Gaussian 16 GINC-BELVIS12 APULGAR Optimization binapacryl CONF19 gas EM64L-G16RevC.01 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 85 85 614 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H18N2O6)] C1[X(C15H18N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 304.17029999999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2258,.0491,.6989;.3617,-3.486,1.1515;-1.3241,-2.5656,.2031;4.587,-1.7888,-.5238;4.8087,.3279,-.7576;-1.8057,.1736,-1.4649;-.1817,-2.5721,.584;4.1611,-.662,-.5252;.3273,2.415,.1145;.8695,1.0046,.0799;1.0464,3.2618,1.171;.4027,3.0533,-1.2723;.0728,-.1091,.3413;2.2103,.7959,-.2118;.9327,2.7012,2.5807;.632,-1.3874,.3199;2.7425,-.4796,-.2208;1.972,-1.5893,.0617;-2.147,.1349,-.3189;-3.4905,.2082,.2389;-4.6062,.2759,-.5038;-5.9375,.361,.1696;-4.6396,.273,-2.0026;-.7241,2.3797,.4057;.617,4.2668,1.1406;2.1002,3.3835,.9011;-.1312,2.4557,-2.0097;-.0432,4.0484,-1.2548;1.434,3.1648,-1.6117;2.8491,1.6407,-.4296;1.4203,1.7301,2.6729;1.3982,3.3681,3.3058;-.1108,2.5736,2.8727;2.3962,-2.5825,.0707;-3.5684,.1988,1.3185;-5.8624,.3835,1.2549;-6.5598,-.4904,-.1151;-6.4704,1.2564,-.1588;-4.0874,-.5679,-2.4187;-4.181,1.1749,-2.4094;-5.6659,.2249,-2.364; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3888981/Gau-10613.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3888981/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/binapacryl/gas/CONF #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 binapacryl CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3562 1.3755 1.2053 1.2042 1.2047 1.2055 1.1964 1.4613 1.4623 1.5115 1.5331 1.5285 1.0915 1.394 1.388 1.5214 1.0933 1.0946 1.089 1.0906 1.0914 1.3954 1.3821 1.0813 1.0905 1.0896 1.0911 1.3795 1.3802 1.0801 1.4565 1.342 1.0824 1.4944 1.4992 1.0882 1.0923 1.0925 1.0886 1.0905 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 116.9658 125.4994 116.6678 117.8224 125.342 117.3434 117.3146 111.2805 110.5604 108.7486 111.8041 106.6088 107.6465 122.4251 119.4509 118.1223 113.5761 107.7212 110.0615 109.5815 109.9589 105.6112 111.1603 110.2597 111.8036 108.1282 107.9845 107.3467 120.2281 119.6461 119.9974 120.8059 119.7082 119.4851 111.9035 111.0466 111.254 107.3314 107.5105 107.5794 121.1146 117.1326 121.7504 119.3399 118.9438 121.714 117.5748 120.9705 121.4514 121.3139 109.7246 128.9329 123.8777 116.6074 119.5134 119.6132 124.8712 115.5157 112.8952 110.2249 110.2256 108.3882 108.4568 106.4175 111.8565 111.2227 110.6578 106.4369 108.4839 108.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 41 87.4605 -96.6589 -5.6973 176.0812 -146.2538 33.1968 34.8519 -145.6975 -179.9682 0.5718 0.0065 -179.4535 119.3486 -60.1631 -115.7738 64.7145 2.2101 -177.3016 -58.9078 179.536 64.8619 176.9152 55.359 -59.3152 59.5252 -62.031 -176.7052 56.7711 176.673 -63.9888 -178.6495 -58.7476 60.5906 -61.8851 58.0169 177.355 -2.9413 -178.8074 176.5766 0.7105 178.5054 -1.1605 -1.0272 179.3068 63.9743 -176.109 -56.3135 -175.5131 -55.5965 64.199 -59.8511 60.0655 179.861 4.4032 -175.0219 -179.7065 0.8684 -179.6688 -0.2243 -0.0021 179.4425 178.4759 -0.8724 -2.0772 178.5746 -178.7942 0.5507 1.7591 -178.896 -178.7851 0.7675 3.1683 -177.2791 -179.4212 0.6224 1.0385 -178.9179 1.3822 -119.985 122.8382 -178.6574 59.9754 -57.2014 52.6482 -66.2216 173.7323 -127.3099 113.8204 -6.2258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 637 A 614 A 972 637 2019.8569802489 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.13D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.35D-07 NBFU= 611 Berny optimization. local minimum Step number 23 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00304 0.00346 0.00388 0.00437 0.00601 0.00819 0.00844 0.01240 0.01375 0.01530 0.01776 0.01899 0.01924 0.02141 0.02186 0.02248 0.02279 0.02296 0.02349 0.02382 0.02899 0.03449 0.03668 0.04129 0.04848 0.04926 0.05547 0.05551 0.05587 0.05651 0.05924 0.06601 0.06905 0.07109 0.07399 0.07526 0.08584 0.10857 0.11259 0.12337 0.15211 0.15497 0.15817 0.15920 0.15995 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16019 0.16046 0.16084 0.16201 0.16733 0.18098 0.20237 0.21903 0.22369 0.23178 0.23663 0.24139 0.24934 0.24975 0.25000 0.25022 0.25081 0.25154 0.25402 0.26309 0.28276 0.29030 0.29820 0.30332 0.30523 0.32341 0.32693 0.33019 0.33803 0.34347 0.34442 0.34528 0.34550 0.34591 0.34614 0.34681 0.34727 0.34762 0.34783 0.34822 0.34881 0.34986 0.35167 0.35272 0.35685 0.35711 0.35947 0.36061 0.37958 0.39040 0.40263 0.42872 0.44465 0.46262 0.48136 0.49000 0.51039 0.52195 0.57331 0.63508 0.91558 1.00587 1.02419 1.03265 1.04241 -1.96036306e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.59235 2.65218 2.31173 2.30912 2.31141 2.31333 2.27398 2.79432 2.79925 2.87113 2.91570 2.90850 2.06383 2.64811 2.63660 2.89272 2.06972 2.07143 2.06234 2.06617 2.06760 2.64858 2.62360 2.04328 2.06673 2.06491 2.06792 2.61575 2.61954 2.04121 2.75284 2.54772 2.04589 2.83681 2.84609 2.06128 2.07092 2.07093 2.06481 2.06480 2.06202 2.04907 2.18803 2.03826 2.05662 2.18131 2.05099 2.05089 1.95174 1.92534 1.87949 1.95274 1.86716 1.88364 2.12548 2.10056 2.05713 1.98375 1.87766 1.91438 1.91417 1.91989 1.84869 1.93102 1.92180 1.93974 1.89543 1.89347 1.88101 2.10840 2.07562 2.09635 2.10682 2.10489 2.07144 1.94541 1.93897 1.93695 1.87897 1.87759 1.88316 2.10807 2.04569 2.12942 2.07940 2.07194 2.13183 2.04420 2.11519 2.12378 2.11565 1.90708 2.26031 2.15620 2.02199 2.10466 2.09551 2.16154 2.02609 1.96814 1.91694 1.92019 1.89760 1.89998 1.85752 1.93315 1.93706 1.93734 1.84485 1.90507 1.90381 1.46505 -1.75697 -0.14166 3.01711 -2.48639 0.65502 0.67911 -2.46266 -3.12683 0.02068 0.01582 -3.11985 2.13369 -1.01329 -1.96438 1.17182 0.08724 -3.05975 -1.04488 3.11548 1.11233 3.06843 0.94560 -1.05755 1.00898 -1.11384 -3.11699 0.98718 3.08260 -1.11757 -3.11146 -1.01604 1.06698 -1.06188 1.03354 3.11656 -0.07444 -3.13465 3.07242 0.01220 3.12479 -0.00890 -0.02198 3.12751 1.09018 -3.09745 -1.00227 -3.09063 -0.99508 1.10011 -1.06402 1.03153 3.12671 0.09679 -3.04461 -3.12466 0.01712 -3.13246 0.00301 0.00139 3.13685 3.10631 -0.02937 -0.03546 3.11204 -3.12217 0.01349 0.02553 -3.12200 -3.12782 -0.01411 0.03281 -3.13667 3.12208 -0.00860 0.00964 -3.12104 0.01237 -2.10698 2.13710 -3.13931 1.02452 -1.01459 1.01202 -1.03159 3.13127 -2.11905 2.12052 0.00019 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00003 0.00004 0.00004 0.00004 -0.00025 -0.00026 -0.00023 -0.00026 -0.00027 -0.00024 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 -0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00006 0.00007 0.00005 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00013 0.00011 0.00015 0.00013 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00005 0.00005 0.00006 0.00007 0.00007 -0.00024 -0.00023 -0.00022 -0.00026 -0.00025 -0.00023 2.59231 2.65221 2.31172 2.30912 2.31141 2.31333 2.27397 2.79435 2.79925 2.87113 2.91570 2.90849 2.06383 2.64811 2.63660 2.89271 2.06972 2.07143 2.06234 2.06617 2.06760 2.64858 2.62359 2.04328 2.06673 2.06491 2.06792 2.61574 2.61955 2.04121 2.75283 2.54772 2.04589 2.83681 2.84609 2.06128 2.07091 2.07093 2.06481 2.06480 2.06202 2.04907 2.18803 2.03827 2.05661 2.18132 2.05098 2.05088 1.95174 1.92534 1.87949 1.95274 1.86716 1.88364 2.12546 2.10056 2.05715 1.98374 1.87767 1.91437 1.91418 1.91989 1.84869 1.93103 1.92180 1.93974 1.89542 1.89347 1.88101 2.10840 2.07564 2.09633 2.10682 2.10489 2.07145 1.94541 1.93897 1.93695 1.87897 1.87759 1.88316 2.10806 2.04568 2.12944 2.07940 2.07193 2.13183 2.04419 2.11520 2.12378 2.11564 1.90708 2.26032 2.15617 2.02200 2.10468 2.09552 2.16152 2.02610 1.96814 1.91694 1.92019 1.89760 1.89999 1.85752 1.93316 1.93704 1.93735 1.84484 1.90508 1.90381 1.46515 -1.75684 -0.14173 3.01705 -2.48651 0.65490 0.67900 -2.46278 -3.12694 0.02056 0.01573 -3.11996 2.13375 -1.01325 -1.96431 1.17186 0.08730 -3.05970 -1.04483 3.11552 1.11237 3.06847 0.94564 -1.05751 1.00902 -1.11381 -3.11696 0.98717 3.08259 -1.11757 -3.11146 -1.01604 1.06698 -1.06188 1.03354 3.11656 -0.07444 -3.13469 3.07243 0.01219 3.12482 -0.00888 -0.02198 3.12750 1.09021 -3.09742 -1.00224 -3.09060 -0.99504 1.10014 -1.06399 1.03157 3.12675 0.09677 -3.04463 -3.12465 0.01714 -3.13246 0.00301 0.00140 3.13687 3.10631 -0.02938 -0.03547 3.11203 -3.12216 0.01349 0.02553 -3.12200 -3.12768 -0.01400 0.03296 -3.13654 3.12208 -0.00861 0.00967 -3.12103 0.01242 -2.10692 2.13715 -3.13925 1.02459 -1.01452 1.01178 -1.03183 3.13105 -2.11931 2.12027 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001227 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.695359e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3718 1.4035 1.2233 1.2219 1.2231 1.2242 1.2033 1.4787 1.4813 1.5193 1.5429 1.5391 1.0921 1.4013 1.3952 1.5308 1.0952 1.0962 1.0913 1.0934 1.0941 1.4016 1.3883 1.0813 1.0937 1.0927 1.0943 1.3842 1.3862 1.0802 1.4567 1.3482 1.0826 1.5012 1.5061 1.0908 1.0959 1.0959 1.0927 1.0926 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 117.4032 125.3646 116.7838 117.8357 124.9797 117.5129 117.5073 111.8265 110.3139 107.6871 111.8837 106.9804 107.9246 121.7808 120.3534 117.8651 113.6605 107.5821 109.6857 109.674 110.0017 105.9223 110.6396 110.1111 111.1387 108.6 108.4881 107.7741 120.8027 118.924 120.1122 120.7122 120.6015 118.6848 111.4638 111.0946 110.9791 107.657 107.5782 107.897 120.7836 117.2094 122.007 119.1411 118.7132 122.1448 117.124 121.1914 121.6838 121.2176 109.2675 129.506 123.5409 115.8515 120.5881 120.0641 123.847 116.0861 112.7661 109.8328 110.0186 108.7246 108.8611 106.4282 110.7615 110.9854 111.0016 105.702 109.1523 109.0805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 83.9412 -100.6669 -8.1163 172.8675 -142.4597 37.5299 38.9103 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454046485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1203,-.1097,.7686;.6623,-3.5308,1.2557;-1.0788,-2.7607,.2092;4.7795,-1.6339,-.7034;4.8747,.5195,-.9587;-1.8415,.136,-1.3733;.0671,-2.6692,.6235;4.2806,-.5172,-.6926;.2511,2.3515,.05;.8995,.9777,.0254;.9783,3.3118,1.0142;.1635,2.9267,-1.3748;.1809,-.1834,.3404;2.2434,.8385,-.3228;.9995,2.8257,2.4655;.8163,-1.4323,.3145;2.8486,-.411,-.3286;2.1583,-1.5664,.0027;-2.1193,-.0205,-.213;-3.4268,-.1227,.4212;-4.5899,-.0871,-.2598;-5.8938,-.2245,.4712;-4.6822,.0728,-1.7545;-.7668,2.2313,.4271;.4737,4.2823,.9577;2.0018,3.4841,.6615;-.3804,2.2458,-2.0318;-.3571,3.8881,-1.3608;1.1599,3.0926,-1.7953;2.8361,1.7035,-.5866;1.5427,1.8815,2.5635;1.4841,3.5561,3.1179;-.0162,2.6629,2.839;2.6411,-2.5326,.013;-3.4212,-.2589,1.4952;-5.7642,-.3347,1.5486;-6.4427,-1.094,.0921;-6.5261,.6495,.278;-4.137,-.7254,-2.2639;-4.2126,1.0048,-2.0781;-5.722,.0636,-2.0853; 0.3725168 0.1673904 0.1345931 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= 629 629 629 629 629 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.18D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.36D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 -2.19637969e+00 1.82274856e+00 3.44460423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001985436 0.001075584 0.014094025 0.012402017 -0.022563957 0.014069229 -0.027361974 -0.000987673 -0.009149358 0.011608366 -0.027412667 -0.000208989 0.016958127 0.023943503 -0.005800177 0.003306111 0.000705879 -0.015245807 0.007629949 0.011948830 -0.002420968 -0.014678290 0.001639992 0.002952803 -0.003100242 0.000450000 0.000161232 0.000105755 0.001900059 0.000226618 0.001626365 0.003701432 0.000573671 -0.000597871 0.002231937 -0.004347614 0.007010068 -0.000166199 -0.001304677 0.002238938 0.004969898 -0.001222256 0.000251654 -0.000172946 0.003854242 0.004342683 0.003834277 -0.000689419 -0.006511591 0.001024527 0.001662767 0.002117594 -0.005001390 -0.000714888 -0.013243527 0.001737948 0.002816371 