.474015 2.409379 0.000000 5.050090 3.118195 3.983200 2.874837 3.654417 2.543577 3.842229 3.866337 1.508102 5.115465 5.090930 3.223872 4.310095 2.518841 0.000000 5.236280 4.596258 6.268175 4.221266 5.153491 2.778607 2.429174 4.788030 2.423133 6.175118 3.817041 5.082957 1.388858 1.392138 3.803786 0.000000 3.727388 6.168727 5.810940 4.295693 5.017464 3.799526 2.572031 5.260223 4.960283 4.870973 1.533318 4.877052 3.000546 5.160953 6.286675 4.350907 0.000000 1.819846 5.244829 2.380955 2.479821 3.842180 2.850202 3.604368 4.976304 3.334941 4.447639 4.046724 1.528613 4.568373 4.357168 3.512600 4.888470 4.793766 0.000000 7.290411 1.416393 5.981009 4.158008 3.679167 3.788191 4.342987 2.368356 3.582097 4.873912 5.215480 5.376188 4.631274 3.952487 3.850011 4.458008 6.582585 6.319358 0.000000 5.163819 2.527987 2.474854 2.083698 1.093102 3.252468 4.292480 2.128392 3.813054 2.147860 4.562490 2.575027 5.488396 5.130481 3.573174 5.837611 6.040698 4.060775 3.930949 0.000000 5.562852 2.073803 4.719495 2.708028 2.168277 2.600748 2.723086 1.098183 3.391679 2.873141 3.001978 4.057504 3.550628 4.082531 4.187483 4.148402 4.449225 5.081309 2.514382 3.044395 0.000000 6.580190 2.069232 4.787703 3.429649 2.137838 3.910446 4.359711 1.099256 4.562809 2.598229 4.444875 4.554990 5.296663 5.467108 4.858510 5.784954 5.919022 5.896478 2.780003 2.535816 1.771603 0.000000 4.787330 4.088848 3.869335 2.887157 2.185688 3.671411 3.661076 2.715303 4.948650 1.091838 2.869552 3.643663 4.935954 5.936593 5.585583 5.932758 4.105955 4.801720 5.002449 3.064266 2.657537 2.794164 0.000000 5.827022 3.979832 3.729275 3.436660 2.161565 4.556424 4.986652 2.804392 5.580491 1.093146 4.513164 3.976941 6.274023 6.747508 5.779039 7.044227 5.834199 5.416877 5.077584 2.414066 3.351354 2.460513 1.770573 0.000000 4.248538 4.554804 2.479450 2.681122 2.169993 3.959628 4.390012 3.455941 5.117070 1.088810 3.823090 2.750149 5.784725 6.341886 5.374538 6.623464 4.989986 4.025351 5.781353 2.538135 3.812118 3.646358 1.776131 1.763719 0.000000 2.912352 4.738907 3.814682 2.464899 3.058975 2.633682 2.130152 3.704611 4.030275 2.847346 1.088941 3.030524 3.389120 4.790809 5.035665 4.541978 2.147175 3.461368 5.533529 4.029656 3.242139 4.359833 2.326424 3.890312 2.896178 0.000000 4.534023 4.469660 5.169981 3.341245 3.479670 3.075966 2.138473 3.378109 4.337229 3.339575 1.097958 4.365203 2.998158 4.793149 5.539868 4.255824 2.158981 4.933026 4.869290 4.572359 2.508435 3.874520 2.474663 4.144552 3.872899 1.748794 0.000000 5.025324 5.466580 6.680358 4.615632 5.417254 3.390757 2.151801 5.100287 3.884809 5.946115 2.730497 5.523463 1.082828 3.385753 5.392755 2.138391 2.693369 5.374927 5.388255 6.361784 4.163376 5.932428 5.355831 6.851163 6.375947 3.736117 3.082632 0.000000 6.027504 4.427066 6.285317 4.590148 5.487878 3.394097 3.895291 5.173801 2.145100 6.838075 5.411153 5.236342 3.391619 1.084661 2.709835 2.150161 6.210456 5.052467 4.317214 5.800098 4.948976 6.193894 6.922993 7.601256 7.250135 5.855652 5.857285 4.278584 0.000000 5.977406 3.631163 5.020088 3.941314 4.631309 3.436395 4.604921 4.623521 2.149784 6.128784 5.964974 4.299187 4.800462 2.609187 1.091396 3.997465 7.100340 4.451206 4.052872 4.499335 4.913732 5.570790 6.578120 6.736132 6.440564 6.020446 6.382455 5.859818 2.344934 0.000000 5.457494 2.384295 3.694680 2.714198 3.050445 2.796751 4.151443 3.226554 2.151346 4.559023 5.226555 3.175459 4.813873 3.291381 1.089610 4.479024 6.577698 3.902078 3.343101 2.759617 3.798139 4.099393 5.155034 5.063670 4.903835 5.076686 5.507909 5.880026 3.552784 1.770599 0.000000 4.579291 3.994471 3.533714 3.008995 3.986602 2.940353 4.245340 4.553025 2.168104 5.317053 5.374897 2.865201 4.820136 3.187474 1.095349 4.405480 6.473357 2.878040 4.880173 3.804785 4.914247 5.530374 5.866774 6.032124 5.354143 5.153934 5.972427 5.882252 3.371932 1.761247 1.764307 0.000000 6.113096 5.467885 7.336484 5.305662 6.207075 3.863062 3.408310 5.735311 3.403246 7.214261 4.679632 6.145712 2.146661 2.150159 4.668144 1.084465 4.986552 5.853889 5.117572 6.886842 5.044598 6.686795 6.916591 8.065198 7.684543 5.491475 5.065041 2.459693 2.475984 4.670177 5.388144 5.274444 0.000000 3.079200 6.610011 5.737135 4.426293 5.409492 3.885305 2.805887 5.828703 4.920891 5.380909 2.172700 4.758607 3.135797 5.082548 6.199619 4.329876 1.092296 4.339696 7.097634 6.347451 5.111599 6.596926 4.770847 6.415066 5.334350 2.533618 3.070329 2.921291 6.079767 6.992524 6.632643 6.235115 4.936207 0.000000 4.682232 6.484906 6.743030 5.020817 5.683217 4.291149 2.914679 5.661797 5.295464 5.637051 2.197093 5.749347 2.862280 5.231550 6.726513 4.188698 1.092578 5.651766 6.669216 6.735264 4.717587 6.299427 4.806606 6.543294 5.896308 3.072620 2.507288 2.187359 6.233408 7.430420 7.060958 7.033244 4.624085 1.769754 0.000000 4.091641 6.799367 6.104873 4.849900 5.394775 4.618650 3.499034 5.731798 5.878486 4.929734 2.165885 5.332222 4.062128 6.193935 7.128472 5.426220 1.092971 5.344963 7.283046 6.414970 4.969835 6.244086 4.073515 5.818360 4.956983 2.433393 2.510438 3.719651 7.256357 8.004369 7.324167 7.267083 6.065272 1.769129 1.760696 0.000000 2.364677 5.112281 3.225469 2.723433 4.188340 2.556665 3.329065 5.060262 2.667099 5.040876 4.132482 2.209198 4.017667 3.494183 2.949044 4.093866 4.837988 1.085845 6.018478 4.447641 5.070962 6.079742 5.318413 6.020464 4.808490 3.819198 5.044895 4.883504 4.107093 3.752013 3.608689 2.359893 4.996589 4.330987 5.538857 5.571457 0.000000 2.372849 5.993470 2.479801 3.342590 4.555832 3.866789 4.688922 5.797705 4.182183 5.099015 5.083941 2.126723 5.622211 5.208664 4.041862 5.850247 5.768325 1.085678 7.138284 4.561691 6.026364 6.664095 5.581669 5.981797 4.523824 4.413501 5.958499 6.427982 5.774656 4.900563 4.396434 3.181177 6.780225 5.245123 6.660124 6.241307 1.794200 0.000000 7.858598 2.025558 6.440558 4.768953 4.416978 4.351226 5.055009 3.282442 3.796858 5.734953 6.092213 5.859321 5.213110 4.043395 3.763551 4.759749 7.434422 6.712199 1.090430 4.470566 3.541396 3.703447 5.971681 5.923962 6.573987 6.394663 5.851224 6.028011 4.131123 3.683657 3.290863 4.825332 5.317108 7.854554 7.509363 8.199403 6.309264 7.448919 0.000000 8.058095 2.088054 6.623039 4.874875 4.120245 4.644958 5.050893 2.659326 4.619743 5.077179 5.699439 6.122885 5.366099 4.980922 4.899248 5.335606 7.054882 7.183033 1.099078 4.374809 2.799437 2.630596 5.139157 5.082716 6.079054 6.022167 5.157661 5.996177 5.367783 5.123420 4.294406 5.899688 5.942009 7.694598 7.095848 7.651208 6.972356 8.007576 1.781907 0.000000 6.962362 2.080174 6.208653 4.136811 3.943030 3.427784 3.696225 2.672354 3.250252 5.075970 4.652641 5.421737 3.740425 3.322401 3.914802 3.566005 5.889570 6.175968 1.098474 4.428927 2.357736 3.261566 5.007819 5.451902 5.961701 5.159900 4.333731 4.421711 3.778868 4.114601 3.689685 4.953229 4.153926 6.404940 5.848501 6.663215 5.773651 7.088639 1.782286 1.790603 0.000000 C15H22ClNO2 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.299,.0071,-.5853;2.8962,-.9788,.2141;-1.2252,-2.7973,-.8271;-.1007,-.964,-.0731;.7325,-1.8521,.7976;.2283,.427,-.2712;-.187,1.3919,.6629;1.9924,-1.1554,1.29;.9806,.7778,-1.411;-.072,-2.4,1.984;-1.0019,1.0112,1.8832;-1.0659,-1.5852,-.8207;.1884,2.723,.4437;1.3233,2.1177,-1.5936;1.397,-.2593,-2.4237;.9369,3.0841,-.669;-2.0706,2.0312,2.2935;-1.9999,-.6999,-1.6456;3.9128,-.0294,.4816;1.0381,-2.6922,.1686;1.7468,-.1883,1.7486;2.4504,-1.7825,2.0681;-.2592,-1.6273,2.7323;.4856,-3.2105,2.4607;-1.0241,-2.8044,1.6441;-1.4858,.0543,1.6932;-.3184,.8466,2.7265;-.115,3.487,1.1486;1.9027,2.4026,-2.4651;2.1029,.1656,-3.1394;1.8698,-1.1101,-1.9339;.5417,-.6367,-2.9945;1.2165,4.121,-.8199;-2.7402,2.2429,1.4568;-1.6389,2.9759,2.6323;-2.6703,1.6335,3.1162;-1.5093,.1419,-2.1249;-2.499,-1.3341,-2.3718;4.5573,.0061,-.3972;4.5153,-.3172,1.3546;3.4848,.9677,.6523; 0.4080307 0.3241597 0.2756650 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.23D-07 NBFU= 555 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= 576 575 575 575 576 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54191535610 -1250.54191536 1 1.245970964094e+03 -6.418526673012e+03 2.179305807663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.62% of shell-pairs survive, threshold= 0.20 IRatSp=86. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 2.08D+02 4.78D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 4.33D+01 8.56D-01. 123 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 3.23D-01 3.72D-02. 123 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 9.76D-04 2.20D-03. 123 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 2.30D-06 1.30D-04. 103 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 3.15D-09 4.19D-06. 22 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 3.38D-12 1.53D-07. 3 vectors produced by pass 7 Test12= 3.64D-14 1.00D-09 XBig12= 4.39D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 743 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.660 6.185 212.098 -15.900 2.067 191.580 271.166 11.893 331.852 -31.980 13.496 297.018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90487.800S 2022-11-12T01:29:38.000 -101.54640 -19.13664 -19.09850 -14.35423 -10.28395 -10.23941 -10.22971 -10.22217 -10.22085 -10.22053 -10.19671 -10.19593 -10.18552 -10.18123 -10.18051 -10.17868 -10.17027 -10.16513 -10.16471 -9.46081 -7.22561 -7.21551 -7.21525 -1.05421 -1.04877 -0.95401 -0.86852 -0.85954 -0.80684 -0.79896 -0.76969 -0.73908 -0.72142 -0.70976 -0.69537 -0.65876 -0.64806 -0.62574 -0.61852 -0.57834 -0.55941 -0.52786 -0.51599 -0.50223 -0.49710 -0.48692 -0.47821 -0.46062 -0.45844 -0.45454 -0.45023 -0.44066 -0.42928 -0.42581 -0.42098 -0.41667 -0.41020 -0.40457 -0.39982 -0.39183 -0.38394 -0.37823 -0.37166 -0.36922 -0.35558 -0.35165 -0.34679 -0.34501 -0.33298 -0.31573 -0.30594 -0.27743 -0.27364 -0.26240 -0.25566 -0.25161 -0.03637 -0.02754 -0.02376 -0.00546 0.00326 0.00812 0.01063 0.02164 0.02386 0.02538 0.03071 0.03739 0.04536 0.04905 0.05035 0.05350 0.05634 0.06091 0.06302 0.06685 0.07191 0.07958 0.08198 0.08621 0.08731 0.08901 0.09558 0.09743 0.10104 0.10742 0.11111 0.11295 0.11815 0.11896 0.12350 0.12626 0.12934 0.13349 0.13512 0.14116 0.14318 0.14602 0.15433 0.15515 0.15768 0.16041 0.16376 0.16439 0.17029 0.17229 0.17572 0.18003 0.18296 0.18497 0.18571 0.18870 0.19183 0.19435 0.19531 0.20152 0.20461 0.20671 0.20804 0.20889 0.21456 0.21725 0.22090 0.22464 0.22811 0.23065 0.23311 0.23728 0.23766 0.23952 0.24601 0.25265 0.25536 0.25702 0.25769 0.26025 0.26712 0.27189 0.27459 0.27750 0.28152 0.28587 0.28956 0.29240 0.30142 0.30516 0.31256 0.31334 0.31523 0.32296 0.32661 0.33063 0.33566 0.33804 0.34146 0.34956 0.35280 0.35982 0.36788 0.37389 0.37722 0.38103 0.39110 0.40137 0.40582 0.41018 0.41743 0.42108 0.42556 0.43735 0.44608 0.44955 0.45949 0.46689 0.47318 0.47990 0.48313 0.48753 0.49211 0.49632 0.50388 0.51325 0.51548 0.51841 0.52724 0.53360 0.53955 0.54883 0.55072 0.55692 0.56212 0.57654 0.57841 0.58367 0.59513 0.60631 0.60894 0.61503 0.61898 0.62816 0.63200 0.64100 0.64497 0.65040 0.65570 0.66360 0.66600 0.67167 0.67435 0.68699 0.68788 0.69229 0.69881 0.70270 0.70862 0.71259 0.71357 0.71881 0.72418 0.72786 0.73088 0.73637 0.73688 0.74894 0.75293 0.75910 0.76615 0.76955 0.78471 0.79266 0.79508 0.79843 0.80395 0.81072 0.81836 0.83248 0.84135 0.85248 0.86138 0.86562 0.87476 0.88793 0.89989 0.90721 0.91861 0.92816 0.93678 0.94775 0.95784 0.96226 0.97931 0.98352 1.00017 1.01120 1.01577 1.02312 1.03475 1.03592 1.04765 1.05591 1.07764 1.08010 1.09778 1.10611 1.10974 1.11321 1.13532 1.13688 1.14003 1.15912 1.18324 1.18711 1.19826 1.22459 1.24091 1.25221 1.25561 1.27118 1.28939 1.29954 1.30283 1.30602 1.32723 1.33803 1.35375 1.35728 1.37600 1.38623 1.40147 1.41744 1.42878 1.43042 1.45165 1.46342 1.46650 1.48519 1.49232 1.49569 1.50312 1.51460 1.52345 1.52741 1.53081 1.54529 1.54718 1.55224 1.55880 1.57235 1.57697 1.58161 1.58323 1.59302 1.59848 1.60754 1.60983 1.61734 1.62135 1.62852 1.63915 1.64216 1.65237 1.65324 1.66672 1.67809 1.68115 1.68926 1.69579 1.70457 1.71500 1.71894 1.72573 1.73506 1.73851 1.75596 1.76303 1.76861 1.77732 1.78020 1.79001 1.80023 1.80655 1.82682 1.83674 1.84567 1.85316 1.86113 1.86957 1.87769 1.89136 1.89568 1.90718 1.91070 1.92125 1.93076 1.93754 1.94320 1.95679 1.97439 1.99831 2.00365 2.01377 2.02916 2.03657 2.06528 2.06954 2.08801 2.10223 2.11314 2.11514 2.12626 2.14627 2.15636 2.16426 2.17898 2.18272 2.19334 2.20469 2.21010 2.22760 2.24635 2.25243 2.26907 2.28984 2.30133 2.30909 2.31891 2.34749 2.36976 2.37384 2.37738 2.38084 2.40770 2.41727 2.42360 2.43387 2.46285 2.46821 2.48022 2.48553 2.49368 2.50014 2.50661 2.51788 2.52367 2.52896 2.53367 2.54256 2.55557 2.56483 2.57555 2.59008 2.59453 2.60062 2.61282 2.62477 2.63323 2.64027 2.65268 2.66340 2.67035 2.67515 2.68768 2.68906 2.70077 2.71084 2.72536 2.73485 2.73911 2.75491 2.76804 2.77952 2.78113 2.79390 2.80853 2.81979 2.82435 2.84817 2.85497 2.86197 2.87914 2.88738 2.88917 2.89971 2.92620 2.94023 2.94655 2.96083 2.97104 2.98425 3.00578 3.02348 3.03347 3.06200 3.07687 3.09018 3.09381 3.12723 3.15446 3.17619 3.18022 3.20413 3.22759 3.24273 3.25844 3.26405 3.28621 3.30409 3.35536 3.38259 3.41633 3.44153 3.44404 3.47408 3.50002 3.58419 3.60395 3.67161 3.70152 3.77156 3.78517 3.80307 3.80592 3.80766 3.81081 3.82413 3.82494 3.83687 3.85476 3.86202 3.87133 3.92498 4.01319 4.03910 4.06554 4.10240 4.12186 4.13672 4.16601 4.18576 4.21232 4.30854 4.34220 4.41076 4.85607 4.89610 5.02127 5.14530 5.16914 5.26987 5.43665 5.69679 5.81232 9.84676 23.63802 23.82313 23.84043 23.88397 23.89503 23.92058 23.93074 23.95206 23.97492 23.99590 24.01942 24.02925 24.08027 24.10727 24.18532 25.98227 26.16518 26.57483 35.62968 49.95630 50.04819 215.85237 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 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051426 -0.095991 -0.254641 0.197302 0.258403 0.189764 0.177569 -0.446166 0.119710 -0.542303 -0.227010 0.067015 -0.250471 -0.382714 -0.390600 -0.197592 -0.798153 -0.713650 -0.267600 0.185903 0.143128 0.147354 0.147005 0.144487 0.186227 0.175105 0.165942 0.117687 0.116519 0.144441 0.206298 0.163932 0.124825 0.161860 0.132527 0.147368 0.243348 0.235815 0.145698 0.128573 0.141662 -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 Cl O O N C C C C C C C C C C C C C C C 0.051426 -0.095991 -0.254641 0.197302 0.444306 0.189764 0.177569 -0.155685 0.119710 -0.064584 0.114037 0.067015 -0.132784 -0.266195 0.124071 -0.072767 -0.356398 -0.234487 0.148332 -0.00000 1.24289708e+00 1.19917866e+00 4.27831813e-01 1.96660088e+02 6.18517440e+00 