Gaussian 16 GINC-BELVIS15 ALCAMI Optimization pendimethalin CONF20 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 75 75 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H19N3O4)] C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 262.15679999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2536,2.5474,-1.3651;.4989,2.845,.7451;.1728,-2.8498,-1.201;-1.6053,-3.4948,-.2221;1.0282,-.3666,-.8466;.081,2.2399,-.2135;-.8434,-2.6266,-.5669;2.2616,.2499,-.3525;3.4019,-.3308,-1.1891;2.4365,.0481,1.1567;-.2274,-.1999,-.3626;-.7355,1.0552,.0376;-1.1581,-1.2595,-.2129;-1.9938,1.2841,.568;4.7615,.2543,-.8414;2.6207,-1.4001,1.585;-2.8637,.1927,.7228;-2.4272,-1.0458,.3135;-2.4381,2.6636,.9599;-4.2411,.3499,1.2987;2.2669,1.321,-.5584;3.4319,-1.4197,-1.0804;3.1792,-.1337,-2.2406;1.5751,.4761,1.6753;3.2895,.6462,1.4864;1.1676,-1.2921,-1.2224;5.0823,-.0168,.1648;5.5226,-.1079,-1.5314;4.7543,1.3435,-.9048;2.6465,-1.478,2.6714;1.8077,-2.0381,1.236;3.5529,-1.8249,1.2109;-3.0891,-1.894,.4112;-2.0907,3.4358,.2752;-3.5225,2.7289,.9829;-2.07,2.9199,1.9546;-4.7248,-.6193,1.4066;-4.221,.8142,2.2856;-4.8849,.9619,.6641; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491349/Gau-2927510.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491349/" chk=opt-b3lyp-pople.chk #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 pendimethalin CONF20 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 -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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2044 1.2081 1.2184 1.2055 1.4648 1.3559 1.0086 1.4605 1.4468 1.5289 1.5327 1.0908 1.5204 1.0947 1.0927 1.5214 1.0928 1.0927 1.412 1.4183 1.3846 1.3904 1.4042 1.5014 1.0903 1.0894 1.0911 1.0895 1.0908 1.0906 1.3755 1.5012 1.0803 1.0889 1.0866 1.0911 1.0885 1.0908 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.415 113.2952 111.9562 125.5354 116.846 117.5945 122.9563 118.8082 118.2351 106.4721 111.8916 110.7137 113.8138 105.4306 108.3394 113.3032 110.1131 107.8222 109.6045 109.4433 106.2999 114.6019 109.0122 108.305 109.552 109.9752 104.9427 122.9364 123.6066 113.4567 118.1078 116.0929 125.6302 122.5045 115.8743 121.6081 118.4734 121.389 120.1345 112.2376 110.6108 111.4088 107.2356 107.6823 107.4394 110.5864 112.113 112.1912 107.1528 107.0947 107.4276 118.0638 121.958 119.9734 122.7289 118.2174 119.0508 113.1454 110.8633 110.7258 106.8006 107.3956 107.6551 110.6404 112.0096 112.1345 107.31 107.1402 107.3431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 176.6893 51.7589 -69.2037 29.3471 -95.5832 143.4542 41.7839 -138.4617 -170.5187 9.2357 66.9287 -108.6133 -114.7559 69.7021 -11.4259 169.8715 168.7968 -9.9058 177.539 -59.3138 56.2612 -58.7166 64.4305 -179.9945 59.8777 -176.9751 -61.4001 64.8178 -58.3491 -172.0057 -55.9369 -179.1038 67.2396 -172.8532 63.9799 -49.6767 66.3609 -173.9187 -54.4875 -57.066 62.6544 -177.9145 -173.2775 -53.5571 65.8741 -174.7881 -55.272 65.7177 -51.9117 67.6043 -171.4059 62.9376 -177.5464 -56.5566 6.5702 -178.3567 -173.2068 1.8664 0.062 178.6913 179.8373 -1.5335 174.6472 -4.7055 -0.514 -179.8667 178.6232 -0.7517 -0.092 -179.4669 -1.249 179.5422 178.1121 -1.0967 38.0245 157.9797 -82.5983 -141.3176 -21.3624 98.0596 1.5553 -179.0747 -179.2195 0.1504 -175.5903 -55.907 64.8586 5.2156 124.8989 -114.3355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 574 A 554 A 872 574 1699.9951758874 39 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= 554 RedAO= T EigKep= 1.79D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.88D-07 NBFU= 550 Berny optimization. local minimum Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00260 0.00320 0.00324 0.00376 0.00408 0.00497 0.00848 0.01125 0.01556 0.01639 0.01720 0.01774 0.01976 0.02047 0.02200 0.02295 0.02377 0.02896 0.03200 0.03542 0.03615 0.04354 0.04773 0.04847 0.05154 0.05474 0.05508 0.05615 0.05646 0.06513 0.06930 0.07126 0.07198 0.07382 0.08522 0.08803 0.10918 0.11133 0.12305 0.12558 0.14771 0.15525 0.15898 0.15920 0.15987 0.15995 0.15997 0.15999 0.16002 0.16005 0.16015 0.16045 0.16074 0.16457 0.17547 0.18618 0.21307 0.22284 0.23131 0.23404 0.24292 0.24669 0.24887 0.25007 0.25200 0.25286 0.26052 0.26818 0.29510 0.30121 0.30219 0.30774 0.30928 0.32177 0.32519 0.33928 0.34282 0.34490 0.34504 0.34578 0.34620 0.34689 0.34698 0.34731 0.34755 0.34774 0.34866 0.34877 0.34897 0.34981 0.35135 0.35152 0.35581 0.35975 0.36503 0.37475 0.38709 0.41721 0.44949 0.46156 0.47842 0.49231 0.50976 0.56333 0.71336 0.82962 0.96337 1.00829 1.02430 1.02832 -2.78924308e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.30898 2.31348 2.34620 2.31743 2.79568 2.57122 1.91506 2.79728 2.75268 2.90411 2.91592 2.05991 2.89138 2.07103 2.06817 2.89230 2.06707 2.06738 2.68662 2.69932 2.62505 2.64220 2.67498 2.84886 2.06515 2.06454 2.06779 2.06468 2.06658 2.06559 2.60854 2.85027 2.04342 2.05451 2.06308 2.06860 2.06121 2.06720 2.06918 2.22483 1.98593 1.94687 2.18312 2.04342 2.05641 2.13753 2.07561 2.07004 1.85964 1.93949 1.91561 1.99891 1.85640 1.89125 1.98028 1.91352 1.87754 1.91542 1.91421 1.85862 1.99970 1.88772 1.88703 1.91593 1.92607 1.84018 2.15513 2.14901 1.97904 2.05636 2.03024 2.19374 2.13355 2.02518 2.12357 2.06550 2.13538 2.08201 1.95246 1.92869 1.94048 1.87687 1.88222 1.88022 1.92927 1.94626 1.95386 1.87751 1.87600 1.87756 2.06469 2.11450 2.10390 2.13954 2.04615 2.09743 1.98413 1.92396 1.91701 1.88840 1.87436 1.87202 1.93215 1.94777 1.94896 1.88327 1.87924 1.86922 3.12871 0.94028 -1.15132 0.55397 -1.63445 2.55713 0.65216 -2.49093 -3.04602 0.09407 1.18224 -1.88300 -1.98157 1.23638 -0.19819 2.98797 2.94217 -0.15485 3.10397 -1.03096 0.98341 -1.02740 1.12085 3.13522 1.06106 -3.07387 -1.05950 1.09922 -1.04380 -3.02831 -1.00905 3.13112 1.14661 -3.07794 1.06223 -0.92228 1.15407 -3.03848 -0.95147 -0.99314 1.09750 -3.09868 -3.02920 -0.93855 1.14845 -3.06048 -0.97272 1.13185 -0.93278 1.15498 -3.02364 1.08810 -3.10732 -1.00276 0.10673 -3.11914 -3.03349 0.02383 0.03025 3.12479 -3.11271 -0.01817 3.04831 -0.06681 -0.01013 -3.12524 3.09698 -0.03271 -0.00033 -3.13001 -0.01040 -3.13749 3.10554 -0.02155 0.20616 2.32981 -1.89427 -2.90871 -0.78506 1.27404 0.01546 -3.13838 -3.14054 -0.01119 -3.04836 -0.95039 1.14117 0.10806 2.20603 -1.98560 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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0.00007 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00031 -0.00030 -0.00031 -0.00026 -0.00025 -0.00026 -0.00001 0.00000 -0.00001 -0.00000 -0.00016 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 2.30898 2.31348 2.34620 2.31743 2.79569 2.57122 1.91506 2.79727 2.75269 2.90411 2.91592 2.05991 2.89138 2.07103 2.06817 2.89230 2.06707 2.06738 2.68663 2.69932 2.62505 2.64220 2.67497 2.84886 2.06515 2.06454 2.06779 2.06468 2.06658 2.06559 2.60854 2.85027 2.04342 2.05451 2.06309 2.06860 2.06121 2.06720 2.06918 2.22482 1.98591 1.94687 2.18312 2.04341 2.05642 2.13752 2.07562 2.07005 1.85963 1.93949 1.91561 1.99890 1.85640 1.89126 1.98028 1.91352 1.87754 1.91542 1.91420 1.85862 1.99969 1.88772 1.88703 1.91594 1.92607 1.84018 2.15513 2.14901 1.97905 2.05635 2.03025 2.19374 2.13355 2.02518 2.12356 2.06550 2.13539 2.08200 1.95247 1.92868 1.94048 1.87687 1.88222 1.88022 1.92927 1.94626 1.95386 1.87751 1.87600 1.87756 2.06469 2.11450 2.10390 2.13954 2.04615 2.09743 1.98413 1.92395 1.91701 1.88841 1.87435 1.87202 1.93215 1.94777 1.94896 1.88327 1.87924 1.86922 3.12868 0.94027 -1.15134 0.55399 -1.63442 2.55716 0.65218 -2.49094 -3.04605 0.09401 1.18224 -1.88299 -1.98156 1.23639 -0.19816 2.98799 2.94221 -0.15483 3.10395 -1.03099 0.98339 -1.02743 1.12082 3.13519 1.06104 -3.07389 -1.05952 1.09927 -1.04376 -3.02827 -1.00900 3.13117 1.14665 -3.07789 1.06227 -0.92224 1.15406 -3.03848 -0.95147 -0.99314 1.09750 -3.09868 -3.02920 -0.93855 1.14845 -3.06042 -0.97266 1.13190 -0.93271 1.15505 -3.02357 1.08818 -3.10725 -1.00268 0.10674 -3.11914 -3.03346 0.02384 0.03026 3.12481 -3.11271 -0.01817 3.04827 -0.06680 -0.01015 -3.12522 3.09698 -0.03272 -0.00033 -3.13003 -0.01038 -3.13747 3.10552 -0.02156 0.20585 2.32951 -1.89458 -2.90897 -0.78531 1.27378 0.01545 -3.13838 -3.14056 -0.01119 -3.04852 -0.95055 1.14100 0.10790 2.20587 -1.98576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000577 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.661837e-10 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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2219 1.2242 1.2416 1.2263 1.4794 1.3606 1.0134 1.4803 1.4567 1.5368 1.543 1.0901 1.5301 1.0959 1.0944 1.5305 1.0938 1.094 1.4217 1.4284 1.3891 1.3982 1.4155 1.5076 1.0928 1.0925 1.0942 1.0926 1.0936 1.0931 1.3804 1.5083 1.0813 1.0872 1.0917 1.0947 1.0907 1.0939 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.4733 113.7853 111.5473 125.0834 117.0792 117.8238 122.4715 118.9237 118.6047 106.5494 111.1246 109.7564 114.5289 106.3637 108.3607 113.4618 109.6368 107.5753 109.7454 109.6759 106.4912 114.5742 108.1582 108.1189 109.7748 110.3559 105.4343 123.4801 123.1291 113.3908 117.8205 116.3243 125.6921 122.2435 116.0342 121.6714 118.3444 122.3482 119.2903 111.868 110.5056 111.1812 107.5368 107.8434 107.7287 110.539 111.5122 111.9479 107.5735 107.4868 107.5764 118.298 121.152 120.5447 122.5867 117.2359 120.1739 113.6821 110.235 109.8368 108.1975 107.3928 107.2588 110.7041 111.5989 111.667 107.9036 107.6725 107.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 179.2616 53.8741 -65.9658 31.7402 -93.6473 146.5128 37.3663 -142.72 -174.524 5.3897 67.7375 -107.8879 -113.5354 70.8392 -11.3554 171.1981 168.5742 -8.8722 177.8445 -59.0698 56.3451 -58.8659 64.2198 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0455402244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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9.065428 8.638052 6.272220 5.000936 6.724187 0.000000 3.014581 2.455499 6.902198 7.054359 5.011628 2.416218 6.302930 5.282078 6.707542 5.459423 4.120474 2.702556 4.853204 2.184348 7.465556 6.619301 3.443838 4.573450 1.087201 4.000791 4.729186 7.375327 6.795219 4.596242 5.884845 5.934657 7.734262 8.447171 7.062807 6.929437 6.555916 7.531545 5.532846 0.000000 4.233031 4.027617 7.036123 6.698323 5.726400 3.709601 6.201152 6.367405 7.786160 6.561401 4.555760 3.315071 4.787097 2.145484 8.756365 7.478292 2.725590 4.044575 1.091736 2.692153 6.010309 8.299869 7.814028 5.667998 7.176283 6.493701 9.038788 9.709405 8.486696 7.768393 7.177916 8.443109 4.780210 1.765003 0.000000 4.420573 3.327258 7.039457 6.737501 5.557110 3.494801 6.222603 5.925553 7.446174 5.718352 4.453327 3.175225 4.808838 2.142659 8.256684 6.596424 2.907544 4.182871 1.094657 3.049227 5.631252 7.934212 7.714834 4.690704 6.227372 6.382258 8.336889 9.292430 8.006604 6.677975 6.440637 7.628927 4.977918 1.758345 1.760480 0.000000 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3.284397 1.764599 1.760659 0.000000 C13H19N3O4 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 0 262.15679999999986 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0.4312384 0.2952386 0.2021578 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= 573 573 573 573 573 MxSgAt= 39 MxSgA2= 39. 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= 554 RedAO= T EigKep= 1.78D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.08D-07 NBFU= 550 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= 573 573 573 573 573 MxSgAt= 39 MxSgA2= 39. 