0.001564242 -0.000022110 0.002665247 -0.002502283 0.000251353 -0.001021617 -0.002651224 0.000064513 0.002494749 -0.001565188 -0.000481922 -0.003332759 -0.000780950 -0.001921742 0.000136685 -0.000758032 0.001396257 -0.000151809 0.001126066 -0.000316613 -0.000623835 -0.001133091 -0.001596121 -0.000996689 -0.000867552 0.001851491 0.000315080 0.001904302 -0.000121879 -0.000033007 0.001264061 -0.001291933 -0.000189798 0.000795276 -0.001964166 -0.000361709 0.001040554 0.001386563 0.001515063 -0.002200362 -0.000331046 0.000236071 -0.000092855 0.000057418 0.000196929 0.001834327 -0.000230926 0.000503650 0.000374400 -0.000015943 0.001973181 -0.001235364 -0.001800444 -0.001035051 -0.001048130 0.001804962 -0.001125708 0.002555884 -0.000931601 0.000033955 0.002121083 0.001295780 -0.000170180 -0.001863858 0.000059072 -0.000335253 0.027412667 0.006327367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1143.46172886134 -1143.46172971043 -0.000000849089 -1143.46172971561 -0.000000005181 -1143.46172971841 -0.000000002804 -1143.46172972018 -0.000000001766 -1143.46172972015 0.000000000025 -1143.46172972024 -0.000000000082 -1143.46172972028 -0.000000000048 -1143.46172972038 -0.000000000091 -1143.46172972 9 1.139064405165e+03 -6.680162333757e+03 2.392838166139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245898948 LenY= 4245492542 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) PT184474.800S 2022-06-17T12:19:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.136169 0.026766 0.027690 0.017802 0.018852 -0.102306 -0.201174 -0.241788 0.288344 1.084702 -0.241647 -0.688050 0.099509 -0.818382 -0.526081 0.081559 -0.148018 0.044017 -1.310200 0.674384 0.479562 -0.667403 -0.832415 0.153107 0.142037 0.137370 0.171665 0.141297 0.147870 0.170078 0.140801 0.149455 0.142277 0.194792 0.132782 0.145604 0.165218 0.160308 0.180182 0.176663 0.146605 -0.00000 -19.19877 -19.18071 -19.17985 -19.17710 -19.17702 -19.13646 -14.57554 -14.57260 -10.32866 -10.29256 -10.27084 -10.26585 -10.23572 -10.23092 -10.23063 -10.22889 -10.20512 -10.19542 -10.19382 -10.18735 -10.18412 -10.17526 -10.17289 -1.25925 -1.25582 -1.14063 -1.08565 -1.08256 -1.05772 -0.93165 -0.85844 -0.85558 -0.84726 -0.79969 -0.76553 -0.74780 -0.74029 -0.72364 -0.71903 -0.67459 -0.65236 -0.64176 -0.60888 -0.59404 -0.57793 -0.57337 -0.56568 -0.55984 -0.55525 -0.54680 -0.53331 -0.52916 -0.51966 -0.51197 -0.49127 -0.48155 -0.47184 -0.47046 -0.46161 -0.45387 -0.44369 -0.43941 -0.43515 -0.42929 -0.41402 -0.41315 -0.40574 -0.39936 -0.39276 -0.38343 -0.37846 -0.36124 -0.35777 -0.35419 -0.34752 -0.33778 -0.33722 -0.33344 -0.33179 -0.32690 -0.31823 -0.31216 -0.29815 -0.29325 -0.28559 -0.11816 -0.10936 -0.07107 -0.04962 -0.02545 -0.01320 -0.00313 0.00584 0.00874 0.01554 0.02128 0.02681 0.03051 0.03285 0.04049 0.04292 0.04419 0.04570 0.04823 0.05139 0.05552 0.06451 0.06914 0.07245 0.07489 0.07721 0.08399 0.08594 0.08662 0.09418 0.09701 0.09973 0.10281 0.10655 0.11003 0.11276 0.11371 0.11944 0.12109 0.12325 0.12648 0.13307 0.13628 0.13922 0.14268 0.14506 0.14816 0.14932 0.15439 0.15619 0.15937 0.16728 0.16975 0.17210 0.17573 0.17897 0.18099 0.18145 0.18378 0.18588 0.18929 0.19253 0.19690 0.19923 0.20070 0.20658 0.20882 0.21153 0.21284 0.21435 0.21567 0.21923 0.22067 0.22418 0.22645 0.22805 0.23076 0.23614 0.23931 0.24064 0.24555 0.24892 0.25171 0.25694 0.25965 0.26374 0.26982 0.27074 0.27236 0.27410 0.27772 0.28166 0.28339 0.28968 0.29114 0.29263 0.29864 0.29979 0.30413 0.30701 0.31676 0.31822 0.32117 0.32652 0.33067 0.33229 0.33691 0.34063 0.34644 0.35004 0.35402 0.36229 0.36475 0.36829 0.36965 0.37801 0.38105 0.39378 0.39732 0.39983 0.40732 0.41101 0.41400 0.41821 0.41957 0.42780 0.43162 0.43465 0.43780 0.44378 0.44563 0.45206 0.45341 0.46307 0.46529 0.47287 0.48743 0.48846 0.49128 0.50666 0.51996 0.52219 0.52626 0.53799 0.53985 0.54576 0.55612 0.56256 0.56994 0.57082 0.57528 0.58104 0.58663 0.59381 0.60235 0.60923 0.61869 0.62100 0.62148 0.62906 0.63236 0.63298 0.64398 0.65157 0.65448 0.66000 0.66534 0.66857 0.67162 0.67393 0.68217 0.68647 0.69236 0.69752 0.69849 0.70146 0.70800 0.71206 0.71893 0.72387 0.72875 0.73461 0.74269 0.74831 0.75414 0.75707 0.76587 0.78006 0.78620 0.79938 0.80721 0.81188 0.82430 0.83014 0.83747 0.85017 0.85812 0.86505 0.87544 0.87935 0.89634 0.91666 0.91888 0.93087 0.93236 0.93717 0.95056 0.95483 0.96620 0.97028 0.97936 0.98715 0.99422 0.99997 1.01339 1.01982 1.03200 1.03680 1.04435 1.05172 1.06045 1.06468 1.06906 1.07702 1.09061 1.11162 1.12000 1.13203 1.14986 1.15511 1.16079 1.17330 1.17414 1.18024 1.18514 1.19837 1.20881 1.21080 1.22119 1.22845 1.23374 1.24512 1.25530 1.26881 1.27286 1.28196 1.29374 1.30423 1.31932 1.32433 1.33781 1.34751 1.36493 1.37516 1.37696 1.39216 1.40164 1.40920 1.43120 1.43351 1.43472 1.44586 1.46673 1.47413 1.47638 1.48705 1.48860 1.50054 1.50896 1.51838 1.52715 1.53285 1.53908 1.54777 1.55048 1.55520 1.56367 1.57027 1.57381 1.58261 1.59257 1.59754 1.60784 1.61469 1.62573 1.63013 1.63742 1.64675 1.65507 1.66571 1.67704 1.68233 1.68587 1.68994 1.69637 1.70992 1.71774 1.72040 1.72696 1.73616 1.74329 1.75265 1.76430 1.76845 1.78490 1.79180 1.79695 1.81233 1.82546 1.83273 1.83592 1.83865 1.85967 1.86232 1.86789 1.87670 1.88673 1.89215 1.90075 1.91630 1.93418 1.93875 1.96293 1.97207 1.97831 1.99114 2.00278 2.01285 2.03343 2.04066 2.04558 2.04866 2.06204 2.07014 2.08532 2.09285 2.11647 2.14252 2.14656 2.16610 2.18064 2.18721 2.20456 2.21483 2.23519 2.24831 2.25223 2.25776 2.27178 2.28123 2.28988 2.30544 2.33018 2.34687 2.36632 2.38469 2.38862 2.39185 2.41992 2.42295 2.43987 2.44753 2.45587 2.46448 2.47682 2.48204 2.50035 2.50482 2.51238 2.51312 2.52327 2.53516 2.55022 2.56192 2.57235 2.57921 2.58589 2.58701 2.59070 2.60909 2.62451 2.64289 2.64875 2.66092 2.66602 2.67954 2.68238 2.69609 2.69714 2.71295 2.72811 2.73343 2.75679 2.76399 2.76875 2.78280 2.79880 2.80765 2.81572 2.81764 2.82496 2.83009 2.83804 2.84304 2.85364 2.86719 2.87009 2.87821 2.88639 2.89243 2.91185 2.91405 2.92528 2.92899 2.93200 2.93998 2.94562 2.97253 2.99530 3.00972 3.02508 3.05389 3.05834 3.07385 3.09998 3.10760 3.12147 3.13384 3.16942 3.18806 3.20605 3.21605 3.24226 3.24920 3.27441 3.28969 3.30129 3.31992 3.34623 3.35528 3.36374 3.36752 3.39651 3.40564 3.45621 3.47598 3.53596 3.55230 3.59785 3.60823 3.62194 3.65414 3.67607 3.69040 3.71194 3.76001 3.76582 3.77128 3.77320 3.77815 3.80022 3.81021 3.81292 3.81688 3.81821 3.82070 3.85186 3.85555 3.87122 3.94150 4.04061 4.05241 4.10695 4.12582 4.17753 4.21965 4.27704 4.31560 4.37430 4.43297 4.52336 4.53893 4.69120 4.73129 4.82819 4.98332 5.00619 5.04023 5.06525 5.07945 5.10977 5.12284 5.16586 5.18290 5.22363 5.28651 5.43355 5.66671 5.73375 5.75781 5.92932 6.24231 6.25953 23.51711 23.68545 23.82733 23.88152 23.89252 23.89782 23.91124 23.92791 23.96608 23.97655 23.99100 24.01351 24.05650 24.13936 24.18550 35.38169 35.41010 49.87920 49.88675 49.95828 49.98133 49.99013 50.02333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.104105 0.027634 0.043242 0.018002 0.017291 -0.103212 -0.229655 -0.245573 0.313168 1.023221 -0.253828 -0.698414 0.088002 -0.804858 -0.533512 0.074470 -0.122830 0.044473 -1.232650 0.671902 0.465273 -0.648898 -0.830155 0.153847 0.141669 0.135225 0.178566 0.140997 0.148680 0.171469 0.140050 0.150224 0.141432 0.194262 0.135100 0.148595 0.166079 0.161383 0.182234 0.175249 0.147741 -0.00000 -2.31851074e+00 1.74998793e+00 3.46064257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8931 4.4480 0.8796 7.4355 -137.3951 -143.8010 -138.4419 1.8727 4.0980 4.3803 2.4843 -3.9217 1.4374 1.8727 4.0980 4.3803 -280.7966 39.7697 -1.4777 6.2432 5.9163 25.3898 -2.0358 -4.3751 -16.8387 2.0632 -7182.7650 -2974.3937 -1010.4394 101.1783 203.8077 -14.2318 64.2777 -32.4195 -6.8218 -1706.4244 -1329.7474 -655.1978 -15.4052 0.8103 6.7700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1143.4617297 6.267E-9 3.522E-6 1.6587699,-3.1566697,1.4978999,0.8784983,3.2865589,3.0498213 C01 [X(C15H18N2O6)] -2.2206344 1.8869745 0.2565546 0.000018103 -0.000000373 0.000001187 -0.000003637 0.000007695 -0.000006472 0.000000515 0.000002390 0.000000236 -0.000003311 -0.000002378 0.000000554 -0.000004288 -0.000001456 0.000000389 -0.000002000 0.000001285 0.000003355 0.000001206 -0.000012499 0.000006909 0.000003386 0.000003201 -0.000002511 -0.000001398 0.000000309 -0.000002589 0.000002109 -0.000002104 0.000000460 0.000000443 0.000001060 0.000000994 0.000000939 -0.000000725 0.000001782 -0.000017324 -0.000000501 0.000006165 0.000003776 -0.000000702 -0.000001064 0.000000811 -0.000000810 -0.000000680 0.000004588 0.000007720 -0.000002285 0.000000221 0.000003645 -0.000000225 -0.000000391 -0.000008794 -0.000000142 -0.000010350 -0.000000473 -0.000008627 0.000000911 0.000001586 -0.000001437 0.000002075 -0.000002182 0.000001053 -0.000001075 0.000001726 0.000002486 -0.000000415 0.000002185 0.000000341 0.000000302 0.000000266 0.000000143 0.000001008 -0.000000309 -0.000000401 0.000000267 -0.000001198 -0.000000545 -0.000000344 0.000000002 -0.000000209 0.000000351 -0.000000438 -0.000000482 -0.000000930 -0.000000015 -0.000000759 -0.000000121 -0.000000541 -0.000000730 0.000000577 0.000000006 -0.000000339 0.000000214 -0.000000505 -0.000000520 0.000001078 -0.000000319 -0.000000329 -0.000000094 0.000001080 -0.000000557 0.000000614 0.000000671 0.000000710 -0.000000057 0.000000626 0.000000113 0.000000500 0.000000777 0.000000861 -0.000000275 0.000000003 0.000000908 0.000000540 -0.000000009 0.000000656 0.000000408 -0.000000260 0.000000753 0.000001069 0.000000359 0.000000848 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2312,.025,.7112;.3081,-3.5078,1.23;-1.3247,-2.6152,.1087;4.6319,-1.8455,-.4815;4.8736,.3011,-.6941;-1.8225,.3455,-1.4604;-.1987,-2.6017,.583;4.2032,-.7,-.477;.3258,2.4051,.1069;.8882,.9938,.0918;1.0595,3.3042,1.1237;.3488,3.0047,-1.3104;.0836,-.1242,.3492;2.2373,.7755,-.1891;.9743,2.7974,2.5656;.6409,-1.4101,.3345;2.7635,-.5093,-.1854;1.9865,-1.6237,.0899;-2.17,.1905,-.3189;-3.5127,.1616,.2453;-4.634,.2797,-.4939;-5.9805,.2141,.1665;-4.6378,.4661,-1.9884;-.716,2.3437,.429;.6196,4.3051,1.0581;2.1087,3.4169,.8272;-.201,2.3686,-2.0062;-.1113,3.9965,-1.3066;1.3742,3.1136,-1.6761;2.8955,1.6052,-.407;1.4522,1.8197,2.675;1.4684,3.4867,3.2546;-.0676,2.6934,2.8834;2.4073,-2.6183,.1083;-3.5719,.0102,1.3157;-5.9146,.0808,1.2471;-6.5616,-.6138,-.2553;-6.5465,1.1287,-.0438;-4.117,-.3575,-2.4828;-4.095,1.3713,-2.2712;-5.6573,.5269,-2.3724; Gaussian 16 GINC-BELVIS12 APULGAR Optimization binapacryl CONF19 gas EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2312,.025,.7112;.3081,-3.5078,1.23;-1.3247,-2.6152,.1087;4.6319,-1.8455,-.4815;4.8736,.3011,-.6941;-1.8225,.3455,-1.4605;-.1987,-2.6017,.583;4.2032,-.7,-.477;.3258,2.4051,.1069;.8882,.9938,.0918;1.0595,3.3042,1.1237;.3488,3.0047,-1.3104;.0836,-.1242,.3492;2.2373,.7755,-.1891;.9743,2.7974,2.5656;.6409,-1.4101,.3345;2.7635,-.5093,-.1854;1.9865,-1.6237,.0899;-2.17,.1905,-.3189;-3.5127,.1616,.2453;-4.634,.2797,-.4939;-5.9805,.2141,.1665;-4.6378,.4661,-1.9884;-.716,2.3437,.429;.6196,4.3051,1.0581;2.1088,3.4169,.8272;-.201,2.3686,-2.0062;-.1113,3.9965,-1.3066;1.3742,3.1136,-1.6761;2.8955,1.6052,-.407;1.4522,1.8197,2.675;1.4684,3.4867,3.2546;-.0676,2.6934,2.8834;2.4073,-2.6183,.1083;-3.5719,.0102,1.3157;-5.9146,.0808,1.2471;-6.5616,-.6138,-.2553;-6.5465,1.1287,-.0438;-4.117,-.3575,-2.4828;-4.095,1.3713,-2.2712;-5.6573,.5269,-2.3724; Optimization binapacryl CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/binapacryl/gas/CONF19/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3718 1.4035 1.2233 1.2219 1.2231 1.2242 1.2033 1.4787 1.4813 1.5193 1.5429 1.5391 1.0921 1.4013 1.3952 1.5308 1.0952 1.0962 1.0913 1.0934 1.0941 