2.12098205e+02 -1.59004253e+01 2.06739206e+00 1.91580004e+02 -4.0089 -3.3224 -0.0013 0.0012 0.0018 4.4504 38.0516 42.6270 53.4442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0477 42.6243 53.4416 74.0617 85.4345 91.4130 111.2526 120.5814 127.4352 146.5607 160.7821 183.1818 190.3100 199.1082 216.4112 233.2058 234.4290 256.6854 273.1934 290.8630 337.3936 357.3098 378.9691 388.3120 410.8772 455.2348 491.2318 510.0145 514.3770 548.1160 556.6552 586.0256 610.5666 637.9537 682.6281 759.8319 768.6974 781.3150 796.5206 824.7205 897.8999 901.5929 911.4415 926.7633 948.1539 965.3130 983.6547 992.5524 1005.0979 1007.7498 1039.6586 1064.9001 1076.2896 1098.6670 1105.4017 1115.9210 1136.6515 1147.0177 1168.3784 1177.1153 1190.1171 1204.6027 1228.5592 1237.4762 1272.3202 1276.8883 1292.1811 1297.4728 1309.8048 1314.4522 1334.1129 1372.2975 1378.0119 1397.8382 1414.8880 1416.3776 1418.8008 1436.4908 1465.5117 1470.9740 1478.0677 1485.6551 1488.7227 1495.3551 1495.9710 1496.7106 1502.4604 1506.1575 1508.7277 1511.3712 1514.7056 1517.7689 1623.1203 1628.8036 1716.2088 2969.2265 2982.8348 2997.6987 3014.8967 3022.3654 3024.0812 3031.3425 3041.6222 3058.9882 3086.5062 3087.0653 3101.9981 3103.9366 3110.1271 3115.0217 3117.8814 3129.3506 3138.8477 3157.8821 3173.6881 3185.6305 3190.4322 4.1548 6.2777 3.4697 3.5238 5.7115 4.1825 2.1006 1.8008 2.8903 1.6122 2.2381 3.0246 1.9833 4.1170 3.1567 1.9485 1.2659 1.6756 2.2157 2.9896 2.6380 2.7855 3.2561 4.2118 4.1002 2.8446 3.1874 3.3157 3.9623 3.5367 5.3902 3.4455 4.2044 3.9203 5.3064 4.4380 2.9131 1.2530 6.4614 1.4333 2.7244 3.1686 1.3381 1.5477 1.8156 2.9552 3.8302 1.3920 1.9705 2.1119 1.6790 1.5652 2.1601 2.1662 2.1255 2.0825 2.1713 2.0202 1.3917 1.2987 1.7171 1.2233 2.0302 2.5813 2.2788 1.6923 1.4063 1.5776 1.6550 1.8142 1.3298 1.5187 4.4923 1.3043 1.2367 1.2505 1.2292 1.3131 1.5344 1.2578 1.1754 1.1844 1.0473 1.5719 1.1161 1.0686 1.0784 1.0741 1.1135 1.0921 1.2613 1.1038 6.7372 5.1732 10.6312 1.0385 1.0571 1.0736 1.0998 1.1050 1.0465 1.0349 1.0382 1.0857 1.0902 1.0998 1.1002 1.1003 1.0971 1.0561 1.0900 1.0998 1.1005 1.0867 1.0919 1.1125 1.0943 0.0035 0.0067 0.0058 0.0114 0.0246 0.0206 0.0153 0.0154 0.0277 0.0204 0.0341 0.0598 0.0423 0.0962 0.0871 0.0624 0.0410 0.0650 0.0974 0.1490 0.1769 0.2095 0.2755 0.3742 0.4078 0.3473 0.4532 0.5081 0.6177 0.6260 0.9841 0.6972 0.9235 0.9400 1.4569 1.5096 1.0142 0.4507 2.4153 0.5744 1.2941 1.5175 0.6549 0.7832 0.9617 1.6224 2.1835 0.8080 1.1729 1.2636 1.0693 1.0458 1.4743 1.5406 1.5302 1.5279 1.6528 1.5660 1.1194 1.0602 1.4330 1.0459 1.8054 2.3289 2.1735 1.6257 1.3835 1.5647 1.6729 1.8469 1.3945 1.6851 5.0260 1.5015 1.4587 1.4781 1.4579 1.5964 1.9416 1.6035 1.5130 1.5402 1.3676 2.0709 1.4717 1.4104 1.4343 1.4356 1.4933 1.4697 1.7050 1.4981 10.4576 8.0862 18.4491 5.3945 5.5415 5.6842 5.8898 5.9471 5.6387 5.6031 5.6590 5.9855 6.1190 6.1751 6.2372 6.2455 6.2527 6.0377 6.2431 6.3456 6.3881 6.3851 6.4800 6.6521 6.5625 0.6548 0.2218 0.6333 1.0338 3.1372 1.1156 0.0502 1.6145 0.3844 1.7583 3.1329 1.5809 0.9588 1.6362 1.2974 4.9248 0.9582 1.5193 1.3409 0.0665 6.3511 6.8126 9.1356 3.7251 2.0429 7.3061 2.3531 6.5552 1.1819 0.6002 2.4848 5.4957 5.9499 18.0622 24.8065 0.1309 1.6350 21.8683 2.1688 17.3680 4.1324 2.1654 0.6517 6.3449 11.6520 7.7809 2.7956 0.8787 5.8936 4.0176 0.4486 6.4117 1.3436 0.7450 3.9348 15.0019 59.9484 46.4879 48.7556 21.5918 22.4489 1.1040 19.0934 10.1858 4.8089 1.6975 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Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metolachlor CONF33 gas Redundant internal coordinates found in file. 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1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 577 A 558 A 558 877 577 76 76 1742.7638865792 41 41 41 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 -0.0559006809 0.000000 6.323935 0.000000 3.496209 4.623548 0.000000 3.381556 3.010658 2.278990 0.000000 4.649912 2.405184 2.713941 1.496934 0.000000 3.566124 3.054399 3.580138 1.443050 2.567205 0.000000 3.627749 3.915081 4.565874 2.469757 3.374461 1.405794 0.000000 5.733015 1.416163 4.186982 2.505125 1.521601 2.837843 3.410569 0.000000 4.426192 3.065315 4.241139 2.448071 3.443192 1.410013 2.458010 3.472237 0.000000 4.775925 3.736644 3.064366 2.508918 1.534595 3.628802 4.017122 2.508454 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4.652641 5.421737 3.740425 3.322401 3.914802 3.566005 5.889570 6.175968 1.098474 4.428927 2.357736 3.261566 5.007819 5.451902 5.961701 5.159900 4.333731 4.421711 3.778868 4.114601 3.689685 4.953229 4.153926 6.404940 5.848501 6.663215 5.773651 7.088639 1.782286 1.790603 0.000000 C15H22ClNO2 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.299,.0071,-.5853;2.8962,-.9788,.2141;-1.2252,-2.7973,-.8271;-.1007,-.964,-.0731;.7325,-1.8521,.7976;.2283,.427,-.2712;-.187,1.3919,.6629;1.9924,-1.1554,1.29;.9806,.7778,-1.411;-.072,-2.4,1.984;-1.0019,1.0112,1.8832;-1.0659,-1.5852,-.8207;.1884,2.723,.4437;1.3233,2.1177,-1.5936;1.397,-.2593,-2.4237;.9369,3.0841,-.669;-2.0706,2.0312,2.2935;-1.9999,-.6999,-1.6456;3.9128,-.0294,.4816;1.0381,-2.6922,.1686;1.7468,-.1883,1.7486;2.4504,-1.7825,2.0681;-.2592,-1.6273,2.7323;.4856,-3.2105,2.4607;-1.0241,-2.8044,1.6441;-1.4858,.0543,1.6932;-.3184,.8466,2.7265;-.115,3.487,1.1486;1.9027,2.4026,-2.4651;2.1029,.1656,-3.1394;1.8698,-1.1101,-1.9339;.5417,-.6367,-2.9945;1.2165,4.121,-.8199;-2.7402,2.2429,1.4568;-1.6389,2.9759,2.6323;-2.6703,1.6335,3.1162;-1.5093,.1419,-2.1249;-2.499,-1.3341,-2.3718;4.5573,.0061,-.3972;4.5153,-.3172,1.3546;3.4848,.9677,.6523; 0.4080307 0.3241597 0.2756650 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.23D-07 NBFU= 555 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= 576 575 575 575 576 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54191535605 -1250.54191536 1 1.245970964312e+03 -6.418526672988e+03 2.179305807421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 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. PT770.300S 2022-11-12T01:30:35.000 -101.54640 -19.13664 -19.09850 -14.35423 -10.28395 -10.23941 -10.22971 -10.22217 -10.22085 -10.22053 -10.19671 -10.19593 -10.18552 -10.18123 -10.18051 -10.17868 -10.17027 -10.16513 -10.16471 -9.46081 -7.22561 -7.21551 -7.21525 -1.05421 -1.04877 -0.95401 -0.86852 -0.85954 -0.80684 -0.79896 -0.76969 -0.73908 -0.72142 -0.70976 -0.69537 -0.65876 -0.64806 -0.62574 -0.61852 -0.57834 -0.55941 -0.52786 -0.51599 -0.50223 -0.49710 -0.48692 -0.47821 -0.46062 -0.45844 -0.45454 -0.45023 -0.44066 -0.42928 -0.42581 -0.42098 -0.41667 -0.41020 -0.40457 -0.39982 -0.39183 -0.38394 -0.37823 -0.37166 -0.36922 -0.35558 -0.35165 -0.34679 -0.34501 -0.33298 -0.31573 -0.30594 -0.27743 -0.27364 -0.26240 -0.25566 -0.25161 -0.03637 -0.02754 -0.02376 -0.00546 0.00326 0.00812 0.01063 0.02164 0.02386 0.02538 0.03071 0.03739 0.04536 0.04905 0.05035 0.05350 0.05634 0.06091 0.06302 0.06685 0.07191 0.07958 0.08198 0.08621 0.08731 0.08901 0.09558 0.09743 0.10104 0.10742 0.11111 0.11295 0.11815 0.11896 0.12350 0.12626 0.12934 0.13349 0.13512 0.14116 0.14318 0.14602 0.15433 0.15515 0.15768 0.16041 0.16376 0.16439 0.17029 0.17229 0.17572 0.18003 0.18296 0.18497 0.18571 0.18870 0.19183 0.19435 0.19531 0.20152 0.20461 0.20671 0.20804 0.20889 0.21456 