1 6.81357670e-01 -7.10839946e-01 6.77345240e-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 8 8 8 8 7 7 7 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 0.005326201 0.007799382 -0.025976578 0.009401337 0.013289244 0.019996543 0.026004026 -0.005379872 -0.016213876 -0.019271378 -0.023726965 0.009187509 0.000624480 -0.002465525 -0.004575430 -0.006445661 -0.010616513 0.003940596 -0.003687457 0.017292930 0.004285615 0.004130160 0.004998141 -0.001075002 0.001087138 -0.002031244 -0.002914973 -0.000133172 0.002506635 0.004301982 -0.000795174 0.001367922 0.000608653 -0.003540180 -0.005349008 0.002166040 -0.002771938 0.002572553 -0.000085406 -0.000628600 0.003804722 0.001987804 0.003945831 0.000844145 0.000419640 0.000562131 -0.003829836 0.001927270 -0.002093331 -0.000566327 0.000699001 -0.004421481 -0.003063458 0.001054897 -0.002859818 0.003870332 -0.000022103 -0.003863038 -0.000813410 0.001465769 -0.002756782 0.001470361 0.000282246 -0.000662150 -0.000897084 0.000345546 -0.000715548 0.000310484 -0.001246996 -0.001663726 0.000902824 -0.000765339 0.000844262 0.000746951 -0.000099672 -0.000103830 -0.003028996 -0.000135654 0.000168378 -0.000528597 0.001668260 0.001535301 -0.000821925 -0.001503607 -0.000300007 0.002223952 -0.000075368 0.000050319 0.000058542 0.002315890 -0.001720127 -0.000621187 -0.001302788 0.001307799 -0.000453934 -0.000917474 0.001232170 -0.001641094 -0.000699342 0.002756308 0.000413085 -0.001021361 -0.001130641 0.000108630 0.000216449 0.001505567 0.000302710 0.001322612 -0.000487525 -0.001744342 0.000025522 0.000407462 0.001255840 0.001611694 -0.000837305 0.001439933 -0.001198570 0.026004026 0.006065299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.113024695089 -972.113024957605 -0.000000262516 -972.113024959126 -0.000000001521 -972.113024960086 -0.000000000960 -972.113024960498 -0.000000000412 -972.113024960605 -0.000000000107 -972.113024960742 -0.000000000137 -972.113024960699 0.000000000044 -972.113024961 8 9.682454896513e+02 -5.645692996782e+03 2.016231447995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907590 LenY= 1414577540 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) PT152736.600S 2024-09-20T17:51:39.000 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 O O O O N N N 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 0.119459 0.104757 -0.058877 0.011406 -0.014994 -0.339031 -0.223203 -0.523042 -0.071275 -0.129901 0.255862 -0.196244 -0.331639 0.330587 -0.538445 -0.615099 0.568406 -0.501475 -0.687431 -0.310432 0.182720 0.152682 0.157536 0.156778 0.150512 0.309327 0.139463 0.148535 0.142156 0.150010 0.149071 0.145831 0.153922 0.168720 0.156961 0.204028 0.148730 0.164804 0.168825 -0.00000 -19.18397 -19.18368 -19.16691 -19.16471 -14.57276 -14.56268 -14.35008 -10.27658 -10.25488 -10.25226 -10.23619 -10.22553 -10.21285 -10.21202 -10.19761 -10.19238 -10.18211 -10.17827 -10.17098 -10.16759 -1.26122 -1.24203 -1.08689 -1.06687 -0.97749 -0.90926 -0.85514 -0.83463 -0.80673 -0.76898 -0.76306 -0.73943 -0.72265 -0.69059 -0.67707 -0.64440 -0.62012 -0.61277 -0.58856 -0.57951 -0.55713 -0.54994 -0.54745 -0.54171 -0.53304 -0.52605 -0.51570 -0.49096 -0.48751 -0.47350 -0.46765 -0.45099 -0.43012 -0.42930 -0.42424 -0.42159 -0.41880 -0.40982 -0.40029 -0.39889 -0.38491 -0.37955 -0.37381 -0.35785 -0.35068 -0.34590 -0.33824 -0.33675 -0.33291 -0.32908 -0.32453 -0.31576 -0.30700 -0.28781 -0.23805 -0.10920 -0.10395 -0.03580 -0.02445 -0.01108 -0.00000 0.01246 0.01586 0.02020 0.02349 0.02990 0.03657 0.03981 0.04592 0.04832 0.05149 0.05650 0.05974 0.06281 0.06734 0.07427 0.07904 0.08188 0.08700 0.08870 0.09441 0.09862 0.10234 0.10494 0.10808 0.11035 0.11594 0.11750 0.12021 0.12608 0.12946 0.13277 0.13770 0.14278 0.14471 0.15020 0.15227 0.15752 0.16191 0.16332 0.16983 0.17188 0.17461 0.17579 0.17974 0.18355 0.18818 0.19102 0.19274 0.19528 0.19817 0.20046 0.20294 0.20740 0.20866 0.21443 0.21714 0.22000 0.22245 0.22683 0.22867 0.23196 0.23476 0.23612 0.23982 0.24150 0.24192 0.24870 0.25015 0.25275 0.25606 0.26242 0.26344 0.26766 0.27166 0.27620 0.27964 0.28184 0.28588 0.28768 0.28912 0.30023 0.30229 0.31009 0.31392 0.31650 0.32354 0.32591 0.32878 0.34192 0.34494 0.34750 0.35457 0.35595 0.36132 0.36665 0.37158 0.37442 0.38427 0.38764 0.39219 0.39471 0.40008 0.40208 0.40900 0.41626 0.42643 0.42774 0.42923 0.44160 0.44388 0.45042 0.45573 0.46168 0.46624 0.47550 0.48756 0.49586 0.49989 0.51209 0.51408 0.51897 0.52991 0.53722 0.54774 0.55421 0.56188 0.57012 0.57539 0.57927 0.58446 0.59517 0.60181 0.60403 0.61686 0.62680 0.62918 0.63679 0.64155 0.64603 0.65107 0.65761 0.66213 0.66444 0.67346 0.67490 0.67610 0.67811 0.69190 0.69240 0.70000 0.70240 0.71685 0.71854 0.72388 0.72929 0.73899 0.74147 0.74707 0.75245 0.76312 0.76875 0.77266 0.78180 0.79432 0.80182 0.81593 0.81848 0.83112 0.83543 0.85725 0.87301 0.87650 0.88151 0.88513 0.89827 0.91548 0.92191 0.94377 0.94601 0.95431 0.95738 0.96969 0.97512 0.98012 0.99913 1.00375 1.01529 1.02810 1.03558 1.04733 1.05226 1.05607 1.07244 1.08665 1.09560 1.10013 1.11351 1.12542 1.13473 1.14544 1.16107 1.17747 1.18601 1.19386 1.19941 1.21332 1.21858 1.22629 1.23128 1.24545 1.25669 1.26775 1.28603 1.30200 1.31151 1.32689 1.32901 1.34207 1.34992 1.35884 1.36842 1.40522 1.40805 1.42722 1.43079 1.44459 1.45304 1.46706 1.47642 1.47916 1.48911 1.50931 1.52004 1.52581 1.53344 1.53747 1.54322 1.55015 1.55579 1.56280 1.57095 1.57436 1.57601 1.58629 1.58934 1.59503 1.60685 1.61391 1.61900 1.62524 1.64091 1.65642 1.66832 1.66988 1.67566 1.68580 1.69655 1.70051 1.70247 1.71365 1.71682 1.71977 1.72423 1.73491 1.74302 1.75596 1.76111 1.76942 1.77605 1.78492 1.79288 1.80605 1.82085 1.82578 1.84562 1.85305 1.86527 1.87795 1.88335 1.89294 1.91096 1.91904 1.92313 1.94386 1.95821 1.97426 1.98661 2.01066 2.01881 2.02522 2.04010 2.06308 2.07476 2.09870 2.11339 2.11863 2.13181 2.14781 2.15769 2.16308 2.18461 2.19712 2.20136 2.22731 2.22980 2.23508 2.25044 2.26800 2.27618 2.28038 2.28723 2.30656 2.31632 2.33631 2.34873 2.35503 2.36950 2.38211 2.40515 2.41226 2.42028 2.43928 2.44763 2.45875 2.46322 2.48433 2.48847 2.50062 2.51791 2.51874 2.53190 2.54123 2.54796 2.55913 2.57354 2.58111 2.59042 2.60120 2.60943 2.61385 2.61702 2.63254 2.63650 2.63885 2.64687 2.66615 2.67303 2.67857 2.70579 2.71463 2.71927 2.73437 2.76174 2.77020 2.77621 2.78884 2.79455 2.79913 2.80464 2.81590 2.82542 2.83610 2.84191 2.85085 2.86568 2.88518 2.88837 2.90037 2.90804 2.91516 2.92267 2.93417 2.93703 2.95394 2.96055 2.99844 3.01192 3.03197 3.03940 3.06285 3.09654 3.12466 3.13714 3.15836 3.16151 3.17996 3.18513 3.22393 3.26526 3.27226 3.30668 3.33812 3.34228 3.35367 3.35488 3.37172 3.38209 3.40394 3.44026 3.49238 3.56098 3.56598 3.58428 3.62831 3.67360 3.71259 3.75090 3.75739 3.77375 3.78546 3.79395 3.80282 3.80928 3.81368 3.81642 3.83555 3.83958 3.84436 3.86641 3.87262 3.93020 3.99849 4.04357 4.06228 4.12800 4.16111 4.23836 4.25910 4.34997 4.37151 4.52018 4.53912 4.68137 4.73918 4.81713 4.85123 5.00969 5.04631 5.06388 5.07939 5.08839 5.09897 5.13808 5.20812 5.23942 5.69512 5.75100 6.23960 6.24601 23.54433 23.81084 23.84950 23.88390 23.89556 23.90704 23.92582 23.94654 23.97777 23.99209 23.99856 24.04501 24.13868 35.39157 35.41468 35.68212 49.89727 49.89809 49.97348 50.00134 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 O O O O N N N 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 0.115491 0.093893 -0.056384 0.008385 -0.013088 -0.311424 -0.240626 -0.522721 -0.046238 -0.116263 0.277747 -0.251285 -0.404808 0.166088 -0.550377 -0.634980 0.657819 -0.375659 -0.635511 -0.301036 0.187646 0.150392 0.156766 0.157977 0.148691 0.315268 0.140177 0.149288 0.143120 0.150622 0.148382 0.146226 0.156888 0.161408 0.160137 0.192243 0.151191 0.157630 0.166925 -0.00000 7.09269781e-01 -8.19062388e-01 6.28423434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8028 -2.0818 1.5973 3.1836 -99.6826 -144.2297 -124.1074 -6.8828 0.2242 -0.4561 22.9907 -21.5565 -1.4342 -6.8828 0.2242 -0.4561 24.5306 -51.0076 1.2200 10.3007 -12.9661 -0.5397 -1.6206 8.1173 5.9180 -1.5631 -4201.3833 -2805.8695 -658.9575 -17.6288 42.5257 -76.1258 16.5684 4.2536 -20.5548 -1123.8916 -847.9778 -533.4140 -3.4725 -4.8359 -1.0266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.113025 4.321E-9 1.468E-6 15.4761848,-15.0149584,-0.4612264,-7.4421473,-3.6572572,-0.2483375 C01 [X(C13H19N3O4)] -0.5295174 0.7823428 0.8224317 0.000000042 -0.000001340 -0.000003831 0.000000120 0.000001195 -0.000000260 -0.000000745 -0.000002299 0.000002471 0.000000575 -0.000002472 0.000001946 -0.000004689 -0.000001370 -0.000001280 -0.000001984 -0.000002946 -0.000001014 0.000001133 0.000001889 0.000001730 0.000003540 0.000000965 0.000002798 -0.000000728 -0.000001407 0.000000856 -0.000001388 0.000001174 -0.000001194 0.000001577 -0.000000961 0.000000479 0.000002516 0.000004367 -0.000002141 -0.000001267 -0.000002333 0.000000627 -0.000001992 -0.000003422 0.000001007 0.000000328 -0.000000392 0.000000074 0.000000606 0.000000779 0.000000732 0.000001498 0.000003829 -0.000000410 0.000000753 -0.000000510 0.000001361 -0.000001733 0.000001094 -0.000001847 -0.000001089 0.000000520 -0.000000573 -0.000000276 -0.000000493 -0.000001187 0.000000218 -0.000001010 0.000001455 0.000000129 -0.000001620 0.000000131 0.000000397 0.000001176 0.000000183 0.000000139 0.000001022 -0.000000702 0.000000713 -0.000000522 0.000001494 0.000000032 0.000000090 0.000000211 0.000000018 -0.000001163 0.000000163 -0.000000043 -0.000000609 -0.000000792 -0.000000387 0.000001996 0.000001196 0.000000206 0.000000780 0.000001229 0.000000328 0.000000718 0.000001465 0.000000094 0.000000307 0.000001154 0.000000728 0.000000192 -0.000002044 -0.000000131 -0.000000295 -0.000002281 0.000000364 0.000001283 -0.000002364 0.000000122 0.000000534 0.000000089 -0.000000003 0.000000812 -0.000000337 0.000000280 0.000000446 -0.000000592 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3132,2.5651,-1.3103;.5679,2.8058,.8318;.192,-2.903,-1.1643;-1.6438,-3.5465,-.2177;1.0299,-.4146,-.8251;.1254,2.226,-.1515;-.8609,-2.6636,-.5513;2.2744,.2436,-.3707;3.4129,-.3349,-1.2258;2.468,.0772,1.151;-.2291,-.2263,-.3447;-.7282,1.0377,.073;-1.1806,-1.2834,-.2127;-1.9938,1.2778,.5929;4.779,.282,-.9191;2.6356,-1.3711,1.6167;-2.8873,.1869,.7171;-2.4605,-1.059,.3035;-2.4529,2.6566,.9939;-4.2784,.3766,1.2685;2.2315,1.3091,-.5969;3.4587,-1.4216,-1.0914;3.158,-.1622,-2.276;1.6102,.5312,1.6555;3.3329,.676,1.4515;1.1655,-1.3645,-1.1513;5.1206,.0341,.089;5.5312,-.0854,-1.6211;4.7485,1.3725,-1.004;2.6851,-1.4199,2.7071;1.7967,-1.9951,1.296;3.5511,-1.8226,1.2258;-3.1193,-1.9128,.3819;-1.7944,3.4521,.6542;-3.4529,2.8507,.6012;-2.5134,2.7253,2.0847;-4.7845,-.5835,1.3768;-4.2601,.8597,2.2498;-4.8913,1.0034,.6124; Gaussian 16 GINC-BELVIS15 ALCAMI Optimization pendimethalin CONF20 gas EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3132,2.5651,-1.3103;.5679,2.8058,.8318;.192,-2.903,-1.1643;-1.6438,-3.5465,-.2177;1.0299,-.4146,-.8251;.1254,2.226,-.1515;-.8609,-2.6636,-.5513;2.2744,.2436,-.3707;3.4129,-.3349,-1.2258;2.468,.0772,1.151;-.2291,-.2263,-.3447;-.7282,1.0377,.073;-1.1806,-1.2834,-.2127;-1.9938,1.2778,.5929;4.779,.282,-.9191;2.6356,-1.3711,1.6167;-2.8873,.1869,.7171;-2.4605,-1.059,.3035;-2.4529,2.6566,.9939;-4.2784,.3766,1.2685;2.2315,1.3091,-.5969;3.4587,-1.4216,-1.0914;3.158,-.1622,-2.276;1.6102,.5312,1.6555;3.3329,.676,1.4515;1.1655,-1.3644,-1.1513;5.1206,.0341,.089;5.5312,-.0854,-1.6211;4.7485,1.3725,-1.004;2.6851,-1.4199,2.7071;1.7967,-1.9951,1.296;3.5511,-1.8226,1.2258;-3.1193,-1.9128,.3819;-1.7944,3.4521,.6542;-3.4529,2.8507,.6012;-2.5134,2.7253,2.0847;-4.7845,-.5835,1.3768;-4.2601,.8597,2.2498;-4.8913,1.0034,.6124; Optimization pendimethalin CONF20 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2219 1.2242 1.2416 1.2263 1.4794 1.3606 1.0134 1.4803 1.4567 1.5368 1.543 1.0901 1.5301 1.0959 1.0944 1.5305 1.0938 1.094 1.4217 1.4284 1.3891 1.3982 1.4155 1.5076 1.0928 1.0925 1.0942 1.0926 1.0936 1.0931 1.3804 1.5083 1.0813 1.0872 1.0917 1.0947 1.0907 1.0939 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.4733 113.7853 111.5473 125.0834 117.0792 117.8238 122.4715 118.9237 118.6047 106.5494 111.1246 109.7564 114.5289 106.3637 108.3607 113.4618 109.6368 107.5753 109.7454 109.6759 106.4912 114.5742 108.1582 108.1189 109.7748 110.3559 105.4343 123.4801 123.1291 113.3908 117.8205 116.3243 125.6921 122.2435 116.0342 121.6714 118.3444 122.3482 119.2903 111.868 110.5056 111.1812 107.5368 107.8434 107.7287 110.539 111.5122 111.9479 107.5735 107.4868 107.5764 118.298 121.152 120.5447 122.5867 117.2359 120.1739 113.6821 110.235 109.8368 108.1975 107.3928 107.2588 110.7041 111.5989 111.667 107.9036 107.6725 107.