1.4016 1.3883 1.0813 1.0937 1.0927 1.0943 1.3842 1.3862 1.0802 1.4567 1.3482 1.0826 1.5012 1.5061 1.0908 1.0959 1.0959 1.0927 1.0926 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 117.4032 125.3646 116.7838 117.8357 124.9797 117.5129 117.5073 111.8265 110.3139 107.6871 111.8837 106.9804 107.9246 121.7808 120.3534 117.8651 113.6605 107.5821 109.6857 109.674 110.0017 105.9223 110.6396 110.1111 111.1387 108.6 108.4881 107.7741 120.8027 118.924 120.1122 120.7122 120.6015 118.6848 111.4638 111.0946 110.9791 107.657 107.5782 107.897 120.7836 117.2094 122.007 119.1411 118.7132 122.1448 117.124 121.1914 121.6838 121.2176 109.2675 129.506 123.5409 115.8515 120.5881 120.0641 123.847 116.0861 112.7661 109.8328 110.0186 108.7246 108.8611 106.4282 110.7615 110.9854 111.0016 105.702 109.1523 109.0805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 41 83.9412 -100.6669 -8.1163 172.8675 -142.4597 37.5299 38.9103 -141.1001 -179.1544 1.1847 0.9064 -178.7544 122.2515 -58.0573 -112.5509 67.1404 4.9982 -175.3105 -59.8671 178.504 63.7319 175.808 54.1791 -60.593 57.8105 -63.8184 -178.5905 56.5612 176.62 -64.0318 -178.2737 -58.2149 61.1333 -60.8412 59.2176 178.5658 -4.2649 -179.6023 176.0365 0.6991 179.0375 -0.5099 -1.2593 179.1932 62.4627 -177.4709 -57.4258 -177.08 -57.0137 63.0314 -60.9641 59.1022 179.1474 5.5457 -174.4435 -179.0297 0.9811 -179.4765 0.1722 0.0794 179.7281 177.9786 -1.6828 -2.0319 178.3067 -178.887 0.7727 1.4629 -178.8775 -179.2106 -0.8084 1.8799 -179.7179 178.8818 -0.4929 0.5522 -178.8225 0.7089 -120.7209 122.4467 -179.8693 58.7009 -58.1315 57.9847 -59.1059 179.4085 -121.4128 121.4966 0.011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00227 0.00237 0.00293 0.00295 0.00325 0.00422 0.00488 0.00542 0.00907 0.01537 0.01630 0.01706 0.01771 0.01900 0.01919 0.01989 0.02077 0.02470 0.02671 0.02760 0.02861 0.03694 0.03755 0.03926 0.04320 0.04557 0.04574 0.04632 0.04667 0.04935 0.05261 0.05401 0.05534 0.05588 0.05839 0.06701 0.07243 0.10853 0.10911 0.11048 0.11358 0.11941 0.11971 0.12145 0.12173 0.12261 0.12396 0.13819 0.13918 0.14114 0.14280 0.14747 0.14925 0.15238 0.15471 0.16039 0.16713 0.16928 0.17454 0.17593 0.17954 0.18685 0.20374 0.20421 0.20888 0.21643 0.21998 0.22679 0.23149 0.23626 0.24127 0.26078 0.26983 0.27632 0.28728 0.29352 0.29986 0.31240 0.32104 0.32221 0.32323 0.32665 0.33022 0.33082 0.33201 0.33288 0.33379 0.33399 0.33547 0.33790 0.33814 0.34170 0.34329 0.34349 0.34502 0.34889 0.36012 0.36249 0.36566 0.37371 0.37781 0.39359 0.40197 0.41230 0.43250 0.45938 0.47379 0.49625 0.52228 0.53364 0.58052 0.58401 0.61850 0.76905 0.77405 0.85944 Angle between quadratic step and forces= 81.86 degrees. 1 2 0.00027608 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.59235 2.65218 2.31173 2.30912 2.31141 2.31333 2.27398 2.79432 2.79925 2.87113 2.91570 2.90850 2.06383 2.64811 2.63660 2.89272 2.06972 2.07143 2.06234 2.06617 2.06760 2.64858 2.62360 2.04328 2.06673 2.06491 2.06792 2.61575 2.61954 2.04121 2.75284 2.54772 2.04589 2.83681 2.84609 2.06128 2.07092 2.07093 2.06481 2.06480 2.06202 2.04907 2.18803 2.03826 2.05662 2.18131 2.05099 2.05089 1.95174 1.92534 1.87949 1.95274 1.86716 1.88364 2.12548 2.10056 2.05713 1.98375 1.87766 1.91438 1.91417 1.91989 1.84869 1.93102 1.92180 1.93974 1.89543 1.89347 1.88101 2.10840 2.07562 2.09635 2.10682 2.10489 2.07144 1.94541 1.93897 1.93695 1.87897 1.87759 1.88316 2.10807 2.04569 2.12942 2.07940 2.07194 2.13183 2.04420 2.11519 2.12378 2.11565 1.90708 2.26031 2.15620 2.02199 2.10466 2.09551 2.16154 2.02609 1.96814 1.91694 1.92019 1.89760 1.89998 1.85752 1.93315 1.93706 1.93734 1.84485 1.90507 1.90381 1.46505 -1.75697 -0.14166 3.01711 -2.48639 0.65502 0.67911 -2.46266 -3.12683 0.02068 0.01582 -3.11985 2.13369 -1.01329 -1.96438 1.17182 0.08724 -3.05975 -1.04488 3.11548 1.11233 3.06843 0.94560 -1.05755 1.00898 -1.11384 -3.11699 0.98718 3.08260 -1.11757 -3.11146 -1.01604 1.06698 -1.06188 1.03354 3.11656 -0.07444 -3.13465 3.07242 0.01220 3.12479 -0.00890 -0.02198 3.12751 1.09018 -3.09745 -1.00227 -3.09063 -0.99508 1.10011 -1.06402 1.03153 3.12671 0.09679 -3.04461 -3.12466 0.01712 -3.13246 0.00301 0.00139 3.13685 3.10631 -0.02937 -0.03546 3.11204 -3.12217 0.01349 0.02553 -3.12200 -3.12782 -0.01411 0.03281 -3.13667 3.12208 -0.00860 0.00964 -3.12104 0.01237 -2.10698 2.13710 -3.13931 1.02452 -1.01459 1.01202 -1.03159 3.13127 -2.11905 2.12052 0.00019 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00012 0.00015 -0.00011 -0.00010 -0.00019 -0.00018 -0.00018 -0.00017 -0.00006 -0.00008 -0.00006 -0.00007 0.00004 0.00003 0.00005 0.00003 0.00005 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00001 -0.00000 0.00004 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00024 0.00020 0.00026 0.00021 -0.00002 -0.00003 0.00003 0.00002 0.00011 0.00012 0.00012 0.00012 0.00013 0.00014 -0.00038 -0.00037 -0.00034 -0.00039 -0.00038 -0.00035 -0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00012 0.00015 -0.00011 -0.00010 -0.00019 -0.00018 -0.00018 -0.00017 -0.00006 -0.00008 -0.00006 -0.00007 0.00004 0.00003 0.00005 0.00003 0.00005 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00001 -0.00000 0.00004 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00024 0.00020 0.00026 0.00021 -0.00002 -0.00003 0.00003 0.00002 0.00011 0.00012 0.00012 0.00012 0.00013 0.00014 -0.00038 -0.00037 -0.00034 -0.00039 -0.00038 -0.00035 2.59230 2.65223 2.31171 2.30912 2.31141 2.31333 2.27397 2.79435 2.79924 2.87113 2.91570 2.90849 2.06383 2.64811 2.63660 2.89272 2.06972 2.07143 2.06234 2.06617 2.06760 2.64859 2.62359 2.04328 2.06672 2.06491 2.06792 2.61575 2.61955 2.04120 2.75282 2.54772 2.04589 2.83681 2.84609 2.06128 2.07092 2.07093 2.06481 2.06481 2.06202 2.04907 2.18803 2.03827 2.05661 2.18132 2.05098 2.05089 1.95173 1.92534 1.87949 1.95275 1.86716 1.88364 2.12546 2.10056 2.05715 1.98374 1.87767 1.91437 1.91418 1.91989 1.84870 1.93102 1.92180 1.93974 1.89542 1.89347 1.88101 2.10840 2.07565 2.09633 2.10682 2.10489 2.07145 1.94541 1.93897 1.93695 1.87897 1.87759 1.88316 2.10807 2.04567 2.12944 2.07940 2.07193 2.13183 2.04419 2.11520 2.12378 2.11563 1.90708 2.26032 2.15617 2.02200 2.10468 2.09552 2.16152 2.02610 1.96814 1.91693 1.92020 1.89760 1.89999 1.85752 1.93317 1.93703 1.93735 1.84484 1.90509 1.90380 1.46517 -1.75682 -0.14177 3.01700 -2.48658 0.65484 0.67893 -2.46283 -3.12690 0.02060 0.01576 -3.11992 2.13373 -1.01326 -1.96434 1.17185 0.08728 -3.05971 -1.04485 3.11551 1.11235 3.06846 0.94563 -1.05753 1.00901 -1.11382 -3.11698 0.98720 3.08262 -1.11754 -3.11144 -1.01603 1.06700 -1.06186 1.03356 3.11658 -0.07444 -3.13469 3.07242 0.01217 3.12481 -0.00889 -0.02198 3.12751 1.09025 -3.09738 -1.00219 -3.09055 -0.99500 1.10019 -1.06394 1.03162 3.12680 0.09680 -3.04462 -3.12462 0.01715 -3.13244 0.00303 0.00140 3.13688 3.10630 -0.02939 -0.03546 3.11203 -3.12218 0.01348 0.02551 -3.12202 -3.12757 -0.01391 0.03307 -3.13646 3.12206 -0.00863 0.00967 -3.12102 0.01248 -2.10685 2.13722 -3.13919 1.02466 -1.01445 1.01164 -1.03196 3.13093 -2.11945 2.12014 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001899 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.364543e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 2004.8435738887 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455411561 0.000000 3.888346 0.000000 2.709697 2.172543 0.000000 6.268795 4.938432 6.035123 0.000000 6.270531 6.249287 6.896983 2.170589 0.000000 2.273409 5.160031 3.387655 6.886110 6.739898 0.000000 2.825218 1.223315 1.221933 5.003958 5.982015 3.936792 0.000000 5.609871 5.096091 5.879601 1.223145 1.224164 6.194294 4.910884 0.000000 2.907646 6.018687 5.284710 6.079268 5.074586 3.363543 5.056646 5.001754 0.000000 2.411298 4.679410 4.233538 4.733488 4.120745 3.190252 3.788165 3.765870 1.519337 0.000000 4.021315 6.854210 6.461799 6.469870 5.183717 4.872105 6.062597 5.336608 1.542923 2.536168 0.000000 3.932198 6.990592 6.033117 6.523588 5.306890 3.436301 5.942742 5.410721 1.539111 2.510156 2.553374 0.000000 1.371812 3.503605 2.871679 4.933656 4.920743 2.669926 2.504455 4.240995 2.552394 1.401317 3.647768 3.551717 0.000000 3.661239 4.907418 4.926876 3.562214 2.725779 4.275879 4.235034 2.474811 2.529323 1.395228 3.083085 3.129416 2.395412 0.000000 3.998640 6.479422 6.373209 6.649735 5.662267 5.481091 5.869917 5.649307 2.572846 3.062621 1.530761 3.931626 3.773709 3.643003 0.000000 2.388737 2.305061 2.316686 4.096809 4.679912 3.517374 1.478692 3.721966 3.834948 2.428740 4.798218 4.720296 1.401566 2.756716 4.774042 0.000000 4.128806 4.125979 4.608169 2.316093 2.316864 4.836069 3.707150 1.481299 3.810750 2.419253 4.377257 4.409596 2.759757 1.388348 4.658626 2.363717 0.000000 3.668456 2.768865 3.456506 2.715558 3.557374 4.559541 2.444237 2.467549 4.357725 2.838591 5.119840 5.105399 2.436580 2.428374 5.167120 1.384195 1.386202 0.000000 1.403472 4.713503 2.961302 7.101973 7.054423 1.203339 3.534898 6.437075 3.363739 3.188540 4.712328 3.904798 2.371463 4.447879 5.000255 3.299941 4.984659 4.553507 0.000000 2.332620 5.388227 3.537931 8.419779 8.439922 2.408411 4.328146 7.797461 4.448209 4.481601 5.617195 5.041330 3.609132 5.799050 5.697764 4.441936 6.326677 5.783833 1.456743 0.000000 3.618877 6.460730 4.437900 9.506558 9.509733 2.973787 5.397598 8.891406 5.429369 5.598971 6.646861 5.737704 4.809316 6.895967 6.866790 5.600539 7.445870 6.913349 2.471851 1.348195 0.000000 4.784195 7.384440 5.448372 10.829884 10.888524 4.466967 6.444513 10.244938 6.676348 6.913294 7.747724 7.073160 6.076263 8.244700 7.797370 6.819769 8.780958 8.176565 3.841403 2.469607 1.501176 0.000000 4.368871 7.114160 4.986859 9.671706 9.600418 2.866911 5.977356 9.044736 5.725970 5.928109 7.085113 5.636499 5.301305 7.113379 7.594013 6.064637 7.679905 7.250309 2.992193 2.519486 1.506086 2.551502 0.000000 2.391973 5.994214 5.006408 6.854119 6.056156 2.964269 4.974732 5.855225 1.092130 2.123533 2.134851 2.143890 2.595378 3.400510 2.761891 3.992598 4.541346 4.812332 2.703655 3.552041 4.523599 5.685034 4.974876 0.000000 4.676048 7.821046 7.250730 7.503326 6.099126 5.290102 6.971303 6.344317 2.145022 3.459860 1.095249 2.715583 4.517573 4.078115 2.161409 5.760869 5.414905 6.160916 5.158311 5.908082 6.798059 7.816222 7.187429 2.454952 0.000000 4.761720 7.166356 6.977953 5.981014 4.434787 5.488286 6.450359 4.799670 2.172928 2.811021 1.096153 2.799435 4.107204 2.833124 2.166254 5.069243 4.107202 5.095735 5.480058 6.522017 7.553327 8.725323 7.883558 3.047877 1.749237 0.000000 3.733377 6.727886 5.529408 6.590999 5.634522 2.649485 5.604241 5.581404 2.178082 2.734616 3.501498 1.091343 3.441363 3.432979 4.739871 4.523920 4.515079 5.011719 3.386472 4.572476 5.128575 6.539531 4.827482 2.489154 3.716650 3.802924 0.000000 4.593351 7.932558 6.869576 7.570273 6.235447 4.035048 6.863996 6.431237 2.172916 3.459895 2.785003 1.093370 4.445214 4.140046 4.196458 5.700020 5.461136 6.159387 4.438455 5.355809 5.910215 7.136168 5.780807 2.471778 2.494232 3.133324 1.774170 0.000000 4.693348 7.309308 6.579528 6.052541 4.595690 4.234129 6.343690 4.897431 2.186448 2.802755 2.823911 1.094126 4.031301 2.902253 4.272253 5.004420 4.156671 5.092763 4.790471 6.024027 6.747469 8.117604 6.576560 3.064863 3.076570 2.626463 1.773538 1.767184 0.000000 4.558211 5.959692 5.990715 3.863754 2.386656 4.995564 5.315260 2.651253 2.739980 2.156786 2.932693 3.043062 3.386702 1.081257 3.734758 3.837330 2.130192 3.391077 5.260078 6.601136 7.645803 9.002672 7.781279 3.779822 3.823062 2.329063 3.567693 3.945677 2.490006 0.000000 3.778598 5.637315 5.827967 5.788598 5.036169 5.477035 5.162360 4.883871 2.864678 2.769966 2.182775 4.301733 3.325751 3.147983 1.093664 4.070317 3.914758 4.338775 4.973662 5.770847 7.032427 8.007205 7.788858 