0.21725 0.22090 0.22464 0.22811 0.23065 0.23311 0.23728 0.23766 0.23952 0.24601 0.25265 0.25536 0.25702 0.25769 0.26025 0.26712 0.27189 0.27459 0.27750 0.28152 0.28587 0.28956 0.29240 0.30142 0.30516 0.31256 0.31334 0.31523 0.32296 0.32661 0.33063 0.33566 0.33804 0.34146 0.34956 0.35280 0.35982 0.36788 0.37389 0.37722 0.38103 0.39110 0.40137 0.40582 0.41018 0.41743 0.42108 0.42556 0.43735 0.44608 0.44955 0.45949 0.46689 0.47318 0.47990 0.48313 0.48753 0.49211 0.49632 0.50388 0.51325 0.51548 0.51841 0.52724 0.53360 0.53955 0.54883 0.55072 0.55692 0.56212 0.57654 0.57841 0.58367 0.59513 0.60631 0.60894 0.61503 0.61898 0.62816 0.63200 0.64100 0.64497 0.65040 0.65570 0.66360 0.66600 0.67167 0.67435 0.68699 0.68788 0.69229 0.69881 0.70270 0.70862 0.71259 0.71357 0.71881 0.72418 0.72786 0.73088 0.73637 0.73688 0.74894 0.75293 0.75910 0.76615 0.76955 0.78471 0.79266 0.79508 0.79843 0.80395 0.81072 0.81836 0.83248 0.84135 0.85248 0.86138 0.86562 0.87476 0.88793 0.89989 0.90721 0.91861 0.92816 0.93678 0.94775 0.95784 0.96226 0.97931 0.98352 1.00017 1.01120 1.01577 1.02312 1.03475 1.03592 1.04765 1.05591 1.07764 1.08010 1.09778 1.10611 1.10974 1.11321 1.13532 1.13688 1.14003 1.15912 1.18324 1.18711 1.19826 1.22459 1.24091 1.25221 1.25561 1.27118 1.28939 1.29954 1.30283 1.30602 1.32723 1.33803 1.35375 1.35728 1.37600 1.38623 1.40147 1.41744 1.42878 1.43042 1.45165 1.46342 1.46650 1.48519 1.49232 1.49569 1.50312 1.51460 1.52345 1.52741 1.53081 1.54529 1.54718 1.55224 1.55880 1.57235 1.57697 1.58161 1.58323 1.59302 1.59848 1.60754 1.60983 1.61734 1.62135 1.62852 1.63915 1.64216 1.65237 1.65324 1.66672 1.67809 1.68115 1.68926 1.69579 1.70457 1.71500 1.71894 1.72573 1.73506 1.73851 1.75596 1.76303 1.76861 1.77732 1.78020 1.79001 1.80023 1.80655 1.82682 1.83674 1.84567 1.85316 1.86113 1.86957 1.87769 1.89136 1.89568 1.90718 1.91070 1.92125 1.93076 1.93754 1.94320 1.95679 1.97439 1.99831 2.00365 2.01377 2.02916 2.03657 2.06528 2.06954 2.08801 2.10223 2.11314 2.11514 2.12626 2.14627 2.15636 2.16426 2.17898 2.18272 2.19334 2.20469 2.21010 2.22760 2.24635 2.25243 2.26907 2.28984 2.30133 2.30909 2.31891 2.34749 2.36976 2.37384 2.37738 2.38084 2.40770 2.41727 2.42360 2.43387 2.46285 2.46821 2.48022 2.48553 2.49368 2.50014 2.50661 2.51788 2.52367 2.52896 2.53367 2.54256 2.55557 2.56483 2.57555 2.59008 2.59453 2.60062 2.61282 2.62477 2.63323 2.64027 2.65268 2.66340 2.67035 2.67515 2.68768 2.68906 2.70077 2.71084 2.72536 2.73485 2.73911 2.75491 2.76804 2.77952 2.78113 2.79390 2.80853 2.81979 2.82435 2.84817 2.85497 2.86197 2.87914 2.88738 2.88917 2.89971 2.92620 2.94023 2.94655 2.96083 2.97104 2.98425 3.00578 3.02348 3.03347 3.06200 3.07687 3.09018 3.09381 3.12723 3.15446 3.17619 3.18022 3.20413 3.22759 3.24273 3.25844 3.26405 3.28621 3.30409 3.35536 3.38259 3.41633 3.44153 3.44404 3.47408 3.50002 3.58419 3.60395 3.67161 3.70152 3.77156 3.78517 3.80307 3.80592 3.80766 3.81081 3.82413 3.82494 3.83687 3.85476 3.86202 3.87133 3.92498 4.01319 4.03910 4.06554 4.10240 4.12186 4.13672 4.16601 4.18576 4.21232 4.30854 4.34220 4.41076 4.85607 4.89610 5.02127 5.14530 5.16914 5.26987 5.43665 5.69679 5.81232 9.84676 23.63802 23.82313 23.84043 23.88397 23.89503 23.92058 23.93074 23.95206 23.97492 23.99590 24.01942 24.02925 24.08027 24.10727 24.18532 25.98227 26.16518 26.57483 35.62968 49.95630 50.04819 215.85237 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 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051426 -0.095991 -0.254641 0.197301 0.258403 0.189764 0.177568 -0.446166 0.119710 -0.542303 -0.227010 0.067015 -0.250471 -0.382714 -0.390600 -0.197592 -0.798153 -0.713650 -0.267600 0.185903 0.143128 0.147354 0.147005 0.144487 0.186227 0.175105 0.165942 0.117687 0.116519 0.144440 0.206298 0.163932 0.124825 0.161860 0.132527 0.147368 0.243348 0.235815 0.145698 0.128573 0.141662 -0.00000 3.1591 3.0480 1.0874 4.5225 -126.4344 -130.9782 -115.1856 -1.6398 -0.3450 -3.5472 -2.2350 -6.7788 9.0138 -1.6398 -0.3450 -3.5472 37.5067 34.1508 -13.0256 19.4070 4.4010 4.4863 0.2299 -7.4973 15.9069 -9.1196 -2867.3994 -2224.6671 -1536.5337 9.5649 1.8435 -36.2748 -45.7991 16.8373 8.4396 -885.6458 -702.6204 -621.8429 -10.7816 -16.0953 8.2421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-11-12T00:00:00.000 0 Wavefunction metolachlor CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5419154 RMSD=2.397e-09 Dipole=-0.0485695,-1.6424833,-0.6824583 Quadrupole=2.8588896,-4.4659666,1.607077,3.6036546,-3.6228204,-1.8924592 PG=C01 [X(C15H22Cl1N1O2)] 0 1.8090594918 1.6010394713 2.2246956523 0 -2.0801427764 -0.6016439404 -2.2490543525 0 -0.7665398962 3.007839601 0.3245177249 0 -0.5579759044 0.7682266707 -0.0421275017 0 -2.0424458002 0.6728439862 -0.2096501879 0 0.3136239565 -0.3338749256 -0.370881022 0 0.5368169663 -1.3616095662 0.5619651686 0 -2.4620153402 -0.6242331441 -0.8855363991 0 0.9147754783 -0.3502312895 -1.646218663 0 -2.776251492 0.8385167651 1.1279082186 0 -0.1058707679 -1.3362011261 1.9346504362 0 -0.0620169994 2.0117057529 0.2478113854 0 1.3623947636 -2.4266533342 0.1812830947 0 1.7377298293 -1.4265855744 -1.9783682218 0 0.6936018964 0.7710145863 -2.6302215076 0 1.9549574407 -2.4626965644 -1.0743027316 0 0.7700290348 -1.8771247531 3.0709889169 0 1.4370772398 2.1283026935 0.523089753 0 -2.0887413063 -1.8802255669 -2.8584169835 0 -2.3267535451 1.4997627242 -0.8655827224 0 -2.0165609232 -1.4889088459 -0.3757208304 0 -3.5539917741 -0.7183716121 -0.8013434337 0 -2.6623786984 -0.0447043582 1.7596232234 0 -3.84266269 0.9924047656 0.9433732966 0 -2.4007632333 1.7093833363 1.6627987567 0 -0.3874840527 -0.3104357441 2.1676572408 0 -1.0414572355 -1.909576309 1.8968239793 0 1.549411104 -3.2336779142 0.8786017056 0 2.2062266195 -1.4535910846 -2.9562595966 0 1.0988297939 0.5076827932 -3.6087878595 0 -0.3691567235 0.9843147362 -2.7411135458 0 1.1872656675 1.6953053448 -2.3112043605 0 2.5913404473 -3.2968635235 -1.3486117736 0 1.72554705 -1.3488887893 3.1035709379 0 0.9742452877 -2.9456131275 2.9692334523 0 0.2683813891 -1.7313721709 4.0310366444 0 2.0588076791 1.5183013514 -0.1252993482 0 1.7039275647 3.1784841923 0.4552244957 0 -1.8050173116 -1.7397820344 -3.9018798824 0 -3.085979273 -2.3405591938 -2.818645574 0 -1.3633587569 -2.5502143445 -2.3771891133 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8091,1.601,2.2247;-2.0801,-.6016,-2.2491;-.7665,3.0078,.3245;-.558,.7682,-.0421;-2.0424,.6728,-.2097;.3136,-.3339,-.3709;.5368,-1.3616,.562;-2.462,-.6242,-.8855;.9148,-.3502,-1.6462;-2.7763,.8385,1.1279;-.1059,-1.3362,1.9346;-.062,2.0117,.2478;1.3624,-2.4267,.1813;1.7377,-1.4266,-1.9784;.6936,.771,-2.6302;1.955,-2.4627,-1.0743;.77,-1.8771,3.071;1.4371,2.1283,.5231;-2.0887,-1.8802,-2.8584;-2.3268,1.4998,-.8656;-2.0166,-1.4889,-.3757;-3.554,-.7184,-.8013;-2.6624,-.0447,1.7596;-3.8427,.9924,.9434;-2.4008,1.7094,1.6628;-.3875,-.3104,2.1677;-1.0415,-1.9096,1.8968;1.5494,-3.2337,.8786;2.2062,-1.4536,-2.9563;1.0988,.5077,-3.6088;-.3692,.9843,-2.7411;1.1873,1.6953,-2.3112;2.5913,-3.2969,-1.3486;1.7255,-1.3489,3.1036;.9742,-2.9456,2.9692;.2684,-1.7314,4.031;2.0588,1.5183,-.1253;1.7039,3.1785,.4552;-1.805,-1.7398,-3.9019;-3.086,-2.3406,-2.8186;-1.3634,-2.5502,-2.3772; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 metolachlor CONF33 gas 