Gaussian 16 GINC-DEPAZ16 APULGAR Optimization Imiprothrin_RR CONF290 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1557,.6908,.0764;-.9227,2.6381,.2235;2.1783,-.0162,-2.5516;3.0406,.2875,1.9153;2.3934,.4274,-.3038;3.9602,-1.0267,.2601;-3.087,.7793,1.6005;-3.5131,1.1742,.228;-2.1349,.5812,.4307;-3.6381,-.4913,2.2017;-2.8255,1.8576,2.6233;-4.5489,.4244,-.5285;-.9459,1.4346,.2421;-4.541,.2207,-1.8467;-5.6489,-.5242,-2.5281;-3.4515,.7121,-2.7504;1.3641,1.3982,-.1492;2.6732,-.2268,-1.4813;3.1297,-.0801,.7755;3.7359,-1.2525,-1.1404;4.7833,-1.876,1.0786;4.32,-3.2616,1.0821;3.9374,-4.3978,1.0538;-3.4954,2.2467,.0482;-2.0009,-.4487,.1199;-3.8014,-1.2696,1.4563;-2.9519,-.888,2.9515;-4.5925,-.3001,2.6967;-2.4662,2.7829,2.1793;-3.7485,2.084,3.1603;-2.0894,1.5284,3.359;-5.3897,.0446,.0455;-6.4004,-.8773,-1.8229;-6.1502,.1076,-3.2653;-5.2634,-1.3902,-3.072;-2.9388,-.1243,-3.2322;-3.8672,1.3238,-3.5546;-2.704,1.3097,-2.2343;1.2984,1.9991,-1.0564;1.6054,2.0423,.6957;3.3653,-2.2613,-1.3481;4.6329,-1.0905,-1.7448;4.7759,-1.4737,2.0926;5.8196,-1.8404,.7298;3.5935,-5.4043,1.043; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500883/Gau-2468359.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500883/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Imiprothrin_RR CONF290 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 42 43 44 45 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3395 1.4183 1.2038 1.1979 1.2009 1.4233 1.3757 1.4017 1.3607 1.4363 1.4383 1.4903 1.5213 1.5099 1.509 1.514 1.4857 1.0877 1.4757 1.084 1.09 1.0911 1.092 1.0873 1.0916 1.0916 1.3339 1.0865 1.4989 1.4983 1.0894 1.0927 1.0928 1.093 1.0926 1.0874 1.0901 1.0895 1.5157 1.0947 1.0937 1.461 1.0909 1.094 1.1992 1.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.3212 124.3596 122.9001 112.3375 112.5402 122.9917 123.4722 119.0299 118.9716 115.1537 120.3872 113.2477 122.3142 114.1316 120.3398 113.1728 115.1404 121.8146 114.9337 119.3276 116.5053 114.4079 112.5355 110.4899 110.6248 107.729 107.7053 107.5659 112.8676 109.5773 110.9877 107.6859 108.0006 107.5263 125.177 116.5435 118.2495 122.5047 110.9313 126.5623 121.3801 123.3891 115.2301 112.132 111.0046 111.0588 107.9125 107.984 106.5127 110.8539 110.5421 113.1898 106.4111 107.9019 107.6495 107.0543 110.8497 111.1179 109.217 109.1075 109.4357 126.6627 127.5597 105.7764 125.523 128.1522 106.3101 102.8545 112.5018 112.7933 110.0971 110.5237 108.02 112.3286 107.8971 109.9564 110.2063 109.3944 106.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 179.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6932 178.4851 180.7832 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -1.1107 178.4484 -179.6804 -60.6518 61.2725 83.2072 -36.8714 -156.4544 -88.943 150.9785 31.3954 5.937 -174.439 178.8153 -1.5606 -4.5773 176.7267 -177.5759 3.7281 176.8567 -4.4929 7.927 -173.4226 3.4973 -114.9284 122.5728 172.3652 53.9395 -68.5593 109.4552 -12.2145 -128.4683 -58.2698 -179.9394 63.8068 5.2687 151.7998 -140.1446 6.3865 -142.1857 3.3711 -0.8464 144.7104 34.0158 154.4809 -86.5137 -34.6117 85.8534 -155.1412 -178.702 -58.2369 60.7685 -30.4122 89.5833 -151.8122 40.2684 160.264 -81.1316 -177.7152 -57.7196 60.8849 135.9843 -8.0938 -5.8271 -149.9052 -144.1533 37.8836 -71.4851 110.5517 69.6233 -108.3399 128.4779 -51.985 -162.0361 17.501 -17.244 162.2931 -178.6051 1.0992 -0.6736 179.0307 -1.5682 119.217 -122.4831 178.7047 -60.5101 57.7898 117.4259 -124.8244 -3.9761 -62.8532 54.8965 175.7448 178.5369 -61.364 57.8914 -1.0827 119.0164 -121.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 1912.2418692360 45 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= 638 RedAO= T EigKep= 1.53D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 18 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00168 0.00281 0.00643 0.00780 0.00795 0.01020 0.01130 0.01239 0.01395 0.01401 0.01464 0.01676 0.01778 0.01796 0.02053 0.02130 0.02344 0.02494 0.02510 0.02839 0.02988 0.03306 0.03691 0.04414 0.04533 0.04714 0.05168 0.05480 0.05591 0.05612 0.05833 0.05915 0.06931 0.06985 0.07078 0.07129 0.07243 0.07331 0.07391 0.07537 0.08035 0.08344 0.08600 0.08643 0.09739 0.10101 0.10539 0.11454 0.12144 0.13722 0.15141 0.15881 0.15975 0.15989 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16014 0.16027 0.16051 0.16111 0.16122 0.16422 0.18478 0.18913 0.21971 0.22342 0.22832 0.23285 0.23662 0.23922 0.24159 0.24781 0.24944 0.24985 0.24993 0.25139 0.25260 0.25469 0.26487 0.27631 0.30200 0.31091 0.31454 0.31670 0.32621 0.32746 0.33934 0.34284 0.34336 0.34393 0.34467 0.34487 0.34506 0.34533 0.34597 0.34613 0.34676 0.34709 0.34740 0.34793 0.34830 0.34863 0.34914 0.35062 0.35131 0.35212 0.35286 0.35497 0.35662 0.36850 0.37937 0.38145 0.39263 0.40254 0.43997 0.45549 0.47150 0.50739 0.55135 0.59801 1.01147 1.04851 1.05370 1.06812 -1.88731756e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.57083 2.72314 2.28974 2.27815 2.28392 2.70293 2.61918 2.67823 2.59172 2.74441 2.74909 2.83322 2.90652 2.86910 2.86682 2.89749 2.81784 2.05536 2.78705 2.04566 2.06330 2.06714 2.06951 2.05857 2.06882 2.06865 2.53057 2.05528 2.84710 2.84668 2.06373 2.07185 2.07196 2.07163 2.07151 2.05910 2.05830 2.05752 2.88210 2.06963 2.06709 2.76919 2.06471 2.07001 2.27017 2.00909 2.00946 2.17245 2.14456 1.96034 1.95876 2.13009 2.16202 2.07949 2.07388 2.00743 2.09215 1.98163 2.14990 1.98549 2.10288 1.94720 2.01679 2.12721 2.01626 2.07110 2.04116 1.99452 1.96066 1.92384 1.92445 1.88666 1.88407 1.88183 1.95664 1.91003 1.93149 1.89263 1.88911 1.88202 2.18330 2.03258 2.06697 2.13380 1.93431 2.21503 2.12227 2.15107 2.00984 1.95618 1.93325 1.93262 1.88856 1.89008 1.85977 1.92785 1.92678 1.97192 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0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00007 -0.00002 -0.00002 0.00003 0.00002 0.00004 -0.00007 -0.00010 -0.00007 0.00020 0.00019 0.00021 0.00028 0.00027 0.00030 0.00003 0.00003 -0.00004 -0.00005 -0.00001 -0.00003 0.00006 0.00005 -0.00004 -0.00003 