3.165421 3.079731 2.529098 4.994746 4.799553 4.540087 3.409961 0.000000 5.073453 7.373486 7.411554 7.238694 6.110311 6.551953 6.854512 6.239599 3.518987 4.068670 2.177439 4.724954 4.837042 4.449831 1.092702 5.761080 5.429413 6.033213 6.072255 6.702488 7.847006 8.702444 8.596387 3.749933 2.492966 2.511395 5.631423 4.853836 4.945727 4.357063 1.764953 0.000000 3.632173 6.428807 6.120481 7.349134 6.552653 5.240321 5.774630 6.406836 2.819013 3.405164 2.177195 4.225956 3.792536 4.293194 1.094297 4.882344 5.262102 5.537144 4.575916 5.023764 6.171249 6.963553 7.041417 2.562604 2.530181 3.080269 4.902204 4.388200 4.800539 4.559724 1.765352 1.768164 0.000000 4.537586 2.540931 3.732088 2.427721 3.904990 5.397856 2.648953 2.692180 5.437657 3.918624 6.158293 6.153773 3.417441 3.411068 6.117287 2.152073 2.158976 1.080160 5.387386 6.541742 7.638190 8.853388 7.971423 5.871949 7.213348 6.085236 6.012011 7.218174 6.091553 4.282793 5.214979 6.931933 6.483869 0.000000 2.417540 5.238146 3.660529 8.600971 8.686206 3.298460 4.328683 8.010686 4.731658 4.728456 5.686593 5.588869 3.783452 6.049585 5.477108 4.552767 6.531506 5.921796 2.160924 1.082640 2.115472 2.676487 3.501534 3.793108 6.006773 6.641847 5.287698 5.894302 6.560990 6.880344 5.510284 6.422597 4.683715 6.642179 0.000000 4.714318 7.183345 5.443493 10.859508 10.963687 4.913940 6.348925 10.293374 6.756120 6.960421 7.684026 7.370282 6.068483 8.306628 7.521696 6.784577 8.815346 8.165272 4.060379 2.603698 2.170398 1.090782 3.499623 5.728526 7.783114 8.699469 6.961576 7.452052 8.418506 9.092770 7.702745 8.374901 6.609892 8.822559 2.344787 0.000000 5.454829 7.600883 5.618079 11.263364 11.480100 4.983183 6.718702 10.767454 7.528673 7.629221 8.679498 7.871518 6.690532 8.908186 8.739767 7.270316 9.325942 8.614414 4.465100 3.185500 2.137938 1.095881 2.805537 6.586823 8.802870 9.622554 7.239995 7.997932 8.882017 9.715128 8.872916 9.675424 7.934776 9.197401 3.434459 1.777142 0.000000 5.480880 8.372816 6.427011 11.575582 11.468445 4.993634 7.389361 10.912730 6.991392 7.437162 7.996664 7.257325 6.758788 8.792101 8.133612 7.631923 9.454014 8.966836 4.484349 3.197220 2.140290 1.095891 2.804217 5.974466 7.915583 8.994860 6.756716 7.157559 8.327199 9.460952 8.476270 8.982054 7.279581 9.707413 3.456442 1.778666 1.755343 0.000000 4.321550 6.579561 4.428345 9.097478 9.190441 2.608542 5.457912 8.565470 5.837560 5.788558 7.294618 5.711631 5.071467 6.850012 7.833329 5.628725 7.255540 6.743490 2.962059 2.842022 2.151480 3.289072 1.092653 5.228954 7.530851 7.997676 4.795213 6.032171 6.546270 7.572099 7.896735 8.882122 7.382523 7.375146 3.854941 4.163589 3.317113 3.749594 0.000000 4.348402 7.446550 5.406559 9.471594 9.168890 2.621837 6.253980 8.739018 5.125191 5.528039 6.467656 4.831036 5.153988 6.692451 7.150269 6.078998 7.411246 7.178390 2.985235 2.852196 2.154266 3.291890 1.092645 4.433326 6.474513 7.229915 4.028432 4.867499 5.770861 7.238596 7.445585 8.121619 6.673671 7.991249 3.871904 4.165891 3.753449 3.321089 1.741830 0.000000 5.417649 8.052447 5.899178 10.727216 10.666197 3.945979 6.951193 10.115753 6.743299 7.009622 8.065473 6.583400 6.386620 8.194773 8.574224 7.123649 8.761683 8.313574 4.060991 3.403663 2.153353 2.578406 1.091174 5.963661 8.089691 8.882666 5.770396 6.628188 7.524566 8.841737 8.814297 9.549812 7.972570 9.004747 4.268203 3.655925 2.569228 2.564165 1.779572 1.778772 0.000000 C15H18N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1203,-.1097,.7686;.6623,-3.5308,1.2557;-1.0788,-2.7607,.2092;4.7795,-1.6339,-.7034;4.8747,.5195,-.9587;-1.8415,.136,-1.3733;.0671,-2.6692,.6235;4.2806,-.5172,-.6926;.2511,2.3515,.05;.8995,.9777,.0254;.9783,3.3118,1.0142;.1635,2.9267,-1.3748;.1809,-.1834,.3404;2.2434,.8385,-.3228;.9995,2.8257,2.4655;.8163,-1.4323,.3145;2.8486,-.411,-.3286;2.1583,-1.5664,.0027;-2.1193,-.0205,-.213;-3.4268,-.1227,.4212;-4.5899,-.0871,-.2598;-5.8938,-.2245,.4712;-4.6822,.0728,-1.7545;-.7668,2.2313,.4271;.4737,4.2823,.9577;2.0018,3.4841,.6615;-.3804,2.2458,-2.0318;-.3571,3.8881,-1.3608;1.1599,3.0926,-1.7953;2.8361,1.7035,-.5866;1.5427,1.8815,2.5635;1.4841,3.5561,3.1179;-.0162,2.6629,2.839;2.6411,-2.5326,.013;-3.4212,-.2589,1.4952;-5.7642,-.3347,1.5486;-6.4427,-1.094,.0921;-6.5261,.6495,.278;-4.137,-.7254,-2.2639;-4.2126,1.0048,-2.0781;-5.722,.0636,-2.0853; 0.3725168 0.1673904 0.1345931 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= 614 RedAO= T EigKep= 1.18D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.36D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46172972046 -1143.46172972048 -0.000000000016 -1143.46172972 2 1.139064403979e+03 -6.680162330146e+03 2.392838163714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245898948 LenY= 4245492542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12702 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 770000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.78% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.47D-14 1.00D-09 XBig12= 3.24D+02 7.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.47D-14 1.00D-09 XBig12= 1.60D+02 4.15D+00. 123 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 1.19D+00 1.11D-01. 123 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 8.43D-03 1.02D-02. 123 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 3.33D-05 3.73D-04. 107 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 5.42D-08 2.52D-05. 45 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 7.34D-11 1.00D-06. 3 vectors produced by pass 7 Test12= 4.47D-14 1.00D-09 XBig12= 9.40D-14 2.89D-08. 1 vectors produced by pass 8 Test12= 4.47D-14 1.00D-09 XBig12= 1.36D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 771 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.947 -1.238 219.596 -3.410 -10.724 164.390 413.455 -4.924 354.360 -4.641 -29.466 259.709 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95147.100S 2022-06-17T13:25:59.000 -19.19877 -19.18071 -19.17985 -19.17710 -19.17702 -19.13646 -14.57554 -14.57260 -10.32866 -10.29256 -10.27084 -10.26585 -10.23572 -10.23092 -10.23063 -10.22889 -10.20512 -10.19542 -10.19382 -10.18735 -10.18412 -10.17526 -10.17289 -1.25925 -1.25582 -1.14063 -1.08565 -1.08256 -1.05772 -0.93165 -0.85844 -0.85558 -0.84726 -0.79969 -0.76553 -0.74780 -0.74029 -0.72364 -0.71902 -0.67459 -0.65236 -0.64176 -0.60888 -0.59404 -0.57793 -0.57337 -0.56568 -0.55984 -0.55525 -0.54680 -0.53331 -0.52916 -0.51966 -0.51197 -0.49127 -0.48155 -0.47184 -0.47046 -0.46161 -0.45387 -0.44369 -0.43941 -0.43515 -0.42929 -0.41402 -0.41315 -0.40574 -0.39936 -0.39276 -0.38343 -0.37846 -0.36124 -0.35777 -0.35419 -0.34752 -0.33778 -0.33722 -0.33344 -0.33179 -0.32690 -0.31823 -0.31216 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5.28651 5.43355 5.66671 5.73375 5.75781 5.92932 6.24231 6.25953 23.51711 23.68545 23.82733 23.88152 23.89252 23.89782 23.91124 23.92791 23.96608 23.97655 23.99100 24.01351 24.05650 24.13936 24.18550 35.38169 35.41010 49.87920 49.88675 49.95828 49.98133 49.99013 50.02333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.104105 0.027634 0.043242 0.018002 0.017291 -0.103212 -0.229655 -0.245573 0.313168 1.023221 -0.253828 -0.698414 0.088002 -0.804858 -0.533512 0.074470 -0.122830 0.044473 -1.232650 0.671902 0.465273 -0.648898 -0.830155 0.153847 0.141669 0.135225 0.178566 0.140997 0.148680 0.171469 0.140050 0.150224 0.141432 0.194262 0.135100 0.148595 0.166079 0.161383 0.182234 0.175249 0.147741 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O N N C C C C C C C C C C C C C C C 0.104105 0.027634 0.043242 0.018002 0.017291 -0.103212 -0.229655 -0.245573 0.467015 1.023221 0.023066 -0.230171 0.088002 -0.633389 -0.101806 0.074470 -0.122830 0.238735 -1.232650 0.807002 0.465273 -0.172841 -0.324931 -0.00000 -2.31851065e+00 1.74998734e+00 3.46064210e-01 2.95947221e+02 -1.23816249e+00 2.19595655e+02 -3.41001509e+00 -1.07243984e+01 1.64390303e+02 -0.0005 0.0006 0.0010 1.3252 2.1118 3.1700 21.4235 31.9329 33.1207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4182 31.9315 33.1184 36.2723 41.9446 54.9244 65.7008 72.6660 100.6638 113.9548 128.8807 139.2677 157.0352 159.2939 168.5350 199.5025 219.9221 225.3020 244.1567 251.8825 265.9564 289.0598 310.3251 344.5699 350.1897 383.0702 385.6471 391.6035 445.7785 454.0319 487.3041 497.5348 517.0445 536.1359 561.6737 585.6078 664.1109 706.4176 719.6980 729.8540 739.8288 765.5039 780.7090 812.9491 822.0815 828.5471 854.2457 860.5323 864.5990 929.3715 933.6974 937.8911 947.0165 952.2006 977.7538 989.3614 998.1306 1023.2173 1029.9452 1072.4701 1097.5474 1104.2792 1113.5241 1121.4941 1134.0029 1178.2924 1207.6889 1218.8366 1243.1214 1269.9337 1291.0995 1323.5227 1342.1734 1366.1960 1377.7527 1382.4789 1386.0523 1405.4731 1408.3126 1413.1436 1417.1995 1422.0061 1451.2518 1476.7729 1477.7289 1480.5604 1486.9663 1491.0291 1493.2361 1501.8788 1502.8484 1508.9608 1510.2522 1583.7629 1594.3524 1632.4497 1651.8149 1676.3768 1793.2411 3012.7995 3016.2436 3022.6898 3024.7127 3037.6272 3043.8700 3059.6755 3066.4929 3085.0801 3091.4366 3092.6962 3094.3702 3111.5419 3113.2285 3115.2717 3190.1968 3216.3019 3236.3595 3.7367 6.0873 3.6890 2.6696 12.2388 4.6768 3.2481 3.2753 2.2073 3.4392 3.8411 3.2665 3.9300 4.5456 2.4938 5.5188 1.7165 1.6884 1.2768 3.1867 1.3595 4.2596 5.6771 7.6718 8.4749 3.7476 4.5011 4.7922 3.4500 3.5829 2.7736 3.8771 5.3231 5.4749 4.6554 4.1032 4.7267 5.1509 7.7117 3.2301 9.6366 6.7316 3.2340 4.2404 2.6107 2.6841 2.7522 2.2811 2.5477 3.0959 1.6933 5.5599 2.0694 3.0690 1.2424 1.3849 1.4502 1.5870 2.7547 1.9016 1.7436 1.9116 2.2906 1.9627 1.8065 2.4385 3.0510 3.1447 1.8690 2.4274 1.4395 1.4651 2.6815 12.7874 1.5565 2.6696 2.3071 1.5586 1.4090 1.2009 1.2189 1.2414 3.5964 1.1319 1.0469 1.0437 2.4262 1.1050 1.1065 1.0658 1.0511 1.0704 1.0768 12.3174 10.7577 7.6532 9.2655 6.6274 11.2501 1.0377 1.0596 1.0357 1.0376 1.0353 1.0984 1.0985 1.0884 1.1023 1.0988 1.1013 1.0984 1.1020 1.1016 1.1036 1.0907 1.0906 1.0925 0.0010 0.0037 0.0024 0.0021 0.0127 0.0083 0.0083 0.0102 0.0132 0.0263 0.0376 0.0373 0.0571 0.0680 0.0417 0.1294 0.0489 0.0505 0.0448 0.1191 0.0567 0.2097 0.3221 0.5367 0.6123 0.3240 0.3944 0.4330 0.4039 0.4352 0.3881 0.5655 0.8384 0.9272 0.8653 0.8291 1.2283 1.5145 2.3534 1.0138 3.1077 2.3242 1.1614 1.6511 1.0395 1.0856 1.1833 0.9952 1.1221 1.5755 0.8698 2.8815 1.0935 1.6395 0.6998 0.7987 0.8512 0.9790 1.7217 1.2887 1.2375 1.3734 1.6734 1.4544 1.3687 1.9947 2.6218 2.7524 1.7017 2.3065 1.4137 1.5121 2.8461 14.0624 1.7408 3.0062 2.6114 1.8140 1.6465 1.4130 1.4423 1.4790 4.4627 1.4544 1.3469 1.3479 3.1607 1.4474 1.4537 1.4164 1.3987 1.4360 1.4471 18.2032 16.1116 12.0164 14.8951 10.9732 21.3150 5.5496 5.6795 5.5754 5.5929 5.6283 5.9961 6.0590 6.0303 6.1813 6.1871 6.2061 6.1966 6.2863 6.2908 6.3106 6.5404 6.6471 6.7421 0.5212 0.0775 0.9604 0.1217 0.0399 0.3694 0.1438 0.4958 1.2711 0.3519 2.9600 0.5640 2.0145 3.5285 0.2887 1.4730 0.4198 0.4638 0.6558 5.7924 0.2932 2.2908 1.6794 0.5284 0.3129 0.2994 0.9208 5.1832 1.2328 0.5839 6.1636 1.2090 4.6681 3.4475 0.9103 0.9164 0.0749 1.3853 17.0853 3.3736 13.6547 11.4163 15.5765 45.0150 11.6786 8.2919 9.3298 17.4746 14.8608 25.8169 18.2319 56.1119 44.7328 204.5583 1.4044 4.6037 50.0747 7.4389 0.8287 184.6056 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/binapacryl/gas/C #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 binapacryl CONF19 gas Redundant internal coordinates found in file. 