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 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 577 A 558 A 558 877 577 76 76 1742.7638865792 41 41 41 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 -0.0559006809 0.000000 6.323935 0.000000 3.496209 4.623548 0.000000 3.381556 3.010658 2.278990 0.000000 4.649912 2.405184 2.713941 1.496934 0.000000 3.566124 3.054399 3.580138 1.443050 2.567205 0.000000 3.627749 3.915081 4.565874 2.469757 3.374461 1.405794 0.000000 5.733015 1.416163 4.186982 2.505125 1.521601 2.837843 3.410569 0.000000 4.426192 3.065315 4.241139 2.448071 3.443192 1.410013 2.458010 3.472237 0.000000 4.775925 3.736644 3.064366 2.508918 1.534595 3.628802 4.017122 2.508454 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4.652641 5.421737 3.740425 3.322401 3.914802 3.566005 5.889570 6.175968 1.098474 4.428927 2.357736 3.261566 5.007819 5.451902 5.961701 5.159900 4.333731 4.421711 3.778868 4.114601 3.689685 4.953229 4.153926 6.404940 5.848501 6.663215 5.773651 7.088639 1.782286 1.790603 0.000000 C15H22ClNO2 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.299,.0071,-.5853;2.8962,-.9788,.2141;-1.2252,-2.7973,-.8271;-.1007,-.964,-.0731;.7325,-1.8521,.7976;.2283,.427,-.2712;-.187,1.3919,.6629;1.9924,-1.1554,1.29;.9806,.7778,-1.411;-.072,-2.4,1.984;-1.0019,1.0112,1.8832;-1.0659,-1.5852,-.8207;.1884,2.723,.4437;1.3233,2.1177,-1.5936;1.397,-.2593,-2.4237;.9369,3.0841,-.669;-2.0706,2.0312,2.2935;-1.9999,-.6999,-1.6456;3.9128,-.0294,.4816;1.0381,-2.6922,.1686;1.7468,-.1883,1.7486;2.4504,-1.7825,2.0681;-.2592,-1.6273,2.7323;.4856,-3.2105,2.4607;-1.0241,-2.8044,1.6441;-1.4858,.0543,1.6932;-.3184,.8466,2.7265;-.115,3.487,1.1486;1.9027,2.4026,-2.4651;2.1029,.1656,-3.1394;1.8698,-1.1101,-1.9339;.5417,-.6367,-2.9945;1.2165,4.121,-.8199;-2.7402,2.2429,1.4568;-1.6389,2.9759,2.6323;-2.6703,1.6335,3.1162;-1.5093,.1419,-2.1249;-2.499,-1.3341,-2.3718;4.5573,.0061,-.3972;4.5153,-.3172,1.3546;3.4848,.9677,.6523; 0.4080307 0.3241597 0.2756650 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= 558 RedAO= T EigKep= 1.88D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.23D-07 NBFU= 555 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= 576 575 575 575 576 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54191535605 -1250.54191536 1 1.245970964312e+03 -6.418526672988e+03 2.179305807421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774191901 LenY= 3773858395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7636 260.28 0.0055 0.000 73 77 0.23910 74 77 -0.33634 74 78 -0.11526 75 77 -0.17231 75 78 -0.10568 76 77 0.45156 76 78 0.14228 -1250.36685769 2 Singlet-A 5.0586 245.09 0.0063 0.000 74 77 0.12496 75 77 0.33806 75 78 -0.30577 75 79 -0.14415 76 77 0.29188 76 79 0.35855 3 Singlet-A 5.2574 235.83 0.0406 0.000 74 77 0.44222 74 78 -0.26087 75 77 -0.24851 75 78 0.15599 76 77 0.29036 76 78 -0.17593 4 Singlet-A 5.3407 232.15 0.0015 0.000 75 77 0.43184 75 78 0.33458 76 77 0.22200 76 78 0.26754 76 79 -0.25319 5 Singlet-A 5.4393 227.94 0.0094 0.000 72 77 -0.17613 73 77 -0.30225 74 77 0.13428 74 78 0.29270 75 77 -0.24244 75 78 -0.23932 75 79 0.10757 76 77 0.12793 76 78 0.33592 6 Singlet-A 5.5495 223.41 0.0054 0.000 72 78 0.10559 73 77 0.18961 74 77 0.24039 74 78 -0.30987 74 79 0.17236 75 78 -0.10720 75 79 0.18635 76 77 -0.17758 76 78 0.39006 76 79 0.15080 7 Singlet-A 5.6452 219.63 0.0161 0.000 72 79 0.10068 73 77 0.13337 73 79 0.10516 74 78 0.34661 74 79 0.48413 75 78 0.11069 75 79 -0.19919 76 79 0.15970 8 Singlet-A 5.7614 215.20 0.0447 0.000 72 77 0.10285 73 77 0.39896 74 77 0.25773 74 78 0.29742 74 79 -0.33814 9 Singlet-A 5.8533 211.82 0.0171 0.000 72 77 0.54623 72 78 -0.17404 73 77 -0.24357 73 78 0.14198 75 79 0.22875 76 79 0.13321 10 Singlet-A 5.8575 211.67 0.0518 0.000 72 79 -0.18139 73 77 -0.10583 73 78 0.36035 73 79 -0.16684 74 79 0.16438 75 78 -0.22705 75 79 -0.16704 76 79 -0.34896 76 80 0.15037 PT34580.600S 2022-11-12T02:21:29.000 -101.54640 -19.13664 -19.09850 -14.35423 -10.28395 -10.23941 -10.22971 -10.22217 -10.22085 -10.22053 -10.19671 -10.19593 -10.18552 -10.18123 -10.18051 -10.17868 -10.17027 -10.16513 -10.16471 -9.46081 -7.22561 -7.21551 -7.21525 -1.05421 -1.04877 -0.95401 -0.86852 -0.85954 -0.80684 -0.79896 -0.76969 -0.73908 -0.72142 -0.70976 -0.69537 -0.65876 -0.64806 -0.62574 -0.61852 -0.57834 -0.55941 -0.52786 -0.51599 -0.50223 -0.49710 -0.48692 -0.47821 -0.46062 -0.45844 -0.45454 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1.25561 1.27118 1.28939 1.29954 1.30283 1.30602 1.32723 1.33803 1.35375 1.35728 1.37600 1.38623 1.40147 1.41744 1.42878 1.43042 1.45165 1.46342 1.46650 1.48519 1.49232 1.49569 1.50312 1.51460 1.52345 1.52741 1.53081 1.54529 1.54718 1.55224 1.55880 1.57235 1.57697 1.58161 1.58323 1.59302 1.59848 1.60754 1.60983 1.61734 1.62135 1.62852 1.63915 1.64216 1.65237 1.65324 1.66672 1.67809 1.68115 1.68926 1.69579 1.70457 1.71500 1.71894 1.72573 1.73506 1.73851 1.75596 1.76303 1.76861 1.77732 1.78020 1.79001 1.80023 1.80655 1.82682 1.83674 1.84567 1.85316 1.86113 1.86957 1.87769 1.89136 1.89568 1.90718 1.91070 1.92125 1.93076 1.93754 1.94320 1.95679 1.97439 1.99831 2.00365 2.01377 2.02916 2.03657 2.06528 2.06954 2.08801 2.10223 2.11314 2.11514 2.12626 2.14627 2.15636 2.16426 2.17898 2.18272 2.19334 2.20469 2.21010 2.22760 2.24635 2.25243 2.26907 2.28984 2.30133 2.30909 2.31891 2.34749 2.36976 2.37384 2.37738 2.38084 2.40770 2.41727 2.42360 2.43387 2.46285 2.46821 2.48022 2.48553 2.49368 2.50014 2.50661 2.51788 2.52367 2.52896 2.53367 2.54256 2.55557 2.56483 2.57555 2.59008 2.59453 2.60062 2.61282 2.62477 2.63323 2.64027 2.65268 2.66340 2.67035 2.67515 2.68768 2.68906 2.70077 2.71084 2.72536 2.73485 2.73911 2.75491 2.76804 2.77952 2.78113 2.79390 2.80853 2.81979 2.82435 2.84817 2.85497 2.86197 2.87914 2.88738 2.88917 2.89971 2.92620 2.94023 2.94655 2.96083 2.97104 2.98425 3.00578 3.02348 3.03347 3.06200 3.07687 3.09018 3.09381 3.12723 3.15446 3.17619 3.18022 3.20413 3.22759 3.24273 3.25844 3.26405 3.28621 3.30409 3.35536 3.38259 3.41633 3.44153 3.44404 3.47408 3.50002 3.58419 3.60395 3.67161 3.70152 3.77156 3.78517 3.80307 3.80592 3.80766 3.81081 3.82413 3.82494 3.83687 3.85476 3.86202 3.87133 3.92498 4.01319 4.03910 4.06554 4.10240 4.12186 4.13672 4.16601 4.18576 4.21232 4.30854 4.34220 4.41076 4.85607 4.89610 5.02127 5.14530 5.16914 5.26987 5.43665 5.69679 5.81232 9.84676 23.63802 23.82313 23.84043 23.88397 23.89503 23.92058 23.93074 23.95206 23.97492 23.99590 24.01942 24.02925 24.08027 24.10727 24.18532 25.98227 26.16518 26.57483 35.62968 49.95630 50.04819 215.85237 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 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.051426 -0.095991 -0.254641 0.197301 0.258403 0.189764 0.177568 -0.446166 0.119710 -0.542303 -0.227010 0.067015 -0.250471 -0.382714 -0.390600 -0.197592 -0.798153 -0.713650 -0.267600 0.185903 0.143128 0.147354 0.147005 0.144487 0.186227 0.175105 0.165942 0.117687 0.116519 0.144440 0.206298 0.163932 0.124825 0.161860 0.132527 0.147368 0.243348 0.235815 0.145698 0.128573 0.141662 -0.00000 3.1591 3.0480 1.0874 4.5225 -126.4344 -130.9782 -115.1856 -1.6398 -0.3450 -3.5472 -2.2350 -6.7788 9.0138 -1.6398 -0.3450 -3.5472 37.5067 34.1508 -13.0256 19.4070 4.4010 4.4863 0.2299 -7.4973 15.9069 -9.1196 -2867.3994 -2224.6671 -1536.5337 9.5649 1.8435 -36.2748 -45.7991 16.8373 8.4396 -885.6458 -702.6204 -621.8429 -10.7816 -16.0953 8.2421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-11-12T00:00:00.000 0 Electronic spectrum metolachlorCONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5419154 RMSD=3.255e-09 PG=C01 [X(C15H22Cl1N1O2)] 0 1.8090594918 1.6010394713 2.2246956523 0 -2.0801427764 -0.6016439404 -2.2490543525 0 -0.7665398962 3.007839601 0.3245177249 0 -0.5579759044 0.7682266707 -0.0421275017 0 -2.0424458002 0.6728439862 -0.2096501879 0 0.3136239565 -0.3338749256 -0.370881022 0 0.5368169663 -1.3616095662 0.5619651686 0 -2.4620153402 -0.6242331441 -0.8855363991 0 0.9147754783 -0.3502312895 -1.646218663 0 -2.776251492 0.8385167651 1.1279082186 0 -0.1058707679 -1.3362011261 1.9346504362 0 -0.0620169994 2.0117057529 0.2478113854 0 1.3623947636 -2.4266533342 0.1812830947 0 1.7377298293 -1.4265855744 -1.9783682218 0 0.6936018964 0.7710145863 -2.6302215076 0 1.9549574407 -2.4626965644 -1.0743027316 0 0.7700290348 -1.8771247531 3.0709889169 0 1.4370772398 2.1283026935 0.523089753 0 -2.0887413063 -1.8802255669 -2.8584169835 0 -2.3267535451 1.4997627242 -0.8655827224 0 -2.0165609232 -1.4889088459 -0.3757208304 0 -3.5539917741 -0.7183716121 -0.8013434337 0 -2.6623786984 -0.0447043582 1.7596232234 0 -3.84266269 0.9924047656 0.9433732966 0 -2.4007632333 1.7093833363 1.6627987567 0 -0.3874840527 -0.3104357441 2.1676572408 0 -1.0414572355 -1.909576309 1.8968239793 0 1.549411104 -3.2336779142 0.8786017056 0 2.2062266195 -1.4535910846 -2.9562595966 0 1.0988297939 0.5076827932 -3.6087878595 0 -0.3691567235 0.9843147362 -2.7411135458 0 1.1872656675 1.6953053448 -2.3112043605 0 2.5913404473 -3.2968635235 -1.3486117736 0 1.72554705 -1.3488887893 3.1035709379 0 0.9742452877 -2.9456131275 2.9692334523 0 0.2683813891 -1.7313721709 4.0310366444 0 2.0588076791 1.5183013514 -0.1252993482 0 1.7039275647 3.1784841923 0.4552244957 0 -1.8050173116 -1.7397820344 -3.9018798824 0 -3.085979273 -2.3405591938 -2.818645574 0 -1.3633587569 -2.5502143445 -2.3771891133 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8091,1.601,2.2247;-2.0801,-.6016,-2.2491;-.7665,3.0078,.3245;-.558,.7682,-.0421;-2.0424,.6728,-.2097;.3136,-.3339,-.3709;.5368,-1.3616,.562;-2.462,-.6242,-.8855;.9148,-.3502,-1.6462;-2.7763,.8385,1.1279;-.1059,-1.3362,1.9346;-.062,2.0117,.2478;1.3624,-2.4267,.1813;1.7377,-1.4266,-1.9784;.6936,.771,-2.6302;1.955,-2.4627,-1.0743;.77,-1.8771,3.071;1.4371,2.1283,.5231;-2.0887,-1.8802,-2.8584;-2.3268,1.4998,-.8656;-2.0166,-1.4889,-.3757;-3.554,-.7184,-.8013;-2.6624,-.0447,1.7596;-3.8427,.9924,.9434;-2.4008,1.7094,1.6628;-.3875,-.3104,2.1677;-1.0415,-1.9096,1.8968;1.5494,-3.2337,.8786;2.2062,-1.4536,-2.9563;1.0988,.5077,-3.6088;-.3692,.9843,-2.7411;1.1873,1.6953,-2.3112;2.5913,-3.2969,-1.3486;1.7255,-1.3489,3.1036;.9742,-2.9456,2.9692;.2684,-1.7314,4.031;2.0588,1.5183,-.1253;1.7039,3.1785,.4552;-1.805,-1.7398,-3.9019;-3.086,-2.3406,-2.8186;-1.3634,-2.5502,-2.3772; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metolach #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metolachlor CONF33 gas 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 31 32 33 34 35 36 37 38 39 40 41 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1061 A 947 A 947 1361 1061 76 76 1742.7638865792 41 41 41 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 -0.0559006809 0.000000 6.323935 0.000000 3.496209 4.623548 0.000000 3.381556 3.010658 2.278990 0.000000 4.649912 2.405184 2.713941 1.496934 0.000000 3.566124 3.054399 3.580138 1.443050 2.567205 0.000000 3.627749 3.915081 4.565874 2.469757 3.374461 1.405794 0.000000 5.733015 1.416163 4.186982 2.505125 1.521601 2.837843 3.410569 0.000000 4.426192 3.065315 4.241139 2.448071 3.443192 1.410013 2.458010 3.472237 0.000000 4.775925 3.736644 3.064366 2.508918 1.534595 3.628802 4.017122 2.508454 4.767870 0.000000 3.518304 4.684091 4.679712 2.922442 3.519178 2.548747 1.515902 3.743230 3.851815 3.537112 0.000000 2.752752 4.139658 1.222505 1.369774 2.433910 2.454717 3.440429 3.740674 3.181229 3.085128 3.749111 0.000000 4.538431 4.592196 5.838372 3.734300 4.620893 2.405104 1.400291 4.360382 2.802080 5.355915 2.533611 4.661803 0.000000 5.180478 3.915348 5.589166 3.719744 4.671798 2.409587 2.810642 4.413152 1.395033 5.929222 4.326517 4.474015 2.409379 0.000000 5.050090 3.118195 3.983200 2.874837 3.654417 2.543577 3.842229 3.866337 1.508102 5.115465 5.090930 3.223872 4.310095 2.518841 0.000000 5.236280 4.596258 6.268175 4.221266 5.153491 2.778607 2.429174 4.788030 2.423133 6.175118 3.817041 5.082957 1.388858 1.392138 3.803786 0.000000 3.727388 6.168727 5.810940 4.295693 5.017464 3.799526 2.572031 5.260223 4.960283 4.870973 1.533318 4.877052 3.000546 5.160953 6.286675 4.350907 0.000000 1.819846 5.244829 2.380955 2.479821 3.842180 2.850202 3.604368 4.976304 3.334941 4.447639 4.046724 1.528613 4.568373 4.357168 3.512600 4.888470 4.793766 0.000000 7.290411 1.416393 5.981009 4.158008 3.679167 3.788191 4.342987 2.368356 3.582097 4.873912 5.215480 5.376188 4.631274 3.952487 3.850011 4.458008 6.582585 6.319358 0.000000 5.163819 2.527987 2.474854 2.083698 1.093102 3.252468 4.292480 2.128392 3.813054 2.147860 4.562490 2.575027 5.488396 5.130481 3.573174 5.837611 6.040698 4.060775 3.930949 0.000000 5.562852 2.073803 4.719495 2.708028 2.168277 2.600748 2.723086 1.098183 3.391679 2.873141 3.001978 4.057504 3.550628 4.082531 4.187483 4.148402 4.449225 5.081309 2.514382 3.044395 0.000000 6.580190 2.069232 4.787703 3.429649 2.137838 3.910446 4.359711 1.099256 4.562809 2.598229 4.444875 4.554990 5.296663 5.467108 4.858510 5.784954 5.919022 5.896478 2.780003 2.535816 1.771603 0.000000 4.787330 4.088848 3.869335 2.887157 2.185688 3.671411 3.661076 2.715303 4.948650 1.091838 2.869552 3.643663 4.935954 5.936593 5.585583 5.932758 4.105955 4.801720 5.002449 3.064266 2.657537 2.794164 0.000000 5.827022 3.979832 3.729275 3.436660 2.161565 4.556424 4.986652 2.804392 5.580491 1.093146 4.513164 3.976941 6.274023 6.747508 5.779039 7.044227 5.834199 5.416877 5.077584 2.414066 3.351354 2.460513 1.770573 0.000000 4.248538 4.554804 2.479450 2.681122 2.169993 3.959628 4.390012 3.455941 5.117070 1.088810 3.823090 2.750149 5.784725 6.341886 5.374538 6.623464 4.989986 4.025351 5.781353 2.538135 3.812118 3.646358 1.776131 1.763719 0.000000 2.912352 4.738907 3.814682 2.464899 3.058975 2.633682 2.130152 3.704611 4.030275 2.847346 1.088941 3.030524 3.389120 4.790809 5.035665 4.541978 2.147175 3.461368 5.533529 4.029656 3.242139 4.359833 2.326424 3.890312 2.896178 0.000000 4.534023 4.469660 5.169981 3.341245 3.479670 3.075966 2.138473 3.378109 4.337229 3.339575 1.097958 4.365203 2.998158 4.793149 5.539868 4.255824 2.158981 4.933026 4.869290 4.572359 2.508435 3.874520 2.474663 4.144552 3.872899 1.748794 0.000000 5.025324 5.466580 6.680358 4.615632 5.417254 3.390757 2.151801 5.100287 3.884809 5.946115 2.730497 5.523463 1.082828 3.385753 5.392755 2.138391 2.693369 5.374927 5.388255 6.361784 4.163376 5.932428 5.355831 6.851163 6.375947 3.736117 3.082632 0.000000 6.027504 4.427066 6.285317 4.590148 5.487878 3.394097 3.895291 5.173801 2.145100 6.838075 5.411153 5.236342 3.391619 1.084661 2.709835 2.150161 