0.00004 0.00006 -0.00000 -0.00000 -0.00001 -0.00010 -0.00010 -0.00011 -0.00002 0.00000 -0.00002 0.00008 0.00010 0.00009 0.00006 0.00011 0.00001 0.00007 0.00008 0.00007 0.00006 0.00005 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 -0.00010 -0.00018 -0.00017 -0.00017 -0.00021 -0.00020 -0.00020 -0.00024 -0.00023 -0.00023 -0.00008 -0.00003 -0.00001 0.00004 -0.00023 -0.00025 -0.00021 -0.00023 -0.00029 -0.00031 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00011 0.00003 0.00013 -0.00012 -0.00012 -0.00012 -0.00021 -0.00021 -0.00022 -0.00070 -0.00070 -0.00066 -0.00060 -0.00060 -0.00057 0.00002 0.00002 0.00004 0.00003 0.00002 0.00005 2.57078 2.72307 2.28976 2.27815 2.28392 2.70295 2.61920 2.67820 2.59174 2.74441 2.74909 2.83325 2.90649 2.86910 2.86684 2.89747 2.81783 2.05536 2.78705 2.04567 2.06330 2.06714 2.06950 2.05857 2.06881 2.06865 2.53055 2.05528 2.84711 2.84668 2.06373 2.07185 2.07196 2.07163 2.07150 2.05910 2.05830 2.05752 2.88208 2.06963 2.06709 2.76919 2.06471 2.07001 2.27017 2.00910 2.00946 2.17245 2.14456 1.96034 1.95875 2.13006 2.16204 2.07955 2.07383 2.00741 2.09214 1.98164 2.14995 1.98550 2.10290 1.94715 2.01677 2.12723 2.01626 2.07110 2.04116 1.99448 1.96065 1.92384 1.92442 1.88666 1.88409 1.88185 1.95662 1.91002 1.93147 1.89265 1.88912 1.88203 2.18324 2.03261 2.06698 2.13380 1.93433 2.21502 2.12228 2.15105 2.00985 1.95618 1.93324 1.93262 1.88856 1.89009 1.85977 1.92782 1.92678 1.97191 1.85910 1.88707 1.88703 1.87147 1.91617 1.91788 1.90961 1.90973 1.93777 2.21121 2.22563 1.84633 2.18806 2.23903 1.85585 1.79861 1.95832 1.96636 1.91450 1.92454 1.89952 1.96916 1.86364 1.91058 1.92566 1.91453 1.87753 3.13927 3.13935 3.11619 3.15728 -0.00271 3.12992 -3.12080 -1.04778 1.08828 1.48846 -0.58880 -2.71537 -1.52815 2.67779 0.55121 0.09826 -3.04922 3.12643 -0.02106 -0.06107 3.10295 -3.09134 0.07269 3.06756 -0.09733 0.18687 -2.97803 0.08324 -1.97487 2.15717 2.95833 0.90023 -1.25092 1.84071 -0.27769 -2.30529 -1.00916 -3.12756 1.12802 0.09234 2.68104 -2.45550 0.13320 -2.49486 0.06136 -0.03534 2.52089 0.59472 2.69990 -1.50760 -0.60823 1.49696 -2.71055 -3.11098 -1.00579 1.06990 -0.56788 1.53275 -2.67880 0.66694 2.76757 -1.44398 3.13581 -1.04674 1.02490 2.35102 -0.15309 -0.10000 -2.60411 -2.60471 0.56570 -1.32655 1.84386 1.09872 -2.01405 2.33590 -0.81517 -2.74738 0.38473 -0.22698 2.90514 -3.11440 0.02859 -0.00215 3.14084 -0.01116 2.09998 -2.12382 3.12914 -1.04290 1.01649 2.10640 -2.12523 -0.00982 -1.03388 1.01768 3.13309 3.10032 -1.09423 0.99751 -0.03532 2.05331 -2.13813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001354 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.391316e-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 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3604 1.441 1.2117 1.2055 1.2086 1.4303 1.386 1.4173 1.3715 1.4523 1.4548 1.4993 1.5381 1.5183 1.5171 1.5333 1.4911 1.0876 1.4748 1.0825 1.0919 1.0939 1.0951 1.0893 1.0948 1.0947 1.3391 1.0876 1.5066 1.5064 1.0921 1.0964 1.0964 1.0963 1.0962 1.0896 1.0892 1.0888 1.5251 1.0952 1.0939 1.4654 1.0926 1.0954 1.2013 1.0632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.1334 124.4722 122.8743 112.319 112.2285 122.0452 123.8747 119.1462 118.8244 115.0171 119.8712 113.5393 123.1804 113.7603 120.4861 111.5663 115.5536 121.8799 115.5229 118.6651 116.9498 114.2775 112.3376 110.2279 110.2626 108.0975 107.9491 107.821 112.107 109.4368 110.6661 108.4398 108.2381 107.8318 125.0936 116.4581 118.4284 122.2578 110.828 126.9119 121.5971 123.2474 115.1554 112.0811 110.7671 110.7311 108.2063 108.2935 106.5567 110.4577 110.3961 112.9828 106.518 108.1212 108.1171 107.2278 109.7867 109.8852 109.4144 109.4193 111.0265 126.6938 127.5184 105.7868 125.3658 128.2873 106.3326 103.0527 112.2039 112.6651 109.6929 110.2686 108.8336 112.8253 106.7795 109.4682 110.3324 109.6944 107.5734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 7 7 7 -1 -1 -2 179.863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8731 178.5456 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 -0.1567 179.3291 -178.8048 -60.0277 62.3579 85.271 -33.7462 -155.5914 -87.5724 153.4104 31.5652 5.6278 -174.7093 179.1334 -1.2036 -3.4984 177.7877 -177.1242 4.162 175.7609 -5.5754 10.7044 -170.6319 4.7694 -113.1514 123.5976 169.5058 51.5849 -71.6661 105.4658 -15.9107 -132.0826 -57.8256 -179.2021 64.6259 5.2877 153.6061 -140.6906 7.6278 -142.9499 3.5121 -2.0283 144.4337 34.0819 154.7004 -86.3718 -34.842 85.7765 -155.2957 -178.2401 -57.6216 61.3062 -32.5268 87.8298 -153.474 38.2249 158.5815 -82.7223 179.6827 -59.9608 58.7354 134.708 -8.7696 -5.7292 -149.2068 -149.2261 32.4263 -75.9935 105.659 62.9686 -115.3789 133.8391 -46.7047 -157.4138 22.0424 -13.0034 166.4528 -178.4423 1.6317 -0.1246 179.9494 -0.6329 120.3266 -121.6787 179.2987 -59.7418 58.2529 120.7277 -121.7265 -0.5243 -59.2027 58.3431 179.5453 177.6341 -62.696 57.1506 -2.0251 117.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0451556851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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2.763682 2.706907 1.091853 3.494184 2.752099 4.132267 3.798116 4.560004 4.795819 6.097012 7.364719 7.168453 8.170309 8.743750 8.480221 8.446965 3.815556 2.413930 0.000000 4.610684 4.887741 7.824266 6.308901 6.568322 7.680573 2.156425 3.478202 3.045018 1.093885 2.778625 4.087326 4.115902 5.263266 6.217052 6.060649 5.882065 7.434681 6.692729 8.134352 8.260485 8.120334 8.204252 4.318668 3.044974 1.769392 0.000000 5.587465 5.309276 8.754005 7.815173 7.774559 9.143171 2.157802 3.082997 3.477336 1.095136 2.807994 3.340293 4.746277 4.634865 5.411259 5.727645 6.894316 8.565208 8.120474 9.443847 9.852059 9.729940 9.794104 3.855735 3.687975 1.768741 1.768942 0.000000 3.981390 2.418064 7.207534 6.166537 5.986748 7.831481 2.175320 2.744126 2.816922 3.490511 1.089350 4.172673 2.775553 5.205602 6.595941 5.405005 4.692037 7.032275 6.538917 8.193958 8.823649 9.271997 9.787629 2.429749 3.845588 4.335337 3.781806 3.805933 0.000000 