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 179.2616 53.8741 -65.9658 31.7402 -93.6473 146.5128 37.3663 -142.72 -174.524 5.3897 67.7375 -107.8879 -113.5354 70.8392 -11.3554 171.1981 168.5742 -8.8722 177.8445 -59.0698 56.3451 -58.8659 64.2198 179.6347 60.7944 -176.1199 -60.705 62.9806 -59.8051 -173.5092 -57.8143 179.4 65.6959 -176.3528 60.8616 -52.8425 66.1231 -174.0918 -54.5153 -56.9028 62.8822 -177.5412 -173.5602 -53.7752 65.8014 -175.3526 -55.7328 64.85 -53.4443 66.1755 -173.2416 62.3436 -178.0366 -57.4537 6.1153 -178.7135 -173.806 1.3652 1.7334 179.0373 -178.345 -1.0411 174.6552 -3.8277 -0.5801 -179.0631 177.4437 -1.8742 -0.0186 -179.3365 -0.5959 -179.7652 177.9346 -1.2347 11.8121 133.4883 -108.5339 -166.657 -44.9808 72.997 0.8856 -179.8159 -179.9399 -0.6414 -174.6581 -54.4533 65.3842 6.1912 126.396 -113.7665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00200 0.00239 0.00246 0.00296 0.00390 0.00417 0.00500 0.00671 0.01011 0.01372 0.01488 0.01569 0.01711 0.01865 0.02024 0.02365 0.02635 0.03104 0.03459 0.03588 0.03874 0.03932 0.03970 0.04407 0.04576 0.04595 0.04629 0.04742 0.05428 0.05502 0.05715 0.05827 0.05877 0.05967 0.07285 0.07406 0.10709 0.10801 0.10919 0.11098 0.11946 0.12079 0.12131 0.12191 0.12389 0.13272 0.14402 0.14468 0.14499 0.14722 0.15067 0.15916 0.15969 0.16146 0.16560 0.17620 0.18083 0.18401 0.19076 0.19450 0.20157 0.21177 0.21687 0.22464 0.22629 0.23128 0.23160 0.23652 0.26370 0.27372 0.28252 0.29171 0.30259 0.30879 0.31226 0.31797 0.32535 0.32692 0.32757 0.32914 0.33100 0.33177 0.33220 0.33269 0.33454 0.33501 0.33588 0.33928 0.34135 0.34240 0.34305 0.34319 0.34730 0.34982 0.35219 0.36229 0.36401 0.39842 0.41676 0.45059 0.46432 0.48105 0.50314 0.52833 0.54366 0.58120 0.68651 0.72727 0.77482 0.97038 Angle between quadratic step and forces= 79.75 degrees. 1 2 0.00009677 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.30898 2.31348 2.34620 2.31743 2.79568 2.57122 1.91506 2.79728 2.75268 2.90411 2.91592 2.05991 2.89138 2.07103 2.06817 2.89230 2.06707 2.06738 2.68662 2.69932 2.62505 2.64220 2.67498 2.84886 2.06515 2.06454 2.06779 2.06468 2.06658 2.06559 2.60854 2.85027 2.04342 2.05451 2.06308 2.06860 2.06121 2.06720 2.06918 2.22483 1.98593 1.94687 2.18312 2.04342 2.05641 2.13753 2.07561 2.07004 1.85964 1.93949 1.91561 1.99891 1.85640 1.89125 1.98028 1.91352 1.87754 1.91542 1.91421 1.85862 1.99970 1.88772 1.88703 1.91593 1.92607 1.84018 2.15513 2.14901 1.97904 2.05636 2.03024 2.19374 2.13355 2.02518 2.12357 2.06550 2.13538 2.08201 1.95246 1.92869 1.94048 1.87687 1.88222 1.88022 1.92927 1.94626 1.95386 1.87751 1.87600 1.87756 2.06469 2.11450 2.10390 2.13954 2.04615 2.09743 1.98413 1.92396 1.91701 1.88840 1.87436 1.87202 1.93215 1.94777 1.94896 1.88327 1.87924 1.86922 3.12871 0.94028 -1.15132 0.55397 -1.63445 2.55713 0.65216 -2.49093 -3.04602 0.09407 1.18224 -1.88300 -1.98157 1.23638 -0.19819 2.98797 2.94217 -0.15485 3.10397 -1.03096 0.98341 -1.02740 1.12085 3.13522 1.06106 -3.07387 -1.05950 1.09922 -1.04380 -3.02831 -1.00905 3.13112 1.14661 -3.07794 1.06223 -0.92228 1.15407 -3.03848 -0.95147 -0.99314 1.09750 -3.09868 -3.02920 -0.93855 1.14845 -3.06048 -0.97272 1.13185 -0.93278 1.15498 -3.02364 1.08810 -3.10732 -1.00276 0.10673 -3.11914 -3.03349 0.02383 0.03025 3.12479 -3.11271 -0.01817 3.04831 -0.06681 -0.01013 -3.12524 3.09698 -0.03271 -0.00033 -3.13001 -0.01040 -3.13749 3.10554 -0.02155 0.20616 2.32981 -1.89427 -2.90871 -0.78506 1.27404 0.01546 -3.13838 -3.14054 -0.01119 -3.04836 -0.95039 1.14117 0.10806 2.20603 -1.98560 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00003 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00028 -0.00027 -0.00028 -0.00025 -0.00023 -0.00024 -0.00000 0.00001 0.00000 0.00001 -0.00020 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 0.00000 0.00000 -0.00000 0.00000 0.00002 -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 0.00001 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 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00003 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00028 -0.00027 -0.00028 -0.00025 -0.00023 -0.00024 -0.00000 0.00001 0.00000 0.00001 -0.00020 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 2.30899 2.31348 2.34620 2.31743 2.79570 2.57122 1.91506 2.79726 2.75268 2.90411 2.91591 2.05991 2.89138 2.07103 2.06817 2.89230 2.06707 2.06738 2.68663 2.69932 2.62505 2.64220 2.67497 2.84886 2.06515 2.06454 2.06779 2.06468 2.06658 2.06559 2.60854 2.85027 2.04342 2.05451 2.06308 2.06860 2.06121 2.06720 2.06918 2.22483 1.98592 1.94687 2.18312 2.04341 2.05642 2.13752 2.07561 2.07005 1.85963 1.93949 1.91560 1.99890 1.85640 1.89126 1.98028 1.91352 1.87755 1.91542 1.91420 1.85862 1.99969 1.88773 1.88703 1.91593 1.92607 1.84017 2.15513 2.14901 1.97905 2.05635 2.03026 2.19373 2.13355 2.02518 2.12356 2.06550 2.13539 2.08199 1.95247 1.92868 1.94048 1.87687 1.88222 1.88022 1.92927 1.94625 1.95386 1.87751 1.87600 1.87756 2.06469 2.11450 2.10390 2.13954 2.04615 2.09743 1.98413 1.92395 1.91701 1.88841 1.87435 1.87202 1.93215 1.94776 1.94896 1.88327 1.87924 1.86921 3.12865 0.94024 -1.15137 0.55393 -1.63448 2.55709 0.65217 -2.49094 -3.04604 0.09404 1.18220 -1.88303 -1.98160 1.23635 -0.19814 2.98802 2.94223 -0.15480 3.10395 -1.03099 0.98339 -1.02743 1.12082 3.13519 1.06105 -3.07389 -1.05951 1.09925 -1.04377 -3.02828 -1.00900 3.13116 1.14665 -3.07790 1.06226 -0.92225 1.15406 -3.03848 -0.95148 -0.99314 1.09750 -3.09868 -3.02920 -0.93856 1.14845 -3.06039 -0.97263 1.13194 -0.93267 1.15508 -3.02353 1.08820 -3.10722 -1.00266 0.10677 -3.11911 -3.03345 0.02386 0.03024 3.12479 -3.11273 -0.01818 3.04826 -0.06681 -0.01016 -3.12524 3.09698 -0.03272 -0.00033 -3.13003 -0.01038 -3.13748 3.10553 -0.02157 0.20588 2.32954 -1.89455 -2.90896 -0.78529 1.27380 0.01546 -3.13837 -3.14054 -0.01118 -3.04856 -0.95059 1.14096 0.10785 2.20582 -1.98581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000505 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.082038e-10 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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2219 1.2242 1.2416 1.2263 1.4794 1.3606 1.0134 1.4803 1.4567 1.5368 1.543 1.0901 1.5301 1.0959 1.0944 1.5305 1.0938 1.094 1.4217 1.4284 1.3891 1.3982 1.4155 1.5076 1.0928 1.0925 1.0942 1.0926 1.0936 1.0931 1.3804 1.5083 1.0813 1.0872 1.0917 1.0947 1.0907 1.0939 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.4733 113.7853 111.5473 125.0834 117.0792 117.8238 122.4715 118.9237 118.6047 106.5494 111.1246 109.7564 114.5289 106.3637 108.3607 113.4618 109.6368 107.5753 109.7454 109.6759 106.4912 114.5742 108.1582 108.1189 109.7748 110.3559 105.4343 123.4801 123.1291 113.3908 117.8205 116.3243 125.6921 122.2435 116.0342 121.6714 118.3444 122.3482 119.2903 111.868 110.5056 111.1812 107.5368 107.8434 107.7287 110.539 111.5122 111.9479 107.5735 107.4868 107.5764 118.298 121.152 120.5447 122.5867 117.2359 120.1739 113.6821 110.235 109.8368 108.1975 107.3928 107.2588 110.7041 111.5989 111.667 107.9036 107.6725 107.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 179.2616 53.8741 -65.9658 31.7402 -93.6473 146.5128 37.3663 -142.72 -174.524 5.3897 67.7375 -107.8879 -113.5354 70.8392 -11.3554 171.1981 168.5742 -8.8722 177.8445 -59.0698 56.3451 -58.8659 64.2198 179.6347 60.7944 -176.1199 -60.705 62.9806 -59.8051 -173.5092 -57.8143 179.4 65.6959 -176.3528 60.8616 -52.8425 66.1231 -174.0918 -54.5153 -56.9028 62.8822 -177.5412 -173.5602 -53.7752 65.8014 -175.3526 -55.7328 64.85 -53.4443 66.1755 -173.2416 62.3436 -178.0366 -57.4537 6.1153 -178.7135 -173.806 1.3652 1.7334 179.0373 -178.345 -1.0411 174.6552 -3.8277 -0.5801 -179.0631 177.4437 -1.8742 -0.0186 -179.3365 -0.5959 -179.7652 177.9346 -1.2347 11.8121 133.4883 -108.5339 -166.657 -44.9808 72.997 0.8856 -179.8159 -179.9399 -0.6414 -174.6581 -54.4533 65.3842 6.1912 126.396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1689.1486244487 39 39 39 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 -0.0455902738 0.000000 2.170539 0.000000 5.471378 6.059398 0.000000 6.509609 6.807716 2.163381 0.000000 3.102848 3.651014 2.647487 4.162472 0.000000 1.221862 1.224239 5.228502 6.037950 2.871372 0.000000 5.412325 5.819682 1.241556 1.226332 2.950864 5.004101 0.000000 3.180926 3.305051 3.855863 5.453562 1.479412 2.931935 4.279559 0.000000 4.245573 4.710799 4.119850 6.074597 2.417764 4.303437 4.913490 1.536790 0.000000 4.109840 3.340350 4.407097 5.649051 2.493001 3.435376 4.635871 1.543039 2.590679 0.000000 3.002996 3.348533 2.830922 3.611315 1.360632 2.485300 2.526345 2.547408 3.748623 3.098983 0.000000 2.308849 2.319828 4.231686 4.683821 2.450871 1.480254 3.755963 3.137427 4.551860 3.507214 1.421699 0.000000 4.271638 4.568373 2.326513 2.310022 2.452776 3.745092 1.456654 3.780801 4.798570 4.125992 1.428419 2.382027 0.000000 3.255991 2.992327 5.034325 4.904427 3.743999 2.438130 4.257621 4.496225 5.927930 4.654105 2.501060 1.389115 2.805348 0.000000 5.030817 5.212398 5.589782 7.510167 3.814499 5.101409 6.373400 2.564198 1.530051 3.109345 5.066546 5.646687 6.202202 7.010632 0.000000 5.427185 4.726359 4.006455 5.139130 3.074968 4.729374 4.312308 2.586085 3.123702 1.530540 3.655714 4.415954 4.232991 5.431028 3.709095 0.000000 4.473148 4.337049 4.750748 4.044616 4.252608 3.740198 3.720370 5.275473 6.613590 5.374029 2.892094 2.408424 2.437070 1.415537 7.839603 5.808584 0.000000 4.840566 4.938247 3.548341 2.669591 3.724451 4.205359 2.421695 4.956915 6.112233 5.128286 2.468314 2.729465 1.398191 2.400371 7.463497 5.271817 1.380378 0.000000 3.601247 3.028803 6.523996 6.371908 4.987076 2.853987 5.764277 5.480210 6.948624 5.558211 3.879164 2.538380 4.312572 1.507552 7.848522 6.519465 2.522798 3.779131 0.000000 5.702770 5.438515 6.054614 4.953853 5.760762 4.982971 4.922815 6.756038 8.116804 6.754044 4.400240 3.803916 3.813866 2.547091 9.318305 7.139935 1.508297 2.509305 2.933574 0.000000 2.401266 2.654984 4.714157 6.224027 2.113553 2.339767 5.034556 1.090058 2.119874 2.151476 2.911250 3.046650 4.302458 4.389704 2.765651 3.499577 5.402585 5.332246 5.127366 6.835713 0.000000 5.082900 5.470533 3.587710 5.595952 2.642783 5.029856 4.526931 2.166749 1.095941 2.873355 3.948000 4.993459 4.723879 6.312975 2.162212 2.830857 6.791956 6.092183 7.478486 8.286453 3.034366 0.000000 4.057513 5.017584 4.188670 6.224714 2.587985 4.406064 5.038072 2.138978 1.094429 3.503957 3.899540 4.696814 4.933316 6.070000 2.160199 4.109422 6.754709 6.247008 7.079542 8.255456 2.417117 1.754942 0.000000 3.822856 2.634135 4.664325 5.543003 2.717405 2.888241 4.602456 2.151620 3.507308 1.093845 2.820845 2.868552 3.817273 3.830780 4.090475 2.161452 4.607230 4.574556 4.632884 5.903252 2.462575 3.843912 4.281671 0.000000 4.507137 3.544769 5.432942 6.736721 3.417017 3.906379 5.722908 2.151230 2.862858 1.094009 4.089993 4.303875 5.194311 5.428875 2.804663 2.168943 6.282482 6.155573 6.132498 7.619321 2.410364 3.298773 3.824561 1.740777 0.000000 4.024014 4.656290 1.820750 3.677688 1.013405 3.869480 2.480708 2.103561 2.473091 3.012600 1.972598 3.294790 2.528232 4.472690 3.977745 3.134221 4.724759 3.918910 5.819259 6.206651 2.931120 2.294743 2.584581 3.416040 3.954206 0.000000 5.610211 5.381564 5.872669 7.659745 4.215518 5.460190 6.592794 2.890613 2.186534 2.857578 5.373537 5.934271 6.444541 7.239805 1.092828 3.237850 8.033948 7.662458 8.065604 9.478833 3.231559 2.504783 3.079519 3.876053 2.337577 4.374575 0.000000 5.860789 6.245825 6.054301 8.088833 4.582984 6.060070 6.974913 3.503985 2.169272 4.134497 5.901697 6.581131 6.961838 7.961491 1.092507 4.530004 8.741431 8.277605 8.837564 10.236704 3.725813 2.522099 2.463095 5.146878 3.853977 4.573366 1.762767 0.000000 4.603005 4.785608 6.250398 8.104102 4.129637 4.777839 6.925288 2.792171 2.179048 3.394481 5.269458 5.591607 6.544806 6.929456 1.094228 4.342808 7.916650 7.719511 7.582913 9.361608 2.550508 3.078650 2.550108 4.198749 2.918643 4.511135 1.767607 1.766058 0.000000 6.135549 5.084887 4.837615 5.640593 4.028191 5.293028 4.973712 3.522637 4.144158 2.170183 4.385265 4.962739 4.846433 5.799927 4.519956 1.092584 6.131398 5.690742 6.778794 7.333952 4.309242 3.876424 5.161031 2.463374 2.527646 4.147253 3.860051 5.349228 5.082051 0.000000 5.457884 4.977365 3.074477 4.066360 2.754058 4.765102 3.304865 2.831650 3.424574 2.183125 3.150311 4.131431 3.412815 5.057043 4.357330 1.093587 5.199656 4.470459 6.307814 6.521648 3.832740 2.964961 4.239313 2.558539 3.085267 2.604950 4.077104 5.109114 5.034283 1.763855 0.000000 6.013954 5.520638 4.261855 5.660624 3.541912 5.479398 4.830200 2.906594 2.871009 2.188136 4.393727 5.274751 4.974898 6.384271 3.246216 1.093064 6.763922 6.129696 7.494362 8.132588 3.856359 2.353446 3.895403 3.080961 2.518286 3.398820 2.683853 3.878620 4.076125 1.762455 1.764274 0.000000 5.890397 6.005257 3.786236 2.281554 4.573497 5.286097 2.556387 5.857405 6.909670 5.980797 3.424252 3.810313 2.123225 3.389873 8.300212 5.910763 2.138975 1.081333 4.658136 2.714982 6.322136 6.758874 7.037953 5.473866 7.033977 4.583770 8.471817 9.065428 8.638052 6.272220 5.000936 6.724187 0.000000 3.014581 2.455499 6.902198 7.054359 