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1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 2004.8435738887 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455411561 0.000000 3.888346 0.000000 2.709697 2.172543 0.000000 6.268795 4.938432 6.035123 0.000000 6.270531 6.249287 6.896983 2.170589 0.000000 2.273409 5.160031 3.387655 6.886110 6.739898 0.000000 2.825218 1.223315 1.221933 5.003958 5.982015 3.936792 0.000000 5.609871 5.096091 5.879601 1.223145 1.224164 6.194294 4.910884 0.000000 2.907646 6.018687 5.284710 6.079268 5.074586 3.363543 5.056646 5.001754 0.000000 2.411298 4.679410 4.233538 4.733488 4.120745 3.190252 3.788165 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1203,-.1097,.7686;.6623,-3.5308,1.2557;-1.0788,-2.7607,.2092;4.7795,-1.6339,-.7034;4.8747,.5195,-.9587;-1.8415,.136,-1.3733;.0671,-2.6692,.6235;4.2806,-.5172,-.6926;.2511,2.3515,.05;.8995,.9777,.0254;.9783,3.3118,1.0142;.1635,2.9267,-1.3748;.1809,-.1834,.3404;2.2434,.8385,-.3228;.9995,2.8257,2.4655;.8163,-1.4323,.3145;2.8486,-.411,-.3286;2.1583,-1.5664,.0027;-2.1193,-.0205,-.213;-3.4268,-.1227,.4212;-4.5899,-.0871,-.2598;-5.8938,-.2245,.4712;-4.6822,.0728,-1.7545;-.7668,2.2313,.4271;.4737,4.2823,.9577;2.0018,3.4841,.6615;-.3804,2.2458,-2.0318;-.3571,3.8881,-1.3608;1.1599,3.0926,-1.7953;2.8361,1.7035,-.5866;1.5427,1.8815,2.5635;1.4841,3.5561,3.1179;-.0162,2.6629,2.839;2.6411,-2.5326,.013;-3.4212,-.2589,1.4952;-5.7642,-.3347,1.5486;-6.4427,-1.094,.0921;-6.5261,.6495,.278;-4.137,-.7254,-2.2639;-4.2126,1.0048,-2.0781;-5.722,.0636,-2.0853; 0.3725168 0.1673904 0.1345931 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= 614 RedAO= T EigKep= 1.18D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.36D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46172972045 -1143.46172972 1 1.139064404656e+03 -6.680162331117e+03 2.392838164009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245898948 LenY= 4245492542 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. 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0.55612 0.56256 0.56994 0.57082 0.57528 0.58104 0.58663 0.59381 0.60235 0.60923 0.61869 0.62100 0.62148 0.62906 0.63236 0.63298 0.64398 0.65157 0.65448 0.66000 0.66534 0.66857 0.67162 0.67393 0.68217 0.68647 0.69236 0.69752 0.69849 0.70146 0.70800 0.71206 0.71893 0.72387 0.72875 0.73461 0.74269 0.74831 0.75414 0.75707 0.76587 0.78006 0.78620 0.79938 0.80721 0.81188 0.82430 0.83014 0.83747 0.85017 0.85812 0.86505 0.87544 0.87935 0.89634 0.91666 0.91888 0.93087 0.93236 0.93717 0.95056 0.95483 0.96620 0.97028 0.97936 0.98715 0.99422 0.99997 1.01339 1.01982 1.03200 1.03680 1.04435 1.05172 1.06045 1.06468 1.06906 1.07702 1.09061 1.11162 1.12000 1.13203 1.14986 1.15511 1.16079 1.17330 1.17414 1.18024 1.18514 1.19837 1.20881 1.21080 1.22119 1.22845 1.23374 1.24512 1.25530 1.26881 1.27286 1.28196 1.29374 1.30423 1.31932 1.32433 1.33781 1.34751 1.36493 1.37516 1.37696 1.39216 1.40164 1.40920 1.43120 1.43351 1.43472 1.44586 1.46673 1.47413 1.47638 1.48705 1.48860 1.50054 1.50896 1.51838 1.52715 1.53285 1.53908 1.54777 1.55048 1.55520 1.56367 1.57027 1.57381 1.58261 1.59257 1.59754 1.60784 1.61469 1.62573 1.63013 1.63742 1.64675 1.65507 1.66571 1.67704 1.68233 1.68587 1.68994 1.69637 1.70992 1.71774 1.72040 1.72696 1.73616 1.74329 1.75265 1.76430 1.76845 1.78490 1.79180 1.79695 1.81233 1.82546 1.83273 1.83592 1.83865 1.85967 1.86232 1.86789 1.87670 1.88673 1.89215 1.90075 1.91630 1.93418 1.93875 1.96293 1.97207 1.97831 1.99114 2.00278 2.01285 2.03343 2.04066 2.04558 2.04866 2.06204 2.07014 2.08532 2.09285 2.11647 2.14252 2.14656 2.16610 2.18064 2.18721 2.20456 2.21483 2.23519 2.24831 2.25223 2.25776 2.27178 2.28123 2.28988 2.30544 2.33018 2.34687 2.36632 2.38469 2.38862 2.39185 2.41992 2.42295 2.43987 2.44753 2.45587 2.46448 2.47682 2.48204 2.50035 2.50482 2.51238 2.51312 2.52327 2.53516 2.55022 2.56192 2.57235 2.57921 2.58589 2.58701 2.59070 2.60909 2.62451 2.64289 2.64875 2.66092 2.66602 2.67954 2.68238 2.69609 2.69714 2.71295 2.72811 2.73343 2.75679 2.76399 2.76875 2.78280 2.79880 2.80765 2.81572 2.81764 2.82496 2.83009 2.83804 2.84304 2.85364 2.86719 2.87009 2.87821 2.88639 2.89243 2.91185 2.91405 2.92528 2.92899 2.93200 2.93998 2.94562 2.97253 2.99530 3.00972 3.02508 3.05389 3.05834 3.07385 3.09998 3.10760 3.12147 3.13384 3.16942 3.18806 3.20605 3.21605 3.24226 3.24920 3.27441 3.28969 3.30129 3.31992 3.34623 3.35528 3.36374 3.36752 3.39651 3.40564 3.45621 3.47598 3.53596 3.55230 3.59785 3.60823 3.62194 3.65414 3.67607 3.69040 3.71194 3.76001 3.76582 3.77128 3.77320 3.77815 3.80022 3.81021 3.81292 3.81688 3.81821 3.82070 3.85186 3.85555 3.87122 3.94150 4.04061 4.05241 4.10695 4.12582 4.17753 4.21965 4.27704 4.31560 4.37430 4.43297 4.52336 4.53893 4.69120 4.73129 4.82819 4.98332 5.00619 5.04023 5.06525 5.07945 5.10977 5.12284 5.16586 5.18290 5.22363 5.28651 5.43355 5.66671 5.73375 5.75781 5.92932 6.24231 6.25953 23.51711 23.68545 23.82733 23.88152 23.89252 23.89782 23.91124 23.92791 23.96608 23.97655 23.99100 24.01351 24.05650 24.13936 24.18550 35.38169 35.41010 49.87920 49.88675 49.95828 49.98133 49.99013 50.02333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.104105 0.027634 0.043243 0.018002 0.017291 -0.103212 -0.229655 -0.245573 0.313168 1.023221 -0.253828 -0.698414 0.088002 -0.804858 -0.533512 0.074470 -0.122830 0.044473 -1.232650 0.671902 0.465273 -0.648898 -0.830155 0.153847 0.141669 0.135225 0.178566 0.140997 0.148680 0.171469 0.140050 0.150224 0.141432 0.194262 0.135100 0.148595 0.166079 0.161383 0.182234 0.175249 0.147741 -0.00000 -5.8931 4.4480 0.8796 7.4355 -137.3951 -143.8010 -138.4419 1.8727 4.0980 4.3804 2.4843 -3.9217 1.4374 1.8727 4.0980 4.3804 -280.7966 39.7697 -1.4777 6.2433 5.9163 25.3898 -2.0358 -4.3751 -16.8387 2.0632 -7182.7651 -2974.3938 -1010.4395 101.1781 203.8078 -14.2318 64.2778 -32.4195 -6.8218 -1706.4244 -1329.7474 -655.1978 -15.4051 0.8103 6.7700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2022-06-17T00:00:00.000 0 Wavefunction binapacryl CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.4617297 RMSD=4.640e-09 Dipole=-2.2206349,1.886973,0.2565545 Quadrupole=1.6587687,-3.1566681,1.4978994,0.8784895,3.286561,3.049824 PG=C01 [X(C15H18N2O6)] 0 -1.2312119612 0.0249891322 0.7111992083 0 0.3080612218 -3.5078183295 1.2299878009 0 -1.324737702 -2.6152291118 0.1087407853 0 4.6319352399 -1.8455371965 -0.4814583987 0 4.8735763312 0.301052118 -0.6941141576 0 -1.8224658499 0.3455338255 -1.4604496707 0 -0.1986756753 -2.6016613235 0.5829976368 0 4.2032317094 -0.6999905614 -0.4770240995 0 0.325759701 2.4051313221 0.106907112 0 0.8882374351 0.9938282739 0.0918089376 0 1.0594824664 3.3042489632 1.1236914227 0 0.3488128287 3.0047077273 -1.3104286279 0 0.0835538726 -0.1241623292 0.3492412627 0 2.2373372523 0.7754951613 -0.1891212672 0 0.9743261029 2.7973542435 2.5655769511 0 0.6408841413 -1.4100675175 0.3344574416 0 2.7635001763 -0.5092805278 -0.1853905496 0 1.9864518212 -1.6237122661 0.0899159838 0 -2.1699919764 0.1904803344 -0.3188675034 0 -3.5127428813 0.161628699 0.2453012146 0 -4.6340245078 0.2796624859 -0.4939054148 0 -5.980535223 0.214076563 0.1665010055 0 -4.6377645138 0.4661026204 -1.9884027804 0 -0.7159920317 2.3437024693 0.4289750521 0 0.6195893703 4.3051307487 1.0581086083 0 2.1087496223 3.4169166684 0.8272208231 0 -0.2010161303 2.3686081025 -2.0061979396 0 -0.1113038915 3.9965422204 -1.3065821837 0 1.3742400645 3.1136365018 -1.676141753 0 2.8954914767 1.6052339032 -0.4070302342 0 1.4521605971 1.8196979696 2.6749551358 0 1.468376938 3.4866737548 3.2545986776 0 -0.0676177931 2.6933589454 2.88341782 0 2.4073488384 -2.6183239793 0.1083272016 0 -3.5719173765 0.0102208161 1.3156672653 0 -5.9146390906 0.0807959859 1.2471023271 0 -6.5615941126 -0.6138229609 -0.2552912806 0 -6.5464658058 1.1286665149 -0.0437942096 0 -4.1170406264 -0.3575050288 -2.4827778464 0 -4.0950359942 1.3712850807 -2.2711822344 0 -5.6573402772 0.5268944394 -2.3723702301 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] 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 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2312,.025,.7112;.3081,-3.5078,1.23;-1.3247,-2.6152,.1087;4.6319,-1.8455,-.4815;4.8736,.3011,-.6941;-1.8225,.3455,-1.4605;-.1987,-2.6017,.583;4.2032,-.7,-.477;.3258,2.4051,.1069;.8882,.9938,.0918;1.0595,3.3042,1.1237;.3488,3.0047,-1.3104;.0836,-.1242,.3492;2.2373,.7755,-.1891;.9743,2.7974,2.5656;.6409,-1.4101,.3345;2.7635,-.5093,-.1854;1.9865,-1.6237,.0899;-2.17,.1905,-.3189;-3.5127,.1616,.2453;-4.634,.2797,-.4939;-5.9805,.2141,.1665;-4.6378,.4661,-1.9884;-.716,2.3437,.429;.6196,4.3051,1.0581;2.1088,3.4169,.8272;-.201,2.3686,-2.0062;-.1113,3.9965,-1.3066;1.3742,3.1136,-1.6761;2.8955,1.6052,-.407;1.4522,1.8197,2.675;1.4684,3.4867,3.2546;-.0676,2.6934,2.8834;2.4073,-2.6183,.1083;-3.5719,.0102,1.3157;-5.9146,.0808,1.2471;-6.5616,-.6138,-.2553;-6.5465,1.1287,-.0438;-4.117,-.3575,-2.4828;-4.095,1.3713,-2.2712;-5.6573,.5269,-2.3724; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/binapacryl/gas/C #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 binapacryl CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 2004.8435738887 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455411561 0.000000 3.888346 0.000000 2.709697 2.172543 0.000000 6.268795 4.938432 6.035123 0.000000 6.270531 6.249287 6.896983 2.170589 0.000000 2.273409 5.160031 3.387655 6.886110 6.739898 0.000000 2.825218 1.223315 1.221933 5.003958 5.982015 3.936792 0.000000 5.609871 5.096091 5.879601 1.223145 1.224164 6.194294 4.910884 0.000000 2.907646 6.018687 5.284710 6.079268 5.074586 3.363543 5.056646 5.001754 0.000000 2.411298 4.679410 4.233538 4.733488 4.120745 3.190252 3.788165 3.765870 1.519337 0.000000 4.021315 6.854210 6.461799 6.469870 5.183717 4.872105 6.062597 5.336608 1.542923 2.536168 0.000000 3.932198 6.990592 6.033117 6.523588 5.306890 3.436301 5.942742 5.410721 1.539111 2.510156 2.553374 0.000000 1.371812 3.503605 2.871679 4.933656 4.920743 2.669926 2.504455 4.240995 2.552394 1.401317 3.647768 3.551717 0.000000 3.661239 4.907418 4.926876 3.562214 2.725779 4.275879 4.235034 2.474811 2.529323 1.395228 3.083085 3.129416 2.395412 0.000000 3.998640 6.479422 6.373209 6.649735 5.662267 5.481091 5.869917 5.649307 2.572846 3.062621 1.530761 3.931626 3.773709 3.643003 0.000000 2.388737 2.305061 2.316686 4.096809 4.679912 3.517374 1.478692 3.721966 3.834948 2.428740 4.798218 4.720296 1.401566 2.756716 4.774042 0.000000 4.128806 4.125979 4.608169 2.316093 2.316864 4.836069 3.707150 1.481299 3.810750 2.419253 4.377257 4.409596 2.759757 1.388348 4.658626 2.363717 0.000000 3.668456 2.768865 3.456506 2.715558 3.557374 4.559541 2.444237 2.467549 4.357725 2.838591 5.119840 5.105399 2.436580 2.428374 5.167120 1.384195 1.386202 0.000000 1.403472 4.713503 2.961302 7.101973 7.054423 1.203339 3.534898 6.437075 3.363739 3.188540 4.712328 3.904798 2.371463 4.447879 5.000255 3.299941 4.984659 4.553507 0.000000 2.332620 5.388227 3.537931 8.419779 8.439922 2.408411 4.328146 7.797461 4.448209 4.481601 5.617195 5.041330 3.609132 5.799050 5.697764 4.441936 6.326677 5.783833 1.456743 0.000000 3.618877 6.460730 4.437900 9.506558 9.509733 2.973787 5.397598 8.891406 5.429369 5.598971 6.646861 5.737704 4.809316 6.895967 6.866790 5.600539 7.445870 6.913349 2.471851 1.348195 0.000000 4.784195 7.384440 5.448372 10.829884 10.888524 4.466967 6.444513 10.244938 6.676348 6.913294 7.747724 7.073160 6.076263 8.244700 7.797370 6.819769 8.780958 8.176565 3.841403 2.469607 1.501176 0.000000 4.368871 7.114160 4.986859 9.671706 9.600418 2.866911 5.977356 9.044736 5.725970 5.928109 7.085113 5.636499 5.301305 7.113379 7.594013 6.064637 7.679905 7.250309 2.992193 2.519486 1.506086 2.551502 0.000000 2.391973 5.994214 5.006408 6.854119 6.056156 2.964269 4.974732 5.855225 1.092130 2.123533 2.134851 2.143890 2.595378 3.400510 2.761891 3.992598 4.541346 4.812332 2.703655 3.552041 4.523599 5.685034 4.974876 0.000000 4.676048 7.821046 7.250730 7.503326 6.099126 