6.210456 5.052467 4.317214 5.800098 4.948976 6.193894 6.922993 7.601256 7.250135 5.855652 5.857285 4.278584 0.000000 5.977406 3.631163 5.020088 3.941314 4.631309 3.436395 4.604921 4.623521 2.149784 6.128784 5.964974 4.299187 4.800462 2.609187 1.091396 3.997465 7.100340 4.451206 4.052872 4.499335 4.913732 5.570790 6.578120 6.736132 6.440564 6.020446 6.382455 5.859818 2.344934 0.000000 5.457494 2.384295 3.694680 2.714198 3.050445 2.796751 4.151443 3.226554 2.151346 4.559023 5.226555 3.175459 4.813873 3.291381 1.089610 4.479024 6.577698 3.902078 3.343101 2.759617 3.798139 4.099393 5.155034 5.063670 4.903835 5.076686 5.507909 5.880026 3.552784 1.770599 0.000000 4.579291 3.994471 3.533714 3.008995 3.986602 2.940353 4.245340 4.553025 2.168104 5.317053 5.374897 2.865201 4.820136 3.187474 1.095349 4.405480 6.473357 2.878040 4.880173 3.804785 4.914247 5.530374 5.866774 6.032124 5.354143 5.153934 5.972427 5.882252 3.371932 1.761247 1.764307 0.000000 6.113096 5.467885 7.336484 5.305662 6.207075 3.863062 3.408310 5.735311 3.403246 7.214261 4.679632 6.145712 2.146661 2.150159 4.668144 1.084465 4.986552 5.853889 5.117572 6.886842 5.044598 6.686795 6.916591 8.065198 7.684543 5.491475 5.065041 2.459693 2.475984 4.670177 5.388144 5.274444 0.000000 3.079200 6.610011 5.737135 4.426293 5.409492 3.885305 2.805887 5.828703 4.920891 5.380909 2.172700 4.758607 3.135797 5.082548 6.199619 4.329876 1.092296 4.339696 7.097634 6.347451 5.111599 6.596926 4.770847 6.415066 5.334350 2.533618 3.070329 2.921291 6.079767 6.992524 6.632643 6.235115 4.936207 0.000000 4.682232 6.484906 6.743030 5.020817 5.683217 4.291149 2.914679 5.661797 5.295464 5.637051 2.197093 5.749347 2.862280 5.231550 6.726513 4.188698 1.092578 5.651766 6.669216 6.735264 4.717587 6.299427 4.806606 6.543294 5.896308 3.072620 2.507288 2.187359 6.233408 7.430420 7.060958 7.033244 4.624085 1.769754 0.000000 4.091641 6.799367 6.104873 4.849900 5.394775 4.618650 3.499034 5.731798 5.878486 4.929734 2.165885 5.332222 4.062128 6.193935 7.128472 5.426220 1.092971 5.344963 7.283046 6.414970 4.969835 6.244086 4.073515 5.818360 4.956983 2.433393 2.510438 3.719651 7.256357 8.004369 7.324167 7.267083 6.065272 1.769129 1.760696 0.000000 2.364677 5.112281 3.225469 2.723433 4.188340 2.556665 3.329065 5.060262 2.667099 5.040876 4.132482 2.209198 4.017667 3.494183 2.949044 4.093866 4.837988 1.085845 6.018478 4.447641 5.070962 6.079742 5.318413 6.020464 4.808490 3.819198 5.044895 4.883504 4.107093 3.752013 3.608689 2.359893 4.996589 4.330987 5.538857 5.571457 0.000000 2.372849 5.993470 2.479801 3.342590 4.555832 3.866789 4.688922 5.797705 4.182183 5.099015 5.083941 2.126723 5.622211 5.208664 4.041862 5.850247 5.768325 1.085678 7.138284 4.561691 6.026364 6.664095 5.581669 5.981797 4.523824 4.413501 5.958499 6.427982 5.774656 4.900563 4.396434 3.181177 6.780225 5.245123 6.660124 6.241307 1.794200 0.000000 7.858598 2.025558 6.440558 4.768953 4.416978 4.351226 5.055009 3.282442 3.796858 5.734953 6.092213 5.859321 5.213110 4.043395 3.763551 4.759749 7.434422 6.712199 1.090430 4.470566 3.541396 3.703447 5.971681 5.923962 6.573987 6.394663 5.851224 6.028011 4.131123 3.683657 3.290863 4.825332 5.317108 7.854554 7.509363 8.199403 6.309264 7.448919 0.000000 8.058095 2.088054 6.623039 4.874875 4.120245 4.644958 5.050893 2.659326 4.619743 5.077179 5.699439 6.122885 5.366099 4.980922 4.899248 5.335606 7.054882 7.183033 1.099078 4.374809 2.799437 2.630596 5.139157 5.082716 6.079054 6.022167 5.157661 5.996177 5.367783 5.123420 4.294406 5.899688 5.942009 7.694598 7.095848 7.651208 6.972356 8.007576 1.781907 0.000000 6.962362 2.080174 6.208653 4.136811 3.943030 3.427784 3.696225 2.672354 3.250252 5.075970 4.652641 5.421737 3.740425 3.322401 3.914802 3.566005 5.889570 6.175968 1.098474 4.428927 2.357736 3.261566 5.007819 5.451902 5.961701 5.159900 4.333731 4.421711 3.778868 4.114601 3.689685 4.953229 4.153926 6.404940 5.848501 6.663215 5.773651 7.088639 1.782286 1.790603 0.000000 C15H22ClNO2 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 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.299,.0071,-.5853;2.8962,-.9788,.2141;-1.2252,-2.7973,-.8271;-.1007,-.964,-.0731;.7325,-1.8521,.7976;.2283,.427,-.2712;-.187,1.3919,.6629;1.9924,-1.1554,1.29;.9806,.7778,-1.411;-.072,-2.4,1.984;-1.0019,1.0112,1.8832;-1.0659,-1.5852,-.8207;.1884,2.723,.4437;1.3233,2.1177,-1.5936;1.397,-.2593,-2.4237;.9369,3.0841,-.669;-2.0706,2.0312,2.2935;-1.9999,-.6999,-1.6456;3.9128,-.0294,.4816;1.0381,-2.6922,.1686;1.7468,-.1883,1.7486;2.4504,-1.7825,2.0681;-.2592,-1.6273,2.7323;.4856,-3.2105,2.4607;-1.0241,-2.8044,1.6441;-1.4858,.0543,1.6932;-.3184,.8466,2.7265;-.115,3.487,1.1486;1.9027,2.4026,-2.4651;2.1029,.1656,-3.1394;1.8698,-1.1101,-1.9339;.5417,-.6367,-2.9945;1.2165,4.121,-.8199;-2.7402,2.2429,1.4568;-1.6389,2.9759,2.6323;-2.6703,1.6335,3.1162;-1.5093,.1419,-2.1249;-2.499,-1.3341,-2.3718;4.5573,.0061,-.3972;4.5153,-.3172,1.3546;3.4848,.9677,.6523; 0.4080307 0.3241597 0.2756650 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= 947 RedAO= T EigKep= 1.01D-06 NBF= 947 NBsUse= 943 1.00D-06 EigRej= 6.64D-07 NBFU= 943 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= 1059 1058 1058 1059 1059 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.54743044648 -1250.59823306609 -0.050802619611 -1250.59809986730 0.000133198792 -1250.59847251297 -0.000372645674 -1250.59850671581 -0.000034202837 -1250.59851406584 -0.000007350029 -1250.59851469530 -0.000000629460 -1250.59851473465 -0.000000039344 -1250.59851473670 -0.000000002054 -1250.59851473704 -0.000000000342 -1250.59851473692 0.000000000124 -1250.59851474 11 1.245769967177e+03 -6.418610636846e+03 2.179534169033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595201 LenY= 3771468419 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. PT29964.200S 2022-11-12T03:04:33.000 -101.54556 -19.13726 -19.09733 -14.35291 -10.28094 -10.23713 -10.22774 -10.22046 -10.21916 -10.21853 -10.19524 -10.19446 -10.18389 -10.17969 -10.17901 -10.17733 -10.16915 -10.16359 -10.16337 -9.46005 -7.22414 -7.21510 -7.21488 -1.05094 -1.04610 -0.95153 -0.86667 -0.85737 -0.80554 -0.79738 -0.76825 -0.73766 -0.71992 -0.70851 -0.69426 -0.65776 -0.64696 -0.62407 -0.61694 -0.57712 -0.55798 -0.52645 -0.51458 -0.50098 -0.49576 -0.48564 -0.47721 -0.45975 -0.45767 -0.45336 -0.44928 -0.43965 -0.42823 -0.42506 -0.41985 -0.41593 -0.40918 -0.40379 -0.39877 -0.39091 -0.38330 -0.37773 -0.37074 -0.36819 -0.35510 -0.35099 -0.34580 -0.34420 -0.33315 -0.31584 -0.30609 -0.27750 -0.27343 -0.26190 -0.25537 -0.25121 -0.03626 -0.02759 -0.02417 -0.00650 0.00204 0.00697 0.00986 0.02019 0.02285 0.02432 0.02961 0.03647 0.04450 0.04758 0.04857 0.05222 0.05478 0.05946 0.06150 0.06520 0.06981 0.07761 0.07977 0.08411 0.08546 0.08701 0.09275 0.09539 0.09875 0.10521 0.10889 0.11139 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1.21759 1.22207 1.22285 1.22884 1.23346 1.23713 1.23902 1.24343 1.24700 1.25160 1.25859 1.26526 1.26727 1.27106 1.27786 1.27962 1.28778 1.29610 1.29812 1.30010 1.30196 1.30475 1.30973 1.31663 1.32311 1.33019 1.33211 1.34013 1.34465 1.34678 1.34833 1.35681 1.36695 1.36869 1.37874 1.38351 1.38486 1.39312 1.40047 1.40805 1.40865 1.41023 1.41833 1.42516 1.42792 1.44096 1.44563 1.45219 