5.242788 4.064514 8.592405 7.319681 7.364283 9.026068 2.146003 3.077386 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4.280143 5.969761 4.973407 6.742413 6.420760 7.207956 2.335397 0.000000 7.173847 6.829319 8.364733 10.560530 9.051309 10.782782 5.830509 4.524673 5.540542 6.118460 7.009675 3.205776 6.450980 2.154834 1.096374 2.816232 8.254747 9.008202 10.133503 10.197883 11.919774 11.760583 11.749864 4.754520 5.482375 5.545858 7.146454 6.229068 7.108342 7.135553 7.936109 3.429059 1.772810 0.000000 6.582377 6.801984 7.581700 9.791010 8.313494 9.794894 5.652710 4.542713 5.140206 5.704616 7.045674 3.212794 6.141716 2.154429 1.096434 2.804625 7.746944 8.156722 9.295288 9.175649 10.827750 10.505022 10.372018 5.087630 4.745465 4.896368 6.603363 6.017772 7.282607 7.338245 7.809674 3.442506 1.773835 1.757645 0.000000 4.671296 4.931536 5.213467 7.955544 6.156586 7.849968 5.032784 3.784914 3.950302 5.665758 6.261163 3.220044 4.382750 2.150674 2.807350 1.096258 5.565730 5.926512 7.330029 7.130530 9.062599 9.010929 9.126842 4.044387 3.709286 5.109074 6.436469 6.299882 6.178292 6.859326 6.970622 4.115767 3.804140 3.173881 2.623213 0.000000 5.480088 4.979544 6.289562 8.894084 7.123416 9.054621 5.250251 3.778522 4.471918 6.101350 6.241120 3.224627 4.816811 2.149854 2.799964 1.096197 6.257514 7.049022 8.372353 8.402448 10.346178 10.450817 10.669625 3.630974 4.625139 5.750888 7.012011 6.522662 5.990823 6.664042 7.132713 4.118353 3.804300 2.627959 3.144689 1.756919 0.000000 3.730817 3.342838 5.053829 7.162040 5.508364 7.494600 3.919497 2.595330 2.880746 4.943057 4.885696 2.668602 3.063019 2.176768 3.495506 1.089627 4.570344 5.626226 6.709658 7.002465 8.778577 8.960224 9.265709 2.518048 3.128297 4.721757 5.713656 5.562897 4.612738 5.515001 5.658677 3.749888 4.329446 3.815259 3.810444 1.769781 1.769685 0.000000 2.079802 2.613539 2.658012 3.881899 2.065891 4.270307 5.280599 5.024145 4.001992 6.456486 5.521599 6.050534 2.646974 6.131987 7.514291 5.187014 1.089205 2.655017 3.349790 4.082783 5.675329 6.440425 7.218568 4.842684 4.292729 6.597815 6.574209 7.380566 4.953870 6.554294 5.631043 7.017969 8.231895 7.982543 7.613971 5.235007 5.758313 4.193683 0.000000 2.080708 2.643994 3.905667 2.601178 2.065639 3.920614 4.973707 5.229608 4.020850 6.047998 4.877744 6.488029 2.665192 6.910097 8.354867 6.284356 1.088793 3.337201 2.636332 4.356756 5.095837 5.975663 6.843361 5.137624 4.397216 6.402541 5.902673 6.960732 4.396540 5.938006 4.662346 7.298369 8.896385 8.946403 8.539935 6.444428 6.981727 5.268807 1.795230 0.000000 4.618282 6.723219 2.825149 4.161442 3.045820 2.123844 7.886998 7.903822 6.525830 8.290868 8.620801 8.419883 5.947991 8.304854 9.236027 7.566826 4.350046 2.156676 3.056198 1.095200 2.851561 2.823151 3.298860 8.310987 5.946065 7.974499 8.080220 9.384421 8.568383 9.682418 8.413958 9.169503 9.866782 9.963520 8.792029 6.944689 8.374772 7.064250 4.744148 5.090987 0.000000 5.200937 7.001068 2.804154 4.257265 3.083255 2.128366 8.769905 8.738636 7.389698 9.399796 9.292255 9.416781 6.496801 9.285253 10.327524 8.356408 4.430908 2.162971 3.126254 1.093858 2.986299 3.647656 4.464240 8.949574 7.023825 9.221230 9.199856 10.484011 9.051445 10.383006 9.076635 10.264706 11.045729 10.948541 9.962373 7.818860 9.036931 7.719432 4.621894 5.019526 1.780299 0.000000 5.488129 7.301218 5.544416 2.469211 3.886307 2.056162 8.321176 8.947390 7.421110 8.620221 8.514964 9.880703 6.705643 10.254865 11.417985 9.800019 5.001486 4.348846 2.519139 3.424196 1.092597 2.110401 3.222952 9.320467 7.104152 8.689462 7.992139 9.639962 8.533595 9.535826 7.867419 10.469888 11.836361 12.254058 11.227822 9.507858 10.706638 9.060409 5.860474 4.950614 3.810751 3.895469 0.000000 6.284139 8.174484 5.284341 3.727691 4.283695 2.092468 9.482937 9.894082 8.386922 9.856293 9.804474 10.721692 7.599252 10.894851 11.988956 10.257176 5.631018 4.216513 3.243026 2.892481 1.095404 2.104568 3.204322 10.230584 8.000239 9.804241 9.340812 10.918406 9.737362 10.864757 9.274938 11.399636 12.517783 12.767415 11.680777 9.822156 11.094307 9.567080 6.265870 5.790103 3.251386 2.903160 1.765332 0.000000 7.004265 9.230831 6.656880 5.741414 6.088787 4.488574 9.211021 9.685739 8.272787 8.966428 9.993276 10.047739 8.211913 10.196522 10.897506 9.983214 7.226859 5.848615 5.329360 4.735241 3.729668 2.264424 1.063167 10.411972 7.452848 8.556801 8.416770 9.967971 10.336866 10.919062 9.514029 10.436724 11.193576 11.847139 10.374720 9.364085 10.975559 9.657850 7.998689 7.686655 3.992913 5.318904 4.244289 4.225695 0.000000 C17H22N2O4 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.075,-.2923,-.6274;1.4576,-.988,-2.1259;-2.0081,2.4706,-1.3819;-3.1241,-1.8971,-.4959;-2.2784,.1814,-1.1413;-4.2451,.0963,-.0889;3.0506,-1.8117,.4783;3.5976,-.5331,-.082;2.0899,-.6505,.171;3.2415,-2.1138,1.954;3.0435,-3.0502,-.3977;4.4264,.4178,.7133;1.1783,-.6798,-.9879;4.4582,1.7448,.5369;5.353,2.63,1.3649;3.6167,2.4624,-.4859;-1.0408,-.2725,-1.6966;-2.6292,1.5139,-.9916;-3.2219,-.6936,-.5474;-3.9583,1.5115,-.2435;-5.3053,-.4284,.7578;-5.1724,-.0148,2.1573;-5.0562,.3522,3.2953;3.8301,-.5838,-1.1433;1.6954,-.1306,1.0347;3.2128,-1.2122,2.5692;2.4574,-2.7905,2.306;4.2066,-2.6044,2.119;2.8998,-2.8074,-1.4498;3.9972,-3.5773,-.2911;2.2461,-3.735,-.0921;5.0685,-.0189,1.4748;5.9301,2.0608,2.0968;6.0555,3.1787,.7266;4.7645,3.3835,1.9016;2.9657,3.1977,.0013;4.254,3.0222,-1.1803;2.9898,1.7888,-1.0694;-.7171,.4193,-2.4731;-1.1705,-1.2765,-2.0972;-3.8401,2.0176,.7205;-4.7219,2.0351,-.826;-5.2629,-1.5173,.6781;-6.277,-.1059,.3683;-4.9534,.6615,4.3073; 0.3882166 0.1146713 0.1090668 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= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 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= 638 RedAO= T EigKep= 1.59D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 -8.56624110e-01 4.77837758e-01 1.11391857e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002563352 -0.013541470 -0.000264066 0.000025315 0.014201213 