5.290102 6.971303 6.344317 2.145022 3.459860 1.095249 2.715583 4.517573 4.078115 2.161409 5.760869 5.414905 6.160916 5.158311 5.908082 6.798059 7.816222 7.187429 2.454952 0.000000 4.761720 7.166356 6.977953 5.981014 4.434787 5.488286 6.450359 4.799670 2.172928 2.811021 1.096153 2.799435 4.107204 2.833124 2.166254 5.069243 4.107202 5.095735 5.480058 6.522017 7.553327 8.725323 7.883558 3.047877 1.749237 0.000000 3.733377 6.727886 5.529408 6.590999 5.634522 2.649485 5.604241 5.581404 2.178082 2.734616 3.501498 1.091343 3.441363 3.432979 4.739871 4.523920 4.515079 5.011719 3.386472 4.572476 5.128575 6.539531 4.827482 2.489154 3.716650 3.802924 0.000000 4.593351 7.932558 6.869576 7.570273 6.235447 4.035048 6.863996 6.431237 2.172916 3.459895 2.785003 1.093370 4.445214 4.140046 4.196458 5.700020 5.461136 6.159387 4.438455 5.355809 5.910215 7.136168 5.780807 2.471778 2.494232 3.133324 1.774170 0.000000 4.693348 7.309308 6.579528 6.052541 4.595690 4.234129 6.343690 4.897431 2.186448 2.802755 2.823911 1.094126 4.031301 2.902253 4.272253 5.004420 4.156671 5.092763 4.790471 6.024027 6.747469 8.117604 6.576560 3.064863 3.076570 2.626463 1.773538 1.767184 0.000000 4.558211 5.959692 5.990715 3.863754 2.386656 4.995564 5.315260 2.651253 2.739980 2.156786 2.932693 3.043062 3.386702 1.081257 3.734758 3.837330 2.130192 3.391077 5.260078 6.601136 7.645803 9.002672 7.781279 3.779822 3.823062 2.329063 3.567693 3.945677 2.490006 0.000000 3.778598 5.637315 5.827967 5.788598 5.036169 5.477035 5.162360 4.883871 2.864678 2.769966 2.182775 4.301733 3.325751 3.147983 1.093664 4.070317 3.914758 4.338775 4.973662 5.770847 7.032427 8.007205 7.788858 3.165421 3.079731 2.529098 4.994746 4.799553 4.540087 3.409961 0.000000 5.073453 7.373486 7.411554 7.238694 6.110311 6.551953 6.854512 6.239599 3.518987 4.068670 2.177439 4.724954 4.837042 4.449831 1.092702 5.761080 5.429413 6.033213 6.072255 6.702488 7.847006 8.702444 8.596387 3.749933 2.492966 2.511395 5.631423 4.853836 4.945727 4.357063 1.764953 0.000000 3.632173 6.428807 6.120481 7.349134 6.552653 5.240321 5.774630 6.406836 2.819013 3.405164 2.177195 4.225956 3.792536 4.293194 1.094297 4.882344 5.262102 5.537144 4.575916 5.023764 6.171249 6.963553 7.041417 2.562604 2.530181 3.080269 4.902204 4.388200 4.800539 4.559724 1.765352 1.768164 0.000000 4.537586 2.540931 3.732088 2.427721 3.904990 5.397856 2.648953 2.692180 5.437657 3.918624 6.158293 6.153773 3.417441 3.411068 6.117287 2.152073 2.158976 1.080160 5.387386 6.541742 7.638190 8.853388 7.971423 5.871949 7.213348 6.085236 6.012011 7.218174 6.091553 4.282793 5.214979 6.931933 6.483869 0.000000 2.417540 5.238146 3.660529 8.600971 8.686206 3.298460 4.328683 8.010686 4.731658 4.728456 5.686593 5.588869 3.783452 6.049585 5.477108 4.552767 6.531506 5.921796 2.160924 1.082640 2.115472 2.676487 3.501534 3.793108 6.006773 6.641847 5.287698 5.894302 6.560990 6.880344 5.510284 6.422597 4.683715 6.642179 0.000000 4.714318 7.183345 5.443493 10.859508 10.963687 4.913940 6.348925 10.293374 6.756120 6.960421 7.684026 7.370282 6.068483 8.306628 7.521696 6.784577 8.815346 8.165272 4.060379 2.603698 2.170398 1.090782 3.499623 5.728526 7.783114 8.699469 6.961576 7.452052 8.418506 9.092770 7.702745 8.374901 6.609892 8.822559 2.344787 0.000000 5.454829 7.600883 5.618079 11.263364 11.480100 4.983183 6.718702 10.767454 7.528673 7.629221 8.679498 7.871518 6.690532 8.908186 8.739767 7.270316 9.325942 8.614414 4.465100 3.185500 2.137938 1.095881 2.805537 6.586823 8.802870 9.622554 7.239995 7.997932 8.882017 9.715128 8.872916 9.675424 7.934776 9.197401 3.434459 1.777142 0.000000 5.480880 8.372816 6.427011 11.575582 11.468445 4.993634 7.389361 10.912730 6.991392 7.437162 7.996664 7.257325 6.758788 8.792101 8.133612 7.631923 9.454014 8.966836 4.484349 3.197220 2.140290 1.095891 2.804217 5.974466 7.915583 8.994860 6.756716 7.157559 8.327199 9.460952 8.476270 8.982054 7.279581 9.707413 3.456442 1.778666 1.755343 0.000000 4.321550 6.579561 4.428345 9.097478 9.190441 2.608542 5.457912 8.565470 5.837560 5.788558 7.294618 5.711631 5.071467 6.850012 7.833329 5.628725 7.255540 6.743490 2.962059 2.842022 2.151480 3.289072 1.092653 5.228954 7.530851 7.997676 4.795213 6.032171 6.546270 7.572099 7.896735 8.882122 7.382523 7.375146 3.854941 4.163589 3.317113 3.749594 0.000000 4.348402 7.446550 5.406559 9.471594 9.168890 2.621837 6.253980 8.739018 5.125191 5.528039 6.467656 4.831036 5.153988 6.692451 7.150269 6.078998 7.411246 7.178390 2.985235 2.852196 2.154266 3.291890 1.092645 4.433326 6.474513 7.229915 4.028432 4.867499 5.770861 7.238596 7.445585 8.121619 6.673671 7.991249 3.871904 4.165891 3.753449 3.321089 1.741830 0.000000 5.417649 8.052447 5.899178 10.727216 10.666197 3.945979 6.951193 10.115753 6.743299 7.009622 8.065473 6.583400 6.386620 8.194773 8.574224 7.123649 8.761683 8.313574 4.060991 3.403663 2.153353 2.578406 1.091174 5.963661 8.089691 8.882666 5.770396 6.628188 7.524566 8.841737 8.814297 9.549812 7.972570 9.004747 4.268203 3.655925 2.569228 2.564165 1.779572 1.778772 0.000000 C15H18N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1203,-.1097,.7686;.6623,-3.5308,1.2557;-1.0788,-2.7607,.2092;4.7795,-1.6339,-.7034;4.8747,.5195,-.9587;-1.8415,.136,-1.3733;.0671,-2.6692,.6235;4.2806,-.5172,-.6926;.2511,2.3515,.05;.8995,.9777,.0254;.9783,3.3118,1.0142;.1635,2.9267,-1.3748;.1809,-.1834,.3404;2.2434,.8385,-.3228;.9995,2.8257,2.4655;.8163,-1.4323,.3145;2.8486,-.411,-.3286;2.1583,-1.5664,.0027;-2.1193,-.0205,-.213;-3.4268,-.1227,.4212;-4.5899,-.0871,-.2598;-5.8938,-.2245,.4712;-4.6822,.0728,-1.7545;-.7668,2.2313,.4271;.4737,4.2823,.9577;2.0018,3.4841,.6615;-.3804,2.2458,-2.0318;-.3571,3.8881,-1.3608;1.1599,3.0926,-1.7953;2.8361,1.7035,-.5866;1.5427,1.8815,2.5635;1.4841,3.5561,3.1179;-.0162,2.6629,2.839;2.6411,-2.5326,.013;-3.4212,-.2589,1.4952;-5.7642,-.3347,1.5486;-6.4427,-1.094,.0921;-6.5261,.6495,.278;-4.137,-.7254,-2.2639;-4.2126,1.0048,-2.0781;-5.722,.0636,-2.0853; 0.3725168 0.1673904 0.1345931 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= 614 RedAO= T EigKep= 1.18D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 9.36D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46172972045 -1143.46172972 1 1.139064404656e+03 -6.680162331117e+03 2.392838164009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245898948 LenY= 4245492542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7857 327.51 0.0165 0.000 79 86 -0.14778 79 87 0.23613 80 86 -0.14052 80 87 0.20509 82 86 0.11044 82 87 -0.17288 83 86 -0.30516 83 87 0.41582 84 87 0.11610 -1143.32260784 2 Singlet-A 3.7946 326.74 0.0000 0.000 81 86 0.60897 81 87 0.33301 81 90 0.10606 3 Singlet-A 4.0224 308.24 0.0299 0.000 84 86 0.21007 85 86 0.60490 85 87 -0.25607 4 Singlet-A 4.0663 304.91 0.0116 0.000 83 86 0.14017 83 87 0.23265 84 86 0.54777 84 87 -0.19468 85 86 -0.23719 5 Singlet-A 4.2778 289.83 0.0037 0.000 76 87 -0.12030 78 86 0.12638 79 87 -0.15413 80 86 -0.17615 80 87 0.16970 85 86 0.26201 85 87 0.53452 6 Singlet-A 4.2993 288.38 0.0022 0.000 76 86 -0.26348 76 87 -0.16565 78 86 0.44326 78 87 0.21467 80 86 -0.22409 83 86 -0.12015 85 87 -0.20757 7 Singlet-A 4.3112 287.58 0.0275 0.000 76 86 -0.14779 78 87 0.12853 79 86 -0.12285 79 87 0.14409 80 86 0.16709 80 87 -0.30901 84 86 0.22226 84 87 0.35133 85 87 0.27521 8 Singlet-A 4.3565 284.60 0.0562 0.000 82 86 0.23215 82 87 -0.14719 83 86 0.53037 84 86 -0.10594 84 87 0.28481 9 Singlet-A 4.4068 281.35 0.0550 0.000 76 86 0.11424 78 87 -0.11643 79 86 0.15629 79 87 -0.18385 80 86 -0.10240 80 87 0.18984 83 86 -0.16076 83 87 -0.16171 84 86 0.19840 84 87 0.46761 85 87 -0.16120 10 Singlet-A 4.6206 268.33 0.1058 0.000 82 86 0.48875 82 87 -0.24357 83 86 -0.12326 83 87 -0.34802 84 86 0.15385 PT33192.600S 2022-06-17T13:49:33.000 -19.19877 -19.18071 -19.17985 -19.17710 -19.17702 -19.13646 -14.57554 -14.57260 -10.32866 -10.29256 -10.27084 -10.26585 -10.23572 -10.23092 -10.23063 -10.22889 -10.20512 -10.19542 -10.19382 -10.18735 -10.18412 -10.17526 -10.17289 -1.25925 -1.25582 -1.14063 -1.08565 -1.08256 -1.05772 -0.93165 -0.85844 -0.85558 -0.84726 -0.79969 -0.76553 -0.74780 -0.74029 -0.72364 -0.71903 -0.67459 -0.65236 -0.64176 -0.60888 -0.59404 -0.57793 -0.57337 -0.56568 -0.55984 -0.55525 -0.54680 -0.53331 -0.52916 -0.51966 -0.51197 -0.49127 -0.48155 -0.47184 -0.47046 -0.46161 -0.45387 -0.44369 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0.29979 0.30413 0.30701 0.31676 0.31822 0.32117 0.32652 0.33067 0.33229 0.33691 0.34063 0.34644 0.35004 0.35402 0.36229 0.36475 0.36829 0.36965 0.37801 0.38105 0.39378 0.39732 0.39983 0.40732 0.41101 0.41400 0.41821 0.41957 0.42780 0.43162 0.43465 0.43780 0.44378 0.44563 0.45206 0.45341 0.46307 0.46529 0.47287 0.48743 0.48846 0.49128 0.50666 0.51996 0.52219 0.52626 0.53799 0.53985 0.54576 0.55612 0.56256 0.56994 0.57082 0.57528 0.58104 0.58663 0.59381 0.60235 0.60923 0.61869 0.62100 0.62148 0.62906 0.63236 0.63298 0.64398 0.65157 0.65448 0.66000 0.66534 0.66857 0.67162 0.67393 0.68217 0.68647 0.69236 0.69752 0.69849 0.70146 0.70800 0.71206 0.71893 0.72387 0.72875 0.73461 0.74269 0.74831 0.75414 0.75707 0.76587 0.78006 0.78620 0.79938 0.80721 0.81188 0.82430 0.83014 0.83747 0.85017 0.85812 0.86505 0.87544 0.87935 0.89634 0.91666 0.91888 0.93087 0.93236 0.93717 0.95056 0.95483 0.96620 0.97028 0.97936 0.98715 0.99422 0.99997 1.01339 1.01982 1.03200 1.03680 1.04435 1.05172 1.06045 1.06468 1.06906 1.07702 1.09061 1.11162 1.12000 1.13203 1.14986 1.15511 1.16079 1.17330 1.17414 1.18024 1.18514 1.19837 1.20881 1.21080 1.22119 1.22845 1.23374 1.24512 1.25530 1.26881 1.27286 1.28196 1.29374 1.30423 1.31932 1.32433 1.33781 1.34751 1.36493 1.37516 1.37696 1.39216 1.40164 1.40920 1.43120 1.43351 1.43472 1.44586 1.46673 1.47413 1.47638 1.48705 1.48860 1.50054 1.50896 1.51838 1.52715 1.53285 1.53908 1.54777 1.55048 1.55520 1.56367 1.57027 1.57381 1.58261 1.59257 1.59754 1.60784 1.61469 1.62573 1.63013 1.63742 1.64675 1.65507 1.66571 1.67704 1.68233 1.68587 1.68994 1.69637 1.70992 1.71774 1.72040 1.72696 1.73616 1.74329 1.75265 1.76430 1.76845 1.78490 1.79180 1.79695 1.81233 1.82546 1.83273 1.83592 1.83865 1.85967 1.86232 1.86789 1.87670 1.88673 1.89215 1.90075 1.91630 1.93418 1.93875 1.96293 1.97207 1.97831 1.99114 2.00278 2.01285 2.03343 2.04066 2.04558 2.04866 2.06204 2.07014 2.08532 2.09285 2.11647 2.14252 2.14656 2.16610 2.18064 2.18721 2.20456 2.21483 2.23519 2.24831 2.25223 2.25776 2.27178 2.28123 2.28988 2.30544 2.33018 2.34687 2.36632 2.38469 2.38862 2.39185 2.41992 2.42295 2.43987 2.44753 2.45587 2.46448 2.47682 2.48204 2.50035 2.50482 2.51238 2.51312 2.52327 2.53516 2.55022 2.56192 2.57235 2.57921 2.58589 2.58701 2.59070 2.60909 2.62451 2.64289 2.64875 2.66092 2.66602 2.67954 2.68238 2.69609 2.69714 2.71295 2.72811 2.73343 2.75679 2.76399 2.76875 2.78280 2.79880 2.80765 2.81572 2.81764 2.82496 2.83009 2.83804 2.84304 2.85364 2.86719 2.87009 2.87821 2.88639 2.89243 2.91185 2.91405 2.92528 2.92899 2.93200 2.93998 2.94562 2.97253 2.99530 3.00972 3.02508 3.05389 3.05834 3.07385 3.09998 3.10760 3.12147 3.13384 3.16942 3.18806 3.20605 3.21605 3.24226 3.24920 3.27441 3.28969 3.30129 3.31992 3.34623 3.35528 3.36374 3.36752 3.39651 3.40564 3.45621 3.47598 3.53596 3.55230 3.59785 3.60823 3.62194 3.65414 3.67607 3.69040 3.71194 3.76001 3.76582 3.77128 3.77320 3.77815 3.80022 3.81021 3.81292 3.81688 3.81821 3.82070 3.85186 3.85555 3.87122 3.94150 4.04061 4.05241 4.10695 4.12582 4.17753 4.21965 4.27704 4.31560 4.37430 4.43297 4.52336 4.53893 4.69120 4.73129 4.82819 4.98332 5.00619 5.04023 5.06525 5.07945 5.10977 5.12284 5.16586 5.18290 5.22363 5.28651 5.43355 5.66671 5.73375 5.75781 5.92932 6.24231 6.25953 23.51711 23.68545 23.82733 23.88152 23.89252 23.89782 23.91124 