1.45583 1.46003 1.46404 1.46984 1.47086 1.47314 1.47557 1.48839 1.49762 1.50106 1.50871 1.51445 1.51646 1.52505 1.53213 1.53385 1.54126 1.54821 1.55623 1.55794 1.56716 1.56912 1.58043 1.58661 1.59265 1.59684 1.60601 1.61905 1.63249 1.63739 1.64367 1.64869 1.65059 1.67011 1.67610 1.68029 1.68538 1.69731 1.70377 1.71566 1.72431 1.73140 1.74195 1.75301 1.75984 1.77417 1.78640 1.79174 1.80211 1.80659 1.80935 1.81951 1.83261 1.83646 1.85616 1.85922 1.86809 1.88269 1.90385 1.91365 1.92182 1.93405 1.94162 1.94539 1.95460 1.96032 1.96975 1.97702 1.99282 1.99514 2.00181 2.01067 2.02722 2.02894 2.03532 2.03719 2.04921 2.06324 2.07383 2.07871 2.08520 2.09253 2.10171 2.10624 2.11624 2.11908 2.12150 2.13601 2.15055 2.16012 2.16889 2.17251 2.18323 2.19372 2.20722 2.21504 2.21918 2.22857 2.22905 2.24075 2.25364 2.26081 2.27226 2.28431 2.29500 2.30943 2.32090 2.33420 2.33802 2.34145 2.34671 2.36037 2.37844 2.39107 2.40306 2.40546 2.42528 2.43984 2.44410 2.47018 2.47644 2.49162 2.50056 2.50563 2.51638 2.52301 2.53661 2.54097 2.56101 2.59411 2.60737 2.63030 2.64425 2.66630 2.66975 2.70708 2.73173 2.75374 2.76688 2.77089 2.77706 2.79149 2.79252 2.79994 2.80705 2.82962 2.83365 2.84227 2.85782 2.86536 2.86899 2.87183 2.88672 2.88782 2.89364 2.89922 2.90824 2.91803 2.92027 2.93606 2.94153 2.95019 2.96406 2.97089 2.97722 2.98616 2.99222 2.99515 2.99726 3.00884 3.01807 3.02168 3.02964 3.03328 3.03760 3.04667 3.05570 3.07634 3.07806 3.08590 3.09408 3.09831 3.11327 3.11991 3.12746 3.13897 3.14737 3.15718 3.16171 3.16982 3.17865 3.18626 3.19772 3.20732 3.22083 3.23037 3.23207 3.24465 3.24911 3.25936 3.26816 3.27452 3.28677 3.28988 3.29299 3.30139 3.30795 3.31961 3.32854 3.33636 3.33921 3.34339 3.35128 3.35590 3.37386 3.37701 3.38431 3.38781 3.40069 3.40847 3.42895 3.43093 3.43819 3.44279 3.44834 3.45322 3.45977 3.47429 3.47868 3.48785 3.49383 3.50021 3.50628 3.51830 3.53327 3.55582 3.56023 3.57203 3.57495 3.59205 3.59804 3.61806 3.62464 3.63736 3.64699 3.65552 3.66408 3.66647 3.67364 3.68487 3.69186 3.70074 3.72447 3.73110 3.74493 3.75644 3.76592 3.77023 3.78960 3.79268 3.81419 3.82598 3.83018 3.83674 3.84381 3.86790 3.87789 3.89266 3.89968 3.92041 3.93011 3.93858 3.94634 3.95858 3.96286 3.97597 3.98264 3.99336 4.01953 4.03002 4.04523 4.06735 4.08208 4.08862 4.11593 4.12247 4.14509 4.16415 4.17314 4.18652 4.19979 4.20900 4.22039 4.23985 4.24824 4.26972 4.27497 4.28706 4.29904 4.30453 4.31594 4.32104 4.32825 4.33659 4.34283 4.35286 4.35872 4.36261 4.36758 4.38311 4.38488 4.38785 4.39839 4.40583 4.41612 4.42541 4.44294 4.44907 4.45947 4.46625 4.47283 4.48391 4.49009 4.50080 4.50199 4.51405 4.52269 4.52806 4.53146 4.55126 4.56666 4.57029 4.57298 4.58470 4.58828 4.60319 4.60719 4.61880 4.62877 4.63434 4.64721 4.65479 4.65661 4.66241 4.66878 4.69462 4.70589 4.70847 4.72269 4.74625 4.75485 4.76877 4.77392 4.79750 4.80476 4.81915 4.85026 4.85344 4.88077 4.89482 4.93388 4.94660 4.98509 5.00220 5.03252 5.08008 5.08370 5.13612 5.16009 5.18020 5.20370 5.22558 5.25427 5.27363 5.28709 5.31075 5.33549 5.35010 5.40216 5.41850 5.45299 5.45811 5.46929 5.48441 5.49703 5.52350 5.56171 5.58318 5.60526 5.61487 5.62519 5.68537 5.70566 5.72403 5.73121 5.76918 5.77425 5.77690 5.78886 5.79794 5.80992 5.82121 5.83207 5.84063 5.86318 5.86675 5.87732 5.88353 5.90333 5.90940 5.93910 5.96149 5.97578 5.99492 6.10623 6.12551 6.16814 6.22416 6.33636 6.48055 6.58239 6.65754 6.71368 6.97675 7.11897 7.15784 7.16078 7.19583 7.21270 7.22729 7.23845 7.25804 7.28710 7.29235 7.29574 7.31312 7.32290 7.33974 7.35095 7.38290 7.39063 7.39654 7.40976 7.42275 7.43045 7.45860 7.46895 7.48054 7.49560 7.50098 7.52442 7.54235 7.55860 7.58908 7.60340 7.64913 7.67588 7.68900 7.70843 7.72561 7.77020 7.78326 7.80142 7.81384 7.83864 7.87287 7.88128 7.89260 7.94008 7.95884 7.96517 7.98503 8.00186 8.01189 8.01935 8.03030 8.07823 8.08648 8.09591 8.11261 8.16380 8.18078 8.19237 8.24946 8.27453 8.28446 8.29839 8.33940 8.35880 8.38849 8.41811 8.45154 8.47631 8.50718 8.56420 8.67347 8.72389 8.83944 9.38441 10.09559 10.62924 10.72832 10.96524 11.33365 11.39263 14.44233 14.48768 14.51345 14.52615 14.59662 14.70623 14.85602 14.94199 15.10517 15.13492 24.20991 24.28172 24.31814 24.34081 24.34915 24.44501 24.45685 24.51735 24.54475 24.97035 24.98427 25.18945 25.36505 25.37791 25.76809 26.25912 26.50239 28.17822 36.22960 50.28842 50.49595 216.13998 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 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.435377 -0.489239 -0.771054 0.207436 -0.066264 0.424373 -0.068629 0.149288 0.079777 -0.482345 -0.244662 1.020149 -0.200558 -0.298260 -0.604444 -0.312130 -0.693980 -0.538032 -0.193278 0.149982 0.172663 0.126561 0.184558 0.153220 0.166417 0.176158 0.168014 0.131289 0.129145 0.131265 0.187579 0.170299 0.132805 0.163609 0.154094 0.139799 0.279986 0.177608 0.141589 0.122338 0.158251 -0.00000 3.0591 2.9448 1.0162 4.3660 -126.0893 -130.7126 -115.2130 -1.8070 -0.3669 -3.4556 -2.0844 -6.7076 8.7920 -1.8070 -0.3669 -3.4556 35.0657 31.9367 -13.2119 18.7753 3.3862 3.6594 -0.2816 -7.5303 15.4159 -8.6133 -2864.4846 -2223.3078 -1536.6966 7.9799 2.4842 -36.5723 -44.0413 17.7065 8.7507 -883.1593 -703.2550 -621.8354 -10.1854 -15.1993 8.1512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-11-12T00:00:00.000 0 Single Point metolachlor CONF33 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5985147 RMSD=8.073e-09 Dipole=-0.039694,-1.5812982,-0.6697275 Quadrupole=2.8464147,-4.48993,1.6435154,3.5412355,-3.4327649,-1.9165688 PG=C01 [X(C15H22Cl1N1O2)] 0 1.8090594918 1.6010394713 2.2246956523 0 -2.0801427764 -0.6016439404 -2.2490543525 0 -0.7665398962 3.007839601 0.3245177249 0 -0.5579759044 0.7682266707 -0.0421275017 0 -2.0424458002 0.6728439862 -0.2096501879 0 0.3136239565 -0.3338749256 -0.370881022 0 0.5368169663 -1.3616095662 0.5619651686 0 -2.4620153402 -0.6242331441 -0.8855363991 0 0.9147754783 -0.3502312895 -1.646218663 0 -2.776251492 0.8385167651 1.1279082186 0 -0.1058707679 -1.3362011261 1.9346504362 0 -0.0620169994 2.0117057529 0.2478113854 0 1.3623947636 -2.4266533342 0.1812830947 0 1.7377298293 -1.4265855744 -1.9783682218 0 0.6936018964 0.7710145863 -2.6302215076 0 1.9549574407 -2.4626965644 -1.0743027316 0 0.7700290348 -1.8771247531 3.0709889169 0 1.4370772398 2.1283026935 0.523089753 0 -2.0887413063 -1.8802255669 -2.8584169835 0 -2.3267535451 1.4997627242 -0.8655827224 0 -2.0165609232 -1.4889088459 -0.3757208304 0 -3.5539917741 -0.7183716121 -0.8013434337 0 -2.6623786984 -0.0447043582 1.7596232234 0 -3.84266269 0.9924047656 0.9433732966 0 -2.4007632333 1.7093833363 1.6627987567 0 -0.3874840527 -0.3104357441 2.1676572408 0 -1.0414572355 -1.909576309 1.8968239793 0 1.549411104 -3.2336779142 0.8786017056 0 2.2062266195 -1.4535910846 -2.9562595966 0 1.0988297939 0.5076827932 -3.6087878595 0 -0.3691567235 0.9843147362 -2.7411135458 0 1.1872656675 1.6953053448 -2.3112043605 0 2.5913404473 -3.2968635235 -1.3486117736 0 1.72554705 -1.3488887893 3.1035709379 0 0.9742452877 -2.9456131275 2.9692334523 0 0.2683813891 -1.7313721709 4.0310366444 0 2.0588076791 1.5183013514 -0.1252993482 0 1.7039275647 3.1784841923 0.4552244957 0 -1.8050173116 -1.7397820344 -3.9018798824 0 -3.085979273 -2.3405591938 -2.818645574 0 -1.3633587569 -2.5502143445 -2.3771891133