0.000385007 -0.006085161 0.002515630 -0.013299229 -0.001424763 0.004732667 0.014985237 -0.002906852 0.004245693 -0.001414464 0.004092680 -0.000861864 0.000465570 -0.002349320 0.000299283 0.006362804 -0.006680882 0.004394471 -0.003213836 0.007553778 -0.004222121 -0.004001053 -0.001065670 -0.004052743 0.001378608 0.000993587 0.003327463 0.002302126 -0.001965422 0.000082876 0.001964271 -0.011214684 -0.003635962 0.001339302 -0.000794443 -0.000269286 -0.001376706 -0.002617446 -0.001748240 -0.000680613 0.003048339 0.001729763 -0.001235708 0.007555980 0.010758209 -0.001524358 0.003928826 -0.003132381 0.001848275 0.001894086 -0.001592478 -0.001160087 0.002096218 -0.004321138 -0.007225109 0.004928864 -0.004025591 0.004772120 0.000948981 -0.000143720 0.001054950 -0.001692069 -0.004369972 -0.000165192 0.001616727 0.000149597 -0.000108785 0.001047844 0.000917923 -0.000094433 -0.000235534 -0.000685812 -0.001223285 0.001513956 -0.000374946 0.001500480 -0.001872646 0.000743669 0.000829257 0.001290354 0.000803890 -0.001993520 -0.002108922 0.000059297 0.000991175 0.001514204 -0.000947778 0.001360833 -0.000424601 -0.000401709 0.000862544 -0.001228737 -0.000566897 0.001426539 -0.000767360 0.001553581 -0.001814659 0.001216077 -0.001728720 -0.001320192 0.000757478 -0.002043159 -0.001035474 -0.001279322 0.001033435 -0.001733506 0.000993472 0.000669537 0.001188598 -0.001806220 -0.000984811 -0.000846034 -0.001269833 -0.000918352 0.001382546 -0.000945246 -0.000395274 0.000047323 0.000543207 0.000853826 -0.000663036 -0.001139912 0.001325394 0.000873116 0.001559538 0.000220420 -0.000961800 0.000192182 0.000346586 0.000034465 0.014985237 0.003639619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.74960408680 -1071.74960819096 -0.000004104165 -1071.74960819253 -0.000000001572 -1071.74960824310 -0.000000050565 -1071.74960824689 -0.000000003789 -1071.74960824792 -0.000000001034 -1071.74960824804 -0.000000000122 -1071.74960824779 0.000000000248 -1071.74960824791 -0.000000000117 -1071.74960825 9 1.067332150522e+03 -6.297169794648e+03 2.259080113370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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) PT129128.800S Wed Oct 9 17:49:31 2024 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 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.014273 -0.241423 -0.306677 -0.342437 0.027497 -0.034964 0.410949 -0.293321 0.444008 -0.481960 -0.519397 -0.247975 -0.601569 0.458256 -0.506058 -0.759597 -0.144900 0.037535 0.083034 -0.165981 -0.941432 1.602892 -1.096387 0.183380 0.160532 0.143809 0.150031 0.143286 0.160347 0.139847 0.143349 0.112712 0.134553 0.146416 0.141392 0.156400 0.147381 0.158160 0.202905 0.206953 0.210426 0.187600 0.222663 0.191733 0.161762 -0.00000 -19.17493 -19.13055 -19.12007 -19.11301 -14.38486 -14.37599 -10.32850 -10.31260 -10.30582 -10.27993 -10.26005 -10.24709 -10.20193 -10.19790 -10.18989 -10.18945 -10.18679 -10.18140 -10.16758 -10.16610 -10.16498 -10.16310 -10.15869 -1.12010 -1.09966 -1.07451 -1.02932 -1.00434 -0.95269 -0.88815 -0.82247 -0.81226 -0.77401 -0.75643 -0.73991 -0.72609 -0.70351 -0.69544 -0.69254 -0.65550 -0.64585 -0.59806 -0.58182 -0.56527 -0.56085 -0.54068 -0.53089 -0.52904 -0.51515 -0.50721 -0.49544 -0.48541 -0.48038 -0.47246 -0.47108 -0.46912 -0.45791 -0.44704 -0.44441 -0.43945 -0.43742 -0.43444 -0.42392 -0.41233 -0.40852 -0.40444 -0.39675 -0.38881 -0.38807 -0.38151 -0.37281 -0.36982 -0.35682 -0.33902 -0.32092 -0.31805 -0.31351 -0.30976 -0.30233 -0.30134 -0.29033 -0.28849 -0.28447 -0.27664 -0.23849 -0.03380 -0.01645 -0.01353 -0.00480 0.00007 0.00873 0.01109 0.01157 0.01585 0.01914 0.02209 0.02265 0.02811 0.03225 0.03718 0.04114 0.04283 0.04502 0.04604 0.05278 0.05389 0.05518 0.06182 0.06211 0.06584 0.06988 0.07193 0.07616 0.08023 0.08198 0.08548 0.08863 0.09599 0.09955 0.10320 0.10507 0.10788 0.11068 0.11497 0.11765 0.12146 0.12301 0.12460 0.12728 0.12847 0.13313 0.13651 0.13875 0.14322 0.14570 0.14637 0.14819 0.15316 0.15495 0.15823 0.15851 0.16064 0.16378 0.17098 0.17509 0.17631 0.17884 0.18324 0.18403 0.18637 0.18780 0.19166 0.19185 0.19483 0.19692 0.19970 0.20631 0.20939 0.21179 0.21389 0.21648 0.21910 0.22122 0.22472 0.22599 0.22795 0.22908 0.23366 0.23529 0.23819 0.23918 0.24118 0.24532 0.24759 0.25026 0.25400 0.25680 0.26047 0.26249 0.26511 0.26907 0.27166 0.27278 0.28066 0.28433 0.28645 0.29027 0.29361 0.29536 0.29951 0.30020 0.30121 0.30385 0.30756 0.30990 0.31416 0.32015 0.32380 0.32887 0.33071 0.33363 0.33775 0.34440 0.34733 0.35010 0.35741 0.35912 0.36506 0.37007 0.37274 0.37720 0.37985 0.38261 0.38603 0.39394 0.39911 0.40803 0.40899 0.42130 0.42632 0.43026 0.43659 0.44435 0.44838 0.45092 0.45548 0.46027 0.46309 0.47117 0.47747 0.48254 0.49919 0.50944 0.51707 0.52150 0.52738 0.53094 0.53695 0.54542 0.55060 0.55410 0.55872 0.56330 0.57421 0.57899 0.58088 0.58736 0.59155 0.59899 0.59968 0.60438 0.61231 0.61551 0.62476 0.62530 0.63491 0.64055 0.64262 0.64775 0.64906 0.65504 0.66059 0.66317 0.66786 0.66982 0.67445 0.67681 0.67933 0.68722 0.68999 0.69746 0.69784 0.69946 0.70390 0.70548 0.71146 0.71351 0.72062 0.72349 0.72713 0.72926 0.73900 0.74078 0.75214 0.75432 0.75998 0.76493 0.77060 0.77556 0.78258 0.78845 0.79462 0.80517 0.81237 0.81409 0.83403 0.84043 0.84418 0.85610 0.86079 0.87593 0.89306 0.89593 0.91563 0.92556 0.93020 0.94263 0.94906 0.95242 0.95693 0.97390 0.97661 0.99755 1.00548 1.01701 1.02894 1.03868 1.04570 1.05669 1.06972 1.07883 1.08659 1.09751 1.11039 1.12357 1.12863 1.13113 1.14105 1.14702 1.15404 1.15567 1.17036 1.17265 1.19657 1.20460 1.20718 1.20997 1.21669 1.23807 1.24268 1.24616 1.25795 1.26990 1.28403 1.28573 1.28686 1.29793 1.30848 1.31541 1.32784 1.33981 1.34687 1.35921 1.37085 1.37854 1.39133 1.40061 1.40437 1.41329 1.41937 1.42315 1.43666 1.44606 1.45339 1.46470 1.47158 1.47681 1.48153 1.48543 1.49125 1.49467 1.50504 1.50896 1.51716 1.52286 1.53913 1.54910 1.56671 1.56989 1.57300 1.57458 1.57903 1.59036 1.59290 1.59517 1.60076 1.61091 1.61287 1.62185 