23.92791 23.96608 23.97655 23.99100 24.01351 24.05650 24.13936 24.18550 35.38169 35.41010 49.87920 49.88675 49.95828 49.98133 49.99013 50.02333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.104105 0.027634 0.043243 0.018002 0.017291 -0.103212 -0.229655 -0.245573 0.313168 1.023221 -0.253828 -0.698414 0.088002 -0.804858 -0.533512 0.074470 -0.122830 0.044473 -1.232650 0.671902 0.465273 -0.648898 -0.830155 0.153847 0.141669 0.135225 0.178566 0.140997 0.148680 0.171469 0.140050 0.150224 0.141432 0.194262 0.135100 0.148595 0.166079 0.161383 0.182234 0.175249 0.147741 -0.00000 -5.8931 4.4480 0.8796 7.4355 -137.3951 -143.8010 -138.4419 1.8727 4.0980 4.3804 2.4843 -3.9217 1.4374 1.8727 4.0980 4.3804 -280.7966 39.7697 -1.4777 6.2433 5.9163 25.3898 -2.0358 -4.3751 -16.8387 2.0632 -7182.7651 -2974.3938 -1010.4395 101.1781 203.8078 -14.2318 64.2778 -32.4195 -6.8218 -1706.4244 -1329.7474 -655.1978 -15.4051 0.8103 6.7700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2022-06-17T00:00:00.000 0 Electronic spectrum binapacryl CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.4617297 RMSD=5.662e-09 PG=C01[X(C15H18N2O6)] 0 -1.2312119612 0.0249891322 0.7111992083 0 0.3080612218 -3.5078183295 1.2299878009 0 -1.324737702 -2.6152291118 0.1087407853 0 4.6319352399 -1.8455371965 -0.4814583987 0 4.8735763312 0.301052118 -0.6941141576 0 -1.8224658499 0.3455338255 -1.4604496707 0 -0.1986756753 -2.6016613235 0.5829976368 0 4.2032317094 -0.6999905614 -0.4770240995 0 0.325759701 2.4051313221 0.106907112 0 0.8882374351 0.9938282739 0.0918089376 0 1.0594824664 3.3042489632 1.1236914227 0 0.3488128287 3.0047077273 -1.3104286279 0 0.0835538726 -0.1241623292 0.3492412627 0 2.2373372523 0.7754951613 -0.1891212672 0 0.9743261029 2.7973542435 2.5655769511 0 0.6408841413 -1.4100675175 0.3344574416 0 2.7635001763 -0.5092805278 -0.1853905496 0 1.9864518212 -1.6237122661 0.0899159838 0 -2.1699919764 0.1904803344 -0.3188675034 0 -3.5127428813 0.161628699 0.2453012146 0 -4.6340245078 0.2796624859 -0.4939054148 0 -5.980535223 0.214076563 0.1665010055 0 -4.6377645138 0.4661026204 -1.9884027804 0 -0.7159920317 2.3437024693 0.4289750521 0 0.6195893703 4.3051307487 1.0581086083 0 2.1087496223 3.4169166684 0.8272208231 0 -0.2010161303 2.3686081025 -2.0061979396 0 -0.1113038915 3.9965422204 -1.3065821837 0 1.3742400645 3.1136365018 -1.676141753 0 2.8954914767 1.6052339032 -0.4070302342 0 1.4521605971 1.8196979696 2.6749551358 0 1.468376938 3.4866737548 3.2545986776 0 -0.0676177931 2.6933589454 2.88341782 0 2.4073488384 -2.6183239793 0.1083272016 0 -3.5719173765 0.0102208161 1.3156672653 0 -5.9146390906 0.0807959859 1.2471023271 0 -6.5615941126 -0.6138229609 -0.2552912806 0 -6.5464658058 1.1286665149 -0.0437942096 0 -4.1170406264 -0.3575050288 -2.4827778464 0 -4.0950359942 1.3712850807 -2.2711822344 0 -5.6573402772 0.5268944394 -2.3723702301 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] 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 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2312,.025,.7112;.3081,-3.5078,1.23;-1.3247,-2.6152,.1087;4.6319,-1.8455,-.4815;4.8736,.3011,-.6941;-1.8225,.3455,-1.4605;-.1987,-2.6017,.583;4.2032,-.7,-.477;.3258,2.4051,.1069;.8882,.9938,.0918;1.0595,3.3042,1.1237;.3488,3.0047,-1.3104;.0836,-.1242,.3492;2.2373,.7755,-.1891;.9743,2.7974,2.5656;.6409,-1.4101,.3345;2.7635,-.5093,-.1854;1.9865,-1.6237,.0899;-2.17,.1905,-.3189;-3.5127,.1616,.2453;-4.634,.2797,-.4939;-5.9805,.2141,.1665;-4.6378,.4661,-1.9884;-.716,2.3437,.429;.6196,4.3051,1.0581;2.1088,3.4169,.8272;-.201,2.3686,-2.0062;-.1113,3.9965,-1.3066;1.3742,3.1136,-1.6761;2.8955,1.6052,-.407;1.4522,1.8197,2.675;1.4684,3.4867,3.2546;-.0676,2.6934,2.8834;2.4073,-2.6183,.1083;-3.5719,.0102,1.3157;-5.9146,.0808,1.2471;-6.5616,-.6138,-.2553;-6.5465,1.1287,-.0438;-4.117,-.3575,-2.4828;-4.095,1.3713,-2.2712;-5.6573,.5269,-2.3724; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/binapacryl/gas/C #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 binapacryl CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1197 A 1059 A 1059 1532 1197 85 85 2004.8435738887 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455411561 0.000000 3.888346 0.000000 2.709697 2.172543 0.000000 6.268795 4.938432 6.035123 0.000000 6.270531 6.249287 6.896983 2.170589 0.000000 2.273409 5.160031 3.387655 6.886110 6.739898 0.000000 2.825218 1.223315 1.221933 5.003958 5.982015 3.936792 0.000000 5.609871 5.096091 5.879601 1.223145 1.224164 6.194294 4.910884 0.000000 2.907646 6.018687 5.284710 6.079268 5.074586 3.363543 5.056646 5.001754 0.000000 2.411298 4.679410 4.233538 4.733488 4.120745 3.190252 3.788165 3.765870 1.519337 0.000000 4.021315 6.854210 6.461799 6.469870 5.183717 4.872105 6.062597 5.336608 1.542923 2.536168 0.000000 3.932198 6.990592 6.033117 6.523588 5.306890 3.436301 5.942742 5.410721 1.539111 2.510156 2.553374 0.000000 1.371812 3.503605 2.871679 4.933656 4.920743 2.669926 2.504455 4.240995 2.552394 1.401317 3.647768 3.551717 0.000000 3.661239 4.907418 4.926876 3.562214 2.725779 4.275879 4.235034 2.474811 2.529323 1.395228 3.083085 3.129416 2.395412 0.000000 3.998640 6.479422 6.373209 6.649735 5.662267 5.481091 5.869917 5.649307 2.572846 3.062621 1.530761 3.931626 3.773709 3.643003 0.000000 2.388737 2.305061 2.316686 4.096809 4.679912 3.517374 1.478692 3.721966 3.834948 2.428740 4.798218 4.720296 1.401566 2.756716 4.774042 0.000000 4.128806 4.125979 4.608169 2.316093 2.316864 4.836069 3.707150 1.481299 3.810750 2.419253 4.377257 4.409596 2.759757 1.388348 4.658626 2.363717 0.000000 3.668456 2.768865 3.456506 2.715558 3.557374 4.559541 2.444237 2.467549 4.357725 2.838591 5.119840 5.105399 2.436580 2.428374 5.167120 1.384195 1.386202 0.000000 1.403472 4.713503 2.961302 7.101973 7.054423 1.203339 3.534898 6.437075 3.363739 3.188540 4.712328 3.904798 2.371463 4.447879 5.000255 3.299941 4.984659 4.553507 0.000000 2.332620 5.388227 3.537931 8.419779 8.439922 2.408411 4.328146 7.797461 4.448209 4.481601 5.617195 5.041330 3.609132 5.799050 5.697764 4.441936 6.326677 5.783833 1.456743 0.000000 3.618877 6.460730 4.437900 9.506558 9.509733 2.973787 5.397598 8.891406 5.429369 5.598971 6.646861 5.737704 4.809316 6.895967 6.866790 5.600539 7.445870 6.913349 2.471851 1.348195 0.000000 4.784195 7.384440 5.448372 10.829884 10.888524 4.466967 6.444513 10.244938 6.676348 6.913294 7.747724 7.073160 6.076263 8.244700 7.797370 6.819769 8.780958 8.176565 3.841403 2.469607 1.501176 0.000000 4.368871 7.114160 4.986859 9.671706 9.600418 2.866911 5.977356 9.044736 5.725970 5.928109 7.085113 5.636499 5.301305 7.113379 7.594013 6.064637 7.679905 7.250309 2.992193 2.519486 1.506086 2.551502 0.000000 2.391973 5.994214 5.006408 6.854119 6.056156 2.964269 4.974732 5.855225 1.092130 2.123533 2.134851 2.143890 2.595378 3.400510 2.761891 3.992598 4.541346 4.812332 2.703655 3.552041 4.523599 5.685034 4.974876 0.000000 4.676048 7.821046 7.250730 7.503326 6.099126 5.290102 6.971303 6.344317 2.145022 3.459860 1.095249 2.715583 4.517573 4.078115 2.161409 5.760869 5.414905 6.160916 5.158311 5.908082 6.798059 7.816222 7.187429 2.454952 0.000000 4.761720 7.166356 6.977953 5.981014 4.434787 5.488286 6.450359 4.799670 2.172928 2.811021 1.096153 2.799435 4.107204 2.833124 2.166254 5.069243 4.107202 5.095735 5.480058 6.522017 7.553327 8.725323 7.883558 3.047877 1.749237 0.000000 3.733377 6.727886 5.529408 6.590999 5.634522 2.649485 5.604241 5.581404 2.178082 2.734616 3.501498 1.091343 3.441363 3.432979 4.739871 4.523920 4.515079 5.011719 3.386472 4.572476 5.128575 6.539531 4.827482 2.489154 3.716650 3.802924 0.000000 4.593351 7.932558 6.869576 7.570273 6.235447 4.035048 6.863996 6.431237 2.172916 3.459895 2.785003 1.093370 4.445214 4.140046 4.196458 5.700020 5.461136 6.159387 4.438455 5.355809 5.910215 7.136168 5.780807 2.471778 2.494232 3.133324 1.774170 0.000000 4.693348 7.309308 6.579528 6.052541 4.595690 4.234129 6.343690 4.897431 2.186448 2.802755 2.823911 1.094126 4.031301 2.902253 4.272253 5.004420 4.156671 5.092763 4.790471 6.024027 6.747469 8.117604 6.576560 3.064863 3.076570 2.626463 1.773538 1.767184 0.000000 4.558211 5.959692 5.990715 3.863754 2.386656 4.995564 5.315260 2.651253 2.739980 2.156786 2.932693 3.043062 3.386702 1.081257 3.734758 3.837330 2.130192 3.391077 5.260078 6.601136 7.645803 9.002672 7.781279 3.779822 3.823062 2.329063 3.567693 3.945677 2.490006 0.000000 3.778598 5.637315 5.827967 5.788598 5.036169 5.477035 5.162360 4.883871 2.864678 2.769966 2.182775 4.301733 3.325751 3.147983 1.093664 4.070317 3.914758 4.338775 4.973662 5.770847 7.032427 8.007205 7.788858 3.165421 3.079731 2.529098 4.994746 4.799553 4.540087 3.409961 0.000000 5.073453 7.373486 7.411554 7.238694 6.110311 6.551953 6.854512 6.239599 3.518987 4.068670 2.177439 4.724954 4.837042 4.449831 1.092702 5.761080 5.429413 6.033213 6.072255 6.702488 7.847006 8.702444 8.596387 3.749933 2.492966 2.511395 5.631423 4.853836 4.945727 4.357063 1.764953 0.000000 3.632173 6.428807 6.120481 7.349134 6.552653 5.240321 5.774630 6.406836 2.819013 3.405164 2.177195 4.225956 3.792536 4.293194 1.094297 4.882344 5.262102 5.537144 4.575916 5.023764 6.171249 6.963553 7.041417 2.562604 2.530181 3.080269 4.902204 4.388200 4.800539 4.559724 1.765352 1.768164 0.000000 4.537586 2.540931 3.732088 2.427721 3.904990 5.397856 2.648953 2.692180 5.437657 3.918624 6.158293 6.153773 3.417441 3.411068 6.117287 2.152073 2.158976 1.080160 5.387386 6.541742 7.638190 8.853388 7.971423 5.871949 7.213348 6.085236 6.012011 7.218174 6.091553 4.282793 5.214979 6.931933 6.483869 0.000000 2.417540 5.238146 3.660529 8.600971 8.686206 3.298460 4.328683 8.010686 4.731658 4.728456 5.686593 5.588869 3.783452 6.049585 5.477108 4.552767 6.531506 5.921796 2.160924 1.082640 2.115472 2.676487 3.501534 3.793108 6.006773 6.641847 5.287698 5.894302 6.560990 6.880344 5.510284 6.422597 4.683715 6.642179 0.000000 4.714318 7.183345 5.443493 10.859508 10.963687 4.913940 6.348925 10.293374 6.756120 6.960421 7.684026 7.370282 6.068483 8.306628 7.521696 6.784577 8.815346 8.165272 4.060379 2.603698 2.170398 1.090782 3.499623 5.728526 7.783114 8.699469 6.961576 7.452052 8.418506 9.092770 7.702745 8.374901 6.609892 8.822559 2.344787 0.000000 5.454829 7.600883 5.618079 11.263364 11.480100 4.983183 6.718702 10.767454 7.528673 7.629221 8.679498 7.871518 6.690532 8.908186 8.739767 7.270316 9.325942 8.614414 4.465100 3.185500 2.137938 1.095881 2.805537 6.586823 8.802870 9.622554 7.239995 7.997932 8.882017 9.715128 8.872916 9.675424 7.934776 9.197401 3.434459 1.777142 0.000000 5.480880 8.372816 6.427011 11.575582 11.468445 4.993634 7.389361 10.912730 6.991392 7.437162 7.996664 7.257325 6.758788 8.792101 8.133612 7.631923 9.454014 8.966836 4.484349 3.197220 2.140290 1.095891 2.804217 5.974466 7.915583 8.994860 6.756716 7.157559 8.327199 9.460952 8.476270 8.982054 7.279581 9.707413 3.456442 1.778666 1.755343 0.000000 4.321550 6.579561 4.428345 9.097478 9.190441 2.608542 5.457912 8.565470 5.837560 5.788558 7.294618 5.711631 5.071467 6.850012 7.833329 5.628725 7.255540 6.743490 2.962059 2.842022 2.151480 3.289072 1.092653 5.228954 7.530851 7.997676 4.795213 6.032171 6.546270 7.572099 7.896735 8.882122 7.382523 7.375146 3.854941 4.163589 3.317113 3.749594 0.000000 4.348402 7.446550 5.406559 9.471594 9.168890 2.621837 6.253980 8.739018 5.125191 5.528039 6.467656 4.831036 5.153988 6.692451 7.150269 6.078998 7.411246 7.178390 2.985235 2.852196 2.154266 3.291890 1.092645 4.433326 6.474513 7.229915 4.028432 4.867499 5.770861 7.238596 7.445585 8.121619 6.673671 7.991249 3.871904 4.165891 3.753449 3.321089 1.741830 0.000000 5.417649 8.052447 5.899178 10.727216 10.666197 3.945979 6.951193 10.115753 6.743299 7.009622 