5.011628 2.416218 6.302930 5.282078 6.707542 5.459423 4.120474 2.702556 4.853204 2.184348 7.465556 6.619301 3.443838 4.573450 1.087201 4.000791 4.729186 7.375327 6.795219 4.596242 5.884845 5.934657 7.734262 8.447171 7.062807 6.929437 6.555916 7.531545 5.532846 0.000000 4.233031 4.027617 7.036123 6.698323 5.726400 3.709601 6.201152 6.367405 7.786160 6.561401 4.555760 3.315071 4.787097 2.145484 8.756365 7.478292 2.725590 4.044575 1.091736 2.692153 6.010309 8.299869 7.814028 5.667998 7.176283 6.493701 9.038788 9.709405 8.486696 7.768393 7.177916 8.443109 4.780210 1.765003 0.000000 4.420573 3.327258 7.039457 6.737501 5.557110 3.494801 6.222603 5.925553 7.446174 5.718352 4.453327 3.175225 4.808838 2.142659 8.256684 6.596424 2.907544 4.182871 1.094657 3.049227 5.631252 7.934212 7.714834 4.690704 6.227372 6.382258 8.336889 9.292430 8.006604 6.677975 6.440637 7.628927 4.977918 1.758345 1.760480 0.000000 6.566587 6.358617 6.049998 4.602802 6.219605 5.859725 4.841433 7.318920 8.604171 7.286040 4.882874 4.558684 4.000522 3.444810 9.873254 7.465627 2.151269 2.603628 4.010106 1.090746 7.530003 8.645527 8.752304 6.497063 8.214840 6.511816 10.007494 10.753991 10.018559 7.633089 6.731339 8.428542 2.351570 5.074374 3.764084 4.075220 0.000000 6.041294 5.395116 6.755396 5.687592 6.250021 5.183236 5.640503 7.067348 8.507723 6.862046 4.915238 4.152632 4.487791 2.838330 9.595929 7.275206 2.164790 3.272289 2.841098 1.093913 7.102553 8.714857 8.749570 5.909446 7.637067 6.778795 9.661680 10.571025 9.591918 7.324085 6.763481 8.322196 3.532387 3.917448 2.708022 2.561001 1.766346 0.000000 5.763895 5.753212 6.652550 5.651269 6.256000 5.219787 5.571860 7.272684 8.609836 7.436915 4.915698 4.198047 4.436136 2.910546 9.817408 7.956203 2.166434 3.202715 2.970593 1.094963 7.231172 8.860407 8.630894 6.601523 8.273361 6.738128 10.072294 10.714579 9.781336 8.225685 7.361204 8.923949 3.420143 3.948314 2.341310 3.284397 1.764599 1.760659 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3002,-2.4088,-1.5937;-.1864,-2.908,.5156;-.5387,2.9982,-.7914;1.3769,3.6923,-.0643;-1.1348,.4232,-.6391;.049,-2.1855,-.4443;.6137,2.7862,-.3811;-2.2401,-.3891,-.085;-3.5397,.1779,-.6775;-2.1952,-.4109,1.4573;.1955,.2947,-.384;.8428,-.9587,-.2074;1.0798,1.4107,-.2691;2.1896,-1.1422,.0791;-4.7916,-.5878,-.2444;-2.3856,.956,2.1189;3.0131,.0029,.1994;2.4389,1.2443,.0136;2.8028,-2.511,.2311;4.485,-.1231,.5038;-2.1601,-1.4148,-.4453;-3.6389,1.2345,-.404;-3.4473,.1465,-1.7676;-1.2373,-.8405,1.7644;-2.9559,-1.1136,1.8099;-1.3875,1.3877,-.8206;-4.9814,-.4849,.8269;-5.6715,-.2126,-.7722;-4.6992,-1.6551,-.4675;-2.2608,.8785,3.2016;-1.6555,1.6836,1.7536;-3.3817,1.3654,1.9316;3.0405,2.1391,.0954;2.155,-3.3189,-.0999;3.7368,-2.5708,-.3309;3.0442,-2.6951,1.2828;4.9338,.86,.6516;4.66,-.7122,1.4088;5.0256,-.6162,-.3108; 0.4312384 0.2952386 0.2021578 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= 554 RedAO= T EigKep= 1.78D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.08D-07 NBFU= 550 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= 573 573 573 573 573 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.113024960745 -972.113024961 1 9.682454903297e+02 -5.645692997450e+03 2.016231447985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907590 LenY= 1414577540 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.05% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 3.18D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 1.34D+02 3.00D+00. 117 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 1.06D+00 9.05D-02. 117 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 4.04D-03 5.63D-03. 117 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 1.12D-05 2.93D-04. 99 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 1.95D-08 1.12D-05. 35 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 2.05D-11 4.17D-07. 3 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 2.18D-14 1.87D-08. 1 vectors produced by pass 8 Test12= 3.56D-14 1.00D-09 XBig12= 2.94D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 723 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.659 1.386 220.981 13.802 -3.835 142.396 357.566 9.975 360.921 38.598 -12.536 248.720 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70760.500S 2024-09-20T20:21:11.000 -19.18397 -19.18368 -19.16691 -19.16471 -14.57276 -14.56268 -14.35008 -10.27658 -10.25488 -10.25226 -10.23619 -10.22553 -10.21285 -10.21202 -10.19761 -10.19238 -10.18211 -10.17827 -10.17098 -10.16759 -1.26122 -1.24203 -1.08689 -1.06687 -0.97749 -0.90926 -0.85514 -0.83463 -0.80673 -0.76898 -0.76306 -0.73943 -0.72265 -0.69059 -0.67707 -0.64440 -0.62012 -0.61277 -0.58856 -0.57951 -0.55713 -0.54994 -0.54745 -0.54171 -0.53304 -0.52605 -0.51570 -0.49096 -0.48751 -0.47350 -0.46765 -0.45099 -0.43012 -0.42930 -0.42424 -0.42159 -0.41880 -0.40982 -0.40029 -0.39889 -0.38491 -0.37955 -0.37381 -0.35785 -0.35068 -0.34590 -0.33824 -0.33675 -0.33291 -0.32908 -0.32453 -0.31576 -0.30700 -0.28781 -0.23805 -0.10920 -0.10395 -0.03580 -0.02445 -0.01108 -0.00000 0.01246 0.01586 0.02020 0.02349 0.02990 0.03657 0.03981 0.04592 0.04832 0.05149 0.05650 0.05974 0.06281 0.06734 0.07427 0.07904 0.08188 0.08700 0.08870 0.09441 0.09862 0.10234 0.10494 0.10808 0.11035 0.11594 0.11750 0.12021 0.12608 0.12946 0.13277 0.13770 0.14278 0.14471 0.15020 0.15227 0.15752 0.16191 0.16332 0.16983 0.17188 0.17461 0.17579 0.17974 0.18355 0.18818 0.19102 0.19274 0.19528 0.19817 0.20046 0.20294 0.20740 0.20866 0.21443 0.21714 0.22000 0.22245 0.22683 0.22867 0.23196 0.23476 0.23612 0.23982 0.24150 0.24192 0.24870 0.25015 0.25275 0.25606 0.26242 0.26344 0.26766 0.27166 0.27620 0.27964 0.28184 0.28588 0.28768 0.28912 0.30023 0.30229 0.31009 0.31392 0.31650 0.32354 0.32591 0.32878 0.34192 0.34494 0.34750 0.35457 0.35595 0.36132 0.36665 0.37158 0.37442 0.38427 0.38764 0.39219 0.39471 0.40008 0.40208 0.40900 0.41626 0.42643 0.42774 0.42923 0.44160 0.44388 0.45042 0.45573 0.46168 0.46624 0.47550 0.48756 0.49586 0.49989 0.51209 0.51408 0.51897 0.52991 0.53722 0.54774 0.55421 0.56188 0.57012 0.57539 0.57927 0.58446 0.59517 0.60181 0.60403 0.61686 0.62680 0.62918 0.63679 0.64155 0.64603 0.65107 0.65761 0.66213 0.66444 0.67346 0.67490 0.67610 0.67811 0.69190 0.69240 0.70000 0.70240 0.71685 0.71854 0.72388 0.72929 0.73899 0.74147 0.74707 0.75245 0.76312 0.76875 0.77266 0.78180 0.79432 0.80182 0.81593 0.81848 0.83112 0.83543 0.85725 0.87301 0.87650 0.88151 0.88513 0.89827 0.91548 0.92191 0.94377 0.94601 0.95431 0.95738 0.96969 0.97512 0.98012 0.99913 1.00375 1.01529 1.02810 1.03558 1.04733 1.05226 1.05607 1.07244 1.08665 1.09560 1.10013 1.11351 1.12542 1.13473 1.14544 1.16107 1.17747 1.18601 1.19386 1.19941 1.21332 1.21858 1.22629 1.23128 1.24545 1.25669 1.26775 1.28603 1.30200 1.31151 1.32689 1.32901 1.34207 1.34992 1.35884 1.36842 1.40522 1.40805 1.42722 1.43079 1.44459 1.45304 1.46706 1.47642 1.47916 1.48911 1.50931 1.52004 1.52581 1.53344 1.53747 1.54322 1.55015 1.55579 1.56280 1.57095 1.57436 1.57601 1.58629 1.58934 1.59503 1.60685 1.61391 1.61900 1.62524 1.64091 1.65642 1.66832 1.66988 1.67566 1.68580 1.69655 1.70051 1.70247 1.71365 1.71682 1.71977 1.72423 1.73491 1.74302 1.75596 1.76111 1.76942 1.77605 1.78492 1.79288 1.80605 1.82085 1.82578 1.84562 1.85305 1.86527 1.87795 1.88335 1.89294 1.91096 1.91904 1.92313 1.94386 1.95821 1.97426 1.98661 2.01066 2.01881 2.02522 2.04010 2.06308 2.07476 2.09870 2.11339 2.11863 2.13181 2.14781 2.15769 2.16308 2.18461 2.19712 2.20136 2.22731 2.22980 2.23508 2.25044 2.26800 2.27618 2.28038 2.28723 2.30656 2.31632 2.33631 2.34873 2.35503 2.36950 2.38211 2.40515 2.41226 2.42028 2.43928 2.44763 2.45875 2.46322 2.48433 2.48847 2.50062 2.51791 2.51874 2.53190 2.54123 2.54796 2.55913 2.57354 2.58111 2.59042 2.60120 2.60943 2.61385 2.61702 2.63254 2.63650 2.63885 2.64687 2.66615 2.67303 2.67857 2.70579 2.71463 2.71927 2.73437 2.76174 2.77020 2.77621 2.78884 2.79455 2.79913 2.80464 2.81590 2.82542 2.83610 2.84191 2.85085 2.86568 2.88518 2.88837 2.90037 2.90804 2.91516 2.92267 2.93417 2.93703 2.95394 2.96055 2.99844 3.01192 3.03197 3.03940 3.06285 3.09654 3.12466 3.13714 3.15836 3.16151 3.17996 3.18513 3.22393 3.26526 3.27226 3.30668 3.33812 3.34228 3.35367 3.35488 3.37172 3.38209 3.40394 3.44026 3.49238 3.56098 3.56598 3.58428 3.62831 3.67360 3.71259 3.75090 3.75739 3.77375 3.78546 3.79395 3.80282 3.80928 3.81368 3.81642 3.83555 3.83958 3.84436 3.86641 3.87262 3.93020 3.99849 4.04357 4.06228 4.12800 4.16111 4.23836 4.25910 4.34997 4.37151 4.52018 4.53912 4.68137 4.73918 4.81713 4.85123 5.00969 5.04631 5.06388 5.07939 5.08839 5.09897 5.13808 5.20812 5.23942 5.69512 5.75100 6.23960 6.24601 23.54433 23.81084 23.84950 23.88390 23.89556 23.90704 23.92582 23.94654 23.97777 23.99209 23.99856 24.04501 24.13868 35.39157 35.41468 35.68212 49.89727 49.89809 49.97348 50.00134 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 O O O O N N N 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 0.115491 0.093893 -0.056384 0.008386 -0.013088 -0.311424 -0.240626 -0.522721 -0.046238 -0.116263 0.277748 -0.251286 -0.404808 0.166088 -0.550377 -0.634980 0.657819 -0.375659 -0.635511 -0.301036 0.187646 0.150392 0.156766 0.157977 0.148691 0.315268 0.140177 0.149288 0.143120 0.150622 0.148382 0.146226 0.156888 0.161408 0.160137 0.192242 0.151191 0.157630 0.166925 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C 0.115491 0.093893 -0.056384 0.008386 0.302181 -0.311424 -0.240626 -0.335075 0.260920 0.190405 0.277748 -0.251286 -0.404808 0.166088 -0.117791 -0.189750 0.657819 -0.218771 -0.121724 0.174710 -0.00000 7.09271974e-01 -8.19060730e-01 6.28423548e-01 2.49659247e+02 1.38615985e+00 2.20980758e+02 1.38024906e+01 -3.83452660e+00 1.42395803e+02 -4.7638 -3.7128 0.0007 0.0007 0.0009 2.0118 31.4105 37.6641 54.9654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3996 37.6590 54.9609 73.3008 78.0658 83.4054 94.8823 100.0935 117.9662 138.8437 154.6400 183.1036 194.3485 224.1118 228.8930 237.5567 247.5299 260.8592 289.8529 311.4940 338.6550 350.5757 362.3596 373.7039 394.2292 418.9911 452.5912 503.2038 530.9795 565.4760 582.9769 619.7946 651.6764 667.6320 723.5657 731.3345 757.9290 762.0725 772.5828 788.4434 800.6970 811.8577 857.7583 907.6682 923.8355 927.7575 950.2333 997.2025 1027.7603 1031.0321 1038.5233 1042.4891 1057.4141 1066.9910 1079.5670 1098.0052 1133.8775 1156.1048 1181.1179 1206.6035 1245.3886 1278.4565 1290.8954 1310.9389 1322.6552 1347.4195 1354.0101 1367.7247 1386.8460 1399.9361 1418.3948 1420.5553 1423.8450 1425.0927 1427.8609 1445.0979 1470.7643 1476.5181 1492.2583 1493.2454 1495.9976 1498.1139 1503.3763 1505.5445 1507.5196 1512.6796 1520.3556 1523.0252 1576.8660 1591.2623 1613.2771 1660.1942 3020.7893 3020.9702 3025.9699 3029.8408 3036.9897 3040.8351 3054.4275 3066.1782 3068.8924 3088.0077 3092.1014 3093.0732 3094.1637 3096.7023 3099.1216 3110.8401 3149.8229 3211.8750 3511.9066 4.3385 5.0843 4.3619 5.8941 1.6619 2.6226 2.7030 4.6852 2.5852 2.0808 2.1075 7.3079 1.2357 3.1494 3.2375 1.2219 2.2655 3.5873 3.9064 1.9832 3.9033 3.6285 4.1752 4.2019 5.2751 4.4011 4.9983 2.9203 4.6266 6.1896 2.6038 3.6203 4.5636 5.6605 1.7780 4.5982 6.7963 2.8218 3.8874 2.4355 1.6768 4.4918 1.5810 3.6141 1.3528 2.9396 3.2795 2.3344 2.0709 1.4961 1.4674 1.4706 2.1815 1.5616 1.7259 4.0393 1.9307 2.1133 2.3544 4.3320 2.3174 3.7764 1.3153 1.2235 2.9121 1.3935 6.7616 1.3520 1.3900 5.6808 1.2253 1.2619 1.3449 1.4086 1.3092 2.5229 1.5642 1.7303 1.2149 1.0846 1.1528 1.0504 1.0700 1.1365 1.3468 1.0524 1.0988 1.6713 6.4825 9.2569 1.9824 6.6987 1.0393 1.0591 1.0366 1.0381 1.0447 1.0615 1.0996 1.1015 1.0992 1.0981 1.0951 1.1010 1.1004 1.0968 1.0943 1.0998 1.0979 1.0907 1.0760 0.0025 0.0042 0.0078 0.0187 0.0060 0.0107 0.0143 0.0277 0.0212 0.0236 0.0297 0.1444 0.0275 0.0932 0.0999 0.0406 0.0818 0.1438 0.1934 0.1134 0.2637 0.2628 0.3230 0.3457 0.4830 0.4552 0.6032 0.4357 0.7685 1.1661 0.5214 0.8194 1.1419 1.4866 0.5485 1.4490 2.3003 0.9655 1.3671 0.8920 0.6334 1.7443 0.6854 1.7543 0.6803 1.4907 1.7447 1.3677 1.2888 0.9370 0.9325 0.9416 1.4372 1.0475 1.1851 2.8692 1.4625 1.6642 1.9351 3.7159 2.1177 3.6366 1.2913 1.2388 3.0016 1.4906 7.3038 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] 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 0 262.15679999999986 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oldchk=opt-b3lyp-pople.chk #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 