1.63258 1.63539 1.64155 1.64948 1.64990 1.65598 1.66858 1.68065 1.68505 1.69312 1.69849 1.69982 1.70574 1.71587 1.72099 1.73605 1.73973 1.74766 1.75166 1.76027 1.76674 1.77027 1.77763 1.78963 1.79627 1.80282 1.81115 1.82407 1.83496 1.84215 1.85478 1.85960 1.87167 1.87720 1.89173 1.89889 1.91361 1.92967 1.94158 1.94623 1.95181 1.95495 1.95747 1.96851 1.97420 1.99901 2.01054 2.01877 2.03337 2.03893 2.05528 2.06411 2.07014 2.08791 2.10029 2.10573 2.10840 2.13324 2.14121 2.15628 2.16451 2.17434 2.18454 2.19100 2.19876 2.21255 2.21893 2.23606 2.24636 2.26293 2.29899 2.31618 2.34907 2.35925 2.37139 2.38416 2.39424 2.40167 2.41490 2.42204 2.43627 2.45277 2.45674 2.46250 2.46743 2.47991 2.49421 2.49804 2.50298 2.51262 2.51650 2.51880 2.52186 2.53183 2.54409 2.54536 2.55391 2.56376 2.57547 2.58236 2.59816 2.60026 2.60259 2.60828 2.62342 2.63005 2.63361 2.63913 2.64360 2.65534 2.65730 2.66689 2.69023 2.69588 2.69954 2.71052 2.71354 2.73545 2.75029 2.75455 2.76448 2.77230 2.78516 2.78797 2.80541 2.82187 2.84411 2.85197 2.85842 2.87053 2.87242 2.88145 2.88782 2.89473 2.90330 2.90742 2.91058 2.91760 2.92472 2.93428 2.95126 2.96302 2.97418 2.98462 2.99255 2.99461 3.00713 3.01028 3.02190 3.06145 3.06875 3.08484 3.09905 3.10715 3.11824 3.13277 3.15573 3.17952 3.19999 3.21423 3.22147 3.22978 3.25161 3.29671 3.32402 3.35570 3.36295 3.37072 3.38066 3.40879 3.46362 3.47914 3.50445 3.53810 3.54366 3.54802 3.58212 3.59239 3.61854 3.65937 3.66896 3.70088 3.71722 3.73877 3.74108 3.75995 3.78838 3.80880 3.81638 3.83025 3.83667 3.83723 3.83944 3.84070 3.86059 3.88097 3.89206 3.92080 3.99007 4.04934 4.08488 4.11258 4.14016 4.15584 4.19020 4.27625 4.30971 4.35204 4.56125 4.59831 4.68522 4.90135 4.95198 5.04771 5.06390 5.07361 5.09339 5.12702 5.23838 5.27876 5.33457 5.41054 5.66013 5.75379 5.81844 5.89243 23.54540 23.69588 23.81123 23.82446 23.84818 23.86012 23.87338 23.88070 23.88575 23.90249 23.94079 23.96663 23.98739 23.99257 24.00090 24.26688 25.11735 35.48198 35.58060 49.92276 50.00390 50.03212 50.06147 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 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.002098 -0.238163 -0.305790 -0.338787 0.038700 -0.029639 0.463819 -0.290341 0.448054 -0.472821 -0.519233 -0.287636 -0.668041 0.474073 -0.513424 -0.750433 -0.132874 0.053538 0.075451 -0.185271 -0.916392 1.575977 -1.101626 0.184358 0.161754 0.142423 0.150743 0.145024 0.162851 0.140841 0.141770 0.114221 0.135578 0.145736 0.142232 0.153919 0.149149 0.159482 0.202881 0.206094 0.211498 0.190087 0.223435 0.192134 0.162549 -0.00000 -8.20410975e-01 5.27352346e-01 1.10553491e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0853 1.3404 2.8100 3.7471 -113.5197 -146.0767 -136.2462 -5.2295 2.8703 1.9320 18.4279 -14.1292 -4.2987 -5.2295 2.8703 1.9320 -117.8517 -9.3443 22.8973 30.8564 36.4538 6.8315 -35.8721 9.7382 12.2757 -15.7076 -10052.8167 -2347.2212 -1438.6849 -75.5486 132.2950 11.8428 29.1472 -101.8473 42.2518 -2119.5239 -1968.0219 -672.0938 -7.0170 -14.9934 -28.5703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7496082 3.548E-9 6.88E-6 13.6131464,-2.3724863,-11.2406601,-3.3363613,-2.4657987,0.0942033 C01 [X(C17H22N2O4)] 0.4965205 -1.3795581 -0.1538469 0.000013418 0.000016008 -0.000006754 0.000002873 0.000018369 0.000001218 -0.000000027 0.000001243 0.000006489 0.000000239 -0.000002894 0.000002013 0.000013922 -0.000009574 0.000018681 0.000005090 -0.000010209 -0.000006014 -0.000007901 -0.000017802 -0.000000630 -0.000006911 0.000006533 -0.000010155 0.000000314 0.000009366 0.000012530 0.000001993 -0.000004725 0.000005317 -0.000000273 0.000014487 0.000002525 0.000001373 -0.000002791 -0.000006310 0.000002627 -0.000029899 -0.000002897 -0.000001190 0.000007130 0.000009317 -0.000005569 -0.000001833 -0.000002443 0.000004004 0.000003126 -0.000003204 -0.000035449 -0.000001134 0.000007279 0.000006173 -0.000007639 -0.000011659 -0.000012447 0.000016384 -0.000011056 -0.000004451 -0.000000791 -0.000005556 0.000006484 0.000000254 0.000006411 -0.000002922 0.000003557 0.000000409 0.000000932 0.000000310 -0.000002284 0.000003856 -0.000001428 -0.000001551 0.000003462 -0.000000939 -0.000001892 0.000001466 0.000001518 -0.000000828 -0.000000144 0.000000078 -0.000000897 0.000002284 0.000002584 -0.000001987 0.000000565 -0.000002982 -0.000000836 0.000001082 -0.000003218 -0.000000818 0.000000209 -0.000001930 -0.000001519 0.000001908 -0.000001949 -0.000000338 0.000001768 0.000000226 -0.000000085 0.000001066 0.000000725 0.000000907 0.000000841 0.000001374 0.000000043 0.000000918 -0.000001852 0.000002346 -0.000001358 -0.000003756 0.000000690 -0.000001260 0.000000798 0.000002513 0.000002963 -0.000001519 -0.000001395 0.000002213 0.000000356 -0.000000379 0.000000154 0.000001773 0.000001986 -0.000000245 0.000003145 0.000002386 -0.000002382 -0.000000004 -0.000000987 -0.000001943 0.000000275 -0.000001314 0.000000273 -0.000000752 0.000000726 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1571,.6449,.1339;-.921,2.6175,.292;2.2304,.0921,-2.5745;3.0549,.1808,1.9443;2.4192,.4267,-.289;4.0325,-1.0298,.2197;-3.1552,.8375,1.6479;-3.5283,1.147,.2291;-2.1436,.558,.5235;-3.7347,-.3987,2.312;-2.918,1.9869,2.6092;-4.5365,.3618,-.5394;-.9553,1.4066,.3162;-4.5158,.1701,-1.8645;-5.5966,-.6104,-2.5662;-3.4291,.7059,-2.7596;1.3738,1.383,-.0928;2.7214,-.167,-1.5044;3.1667,-.1262,.7807;3.802,-1.2005,-1.204;4.826,-1.9428,1.0278;4.3249,-3.3193,.988;3.9098,-4.4449,.9256;-3.4686,2.2042,-.019;-1.9928,-.4861,.2807;-3.8687,-1.2233,1.609;-3.0755,-.7407,3.1152;-4.7103,-.1699,2.7538;-2.4973,2.8588,2.1098;-3.8671,2.2769,3.0715;-2.2335,1.6867,3.4089;-5.3603,-.0598,.032;-6.3503,-.985,-1.8702;-6.1011,.0111,-3.3154;-5.1707,-1.4651,-3.1049;-2.9298,-.114,-3.289;-3.8557,1.3597,-3.5292;-2.6711,1.2706,-2.2174;1.2718,1.9964,-.9871;1.6027,1.9961,.7773;3.4319,-2.2024,-1.4462;4.6953,-.9997,-1.8027;4.803,-1.5598,2.0508;5.8674,-1.9191,.6891;3.5411,-5.4413,.8864; Gaussian 16 GINC-DEPAZ16 APULGAR Optimization Imiprothrin_RR CONF290 gas EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1571,.6449,.1339;-.921,2.6175,.292;2.2304,.0921,-2.5745;3.0549,.1808,1.9443;2.4192,.4267,-.289;4.0325,-1.0298,.2197;-3.1552,.8375,1.6479;-3.5283,1.147,.2291;-2.1436,.558,.5235;-3.7347,-.3987,2.312;-2.918,1.9869,2.6092;-4.5365,.3618,-.5394;-.9553,1.4066,.3162;-4.5158,.1701,-1.8645;-5.5966,-.6104,-2.5662;-3.4291,.7059,-2.7596;1.3738,1.383,-.0928;2.7214,-.167,-1.5044;3.1667,-.1262,.7807;3.802,-1.2005,-1.204;4.826,-1.9428,1.0278;4.3249,-3.3193,.988;3.9098,-4.4449,.9256;-3.4686,2.2042,-.019;-1.9928,-.4861,.2807;-3.8687,-1.2233,1.609;-3.0755,-.7407,3.1152;-4.7103,-.1699,2.7538;-2.4973,2.8588,2.1098;-3.8671,2.2769,3.0715;-2.2335,1.6867,3.4089;-5.3603,-.0598,.032;-6.3503,-.985,-1.8702;-6.1011,.0111,-3.3154;-5.1707,-1.4651,-3.1049;-2.9298,-.114,-3.289;-3.8557,1.3597,-3.5292;-2.6711,1.2706,-2.2174;1.2718,1.9964,-.9871;1.6027,1.9961,.7773;3.4319,-2.2024,-1.4462;4.6953,-.9997,-1.8027;4.803,-1.5598,2.0508;5.8674,-1.9191,.6891;3.5411,-5.4413,.8864; Optimization Imiprothrin_RR CONF290 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 42 43 44 45 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3604 1.441 1.2117 1.2055 1.2086 1.4303 1.386 1.4173 1.3715 1.4523 1.4548 1.4993 1.5381 1.5183 1.5171 1.5333 1.4911 1.0876 1.4748 1.0825 1.0919 1.0939 1.0951 1.0893 1.0948 1.0947 1.3391 1.0876 1.5066 1.5064 1.0921 1.0964 1.0964 1.0963 1.0962 1.0896 1.0892 1.0888 1.5251 1.0952 1.0939 1.4654 1.0926 1.0954 1.2013 1.0632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.1334 124.4722 122.8743 112.319 112.2285 122.0452 123.8747 119.1462 118.8244 115.0171 119.8712 113.5393 123.1804 113.7603 120.4861 111.5663 115.5536 121.8799 115.5229 118.6651 116.9498 114.2775 112.3376 110.2279 110.2626 108.0975 107.9491 107.821 112.107 109.4368 110.6661 108.4398 108.2381 107.8318 125.0936 116.4581 118.4284 122.2578 110.828 126.9119 121.5971 123.2474 115.1554 112.0811 110.7671 110.7311 108.2063 108.2935 106.5567 110.4577 110.3961 112.9828 106.518 108.1212 108.1171 107.2278 109.7867 109.8852 109.4144 109.4193 111.0265 126.6938 127.5184 105.7868 125.3658 128.2873 106.3326 103.0527 112.2039 112.6651 109.6929 110.2686 108.8336 112.8253 106.7795 109.4682 110.3324 109.6944 107.5734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 179.863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8731 178.5456 180.8967 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -0.1567 179.3291 -178.8048 -60.0277 62.3579 85.271 -33.7462 -155.5914 -87.5724 153.4104 31.5652 5.6278 -174.7093 179.1334 -1.2036 -3.4984 177.7877 -177.1242 4.162 175.7609 -5.5754 10.7044 -170.6319 4.7694 -113.1514 123.5976 169.5058 51.5849 -71.6661 105.4658 -15.9107 -132.0826 -57.8256 -179.2021 64.6259 5.2877 153.6061 -140.6906 7.6278 -142.9499 3.5121 -2.0283 144.4337 34.0819 154.7004 -86.3718 -34.842 85.7765 -155.2957 -178.2401 -57.6216 61.3062 -32.5268 87.8298 -153.474 38.2249 158.5815 -82.7223 179.6827 -59.9608 58.7354 134.708 -8.7696 -5.7292 -149.2068 -149.2261 32.4263 -75.9935 105.659 62.9686 -115.3789 133.8391 -46.7047 -157.4138 22.0424 -13.0034 166.4528 -178.4423 1.6317 -0.1246 179.9494 -0.6329 120.3266 -121.6787 179.2987 -59.7418 58.2529 120.7277 -121.7265 -0.5243 -59.2027 58.3431 179.5453 177.6341 -62.696 57.1506 -2.0251 117.6448 -122.5086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00097 0.00104 0.00124 0.00211 0.00255 0.00259 0.00269 0.00357 0.00375 0.00433 0.00614 0.01479 0.01541 0.01803 0.01908 0.01999 0.02141 0.02237 0.02654 0.02668 0.02863 0.03160 0.03542 0.03959 0.04362 0.04504 0.04558 0.04601 0.04722 0.04727 0.05085 0.05151 0.05330 0.05572 0.05618 0.05778 0.05792 0.05965 0.06114 0.06503 0.06508 0.06754 0.07444 0.08196 0.08460 0.09259 0.09375 0.09878 0.10131 0.11968 0.12005 0.12121 0.12243 0.12511 0.12630 0.13722 0.13815 0.13946 0.14180 0.14262 0.14473 0.14522 0.14594 0.15061 0.15516 0.16028 0.16084 0.16378 0.17506 0.18065 0.18382 0.18690 0.19571 0.20735 0.20962 0.21058 0.21759 0.22606 0.23140 0.23714 0.24116 0.25097 0.25395 0.26458 0.27029 0.27420 0.29316 0.29963 0.31357 0.31664 0.31707 0.31828 0.32040 0.32321 0.32460 0.32543 0.32638 0.32674 0.32822 0.32992 0.33327 0.33336 0.33566 0.33586 0.33835 0.33961 0.34098 0.34172 0.34177 0.34460 0.34517 0.34731 0.34804 0.35266 0.35347 0.35651 0.37523 0.38105 0.38834 0.39375 0.41091 0.42019 0.44066 0.61315 0.83549 0.84206 0.86121 1.09336 Angle between quadratic step and forces= 80.03 degrees. 1 2 0.00090833 0.00000053 0.00000044 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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.57083 2.72314 2.28974 2.27815 2.28392 2.70293 2.61918 2.67823 2.59172 2.74441 2.74909 2.83322 2.90652 2.86910 2.86682 2.89749 2.81784 2.05536 2.78705 2.04566 2.06330 2.06714 2.06951 2.05857 2.06882 2.06865 2.53057 2.05528 2.84710 2.84668 2.06373 2.07185 2.07196 2.07163 2.07151 2.05910 2.05830 2.05752 2.88210 2.06963 2.06709 2.76919 2.06471 2.07001 2.27017 2.00909 2.00946 2.17245 2.14456 1.96034 1.95876 2.13009 2.16202 2.07949 2.07388 2.00743 2.09215 1.98163 2.14990 1.98549 2.10288 1.94720 2.01679 2.12721 2.01626 2.07110 2.04116 1.99452 1.96066 1.92384 1.92445 1.88666 1.88407 1.88183 1.95664 1.91003 1.93149 1.89263 1.88911 1.88202 2.18330 2.03258 2.06697 2.13380 1.93431 2.21503 2.12227 2.15107 2.00984 1.95618 1.93325 1.93262 1.88856 1.89008 1.85977 1.92785 1.92678 1.97192 1.85909 1.88707 1.88700 1.87148 1.91614 1.91786 1.90964 1.90973 1.93778 2.21122 2.22562 1.84633 2.18805 2.23904 1.85585 1.79861 1.95833 1.96638 1.91450 1.92455 1.89950 1.96917 1.86365 1.91058 1.92566 1.91453 1.87751 3.13920 3.13938 3.11621 3.15724 -0.00273 3.12988 -3.12073 -1.04768 1.08835 1.48826 -0.58898 -2.71558 -1.52843 2.67752 0.55092 0.09822 -3.04925 3.12647 -0.02101 -0.06106 3.10298 -3.09140 0.07264 3.06761 -0.09731 0.18683 -2.97809 0.08324 -1.97487 2.15718 2.95843 0.90033 -1.25081 1.84073 -0.27769 -2.30528 -1.00925 -3.12767 1.12794 0.09229 2.68093 -2.45551 0.13313 -2.49495 0.06130 -0.03540 2.52084 0.59484 2.70003 -1.50747 -0.60811 1.49708 -2.71042 -3.11088 -1.00569 1.06999 -0.56770 1.53292 -2.67863 0.66715 2.76777 -1.44378 3.13605 -1.04651 1.02513 2.35110 -0.15306 -0.09999 -2.60415 -2.60449 0.56595 -1.32634 1.84410 1.09901 -2.01374 2.33593 -0.81515 -2.74739 0.38471 -0.22695 2.90515 -3.11441 0.02848 -0.00217 3.14071 -0.01105 2.10009 -2.12369 3.12935 -1.04269 1.01670 2.10710 -2.12453 -0.00915 -1.03328 1.01828 3.13366 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0.00024 0.00023 0.00029 -0.00000 -0.00002 -0.00003 -0.00005 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00005 -0.00006 -0.00002 -0.00008 -0.00010 -0.00012 -0.00002 -0.00003 -0.00006 0.00014 0.00016 0.00013 0.00007 0.00009 0.00006 -0.00006 0.00009 -0.00009 0.00005 -0.00001 0.00012 -0.00005 0.00008 0.00006 0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00006 0.00010 0.00009 0.00005 0.00009 0.00009 0.00001 0.00005 0.00004 -0.00024 -0.00005 -0.00015 0.00004 -0.00066 -0.00074 -0.00068 -0.00076 -0.00080 -0.00088 0.00040 0.00037 0.00043 0.00039 0.00025 0.00021 -0.00003 0.00022 0.00005 0.00030 -0.00041 -0.00041 -0.00042 -0.00064 -0.00065 -0.00065 -0.00233 -0.00233 -0.00220 -0.00209 -0.00209 -0.00196 0.00006 0.00006 0.00009 0.00007 0.00008 0.00011 -0.00002 -0.00011 0.00003 -0.00001 0.00001 0.00006 0.00003 -0.00008 0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00006 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 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0.00001 -0.00003 0.00004 0.00000 0.00001 0.00005 -0.00006 -0.00002 -0.00008 -0.00010 -0.00012 -0.00002 -0.00003 -0.00006 0.00014 0.00016 0.00013 0.00007 0.00009 0.00006 -0.00006 0.00009 -0.00009 0.00005 -0.00001 0.00012 -0.00005 0.00008 0.00006 0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00006 0.00010 0.00009 0.00005 0.00009 0.00009 0.00001 0.00005 0.00004 -0.00024 -0.00005 -0.00015 0.00004 -0.00066 -0.00074 -0.00068 -0.00076 -0.00080 -0.00088 0.00040 0.00037 0.00043 0.00039 0.00025 0.00021 -0.00003 0.00022 0.00005 0.00030 -0.00041 -0.00041 -0.00042 -0.00064 -0.00065 -0.00065 -0.00233 -0.00233 -0.00220 -0.00209 -0.00209 -0.00196 0.00006 0.00006 0.00009 0.00007 0.00008 0.00011 2.57081 2.72303 2.28977 2.27814 2.28393 2.70298 2.61921 2.67815 2.59175 2.74441 2.74909 2.83323 2.90648 2.86909 2.86686 2.89755 2.81781 2.05535 2.78702 2.04567 2.06330 2.06714 2.06950 2.05856 2.06881 2.06865 2.53055 2.05528 2.84710 2.84669 2.06373 2.07184 2.07196 2.07165 2.07149 2.05910 2.05831 2.05752 2.88208 2.06962 2.06709 2.76919 2.06471 2.07001 2.27017 2.00910 2.00946 2.17244 2.14456 1.96034 1.95875 2.13007 2.16206 2.07956 2.07382 2.00743 2.09210 1.98164 2.14998 1.98548 2.10286 1.94714 2.01681 2.12732 2.01628 2.07106 2.04114 1.99447 1.96065 1.92383 1.92442 1.88666 1.88409 1.88185 1.95662 1.91002 1.93146 1.89268 1.88911 1.88203 2.18321 2.03264 2.06699 2.13378 1.93433 2.21504 2.12229 2.15105 2.00985 1.95617 1.93323 1.93262 1.88857 1.89009 1.85978 1.92777 1.92682 1.97192 1.85911 1.88702 1.88707 1.87147 1.91618 1.91790 1.90957 1.90972 1.93777 2.21120 2.22564 1.84633 2.18807 2.23901 1.85586 1.79860 1.95833 1.96636 1.91452 1.92453 1.89953 1.96915 1.86364 1.91059 1.92567 1.91453 1.87754 3.13926 3.13936 3.11618 3.15729 -0.00255 3.13003 -3.12169 -1.04870 1.08738 1.48847 -0.58878 -2.71533 -1.52819 2.67775 0.55121 0.09822 -3.04927 3.12643 -0.02105 -0.06105 3.10295 -3.09136 0.07264 3.06761 -0.09726 0.18676 -2.97811 0.08316 -1.97496 2.15707 2.95842 0.90029 -1.25087 1.84087 -0.27754 -2.30515 -1.00918 -3.12758 1.12799 0.09223 2.68102 -2.45561 0.13318 -2.49495 0.06142 -0.03545 2.52092 0.59490 2.70008 -1.50742 -0.60811 1.49707 -2.71043 -3.11081 -1.00563 1.07005 -0.56764 1.53302 -2.67853 0.66720 2.76786 -1.44369 3.13606 -1.04646 1.02517 2.35085 -0.15311 -0.10015 -2.60411 -2.60515 0.56520 -1.32702 1.84334 1.09821 -2.01462 2.33634 -0.81479 -2.74696 0.38510 -0.22670 2.90536 -3.11444 0.02870 -0.00212 3.14101 -0.01145 2.09968 -2.12411 3.12871 -1.04334 1.01606 2.10477 -2.12686 -0.01135 -1.03537 1.01619 3.13169 3.10036 -1.09419 0.99756 -0.03527 2.05337 -2.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.005758 0.000908 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.727883e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 1899.0526924559 45 45 45 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 -0.0447699475 0.000000 2.253555 0.000000 3.455351 4.952417 0.000000 3.448209 4.947270 4.594271 0.000000 2.311554 4.036621 2.317589 2.334984 0.000000 4.222605 6.151859 3.509037 2.322871 2.232212 0.000000 3.647026 3.162029 6.883954 6.251757 5.915555 7.562353 0.000000 3.720709 2.994085 6.491232 6.871254 6.013316 7.867910 1.499277 0.000000 2.335111 2.406214 5.380213 5.402353 4.636410 6.384150 1.538062 1.533286 0.000000 4.580392 4.592925 7.726686 6.824207 6.731770 8.068784 1.518263 2.601970 2.577946 0.000000 4.169455 3.123261 7.547641 6.275320 6.270489 7.944775 1.517056 2.596627 2.644112 2.538966 0.000000 4.750148 4.341804 7.071493 7.989452 6.960515 8.714392 2.630271 1.491135 2.625701 3.058096 3.895324 0.000000 1.360425 1.211676 4.498081 4.498279 3.565571 5.551825 2.633794 2.587592 1.474845 3.868802 3.073544 3.827404 0.000000 5.104444 4.854164 6.783908 8.474839 7.116320 8.880121 3.825381 2.512510 3.388285 4.286897 5.085995 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3.083095 0.000000 4.676937 5.017481 7.512067 7.072522 6.772170 8.024745 2.181134 2.763682 2.706907 1.091853 3.494184 2.752099 4.132267 3.798116 4.560004 4.795819 6.097012 7.364719 7.168453 8.170309 8.743750 8.480221 8.446965 3.815556 2.413930 0.000000 4.610684 4.887741 7.824266 6.308901 6.568322 7.680573 2.156425 3.478202 3.045018 1.093885 2.778625 4.087326 4.115902 5.263266 6.217052 6.060649 5.882065 7.434681 6.692729 8.134352 8.260485 8.120334 8.204252 4.318668 3.044974 1.769392 0.000000 5.587465 5.309276 8.754005 7.815173 7.774559 9.143171 2.157802 3.082997 3.477336 1.095136 2.807994 3.340293 4.746277 4.634865 5.411259 5.727645 6.894316 8.565208 8.120474 9.443847 9.852059 