8.065473 6.583400 6.386620 8.194773 8.574224 7.123649 8.761683 8.313574 4.060991 3.403663 2.153353 2.578406 1.091174 5.963661 8.089691 8.882666 5.770396 6.628188 7.524566 8.841737 8.814297 9.549812 7.972570 9.004747 4.268203 3.655925 2.569228 2.564165 1.779572 1.778772 0.000000 C15H18N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1203,-.1097,.7686;.6623,-3.5308,1.2557;-1.0788,-2.7607,.2092;4.7795,-1.6339,-.7034;4.8747,.5195,-.9587;-1.8415,.136,-1.3733;.0671,-2.6692,.6235;4.2806,-.5172,-.6926;.2511,2.3515,.05;.8995,.9777,.0254;.9783,3.3118,1.0142;.1635,2.9267,-1.3748;.1809,-.1834,.3404;2.2434,.8385,-.3228;.9995,2.8257,2.4655;.8163,-1.4323,.3145;2.8486,-.411,-.3286;2.1583,-1.5664,.0027;-2.1193,-.0205,-.213;-3.4268,-.1227,.4212;-4.5899,-.0871,-.2598;-5.8938,-.2245,.4712;-4.6822,.0728,-1.7545;-.7668,2.2313,.4271;.4737,4.2823,.9577;2.0018,3.4841,.6615;-.3804,2.2458,-2.0318;-.3571,3.8881,-1.3608;1.1599,3.0926,-1.7953;2.8361,1.7035,-.5866;1.5427,1.8815,2.5635;1.4841,3.5561,3.1179;-.0162,2.6629,2.839;2.6411,-2.5326,.013;-3.4212,-.2589,1.4952;-5.7642,-.3347,1.5486;-6.4427,-1.094,.0921;-6.5261,.6495,.278;-4.137,-.7254,-2.2639;-4.2126,1.0048,-2.0781;-5.722,.0636,-2.0853; 0.3725168 0.1673904 0.1345931 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= 1059 RedAO= T EigKep= 1.64D-06 NBF= 1059 NBsUse= 1053 1.00D-06 EigRej= 9.66D-07 NBFU= 1053 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= 1163 1163 1163 1163 1163 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46643914615 -1143.54035809049 -0.073918944338 -1143.53990039536 0.000457695129 -1143.54091533823 -0.001014942870 -1143.54095163517 -0.000036296936 -1143.54095462284 -0.000002987677 -1143.54095680108 -0.000002178233 -1143.54095702611 -0.000000225032 -1143.54095708069 -0.000000054577 -1143.54095708254 -0.000000001854 -1143.54095708281 -0.000000000276 -1143.54095708290 -0.000000000084 -1143.54095708301 -0.000000000115 -1143.54095708 13 1.138661883711e+03 -6.680337377786e+03 2.393336504259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243827536 LenY= 4242393530 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. 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0.46532 0.47001 0.47382 0.47525 0.48139 0.48537 0.49392 0.49708 0.50144 0.50418 0.50565 0.51010 0.51876 0.52225 0.52431 0.53074 0.53485 0.54002 0.54369 0.54645 0.55554 0.55708 0.56009 0.56123 0.56579 0.56809 0.57491 0.58106 0.58290 0.58514 0.59020 0.59186 0.60185 0.60880 0.61034 0.61499 0.61995 0.62363 0.62691 0.63026 0.63292 0.63510 0.63777 0.64140 0.64307 0.64981 0.65206 0.65798 0.66027 0.66397 0.66814 0.67206 0.67291 0.67940 0.68547 0.68770 0.69204 0.69921 0.70081 0.70368 0.70945 0.71286 0.71807 0.72059 0.72835 0.73206 0.73349 0.74005 0.74232 0.74498 0.74816 0.75104 0.75770 0.77090 0.77617 0.77735 0.78306 0.78672 0.79499 0.79768 0.80035 0.81477 0.81836 0.82482 0.83453 0.83796 0.84010 0.84714 0.85485 0.85998 0.86365 0.87107 0.87693 0.88358 0.88729 0.89635 0.89816 0.90360 0.90934 0.91286 0.92212 0.92305 0.93241 0.94601 0.95133 0.95504 0.95981 0.96301 0.96663 0.97465 0.98329 0.98605 0.99728 0.99998 1.00377 1.00804 1.01462 1.02093 1.02577 1.03593 1.03706 1.04036 1.04437 1.04958 1.05443 1.06008 1.06152 1.06429 1.06822 1.07227 1.07519 1.08029 1.08445 1.09174 1.09786 1.10034 1.10394 1.10826 1.11259 1.11766 1.11824 1.12258 1.12851 1.13216 1.13921 1.14643 1.14796 1.14946 1.15663 1.15838 1.16159 1.16533 1.17222 1.17516 1.17746 1.18717 1.19100 1.19396 1.19619 1.20081 1.20358 1.20906 1.21669 1.22569 1.22979 1.23242 1.23490 1.23667 1.23897 1.24384 1.24794 1.25023 1.25970 1.26172 1.26795 1.27244 1.27955 1.28089 1.28318 1.29414 1.29787 1.30086 1.30579 1.31538 1.31929 1.32387 1.33290 1.33564 1.34316 1.34741 1.35047 1.35512 1.36180 1.36938 1.37471 1.37654 1.38092 1.38492 1.38586 1.39375 1.40007 1.40743 1.41533 1.41929 1.42335 1.42517 1.43453 1.43769 1.44155 1.44522 1.44885 1.46080 1.46599 1.46677 1.47124 1.48154 1.48484 1.48660 1.49484 1.50261 1.50510 1.51459 1.51768 1.52077 1.53094 1.53130 1.54160 1.54265 1.54953 1.55404 1.55943 1.56343 1.57405 1.57989 1.58457 1.58735 1.59417 1.59948 1.61387 1.61482 1.62533 1.63930 1.64234 1.64840 1.65413 1.66256 1.67295 1.67661 1.68782 1.69189 1.69759 1.70364 1.70639 1.71195 1.72266 1.73328 1.73694 1.75151 1.75450 1.76913 1.78478 1.78739 1.79426 1.80156 1.82132 1.82531 1.83018 1.83201 1.84568 1.85569 1.85942 1.87062 1.88445 1.89161 1.91243 1.92835 1.93123 1.94478 1.95424 1.96473 1.97295 1.97505 1.99042 1.99374 1.99947 2.00608 2.01524 2.01969 2.03251 2.04096 2.04557 2.05440 2.05705 2.06007 2.07462 2.09637 2.10468 2.10810 2.11621 2.12789 2.13164 2.14722 2.15218 2.17159 2.17427 2.17922 2.18490 2.20403 2.21029 2.21667 2.23173 2.24434 2.25024 2.25725 2.26755 2.28672 2.28961 2.30236 2.31690 2.32286 2.34371 2.35196 2.35400 2.36774 2.37637 2.38640 2.39686 2.41143 2.41876 2.43573 2.46545 2.47179 2.48156 2.49146 2.50726 2.50843 2.53644 2.54489 2.56459 2.56970 2.58807 2.59330 2.60220 2.62428 2.64587 2.66620 2.67872 2.69139 2.69584 2.70844 2.71098 2.71886 2.72956 2.73949 2.75070 2.75628 2.76604 2.78093 2.78756 2.80128 2.80946 2.81698 2.82252 2.82437 2.84049 2.84561 2.85110 2.86358 2.87358 2.88205 2.89316 2.90313 2.90763 2.91286 2.91686 2.92787 2.93726 2.93965 2.94022 2.95663 2.96021 2.96567 2.96785 2.97281 2.99201 2.99913 3.00923 3.01266 3.02943 3.03306 3.04280 3.05090 3.06823 3.08148 3.08567 3.09461 3.10670 3.10935 3.11853 3.12999 3.14046 3.14648 3.15121 3.15576 3.17061 3.17531 3.17813 3.18369 3.18490 3.19630 3.20330 3.20691 3.21510 3.21770 3.22309 3.23230 3.24434 3.24922 3.25719 3.26143 3.26827 3.28396 3.28597 3.30414 3.30922 3.31169 3.32309 3.32993 3.33661 3.33744 3.34871 3.35516 3.35757 3.36052 3.37743 3.38529 3.38860 3.39082 3.39943 3.40998 3.41893 3.41969 3.43136 3.43536 3.44210 3.44662 3.45637 3.46097 3.46835 3.47769 3.48569 3.49230 3.51019 3.53295 3.53310 3.54438 3.54854 3.56166 3.57487 3.58208 3.58262 3.59145 3.59876 3.60344 3.61205 3.62625 3.63002 3.64236 3.65080 3.66135 3.66710 3.67408 3.67594 3.68688 3.69742 3.70596 3.70866 3.72693 3.73085 3.73528 3.75493 3.76437 3.77840 3.78956 3.79674 3.80354 3.81783 3.83277 3.84011 3.84693 3.87958 3.88601 3.88873 3.89159 3.90535 3.90724 3.92249 3.93391 3.94571 3.95170 3.96564 3.97516 3.98107 3.99532 4.01786 4.02656 4.04436 4.04745 4.06549 4.07144 4.08219 4.09498 4.10493 4.11619 4.12004 4.13329 4.13552 4.14567 4.15338 4.17301 4.18821 4.19452 4.21328 4.21835 4.23095 4.25347 4.27059 4.27530 4.28254 4.28999 4.29907 4.30710 4.30866 4.31787 4.32456 4.33077 4.33595 4.34196 4.35574 4.36291 4.37090 4.37744 4.38786 4.38948 4.39329 4.40174 4.40579 4.41060 4.42378 4.43167 4.44793 4.45528 4.45803 4.46542 4.48151 4.48344 4.49557 4.51018 4.52527 4.52616 4.54915 4.55639 4.56357 4.56791 4.57272 4.57977 4.59479 4.60226 4.62002 4.62549 4.64353 4.64921 4.65764 4.66404 4.67745 4.68504 4.69922 4.70742 4.74003 4.75889 4.76899 4.77706 4.78899 4.79089 4.81391 4.81605 4.83119 4.84276 4.85090 4.85690 4.87583 4.91718 4.91883 4.95028 4.96801 5.01545 5.01652 5.02515 5.04223 5.04474 5.06041 5.07623 5.08036 5.08279 5.09600 5.11320 5.12622 5.12684 5.14633 5.15004 5.16466 5.19509 5.22350 5.26284 5.30431 5.33416 5.36905 5.39684 5.40049 5.40506 5.41974 5.42918 5.44022 5.44856 5.46565 5.47702 5.48386 5.51072 5.52367 5.53168 5.53428 5.55143 5.56492 5.58129 5.60990 5.61727 5.62994 5.65443 5.66121 5.67271 5.68984 5.70175 5.71631 5.73785 5.74771 5.75950 5.76708 5.77360 5.79128 5.79299 5.80338 5.81739 5.82946 5.84222 5.84724 5.85401 5.86798 5.89239 5.91822 5.92289 5.95739 5.98739 6.03329 6.06825 6.18713 6.24315 6.26169 6.32486 6.35747 6.36025 6.43777 6.46505 6.47232 6.49762 6.59952 6.77679 6.86062 6.92838 6.99731 7.04173 7.10055 7.11102 7.12581 7.13632 7.14177 7.15411 7.17200 7.18010 7.19338 7.20535 7.24447 7.25692 7.25953 7.28843 7.29300 7.29720 7.31272 7.32969 7.36346 7.36496 7.38612 7.40560 7.41139 7.43343 7.44982 7.46529 7.47975 7.48847 7.50280 7.52783 7.53265 7.55771 7.56891 7.59308 7.62166 7.65704 7.67674 7.68466 7.69788 7.70406 7.73652 7.75603 7.76982 7.81488 7.81935 7.83864 7.84814 7.86788 7.87751 7.94505 7.97161 7.98081 7.99802 8.00500 8.03713 8.05349 8.06820 8.07746 8.08982 8.09365 8.10648 8.13025 8.13898 8.19975 8.26097 8.28408 8.31885 8.35788 8.36869 8.41394 8.47097 8.50410 8.53547 8.54618 8.59603 8.66642 8.72209 8.90430 9.35795 10.29604 10.33003 10.38003 10.40614 10.73859 10.75890 11.16625 11.19145 11.22017 11.24422 14.28992 14.29234 14.31251 14.33660 14.34577 14.35020 14.35720 14.37869 14.43692 14.45593 14.50265 14.53484 14.58758 14.58798 14.59409 14.60489 14.63014 14.66499 14.67125 14.70856 14.83977 14.88500 14.89001 14.94535 14.96683 14.97966 15.12329 15.20057 15.42061 15.42719 24.14935 24.25373 24.31764 24.36572 24.42910 24.47318 24.52842 24.54378 24.94850 24.96773 25.15417 25.35141 25.39730 25.67568 25.77137 36.15210 36.15971 50.26706 50.33176 50.34575 50.50809 50.52100 50.52362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.540749 -0.377457 -0.342497 -0.389065 -0.404663 -0.645375 -0.075985 -0.027900 -0.320755 1.312792 -0.003152 -0.542480 0.447905 -0.411506 -0.592169 0.332142 0.367978 -0.086770 0.220563 -0.263993 0.559262 -0.532308 -0.543672 0.164319 0.128270 0.152953 0.167425 0.147962 0.163577 0.171309 0.158297 0.140693 0.155974 0.201174 0.130751 0.138134 0.173233 0.170619 0.183897 0.177248 0.134020 -0.00000 -5.7943 4.3172 0.9240 7.2846 -136.2305 -142.9362 -137.9064 1.8948 3.8286 4.1990 2.7938 -3.9118 1.1180 1.8948 3.8286 4.1990 -271.4271 36.0474 -1.4422 7.4013 4.6187 24.4535 -1.2264 -4.9775 -16.0427 1.6789 -7128.0118 -2958.4954 -1008.7966 97.1687 190.6041 -16.7837 59.7723 -32.7895 -8.2253 -1693.8838 -1327.2239 -652.4540 -15.4906 0.3327 5.9169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 APULGAR 2022-06-17T00:00:00.000 0 Single Point binapacryl CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.5409571 RMSD=4.311e-09 Dipole=-2.1860115,1.8329175,0.2750949 Quadrupole=1.9106359,-3.1471251,1.2364892,0.8899734,3.1041518,2.931733 PG=C01 [X(C15H18N2O6)] 0 -1.2312119612 0.0249891322 0.7111992083 0 0.3080612218 -3.5078183295 1.2299878009 0 -1.324737702 -2.6152291118 0.1087407853 0 4.6319352399 -1.8455371965 -0.4814583987 0 4.8735763312 0.301052118 -0.6941141576 0 -1.8224658499 0.3455338255 -1.4604496707 0 -0.1986756753 -2.6016613235 0.5829976368 0 4.2032317094 -0.6999905614 -0.4770240995 0 0.325759701 2.4051313221 0.106907112 0 0.8882374351 0.9938282739 0.0918089376 0 1.0594824664 3.3042489632 1.1236914227 0 0.3488128287 3.0047077273 -1.3104286279 0 0.0835538726 -0.1241623292 0.3492412627 0 2.2373372523 0.7754951613 -0.1891212672 0 0.9743261029 2.7973542435 2.5655769511 0 0.6408841413 -1.4100675175 0.3344574416 0 2.7635001763 -0.5092805278 -0.1853905496 0 1.9864518212 -1.6237122661 0.0899159838 0 -2.1699919764 0.1904803344 -0.3188675034 0 -3.5127428813 0.161628699 0.2453012146 0 -4.6340245078 0.2796624859 -0.4939054148 0 -5.980535223 0.214076563 0.1665010055 0 -4.6377645138 0.4661026204 -1.9884027804 0 -0.7159920317 2.3437024693 0.4289750521 0 0.6195893703 4.3051307487 1.0581086083 0 2.1087496223 3.4169166684 0.8272208231 0 -0.2010161303 2.3686081025 -2.0061979396 0 -0.1113038915 3.9965422204 -1.3065821837 0 1.3742400645 3.1136365018 -1.676141753 0 2.8954914767 1.6052339032 -0.4070302342 0 1.4521605971 1.8196979696 2.6749551358 0 1.468376938 3.4866737548 3.2545986776 0 -0.0676177931 2.6933589454 2.88341782 0 2.4073488384 -2.6183239793 0.1083272016 0 -3.5719173765 0.0102208161 1.3156672653 0 -5.9146390906 0.0807959859 1.2471023271 0 -6.5615941126 -0.6138229609 -0.2552912806 0 -6.5464658058 1.1286665149 -0.0437942096 0 -4.1170406264 -0.3575050288 -2.4827778464 0 -4.0950359942 1.3712850807 -2.2711822344 0 -5.6573402772 0.5268944394 -2.3723702301