pendimethalin CONF20 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 574 A 554 A 554 872 574 75 75 1689.1486244487 39 39 39 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 -0.0455902738 0.000000 2.170539 0.000000 5.471378 6.059398 0.000000 6.509609 6.807716 2.163381 0.000000 3.102848 3.651014 2.647487 4.162472 0.000000 1.221862 1.224239 5.228502 6.037950 2.871372 0.000000 5.412325 5.819682 1.241556 1.226332 2.950864 5.004101 0.000000 3.180926 3.305051 3.855863 5.453562 1.479412 2.931935 4.279559 0.000000 4.245573 4.710799 4.119850 6.074597 2.417764 4.303437 4.913490 1.536790 0.000000 4.109840 3.340350 4.407097 5.649051 2.493001 3.435376 4.635871 1.543039 2.590679 0.000000 3.002996 3.348533 2.830922 3.611315 1.360632 2.485300 2.526345 2.547408 3.748623 3.098983 0.000000 2.308849 2.319828 4.231686 4.683821 2.450871 1.480254 3.755963 3.137427 4.551860 3.507214 1.421699 0.000000 4.271638 4.568373 2.326513 2.310022 2.452776 3.745092 1.456654 3.780801 4.798570 4.125992 1.428419 2.382027 0.000000 3.255991 2.992327 5.034325 4.904427 3.743999 2.438130 4.257621 4.496225 5.927930 4.654105 2.501060 1.389115 2.805348 0.000000 5.030817 5.212398 5.589782 7.510167 3.814499 5.101409 6.373400 2.564198 1.530051 3.109345 5.066546 5.646687 6.202202 7.010632 0.000000 5.427185 4.726359 4.006455 5.139130 3.074968 4.729374 4.312308 2.586085 3.123702 1.530540 3.655714 4.415954 4.232991 5.431028 3.709095 0.000000 4.473148 4.337049 4.750748 4.044616 4.252608 3.740198 3.720370 5.275473 6.613590 5.374029 2.892094 2.408424 2.437070 1.415537 7.839603 5.808584 0.000000 4.840566 4.938247 3.548341 2.669591 3.724451 4.205359 2.421695 4.956915 6.112233 5.128286 2.468314 2.729465 1.398191 2.400371 7.463497 5.271817 1.380378 0.000000 3.601247 3.028803 6.523996 6.371908 4.987076 2.853987 5.764277 5.480210 6.948624 5.558211 3.879164 2.538380 4.312572 1.507552 7.848522 6.519465 2.522798 3.779131 0.000000 5.702770 5.438515 6.054614 4.953853 5.760762 4.982971 4.922815 6.756038 8.116804 6.754044 4.400240 3.803916 3.813866 2.547091 9.318305 7.139935 1.508297 2.509305 2.933574 0.000000 2.401266 2.654984 4.714157 6.224027 2.113553 2.339767 5.034556 1.090058 2.119874 2.151476 2.911250 3.046650 4.302458 4.389704 2.765651 3.499577 5.402585 5.332246 5.127366 6.835713 0.000000 5.082900 5.470533 3.587710 5.595952 2.642783 5.029856 4.526931 2.166749 1.095941 2.873355 3.948000 4.993459 4.723879 6.312975 2.162212 2.830857 6.791956 6.092183 7.478486 8.286453 3.034366 0.000000 4.057513 5.017584 4.188670 6.224714 2.587985 4.406064 5.038072 2.138978 1.094429 3.503957 3.899540 4.696814 4.933316 6.070000 2.160199 4.109422 6.754709 6.247008 7.079542 8.255456 2.417117 1.754942 0.000000 3.822856 2.634135 4.664325 5.543003 2.717405 2.888241 4.602456 2.151620 3.507308 1.093845 2.820845 2.868552 3.817273 3.830780 4.090475 2.161452 4.607230 4.574556 4.632884 5.903252 2.462575 3.843912 4.281671 0.000000 4.507137 3.544769 5.432942 6.736721 3.417017 3.906379 5.722908 2.151230 2.862858 1.094009 4.089993 4.303875 5.194311 5.428875 2.804663 2.168943 6.282482 6.155573 6.132498 7.619321 2.410364 3.298773 3.824561 1.740777 0.000000 4.024014 4.656290 1.820750 3.677688 1.013405 3.869480 2.480708 2.103561 2.473091 3.012600 1.972598 3.294790 2.528232 4.472690 3.977745 3.134221 4.724759 3.918910 5.819259 6.206651 2.931120 2.294743 2.584581 3.416040 3.954206 0.000000 5.610211 5.381564 5.872669 7.659745 4.215518 5.460190 6.592794 2.890613 2.186534 2.857578 5.373537 5.934271 6.444541 7.239805 1.092828 3.237850 8.033948 7.662458 8.065604 9.478833 3.231559 2.504783 3.079519 3.876053 2.337577 4.374575 0.000000 5.860789 6.245825 6.054301 8.088833 4.582984 6.060070 6.974913 3.503985 2.169272 4.134497 5.901697 6.581131 6.961838 7.961491 1.092507 4.530004 8.741431 8.277605 8.837564 10.236704 3.725813 2.522099 2.463095 5.146878 3.853977 4.573366 1.762767 0.000000 4.603005 4.785608 6.250398 8.104102 4.129637 4.777839 6.925288 2.792171 2.179048 3.394481 5.269458 5.591607 6.544806 6.929456 1.094228 4.342808 7.916650 7.719511 7.582913 9.361608 2.550508 3.078650 2.550108 4.198749 2.918643 4.511135 1.767607 1.766058 0.000000 6.135549 5.084887 4.837615 5.640593 4.028191 5.293028 4.973712 3.522637 4.144158 2.170183 4.385265 4.962739 4.846433 5.799927 4.519956 1.092584 6.131398 5.690742 6.778794 7.333952 4.309242 3.876424 5.161031 2.463374 2.527646 4.147253 3.860051 5.349228 5.082051 0.000000 5.457884 4.977365 3.074477 4.066360 2.754058 4.765102 3.304865 2.831650 3.424574 2.183125 3.150311 4.131431 3.412815 5.057043 4.357330 1.093587 5.199656 4.470459 6.307814 6.521648 3.832740 2.964961 4.239313 2.558539 3.085267 2.604950 4.077104 5.109114 5.034283 1.763855 0.000000 6.013954 5.520638 4.261855 5.660624 3.541912 5.479398 4.830200 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2.692153 6.010309 8.299869 7.814028 5.667998 7.176283 6.493701 9.038788 9.709405 8.486696 7.768393 7.177916 8.443109 4.780210 1.765003 0.000000 4.420573 3.327258 7.039457 6.737501 5.557110 3.494801 6.222603 5.925553 7.446174 5.718352 4.453327 3.175225 4.808838 2.142659 8.256684 6.596424 2.907544 4.182871 1.094657 3.049227 5.631252 7.934212 7.714834 4.690704 6.227372 6.382258 8.336889 9.292430 8.006604 6.677975 6.440637 7.628927 4.977918 1.758345 1.760480 0.000000 6.566587 6.358617 6.049998 4.602802 6.219605 5.859725 4.841433 7.318920 8.604171 7.286040 4.882874 4.558684 4.000522 3.444810 9.873254 7.465627 2.151269 2.603628 4.010106 1.090746 7.530003 8.645527 8.752304 6.497063 8.214840 6.511816 10.007494 10.753991 10.018559 7.633089 6.731339 8.428542 2.351570 5.074374 3.764084 4.075220 0.000000 6.041294 5.395116 6.755396 5.687592 6.250021 5.183236 5.640503 7.067348 8.507723 6.862046 4.915238 4.152632 4.487791 2.838330 9.595929 7.275206 2.164790 3.272289 2.841098 1.093913 7.102553 8.714857 8.749570 5.909446 7.637067 6.778795 9.661680 10.571025 9.591918 7.324085 6.763481 8.322196 3.532387 3.917448 2.708022 2.561001 1.766346 0.000000 5.763895 5.753212 6.652550 5.651269 6.256000 5.219787 5.571860 7.272684 8.609836 7.436915 4.915698 4.198047 4.436136 2.910546 9.817408 7.956203 2.166434 3.202715 2.970593 1.094963 7.231172 8.860407 8.630894 6.601523 8.273361 6.738128 10.072294 10.714579 9.781336 8.225685 7.361204 8.923949 3.420143 3.948314 2.341310 3.284397 1.764599 1.760659 0.000000 C13H19N3O4 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 0 262.15679999999986 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0.4312384 0.2952386 0.2021578 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= 554 RedAO= T EigKep= 1.78D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.08D-07 NBFU= 550 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= 573 573 573 573 573 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.113024960678 -972.113024960642 0.000000000036 -972.113024960657 -0.000000000015 -972.113024961 3 9.682454899214e+02 -5.645692997659e+03 2.016231448602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907590 LenY= 1414577540 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. PT1160.100S 2024-09-20T20:23:38.000 -19.18397 -19.18368 -19.16691 -19.16471 -14.57276 -14.56268 -14.35008 -10.27658 -10.25488 -10.25226 -10.23619 -10.22553 -10.21285 -10.21202 -10.19761 -10.19238 -10.18211 -10.17827 -10.17098 -10.16759 -1.26122 -1.24203 -1.08689 -1.06687 -0.97749 -0.90926 -0.85514 -0.83463 -0.80673 -0.76898 -0.76306 -0.73943 -0.72265 -0.69059 -0.67707 -0.64440 -0.62012 -0.61277 -0.58856 -0.57951 -0.55713 -0.54994 -0.54745 -0.54171 -0.53304 -0.52605 -0.51570 -0.49096 -0.48751 -0.47350 -0.46765 -0.45099 -0.43012 -0.42930 -0.42424 -0.42159 -0.41880 -0.40982 -0.40029 -0.39889 -0.38491 -0.37955 -0.37381 -0.35785 -0.35068 -0.34590 -0.33824 -0.33675 -0.33291 -0.32908 -0.32453 -0.31576 -0.30700 -0.28781 -0.23805 -0.10920 -0.10395 -0.03580 -0.02445 -0.01108 -0.00000 0.01246 0.01586 0.02020 0.02349 0.02990 0.03657 0.03981 0.04592 0.04832 0.05149 0.05650 0.05974 0.06281 0.06734 0.07427 0.07904 0.08188 0.08700 0.08870 0.09441 0.09862 0.10234 0.10494 0.10808 0.11035 0.11594 0.11750 0.12021 0.12608 0.12946 0.13277 0.13770 0.14278 0.14471 0.15020 0.15227 0.15752 0.16191 0.16332 0.16983 0.17188 0.17461 0.17579 0.17974 0.18355 0.18818 0.19102 0.19274 0.19528 0.19817 0.20046 0.20294 0.20740 0.20866 0.21443 0.21714 0.22000 0.22245 0.22683 0.22867 0.23196 0.23476 0.23612 0.23982 0.24150 0.24192 0.24870 0.25015 0.25275 0.25606 0.26242 0.26344 0.26766 0.27166 0.27620 0.27964 0.28184 0.28588 0.28768 0.28912 0.30023 0.30229 0.31009 0.31392 0.31650 0.32354 0.32591 0.32878 0.34192 0.34494 0.34750 0.35457 0.35595 0.36132 0.36665 0.37158 0.37442 0.38427 0.38764 0.39219 0.39471 0.40008 0.40208 0.40900 0.41626 0.42643 0.42774 0.42923 0.44160 0.44388 0.45042 0.45573 0.46168 0.46624 0.47550 0.48756 0.49586 0.49989 0.51209 0.51408 0.51897 0.52991 0.53722 0.54774 0.55421 0.56188 0.57012 0.57539 0.57927 0.58446 0.59517 0.60181 0.60403 0.61686 0.62680 0.62918 0.63679 0.64155 0.64603 0.65107 0.65761 0.66213 0.66444 0.67346 0.67490 0.67610 0.67811 0.69190 0.69240 0.70000 0.70240 0.71685 0.71854 0.72388 0.72929 0.73899 0.74147 0.74707 0.75245 0.76312 0.76875 0.77266 0.78180 0.79432 0.80182 0.81593 0.81848 0.83112 0.83543 0.85725 0.87301 0.87650 0.88151 0.88513 0.89827 0.91548 0.92191 0.94377 0.94601 0.95431 0.95738 0.96969 0.97512 0.98012 0.99913 1.00375 1.01529 1.02810 1.03558 1.04733 1.05226 1.05607 1.07244 1.08665 1.09560 1.10013 1.11351 1.12542 1.13473 1.14544 1.16107 1.17747 1.18601 1.19386 1.19941 1.21332 1.21858 1.22629 1.23128 1.24545 1.25669 1.26775 1.28603 1.30200 1.31151 1.32689 1.32901 1.34207 1.34992 1.35884 1.36842 1.40522 1.40805 1.42722 1.43079 1.44459 1.45304 1.46706 1.47642 1.47916 1.48911 1.50931 1.52004 1.52581 1.53344 1.53747 1.54322 1.55015 1.55579 1.56280 1.57095 1.57436 1.57601 1.58629 1.58934 1.59503 1.60685 1.61391 1.61900 1.62524 1.64091 1.65642 1.66832 1.66988 1.67566 1.68580 1.69655 1.70051 1.70247 1.71365 1.71682 1.71977 1.72423 1.73491 1.74302 1.75596 1.76111 1.76942 1.77605 1.78492 1.79288 1.80605 1.82085 1.82578 1.84562 1.85305 1.86527 1.87795 1.88335 1.89294 1.91096 1.91904 1.92313 1.94386 1.95821 1.97426 1.98661 2.01066 2.01881 2.02522 2.04010 2.06308 2.07476 2.09870 2.11339 2.11863 2.13181 2.14781 2.15769 2.16308 2.18461 2.19712 2.20136 2.22731 2.22980 2.23508 2.25044 2.26800 2.27618 2.28038 2.28723 2.30656 2.31632 2.33631 2.34873 2.35503 2.36950 2.38211 2.40515 2.41226 2.42028 2.43928 2.44763 2.45875 2.46322 2.48433 2.48847 2.50062 2.51791 2.51874 2.53190 2.54123 2.54796 2.55913 2.57354 2.58111 2.59042 2.60120 2.60943 2.61385 2.61702 2.63254 2.63650 2.63885 2.64687 2.66615 2.67303 2.67857 2.70579 2.71463 2.71927 2.73437 2.76174 2.77020 2.77621 2.78884 2.79455 2.79913 2.80464 2.81590 2.82542 2.83610 2.84191 2.85085 2.86568 2.88518 2.88837 2.90037 2.90804 2.91516 2.92267 2.93417 2.93703 2.95394 2.96055 2.99844 3.01192 3.03197 3.03940 3.06285 3.09654 3.12466 3.13714 3.15836 3.16151 3.17996 3.18513 3.22393 3.26526 3.27226 3.30668 3.33812 3.34228 3.35367 3.35488 3.37172 3.38209 3.40394 3.44026 3.49238 3.56098 3.56598 3.58428 3.62831 3.67360 3.71259 3.75090 3.75739 3.77375 3.78546 3.79395 3.80282 3.80928 3.81368 3.81642 3.83555 3.83958 3.84436 3.86641 3.87262 3.93020 3.99849 4.04357 4.06228 4.12800 4.16111 4.23836 4.25910 4.34997 4.37151 4.52018 4.53912 4.68137 4.73918 4.81713 4.85123 5.00969 5.04631 5.06388 5.07939 5.08839 5.09897 5.13808 5.20812 5.23942 5.69512 5.75100 6.23960 6.24601 23.54433 23.81084 23.84950 23.88390 23.89556 23.90704 23.92582 23.94654 23.97777 23.99209 23.99856 24.04501 24.13868 35.39157 35.41468 35.68212 49.89727 49.89809 49.97348 50.00134 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 O O O O N N N 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 0.115491 0.093893 -0.056384 0.008385 -0.013088 -0.311424 -0.240626 -0.522721 -0.046238 -0.116263 0.277747 -0.251286 -0.404808 0.166088 -0.550377 -0.634980 0.657819 -0.375659 -0.635511 -0.301036 0.187646 0.150392 0.156766 0.157977 0.148691 0.315268 0.140177 0.149288 0.143120 0.150622 0.148382 0.146226 0.156888 0.161408 0.160137 0.192243 0.151191 0.157630 0.166925 -0.00000 1.8028 -2.0818 1.5973 3.1836 -99.6826 -144.2297 -124.1074 -6.8827 0.2242 -0.4561 22.9907 -21.5565 -1.4342 -6.8827 0.2242 -0.4561 24.5306 -51.0076 1.2200 10.3008 -12.9661 -0.5397 -1.6206 8.1173 5.9180 -1.5631 -4201.3833 -2805.8694 -658.9575 -17.6288 42.5257 -76.1257 16.5685 4.2536 -20.5548 -1123.8916 -847.9778 -533.4140 -3.4725 -4.8359 -1.0266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction pendimethalin CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.113025 RMSD=8.661e-10 Dipole=-0.5295179,0.7823424,0.8224318 Quadrupole=15.4761846,-15.0149573,-0.4612273,-7.442144,-3.6572566,-0.2483397 PG=C01 [X(C13H19N3O4)] 0 0.3131848266 2.5650535047 -1.3102588394 0 0.5678510239 2.8057978521 0.8318026093 0 0.1919839769 -2.9030334944 -1.1642607842 0 -1.6438110679 -3.5465324402 -0.2176977741 0 1.029870097 -0.4146456674 -0.8250564156 0 0.1254248207 2.2260112068 -0.1514913496 0 -0.8608509474 -2.6636116583 -0.5513359487 0 2.2744411742 0.2436138889 -0.3707479416 0 3.4128651025 -0.3349000023 -1.2257540461 0 2.4680184978 0.0771715832 1.1510250415 0 -0.229118445 -0.2262733586 -0.3446575381 0 -0.7282077107 1.0377146782 0.0730422523 0 -1.1806473 -1.2834246242 -0.2127288031 0 -1.9938006459 1.2777577442 0.5929403552 0 4.7790339302 0.2820126765 -0.9190656019 0 2.6355941012 -1.3711433244 1.6167032305 0 -2.8873391569 0.186924243 0.7171039789 0 -2.4605002626 -1.058953017 0.3035333425 0 -2.4529270496 2.6565740903 0.9939168637 0 -4.2783620042 0.376607401 1.2684982452 0 2.2314543006 1.309085884 -0.5969093019 0 3.4587424687 -1.4216020421 -1.0913646302 0 3.1579585115 -0.162225572 -2.2759828965 0 1.6101648219 0.5311890342 1.6554565188 0 3.3328746963 0.6760048802 1.4514887013 0 1.16549556 -1.3644503253 -1.1513478224 0 5.1205594727 0.0341003668 0.0889883687 0 5.5311614034 -0.0854051402 -1.6211202694 0 4.7484648722 1.372510963 -1.0040068551 0 2.6851033596 -1.4199174462 2.7070748262 0 1.7966801263 -1.9951012999 1.2960277999 0 3.5511002909 -1.82263832 1.2258209724 0 -3.1193031231 -1.9128416521 0.3818576861 0 -1.7943894733 3.4521229347 0.6541591007 0 -3.4529063299 2.8506679057 0.6011631905 0 -2.5134368385 2.7253479626 2.0847342984 0 -4.7844911594 -0.5835124725 1.3768010361 0 -4.2601334303 0.8597277335 2.2497766106 0 -4.8913167268 1.0033508789 0.6124314352 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3132,2.5651,-1.3103;.5679,2.8058,.8318;.192,-2.903,-1.1643;-1.6438,-3.5465,-.2177;1.0299,-.4146,-.8251;.1254,2.226,-.1515;-.8609,-2.6636,-.5513;2.2744,.2436,-.3707;3.4129,-.3349,-1.2258;2.468,.0772,1.151;-.2291,-.2263,-.3447;-.7282,1.0377,.073;-1.1806,-1.2834,-.2127;-1.9938,1.2778,.5929;4.779,.282,-.9191;2.6356,-1.3711,1.6167;-2.8873,.1869,.7171;-2.4605,-1.059,.3035;-2.4529,2.6566,.9939;-4.2784,.3766,1.2685;2.2315,1.3091,-.5969;3.4587,-1.4216,-1.0914;3.158,-.1622,-2.276;1.6102,.5312,1.6555;3.3329,.676,1.4515;1.1655,-1.3644,-1.1513;5.1206,.0341,.089;5.5312,-.0854,-1.6211;4.7485,1.3725,-1.004;2.6851,-1.4199,2.7071;1.7967,-1.9951,1.296;3.5511,-1.8226,1.2258;-3.1193,-1.9128,.3819;-1.7944,3.4521,.6542;-3.4529,2.8507,.6012;-2.5134,2.7253,2.0847;-4.7845,-.5835,1.3768;-4.2601,.8597,2.2498;-4.8913,1.0034,.6124; oldchk=opt-b3lyp-pople.chk #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 pendimethalin CONF20 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 574 A 554 A 554 872 574 75 75 1689.1486244487 39 39 39 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 -0.0455902738 0.000000 2.170539 0.000000 5.471378 6.059398 0.000000 6.509609 6.807716 2.163381 0.000000 3.102848 3.651014 2.647487 4.162472 0.000000 1.221862 1.224239 5.228502 6.037950 2.871372 0.000000 5.412325 5.819682 1.241556 1.226332 2.950864 5.004101 0.000000 3.180926 3.305051 3.855863 5.453562 1.479412 2.931935 4.279559 0.000000 4.245573 4.710799 4.119850 6.074597 2.417764 4.303437 4.913490 1.536790 0.000000 4.109840 3.340350 4.407097 5.649051 2.493001 3.435376 4.635871 1.543039 2.590679 0.000000 3.002996 3.348533 2.830922 3.611315 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0.000000 3.601247 3.028803 6.523996 6.371908 4.987076 2.853987 5.764277 5.480210 6.948624 5.558211 3.879164 2.538380 4.312572 1.507552 7.848522 6.519465 2.522798 3.779131 0.000000 5.702770 5.438515 6.054614 4.953853 5.760762 4.982971 4.922815 6.756038 8.116804 6.754044 4.400240 3.803916 3.813866 2.547091 9.318305 7.139935 1.508297 2.509305 2.933574 0.000000 2.401266 2.654984 4.714157 6.224027 2.113553 2.339767 5.034556 1.090058 2.119874 2.151476 2.911250 3.046650 4.302458 4.389704 2.765651 3.499577 5.402585 5.332246 5.127366 6.835713 0.000000 5.082900 5.470533 3.587710 5.595952 2.642783 5.029856 4.526931 2.166749 1.095941 2.873355 3.948000 4.993459 4.723879 6.312975 2.162212 2.830857 6.791956 6.092183 7.478486 8.286453 3.034366 0.000000 4.057513 5.017584 4.188670 6.224714 2.587985 4.406064 5.038072 2.138978 1.094429 3.503957 3.899540 4.696814 4.933316 6.070000 2.160199 4.109422 6.754709 6.247008 7.079542 8.255456 2.417117 1.754942 0.000000 3.822856 2.634135 4.664325 5.543003 2.717405 2.888241 4.602456 2.151620 3.507308 1.093845 2.820845 2.868552 3.817273 3.830780 4.090475 2.161452 4.607230 4.574556 4.632884 5.903252 2.462575 3.843912 4.281671 0.000000 4.507137 3.544769 5.432942 6.736721 3.417017 3.906379 5.722908 2.151230 2.862858 1.094009 4.089993 4.303875 5.194311 5.428875 2.804663 2.168943 6.282482 6.155573 6.132498 7.619321 2.410364 3.298773 3.824561 1.740777 0.000000 4.024014 4.656290 1.820750 3.677688 1.013405 3.869480 2.480708 2.103561 2.473091 3.012600 1.972598 3.294790 2.528232 4.472690 3.977745 3.134221 4.724759 3.918910 5.819259 6.206651 2.931120 2.294743 2.584581 3.416040 3.954206 0.000000 5.610211 5.381564 5.872669 7.659745 4.215518 5.460190 6.592794 2.890613 2.186534 2.857578 5.373537 5.934271 6.444541 7.239805 1.092828 3.237850 8.033948 7.662458 8.065604 9.478833 3.231559 2.504783 3.079519 3.876053 2.337577 4.374575 0.000000 5.860789 6.245825 6.054301 8.088833 4.582984 6.060070 6.974913 3.503985 2.169272 4.134497 5.901697 6.581131 6.961838 7.961491 1.092507 4.530004 8.741431 8.277605 8.837564 10.236704 3.725813 2.522099 2.463095 5.146878 3.853977 4.573366 1.762767 0.000000 4.603005 4.785608 6.250398 8.104102 4.129637 4.777839 6.925288 2.792171 2.179048 3.394481 5.269458 5.591607 6.544806 6.929456 1.094228 4.342808 7.916650 7.719511 7.582913 9.361608 2.550508 3.078650 2.550108 4.198749 2.918643 4.511135 1.767607 1.766058 0.000000 6.135549 5.084887 4.837615 5.640593 4.028191 5.293028 4.973712 3.522637 4.144158 2.170183 4.385265 4.962739 4.846433 5.799927 4.519956 1.092584 6.131398 5.690742 6.778794 7.333952 4.309242 3.876424 5.161031 2.463374 2.527646 4.147253 3.860051 5.349228 5.082051 0.000000 5.457884 4.977365 3.074477 4.066360 2.754058 4.765102 3.304865 2.831650 3.424574 2.183125 3.150311 4.131431 3.412815 5.057043 4.357330 1.093587 5.199656 4.470459 6.307814 6.521648 3.832740 2.964961 4.239313 2.558539 3.085267 2.604950 4.077104 5.109114 5.034283 1.763855 0.000000 6.013954 5.520638 4.261855 5.660624 3.541912 5.479398 4.830200 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2.692153 6.010309 8.299869 7.814028 5.667998 7.176283 6.493701 9.038788 9.709405 8.486696 7.768393 7.177916 8.443109 4.780210 1.765003 0.000000 4.420573 3.327258 7.039457 6.737501 5.557110 3.494801 6.222603 5.925553 7.446174 5.718352 4.453327 3.175225 4.808838 2.142659 8.256684 6.596424 2.907544 4.182871 1.094657 3.049227 5.631252 7.934212 7.714834 4.690704 6.227372 6.382258 8.336889 9.292430 8.006604 6.677975 6.440637 7.628927 4.977918 1.758345 1.760480 0.000000 6.566587 6.358617 6.049998 4.602802 6.219605 5.859725 4.841433 7.318920 8.604171 7.286040 4.882874 4.558684 4.000522 3.444810 9.873254 7.465627 2.151269 2.603628 4.010106 1.090746 7.530003 8.645527 8.752304 6.497063 8.214840 6.511816 10.007494 10.753991 10.018559 7.633089 6.731339 8.428542 2.351570 5.074374 3.764084 4.075220 0.000000 6.041294 5.395116 6.755396 5.687592 6.250021 5.183236 5.640503 7.067348 8.507723 6.862046 4.915238 4.152632 4.487791 2.838330 9.595929 7.275206 2.164790 3.272289 2.841098 1.093913 7.102553 8.714857 8.749570 5.909446 7.637067 6.778795 9.661680 10.571025 9.591918 7.324085 6.763481 8.322196 3.532387 3.917448 2.708022 2.561001 1.766346 0.000000 5.763895 5.753212 6.652550 5.651269 6.256000 5.219787 5.571860 7.272684 8.609836 7.436915 4.915698 4.198047 4.436136 2.910546 9.817408 7.956203 2.166434 3.202715 2.970593 1.094963 7.231172 8.860407 8.630894 6.601523 8.273361 6.738128 10.072294 10.714579 9.781336 8.225685 7.361204 8.923949 3.420143 3.948314 2.341310 3.284397 1.764599 1.760659 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3002,-2.4088,-1.5937;-.1864,-2.908,.5156;-.5387,2.9982,-.7914;1.3769,3.6923,-.0643;-1.1348,.4232,-.6391;.049,-2.1855,-.4443;.6137,2.7862,-.3811;-2.2401,-.3891,-.085;-3.5397,.1779,-.6775;-2.1952,-.4109,1.4573;.1955,.2947,-.384;.8428,-.9587,-.2074;1.0798,1.4107,-.2691;2.1896,-1.1422,.0791;-4.7916,-.5878,-.2444;-2.3856,.956,2.1189;3.0131,.0029,.1994;2.4389,1.2443,.0136;2.8028,-2.511,.2311;4.485,-.1231,.5038;-2.1601,-1.4148,-.4453;-3.6389,1.2345,-.404;-3.4473,.1465,-1.7676;-1.2373,-.8405,1.7644;-2.9559,-1.1136,1.8099;-1.3875,1.3877,-.8206;-4.9814,-.4849,.8269;-5.6715,-.2126,-.7722;-4.6992,-1.6551,-.4675;-2.2608,.8785,3.2016;-1.6555,1.6836,1.7536;-3.3817,1.3654,1.9316;3.0405,2.1391,.0954;2.155,-3.3189,-.0999;3.7368,-2.5708,-.3309;3.0442,-2.6951,1.2828;4.9338,.86,.6516;4.66,-.7122,1.4088;5.0256,-.6162,-.3108; 0.4312384 0.2952386 0.2021578 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= 554 RedAO= T EigKep= 1.78D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.08D-07 NBFU= 550 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= 573 573 573 573 573 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.113024960679 -972.113024960608 0.000000000071 -972.113024960649 -0.000000000041 -972.113024961 3 9.682454899214e+02 -5.645692997659e+03 2.016231448602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907590 LenY= 1414577540 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 2.7358 453.19 0.0170 0.000 75 76 -0.43871 75 77 0.54252 -972.012486368 2 Singlet-A 3.0726 403.52 0.0867 0.000 75 76 0.54552 75 77 0.43257 3 Singlet-A 3.7077 334.39 0.0080 0.000 67 77 0.15866 70 77 -0.16218 74 76 -0.28694 74 77 0.54324 75 77 -0.11875 4 Singlet-A 3.7700 328.87 0.0027 0.000 72 76 0.14888 73 76 0.53487 73 77 0.27848 74 76 0.26694 74 77 0.11548 5 Singlet-A 4.3106 287.63 0.0038 0.000 68 76 -0.20496 68 77 0.39296 69 77 -0.14446 70 77 0.11218 71 76 0.18825 71 77 -0.23557 72 76 -0.20759 72 77 0.26210 73 77 -0.11448 74 77 0.11058 6 Singlet-A 4.3579 284.51 0.0313 0.000 68 76 0.15127 69 76 -0.20213 69 77 -0.10544 71 76 0.44011 71 77 0.22690 72 76 -0.12250 73 76 0.19641 74 76 -0.24859 74 77 -0.14300 7 Singlet-A 4.4358 279.51 0.0747 0.000 68 76 0.14950 69 76 -0.10613 71 76 0.20385 71 77 0.18115 72 76 -0.15274 72 77 -0.12040 73 76 -0.17319 74 76 0.46862 74 77 0.26328 75 78 -0.12615 8 Singlet-A 4.6720 265.38 0.0053 0.000 67 76 -0.18968 67 77 0.32321 69 76 0.11271 69 77 -0.20650 70 76 0.18440 70 77 -0.27773 71 77 -0.12236 72 76 0.12468 72 77 -0.18198 74 76 0.17319 74 77 -0.24650 9 Singlet-A 4.8587 255.18 0.0064 0.000 68 77 0.12772 71 76 0.10117 72 76 0.28326 73 76 -0.26420 73 77 0.36633 75 78 -0.35838 75 79 0.18766 10 Singlet-A 4.9006 253.00 0.0140 0.000 72 76 -0.12435 72 77 -0.14476 73 76 -0.17946 73 77 0.44365 75 78 0.39475 75 79 -0.21219 PT27744.800S 2024-09-20T21:22:30.000 -19.18397 -19.18368 -19.16691 -19.16471 -14.57276 -14.56268 -14.35008 -10.27658 -10.25488 -10.25226 -10.23619 -10.22553 -10.21285 -10.21202 -10.19761 -10.19238 -10.18211 -10.17827 -10.17098 -10.16759 -1.26122 -1.24203 -1.08689 -1.06687 -0.97749 -0.90926 -0.85514 -0.83463 -0.80673 -0.76898 -0.76306 -0.73943 -0.72265 -0.69059 -0.67707 -0.64440 -0.62012 -0.61277 -0.58856 -0.57951 -0.55713 -0.54994 -0.54745 -0.54171 -0.53304 -0.52605 -0.51570 -0.49096 -0.48751 -0.47350 -0.46765 -0.45099 -0.43012 -0.42930 -0.42424 -0.42159 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0.38427 0.38764 0.39219 0.39471 0.40008 0.40208 0.40900 0.41626 0.42643 0.42774 0.42923 0.44160 0.44388 0.45042 0.45573 0.46168 0.46624 0.47550 0.48756 0.49586 0.49989 0.51209 0.51408 0.51897 0.52991 0.53722 0.54774 0.55421 0.56188 0.57012 0.57539 0.57927 0.58446 0.59517 0.60181 0.60403 0.61686 0.62680 0.62918 0.63679 0.64155 0.64603 0.65107 0.65761 0.66213 0.66444 0.67346 0.67490 0.67610 0.67811 0.69190 0.69240 0.70000 0.70240 0.71685 0.71854 0.72388 0.72929 0.73899 0.74147 0.74707 0.75245 0.76312 0.76875 0.77266 0.78180 0.79432 0.80182 0.81593 0.81848 0.83112 0.83543 0.85725 0.87301 0.87650 0.88151 0.88513 0.89827 0.91548 0.92191 0.94377 0.94601 0.95431 0.95738 0.96969 0.97512 0.98012 0.99913 1.00375 1.01529 1.02810 1.03558 1.04733 1.05226 1.05607 1.07244 1.08665 1.09560 1.10013 1.11351 1.12542 1.13473 1.14544 1.16107 1.17747 1.18601 1.19386 1.19941 1.21332 1.21858 1.22629 1.23128 1.24545 1.25669 1.26775 1.28603 1.30200 1.31151 1.32689 1.32901 1.34207 1.34992 1.35884 1.36842 1.40522 1.40805 1.42722 1.43079 1.44459 1.45304 1.46706 1.47642 1.47916 1.48911 1.50931 1.52004 1.52581 1.53344 1.53747 1.54322 1.55015 1.55579 1.56280 1.57095 1.57436 1.57601 1.58629 1.58934 1.59503 1.60685 1.61391 1.61900 1.62524 1.64091 1.65642 1.66832 1.66988 1.67566 1.68580 1.69655 1.70051 1.70247 1.71365 1.71682 1.71977 1.72423 1.73491 1.74302 1.75596 1.76111 1.76942 1.77605 1.78492 1.79288 1.80605 1.82085 1.82578 1.84562 1.85305 1.86527 1.87795 1.88335 1.89294 1.91096 1.91904 1.92313 1.94386 1.95821 1.97426 1.98661 2.01066 2.01881 2.02522 2.04010 2.06308 2.07476 2.09870 2.11339 2.11863 2.13181 2.14781 2.15769 2.16308 2.18461 2.19712 2.20136 2.22731 2.22980 2.23508 2.25044 2.26800 2.27618 2.28038 2.28723 2.30656 2.31632 2.33631 2.34873 2.35503 2.36950 2.38211 2.40515 2.41226 2.42028 2.43928 2.44763 2.45875 2.46322 2.48433 2.48847 2.50062 2.51791 2.51874 2.53190 2.54123 2.54796 2.55913 2.57354 2.58111 2.59042 2.60120 2.60943 2.61385 2.61702 2.63254 2.63650 2.63885 2.64687 2.66615 2.67303 2.67857 2.70579 2.71463 2.71927 2.73437 2.76174 2.77020 2.77621 2.78884 2.79455 2.79913 2.80464 2.81590 2.82542 2.83610 2.84191 2.85085 2.86568 2.88518 2.88837 2.90037 2.90804 2.91516 2.92267 2.93417 2.93703 2.95394 2.96055 2.99844 3.01192 3.03197 3.03940 3.06285 3.09654 3.12466 3.13714 3.15836 3.16151 3.17996 3.18513 3.22393 3.26526 3.27226 3.30668 3.33812 3.34228 3.35367 3.35488 3.37172 3.38209 3.40394 3.44026 3.49238 3.56098 3.56598 3.58428 3.62831 3.67360 3.71259 3.75090 3.75739 3.77375 3.78546 3.79395 3.80282 3.80928 3.81368 3.81642 3.83555 3.83958 3.84436 3.86641 3.87262 3.93020 3.99849 4.04357 4.06228 4.12800 4.16111 4.23836 4.25910 4.34997 4.37151 4.52018 4.53912 4.68137 4.73918 4.81713 4.85123 5.00969 5.04631 5.06388 5.07939 5.08839 5.09897 5.13808 5.20812 5.23942 5.69512 5.75100 6.23960 6.24601 23.54433 23.81084 23.84950 23.88390 23.89556 23.90704 23.92582 23.94654 23.97777 23.99209 23.99856 24.04501 24.13868 35.39157 35.41468 35.68212 49.89727 49.89809 49.97348 50.00134 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 O O O O N N N 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 0.115491 0.093893 -0.056384 0.008385 -0.013088 -0.311424 -0.240626 -0.522721 -0.046238 -0.116263 0.277747 -0.251286 -0.404808 0.166088 -0.550377 -0.634980 0.657819 -0.375659 -0.635511 -0.301036 0.187646 0.150392 0.156766 0.157977 0.148691 0.315268 0.140177 0.149288 0.143120 0.150622 0.148382 0.146226 0.156888 0.161408 0.160137 0.192243 0.151191 0.157630 0.166925 -0.00000 1.8028 -2.0818 1.5973 3.1836 -99.6826 -144.2297 -124.1074 -6.8827 0.2242 -0.4561 22.9907 -21.5565 -1.4342 -6.8827 0.2242 -0.4561 24.5306 -51.0076 1.2200 10.3008 -12.9661 -0.5397 -1.6206 8.1173 5.9180 -1.5631 -4201.3833 -2805.8694 -658.9575 -17.6288 42.5257 -76.1257 16.5685 4.2536 -20.5548 -1123.8916 -847.9778 -533.4140 -3.4725 -4.8359 -1.0266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum pendimethalin CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.113025 RMSD=8.489e-10 PG=C01 [X(C13H19N3O4)] 0 0.3131848266 2.5650535047 -1.3102588394 0 0.5678510239 2.8057978521 0.8318026093 0 0.1919839769 -2.9030334944 -1.1642607842 0 -1.6438110679 -3.5465324402 -0.2176977741 0 1.029870097 -0.4146456674 -0.8250564156 0 0.1254248207 2.2260112068 -0.1514913496 0 -0.8608509474 -2.6636116583 -0.5513359487 0 2.2744411742 0.2436138889 -0.3707479416 0 3.4128651025 -0.3349000023 -1.2257540461 0 2.4680184978 0.0771715832 1.1510250415 0 -0.229118445 -0.2262733586 -0.3446575381 0 -0.7282077107 1.0377146782 0.0730422523 0 -1.1806473 -1.2834246242 -0.2127288031 0 -1.9938006459 1.2777577442 0.5929403552 0 4.7790339302 0.2820126765 -0.9190656019 0 2.6355941012 -1.3711433244 1.6167032305 0 -2.8873391569 0.186924243 0.7171039789 0 -2.4605002626 -1.058953017 0.3035333425 0 -2.4529270496 2.6565740903 0.9939168637 0 -4.2783620042 0.376607401 1.2684982452 0 2.2314543006 1.309085884 -0.5969093019 0 3.4587424687 -1.4216020421 -1.0913646302 0 3.1579585115 -0.162225572 -2.2759828965 0 1.6101648219 0.5311890342 1.6554565188 0 3.3328746963 0.6760048802 1.4514887013 0 1.16549556 -1.3644503253 -1.1513478224 0 5.1205594727 0.0341003668 0.0889883687 0 5.5311614034 -0.0854051402 -1.6211202694 0 4.7484648722 1.372510963 -1.0040068551 0 2.6851033596 -1.4199174462 2.7070748262 0 1.7966801263 -1.9951012999 1.2960277999 0 3.5511002909 -1.82263832 1.2258209724 0 -3.1193031231 -1.9128416521 0.3818576861 0 -1.7943894733 3.4521229347 0.6541591007 0 -3.4529063299 2.8506679057 0.6011631905 0 -2.5134368385 2.7253479626 2.0847342984 0 -4.7844911594 -0.5835124725 1.3768010361 0 -4.2601334303 0.8597277335 2.2497766106 0 -4.8913167268 1.0033508789 0.6124314352 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3132,2.5651,-1.3103;.5679,2.8058,.8318;.192,-2.903,-1.1643;-1.6438,-3.5465,-.2177;1.0299,-.4146,-.8251;.1254,2.226,-.1515;-.8609,-2.6636,-.5513;2.2744,.2436,-.3707;3.4129,-.3349,-1.2258;2.468,.0772,1.151;-.2291,-.2263,-.3447;-.7282,1.0377,.073;-1.1806,-1.2834,-.2127;-1.9938,1.2778,.5929;4.779,.282,-.9191;2.6356,-1.3711,1.6167;-2.8873,.1869,.7171;-2.4605,-1.059,.3035;-2.4529,2.6566,.9939;-4.2784,.3766,1.2685;2.2315,1.3091,-.5969;3.4587,-1.4216,-1.0914;3.158,-.1622,-2.276;1.6102,.5312,1.6555;3.3329,.676,1.4515;1.1655,-1.3644,-1.1513;5.1206,.0341,.089;5.5312,-.0854,-1.6211;4.7485,1.3725,-1.004;2.6851,-1.4199,2.7071;1.7967,-1.9951,1.296;3.5511,-1.8226,1.2258;-3.1193,-1.9128,.3819;-1.7944,3.4521,.6542;-3.4529,2.8507,.6012;-2.5134,2.7253,2.0847;-4.7845,-.5835,1.3768;-4.2601,.8597,2.2498;-4.8913,1.0034,.6124; oldchk=opt-b3lyp-pople.chk #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 pendimethalin CONF20 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1071 A 951 A 951 1369 1071 75 75 1689.1486244487 39 39 39 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 -0.0455902738 0.000000 2.170539 0.000000 5.471378 6.059398 0.000000 6.509609 6.807716 2.163381 0.000000 3.102848 3.651014 2.647487 4.162472 0.000000 1.221862 1.224239 5.228502 6.037950 2.871372 0.000000 5.412325 5.819682 1.241556 1.226332 2.950864 5.004101 0.000000 3.180926 3.305051 3.855863 5.453562 1.479412 2.931935 4.279559 0.000000 4.245573 4.710799 4.119850 6.074597 2.417764 4.303437 4.913490 1.536790 0.000000 4.109840 3.340350 4.407097 5.649051 2.493001 3.435376 4.635871 1.543039 2.590679 0.000000 3.002996 3.348533 2.830922 3.611315 1.360632 2.485300 2.526345 2.547408 3.748623 3.098983 0.000000 2.308849 2.319828 4.231686 4.683821 2.450871 1.480254 3.755963 3.137427 4.551860 3.507214 1.421699 0.000000 4.271638 4.568373 2.326513 2.310022 2.452776 3.745092 1.456654 3.780801 4.798570 4.125992 1.428419 2.382027 0.000000 3.255991 2.992327 5.034325 4.904427 3.743999 2.438130 4.257621 4.496225 5.927930 4.654105 2.501060 1.389115 2.805348 0.000000 5.030817 5.212398 5.589782 7.510167 3.814499 5.101409 6.373400 2.564198 1.530051 3.109345 5.066546 5.646687 6.202202 7.010632 0.000000 5.427185 4.726359 4.006455 5.139130 3.074968 4.729374 4.312308 2.586085 3.123702 1.530540 3.655714 4.415954 4.232991 5.431028 3.709095 0.000000 4.473148 4.337049 4.750748 4.044616 4.252608 3.740198 3.720370 5.275473 6.613590 5.374029 2.892094 2.408424 2.437070 1.415537 7.839603 5.808584 0.000000 4.840566 4.938247 3.548341 2.669591 3.724451 4.205359 2.421695 4.956915 6.112233 5.128286 2.468314 2.729465 1.398191 2.400371 7.463497 5.271817 1.380378 0.000000 3.601247 3.028803 6.523996 6.371908 4.987076 2.853987 5.764277 5.480210 6.948624 5.558211 3.879164 2.538380 4.312572 1.507552 7.848522 6.519465 2.522798 3.779131 0.000000 5.702770 5.438515 6.054614 4.953853 5.760762 4.982971 4.922815 6.756038 8.116804 6.754044 4.400240 3.803916 3.813866 2.547091 9.318305 7.139935 1.508297 2.509305 2.933574 0.000000 2.401266 2.654984 4.714157 6.224027 2.113553 2.339767 5.034556 1.090058 2.119874 2.151476 2.911250 3.046650 4.302458 4.389704 2.765651 3.499577 5.402585 5.332246 5.127366 6.835713 0.000000 5.082900 5.470533 3.587710 5.595952 2.642783 5.029856 4.526931 2.166749 1.095941 2.873355 3.948000 4.993459 4.723879 6.312975 2.162212 2.830857 6.791956 6.092183 7.478486 8.286453 3.034366 0.000000 4.057513 5.017584 4.188670 6.224714 2.587985 4.406064 5.038072 2.138978 1.094429 3.503957 3.899540 4.696814 4.933316 6.070000 2.160199 4.109422 6.754709 6.247008 7.079542 8.255456 2.417117 1.754942 0.000000 3.822856 2.634135 4.664325 5.543003 2.717405 2.888241 4.602456 2.151620 3.507308 1.093845 2.820845 2.868552 3.817273 3.830780 4.090475 2.161452 4.607230 4.574556 4.632884 5.903252 2.462575 3.843912 4.281671 0.000000 4.507137 3.544769 5.432942 6.736721 3.417017 3.906379 5.722908 2.151230 2.862858 1.094009 4.089993 4.303875 5.194311 5.428875 2.804663 2.168943 6.282482 6.155573 6.132498 7.619321 2.410364 3.298773 3.824561 1.740777 0.000000 4.024014 4.656290 1.820750 3.677688 1.013405 3.869480 2.480708 2.103561 2.473091 3.012600 1.972598 3.294790 2.528232 4.472690 3.977745 3.134221 4.724759 3.918910 5.819259 6.206651 2.931120 2.294743 2.584581 3.416040 3.954206 0.000000 5.610211 5.381564 5.872669 7.659745 4.215518 5.460190 6.592794 2.890613 2.186534 2.857578 5.373537 5.934271 6.444541 7.239805 1.092828 3.237850 8.033948 7.662458 8.065604 9.478833 3.231559 2.504783 3.079519 3.876053 2.337577 4.374575 0.000000 5.860789 6.245825 6.054301 8.088833 4.582984 6.060070 6.974913 3.503985 2.169272 4.134497 5.901697 6.581131 6.961838 7.961491 1.092507 4.530004 8.741431 8.277605 8.837564 10.236704 3.725813 2.522099 2.463095 5.146878 3.853977 4.573366 1.762767 0.000000 4.603005 4.785608 6.250398 8.104102 4.129637 4.777839 6.925288 2.792171 2.179048 3.394481 5.269458 5.591607 6.544806 6.929456 1.094228 4.342808 7.916650 7.719511 7.582913 9.361608 2.550508 3.078650 2.550108 4.198749 2.918643 4.511135 1.767607 1.766058 0.000000 6.135549 5.084887 4.837615 5.640593 4.028191 5.293028 4.973712 3.522637 4.144158 2.170183 4.385265 4.962739 4.846433 5.799927 4.519956 1.092584 6.131398 5.690742 6.778794 7.333952 4.309242 3.876424 5.161031 2.463374 2.527646 4.147253 3.860051 5.349228 5.082051 0.000000 5.457884 4.977365 3.074477 4.066360 2.754058 4.765102 3.304865 2.831650 3.424574 2.183125 3.150311 4.131431 3.412815 5.057043 4.357330 1.093587 5.199656 4.470459 6.307814 6.521648 3.832740 2.964961 4.239313 2.558539 3.085267 2.604950 4.077104 5.109114 5.034283 1.763855 0.000000 6.013954 5.520638 4.261855 5.660624 3.541912 5.479398 4.830200 2.906594 2.871009 2.188136 4.393727 5.274751 4.974898 6.384271 3.246216 1.093064 6.763922 6.129696 7.494362 8.132588 3.856359 2.353446 3.895403 3.080961 2.518286 3.398820 2.683853 3.878620 4.076125 1.762455 1.764274 0.000000 5.890397 6.005257 3.786236 2.281554 4.573497 5.286097 2.556387 5.857405 6.909670 5.980797 3.424252 3.810313 2.123225 3.389873 8.300212 5.910763 2.138975 1.081333 4.658136 2.714982 6.322136 6.758874 7.037953 5.473866 7.033977 4.583770 8.471817 9.065428 8.638052 6.272220 5.000936 6.724187 0.000000 3.014581 2.455499 6.902198 7.054359 5.011628 2.416218 6.302930 5.282078 6.707542 5.459423 4.120474 2.702556 4.853204 2.184348 7.465556 6.619301 3.443838 4.573450 1.087201 4.000791 4.729186 7.375327 6.795219 4.596242 5.884845 5.934657 7.734262 8.447171 7.062807 6.929437 6.555916 7.531545 5.532846 0.000000 4.233031 4.027617 7.036123 6.698323 5.726400 3.709601 6.201152 6.367405 7.786160 6.561401 4.555760 3.315071 4.787097 2.145484 8.756365 7.478292 2.725590 4.044575 1.091736 2.692153 6.010309 8.299869 7.814028 5.667998 7.176283 6.493701 9.038788 9.709405 8.486696 7.768393 7.177916 8.443109 4.780210 1.765003 0.000000 4.420573 3.327258 7.039457 6.737501 5.557110 3.494801 6.222603 5.925553 7.446174 5.718352 4.453327 3.175225 4.808838 2.142659 8.256684 6.596424 2.907544 4.182871 1.094657 3.049227 5.631252 7.934212 7.714834 4.690704 6.227372 6.382258 8.336889 9.292430 8.006604 6.677975 6.440637 7.628927 4.977918 1.758345 1.760480 0.000000 6.566587 6.358617 6.049998 4.602802 6.219605 5.859725 4.841433 7.318920 8.604171 7.286040 4.882874 4.558684 4.000522 3.444810 9.873254 7.465627 2.151269 2.603628 4.010106 1.090746 7.530003 8.645527 8.752304 6.497063 8.214840 6.511816 10.007494 10.753991 10.018559 7.633089 6.731339 8.428542 2.351570 5.074374 3.764084 4.075220 0.000000 6.041294 5.395116 6.755396 5.687592 6.250021 5.183236 5.640503 7.067348 8.507723 6.862046 4.915238 4.152632 4.487791 2.838330 9.595929 7.275206 2.164790 3.272289 2.841098 1.093913 7.102553 8.714857 8.749570 5.909446 7.637067 6.778795 9.661680 10.571025 9.591918 7.324085 6.763481 8.322196 3.532387 3.917448 2.708022 2.561001 1.766346 0.000000 5.763895 5.753212 6.652550 5.651269 6.256000 5.219787 5.571860 7.272684 8.609836 7.436915 4.915698 4.198047 4.436136 2.910546 9.817408 7.956203 2.166434 3.202715 2.970593 1.094963 7.231172 8.860407 8.630894 6.601523 8.273361 6.738128 10.072294 10.714579 9.781336 8.225685 7.361204 8.923949 3.420143 3.948314 2.341310 3.284397 1.764599 1.760659 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3002,-2.4088,-1.5937;-.1864,-2.908,.5156;-.5387,2.9982,-.7914;1.3769,3.6923,-.0643;-1.1348,.4232,-.6391;.049,-2.1855,-.4443;.6137,2.7862,-.3811;-2.2401,-.3891,-.085;-3.5397,.1779,-.6775;-2.1952,-.4109,1.4573;.1955,.2947,-.384;.8428,-.9587,-.2074;1.0798,1.4107,-.2691;2.1896,-1.1422,.0791;-4.7916,-.5878,-.2444;-2.3856,.956,2.1189;3.0131,.0029,.1994;2.4389,1.2443,.0136;2.8028,-2.511,.2311;4.485,-.1231,.5038;-2.1601,-1.4148,-.4453;-3.6389,1.2345,-.404;-3.4473,.1465,-1.7676;-1.2373,-.8405,1.7644;-2.9559,-1.1136,1.8099;-1.3875,1.3877,-.8206;-4.9814,-.4849,.8269;-5.6715,-.2126,-.7722;-4.6992,-1.6551,-.4675;-2.2608,.8785,3.2016;-1.6555,1.6836,1.7536;-3.3817,1.3654,1.9316;3.0405,2.1391,.0954;2.155,-3.3189,-.0999;3.7368,-2.5708,-.3309;3.0442,-2.6951,1.2828;4.9338,.86,.6516;4.66,-.7122,1.4088;5.0256,-.6162,-.3108; 0.4312384 0.2952386 0.2021578 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= 951 RedAO= T EigKep= 1.16D-06 NBF= 951 NBsUse= 946 1.00D-06 EigRej= 5.56D-07 NBFU= 946 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= 1061 1061 1061 1061 1061 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.117908133941 -972.178386668005 -0.060478534064 -972.177808477725 0.000578190280 -972.178864676038 -0.001056198314 -972.178884742842 -0.000020066804 -972.178888258917 -0.000003516075 -972.178891069883 -0.000002810966 -972.178891220520 -0.000000150637 -972.178891271479 -0.000000050959 -972.178891272536 -0.000000001057 -972.178891272778 -0.000000000242 -972.178891272715 0.000000000064 -972.178891272886 -0.000000000172 -972.178891273 13 9.679118551297e+02 -5.645842281509e+03 2.016648500932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413265026 LenY= 1412116914 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. PT31603.100S 2024-09-20T22:28:51.000 -19.18242 -19.18212 -19.16556 -19.16329 -14.57000 -14.55996 -14.34740 -10.27310 -10.25181 -10.24893 -10.23359 -10.22314 -10.21011 -10.20891 -10.19491 -10.18974 -10.18049 -10.17636 -10.16937 -10.16585 -1.25494 -1.23579 -1.08142 -1.06130 -0.97357 -0.90562 -0.85114 -0.83171 -0.80423 -0.76608 -0.76183 -0.73632 -0.72008 -0.68816 -0.67435 -0.64274 -0.61767 -0.61061 -0.58647 -0.57679 -0.55437 -0.54724 -0.54443 -0.54025 -0.53019 -0.52349 -0.51356 -0.48955 -0.48543 -0.47074 -0.46605 -0.44938 -0.42854 -0.42769 -0.42237 -0.42049 -0.41675 -0.40802 -0.39783 -0.39623 -0.38408 -0.37829 -0.37271 -0.35687 -0.34982 -0.34484 -0.33706 -0.33515 -0.33169 -0.32820 -0.32285 -0.31434 -0.30575 -0.28624 -0.23644 -0.10692 -0.10106 -0.03435 -0.02269 -0.01161 -0.00087 0.01160 0.01509 0.01915 0.02249 0.02894 0.03593 0.03854 0.04495 0.04706 0.05009 0.05560 0.05898 0.06104 0.06598 0.07326 0.07813 0.08042 0.08554 0.08732 0.09231 0.09660 0.10063 0.10342 0.10648 0.10823 0.11489 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0.59501 0.59688 0.60025 0.60336 0.60916 0.61116 0.61585 0.61813 0.62153 0.62336 0.62863 0.63660 0.63915 0.64120 0.64475 0.65077 0.65627 0.65779 0.66533 0.67053 0.67381 0.67765 0.68559 0.68651 0.69368 0.69845 0.70087 0.70686 0.70816 0.71552 0.71692 0.72281 0.72670 0.73437 0.73576 0.74101 0.74570 0.75007 0.75581 0.76097 0.76895 0.77367 0.77894 0.78581 0.79205 0.79632 0.80718 0.81268 0.81959 0.82752 0.83131 0.83487 0.84707 0.84972 0.85802 0.85827 0.86077 0.86946 0.87441 0.88278 0.88688 0.89238 0.89899 0.90312 0.91232 0.91701 0.92172 0.93167 0.94329 0.94523 0.95410 0.96141 0.97287 0.97948 0.98577 0.98855 1.00055 1.00510 1.01273 1.01752 1.02339 1.03208 1.03584 1.03977 1.05016 1.05504 1.05736 1.06667 1.07312 1.07516 1.08149 1.08560 1.09078 1.09516 1.09687 1.10364 1.10638 1.10863 1.11353 1.11738 1.12422 1.12819 1.13063 1.13510 1.14703 1.15267 1.15961 1.16270 1.16414 1.17232 1.17485 1.18102 1.18364 1.19197 1.19347 1.20291 1.20414 1.20569 1.20704 1.21288 1.21630 1.21796 1.22497 1.22960 1.23590 1.24294 1.24428 1.25000 1.25466 1.26547 1.26994 1.27042 1.27746 1.27953 1.29521 1.30001 1.30950 1.31412 1.32029 1.32228 1.32552 1.33155 1.33611 1.34389 1.34781 1.35461 1.35896 1.36125 1.36986 1.37480 1.37819 1.38713 1.38769 1.39361 1.40266 1.40836 1.41458 1.41755 1.42179 1.43667 1.44052 1.44306 1.44618 1.44784 1.45447 1.46461 1.46879 1.47581 1.48310 1.48809 1.49092 1.49714 1.49887 1.50887 1.51234 1.51866 1.52607 1.52969 1.54205 1.54593 1.54788 1.55560 1.56273 1.57320 1.57397 1.57583 1.58801 1.59411 1.59821 1.60489 1.61057 1.62184 1.62829 1.63547 1.64176 1.64816 1.65846 1.66933 1.67333 1.67899 1.68598 1.69256 1.70095 1.70834 1.71856 1.73292 1.73659 1.75219 1.75232 1.76906 1.77289 1.78915 1.79807 1.81359 1.82100 1.82820 1.82990 1.84045 1.86797 1.87967 1.88267 1.89404 1.90404 1.90745 1.91317 1.92512 1.93205 1.94711 1.95430 1.96478 1.97847 1.99254 2.00426 2.02194 2.03180 2.04187 2.04943 2.05176 2.05690 2.07044 2.08621 2.09042 2.10332 2.11275 2.11750 2.12926 2.13444 2.13898 2.15248 2.16905 2.18176 2.18423 2.19612 2.20223 2.20676 2.23230 2.24069 2.25062 2.25738 2.28077 2.28811 2.30960 2.31789 2.32717 2.33668 2.34778 2.35304 2.36931 2.38231 2.39021 2.40203 2.40955 2.42250 2.44389 2.45283 2.46427 2.47956 2.50058 2.50790 2.53179 2.54050 2.54946 2.56146 2.59347 2.60879 2.62993 2.64179 2.64621 2.66285 2.66856 2.68398 2.70100 2.70608 2.71314 2.73140 2.74203 2.75333 2.76557 2.77832 2.79457 2.80471 2.82663 2.83086 2.84001 2.84312 2.85839 2.86268 2.87422 2.88141 2.88805 2.89751 2.90174 2.91280 2.91962 2.92101 2.92982 2.93872 2.94374 2.94995 2.96545 2.97324 2.98080 2.98845 2.99956 3.00428 3.01594 3.01844 3.03183 3.03908 3.04339 3.06315 3.06988 3.07365 3.08159 3.08963 3.10708 3.11373 3.12054 3.13976 3.15005 3.16347 3.17170 3.18227 3.19081 3.19858 3.20138 3.20713 3.21047 3.21970 3.22561 3.23654 3.23959 3.25031 3.25710 3.26940 3.27244 3.27733 3.28271 3.28936 3.29055 3.30080 3.31273 3.32048 3.32860 3.33530 3.35370 3.35885 3.36300 3.37760 3.37923 3.38825 3.39245 3.40164 3.41505 3.42529 3.43874 3.44595 3.44702 3.45201 3.46509 3.48210 3.48926 3.49763 3.50107 3.50813 3.51494 3.53383 3.53842 3.54906 3.55586 3.55646 3.57544 3.58279 3.59313 3.59582 3.60867 3.61933 3.62595 3.63398 3.64786 3.65249 3.66056 3.67345 3.67844 3.69393 3.70933 3.72078 3.72396 3.73552 3.74203 3.76226 3.77744 3.78641 3.79417 3.83514 3.83798 3.84730 3.85197 3.87595 3.88361 3.88652 3.89796 3.90096 3.91309 3.91547 3.92773 3.93986 3.95173 3.95241 3.96249 3.97521 3.98917 4.00371 4.02697 4.04312 4.05512 4.06315 4.06910 4.07342 4.08206 4.09972 4.13106 4.14275 4.14678 4.14933 4.16627 4.18605 4.20289 4.21174 4.22500 4.23401 4.25001 4.26374 4.27405 4.28166 4.28879 4.30267 4.31547 4.31744 4.32947 4.33184 4.34031 4.34278 4.34993 4.35276 4.35767 4.36240 4.37462 4.38455 4.38796 4.40390 4.40759 4.41236 4.42639 4.43564 4.44344 4.45506 4.46177 4.47375 4.48000 4.48738 4.49535 4.49956 4.51022 4.52790 4.54981 4.55242 4.55551 4.56611 4.57855 4.58876 4.59898 4.61483 4.62375 4.63402 4.64972 4.66514 4.67102 4.67653 4.70029 4.70672 4.71630 4.72516 4.73706 4.74341 4.76469 4.76685 4.77145 4.78935 4.80660 4.81184 4.81930 4.83009 4.85329 4.86656 4.88778 4.91675 4.92743 4.95441 4.96915 5.00943 5.03516 5.04360 5.04426 5.05420 5.06478 5.08573 5.09649 5.10017 5.11439 5.12559 5.14242 5.16006 5.18277 5.19457 5.23410 5.24368 5.27971 5.32017 5.34146 5.37476 5.39475 5.39927 5.44293 5.45775 5.46500 5.46989 5.47486 5.51531 5.52425 5.56805 5.57232 5.58932 5.60460 5.62801 5.63497 5.66032 5.67781 5.69742 5.71949 5.73628 5.75661 5.75867 5.76608 5.77321 5.79193 5.80632 5.81675 5.81871 5.82964 5.84037 5.85014 5.86892 5.88717 5.89302 5.91048 5.94120 6.02261 6.21087 6.24361 6.26966 6.29814 6.34554 6.36722 6.41379 6.44470 6.50164 6.52110 6.99955 7.07339 7.12393 7.12707 7.15436 7.16151 7.16897 7.17651 7.19048 7.22352 7.22946 7.24368 7.26434 7.30683 7.30801 7.33172 7.33672 7.34892 7.35970 7.37074 7.40092 7.42780 7.43136 7.46981 7.49177 7.50436 7.52034 7.55734 7.57330 7.58048 7.62758 7.64767 7.66888 7.67529 7.69190 7.72218 7.74347 7.76858 7.79160 7.82044 7.82542 7.85702 7.87694 7.91086 7.92022 7.94446 7.98555 7.99247 8.04668 8.07155 8.07509 8.08183 8.09432 8.11293 8.13531 8.17866 8.19702 8.26206 8.29021 8.33334 8.34291 8.38063 8.39249 8.42661 8.45038 8.48635 8.54030 8.64543 8.73683 8.76475 9.32181 10.33670 10.37664 10.38364 10.43434 10.48281 10.68678 10.75705 10.82245 10.90058 11.14310 11.16538 11.21353 11.27849 11.28258 11.47638 14.30750 14.33071 14.34841 14.35053 14.35516 14.36246 14.36775 14.42470 14.57991 14.58565 14.61843 14.62196 14.66854 14.67619 14.86528 14.87330 15.00849 15.03146 15.44399 15.46535 24.27480 24.28614 24.32145 24.42906 24.44652 24.45520 24.49731 24.51622 24.86972 24.99141 25.24484 25.39543 25.70162 36.11475 36.15777 36.18391 50.33719 50.37343 50.50380 50.51498 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 O O O O N N N 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 -0.383595 -0.372742 -0.413794 -0.371992 -0.799680 -0.025574 -0.182634 -0.060401 0.065269 -0.100485 0.560599 -0.039792 0.630151 0.630369 -0.577057 -0.739413 0.823196 -0.678617 -0.635243 -0.528973 0.162101 0.160914 0.136434 0.164647 0.134844 0.364463 0.157441 0.141053 0.153913 0.141990 0.178840 0.155729 0.164494 0.162461 0.160339 0.178005 0.140952 0.167004 0.174783 -0.00000 1.6972 -2.0001 1.5280 3.0357 -100.0498 -142.8159 -123.4831 -6.7232 0.2839 -0.5224 22.0665 -20.6996 -1.3668 -6.7232 0.2839 -0.5224 23.7204 -47.5717 0.3487 9.7644 -12.1948 -0.9485 -1.5510 7.6841 5.5111 -1.3196 -4214.6964 -2774.0493 -657.1720 -16.7429 40.7959 -71.4706 14.4413 4.8816 -19.8245 -1121.2206 -847.2437 -529.7735 -3.3993 -3.8730 -0.5399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 ALCAMI 2024-09-20T00:00:00.000 0 Single Point pendimethalin CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1788913 RMSD=3.568e-09 Dipole=-0.4956394,0.7509865,0.785384 Quadrupole=14.8253186,-14.4226174,-0.4027013,-7.2124246,-3.5590099,-0.1627111 PG=C01 [X(C13H19N3O4)] 0 0.3131848266 2.5650535047 -1.3102588394 0 0.5678510239 2.8057978521 0.8318026093 0 0.1919839769 -2.9030334944 -1.1642607842 0 -1.6438110679 -3.5465324402 -0.2176977741 0 1.029870097 -0.4146456674 -0.8250564156 0 0.1254248207 2.2260112068 -0.1514913496 0 -0.8608509474 -2.6636116583 -0.5513359487 0 2.2744411742 0.2436138889 -0.3707479416 0 3.4128651025 -0.3349000023 -1.2257540461 0 2.4680184978 0.0771715832 1.1510250415 0 -0.229118445 -0.2262733586 -0.3446575381 0 -0.7282077107 1.0377146782 0.0730422523 0 -1.1806473 -1.2834246242 -0.2127288031 0 -1.9938006459 1.2777577442 0.5929403552 0 4.7790339302 0.2820126765 -0.9190656019 0 2.6355941012 -1.3711433244 1.6167032305 0 -2.8873391569 0.186924243 0.7171039789 0 -2.4605002626 -1.058953017 0.3035333425 0 -2.4529270496 2.6565740903 0.9939168637 0 -4.2783620042 0.376607401 1.2684982452 0 2.2314543006 1.309085884 -0.5969093019 0 3.4587424687 -1.4216020421 -1.0913646302 0 3.1579585115 -0.162225572 -2.2759828965 0 1.6101648219 0.5311890342 1.6554565188 0 3.3328746963 0.6760048802 1.4514887013 0 1.16549556 -1.3644503253 -1.1513478224 0 5.1205594727 0.0341003668 0.0889883687 0 5.5311614034 -0.0854051402 -1.6211202694 0 4.7484648722 1.372510963 -1.0040068551 0 2.6851033596 -1.4199174462 2.7070748262 0 1.7966801263 -1.9951012999 1.2960277999 0 3.5511002909 -1.82263832 1.2258209724 0 -3.1193031231 -1.9128416521 0.3818576861 0 -1.7943894733 3.4521229347 0.6541591007 0 -3.4529063299 2.8506679057 0.6011631905 0 -2.5134368385 2.7253479626 2.0847342984 0 -4.7844911594 -0.5835124725 1.3768010361 0 -4.2601334303 0.8597277335 2.2497766106 0 -4.8913167268 1.0033508789 0.6124314352