9.729940 9.794104 3.855735 3.687975 1.768741 1.768942 0.000000 3.981390 2.418064 7.207534 6.166537 5.986748 7.831481 2.175320 2.744126 2.816922 3.490511 1.089350 4.172673 2.775553 5.205602 6.595941 5.405005 4.692037 7.032275 6.538917 8.193958 8.823649 9.271997 9.787629 2.429749 3.845588 4.335337 3.781806 3.805933 0.000000 5.242788 4.064514 8.592405 7.319681 7.364283 9.026068 2.146003 3.077386 3.523773 2.784478 1.094772 4.141700 4.102108 5.405853 6.565939 6.054854 6.186986 8.385657 7.777916 9.443890 9.876816 10.137381 10.500818 3.116925 4.351505 3.793447 3.120056 2.607456 1.771909 0.000000 4.186448 3.507733 7.633529 5.690341 6.075325 7.537457 2.161476 3.475483 3.099620 2.793845 1.094682 4.759009 3.358151 5.942907 7.231170 6.359430 5.036627 7.219989 6.273439 8.126671 8.287284 8.598431 9.027910 3.680267 3.816400 3.792294 2.586013 3.163949 1.769585 1.769414 0.000000 5.563233 5.190709 8.027211 8.633147 7.801313 9.444620 2.877318 2.202617 3.312210 2.820689 4.098283 1.087609 4.651438 2.088741 2.666374 3.479823 6.888142 8.227201 8.560089 9.315448 10.406634 10.263607 10.293816 2.950826 3.403501 2.462826 3.897494 2.800489 4.586148 4.114459 4.922525 0.000000 7.001366 6.865125 8.676628 10.216002 9.021973 10.591059 5.089853 4.112869 5.080023 4.967500 6.377847 2.621957 6.293332 2.167849 1.092078 3.490494 8.272125 9.115837 9.916508 10.176395 11.585504 11.295009 11.182858 4.679946 4.884928 4.280143 5.969761 4.973407 6.742413 6.420760 7.207956 2.335397 0.000000 7.173847 6.829319 8.364733 10.560530 9.051309 10.782782 5.830509 4.524673 5.540542 6.118460 7.009675 3.205776 6.450980 2.154834 1.096374 2.816232 8.254747 9.008202 10.133503 10.197883 11.919774 11.760583 11.749864 4.754520 5.482375 5.545858 7.146454 6.229068 7.108342 7.135553 7.936109 3.429059 1.772810 0.000000 6.582377 6.801984 7.581700 9.791010 8.313494 9.794894 5.652710 4.542713 5.140206 5.704616 7.045674 3.212794 6.141716 2.154429 1.096434 2.804625 7.746944 8.156722 9.295288 9.175649 10.827750 10.505022 10.372018 5.087630 4.745465 4.896368 6.603363 6.017772 7.282607 7.338245 7.809674 3.442506 1.773835 1.757645 0.000000 4.671296 4.931536 5.213467 7.955544 6.156586 7.849968 5.032784 3.784914 3.950302 5.665758 6.261163 3.220044 4.382750 2.150674 2.807350 1.096258 5.565730 5.926512 7.330029 7.130530 9.062599 9.010929 9.126842 4.044387 3.709286 5.109074 6.436469 6.299882 6.178292 6.859326 6.970622 4.115767 3.804140 3.173881 2.623213 0.000000 5.480088 4.979544 6.289562 8.894084 7.123416 9.054621 5.250251 3.778522 4.471918 6.101350 6.241120 3.224627 4.816811 2.149854 2.799964 1.096197 6.257514 7.049022 8.372353 8.402448 10.346178 10.450817 10.669625 3.630974 4.625139 5.750888 7.012011 6.522662 5.990823 6.664042 7.132713 4.118353 3.804300 2.627959 3.144689 1.756919 0.000000 3.730817 3.342838 5.053829 7.162040 5.508364 7.494600 3.919497 2.595330 2.880746 4.943057 4.885696 2.668602 3.063019 2.176768 3.495506 1.089627 4.570344 5.626226 6.709658 7.002465 8.778577 8.960224 9.265709 2.518048 3.128297 4.721757 5.713656 5.562897 4.612738 5.515001 5.658677 3.749888 4.329446 3.815259 3.810444 1.769781 1.769685 0.000000 2.079802 2.613539 2.658012 3.881899 2.065891 4.270307 5.280599 5.024145 4.001992 6.456486 5.521599 6.050534 2.646974 6.131987 7.514291 5.187014 1.089205 2.655017 3.349790 4.082783 5.675329 6.440425 7.218568 4.842684 4.292729 6.597815 6.574209 7.380566 4.953870 6.554294 5.631043 7.017969 8.231895 7.982543 7.613971 5.235007 5.758313 4.193683 0.000000 2.080708 2.643994 3.905667 2.601178 2.065639 3.920614 4.973707 5.229608 4.020850 6.047998 4.877744 6.488029 2.665192 6.910097 8.354867 6.284356 1.088793 3.337201 2.636332 4.356756 5.095837 5.975663 6.843361 5.137624 4.397216 6.402541 5.902673 6.960732 4.396540 5.938006 4.662346 7.298369 8.896385 8.946403 8.539935 6.444428 6.981727 5.268807 1.795230 0.000000 4.618282 6.723219 2.825149 4.161442 3.045820 2.123844 7.886998 7.903822 6.525830 8.290868 8.620801 8.419883 5.947991 8.304854 9.236027 7.566826 4.350046 2.156676 3.056198 1.095200 2.851561 2.823151 3.298860 8.310987 5.946065 7.974499 8.080220 9.384421 8.568383 9.682418 8.413958 9.169503 9.866782 9.963520 8.792029 6.944689 8.374772 7.064250 4.744148 5.090987 0.000000 5.200937 7.001068 2.804154 4.257265 3.083255 2.128366 8.769905 8.738636 7.389698 9.399796 9.292255 9.416781 6.496801 9.285253 10.327524 8.356408 4.430908 2.162971 3.126254 1.093858 2.986299 3.647656 4.464240 8.949574 7.023825 9.221230 9.199856 10.484011 9.051445 10.383006 9.076635 10.264706 11.045729 10.948541 9.962373 7.818860 9.036931 7.719432 4.621894 5.019526 1.780299 0.000000 5.488129 7.301218 5.544416 2.469211 3.886307 2.056162 8.321176 8.947390 7.421110 8.620221 8.514964 9.880703 6.705643 10.254865 11.417985 9.800019 5.001486 4.348846 2.519139 3.424196 1.092597 2.110401 3.222952 9.320467 7.104152 8.689462 7.992139 9.639962 8.533595 9.535826 7.867419 10.469888 11.836361 12.254058 11.227822 9.507858 10.706638 9.060409 5.860474 4.950614 3.810751 3.895469 0.000000 6.284139 8.174484 5.284341 3.727691 4.283695 2.092468 9.482937 9.894082 8.386922 9.856293 9.804474 10.721692 7.599252 10.894851 11.988956 10.257176 5.631018 4.216513 3.243026 2.892481 1.095404 2.104568 3.204322 10.230584 8.000239 9.804241 9.340812 10.918406 9.737362 10.864757 9.274938 11.399636 12.517783 12.767415 11.680777 9.822156 11.094307 9.567080 6.265870 5.790103 3.251386 2.903160 1.765332 0.000000 7.004265 9.230831 6.656880 5.741414 6.088787 4.488574 9.211021 9.685739 8.272787 8.966428 9.993276 10.047739 8.211913 10.196522 10.897506 9.983214 7.226859 5.848615 5.329360 4.735241 3.729668 2.264424 1.063167 10.411972 7.452848 8.556801 8.416770 9.967971 10.336866 10.919062 9.514029 10.436724 11.193576 11.847139 10.374720 9.364085 10.975559 9.657850 7.998689 7.686655 3.992913 5.318904 4.244289 4.225695 0.000000 C17H22N2O4 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.075,-.2923,-.6274;1.4576,-.988,-2.1259;-2.0081,2.4706,-1.3819;-3.1241,-1.8971,-.4959;-2.2784,.1814,-1.1413;-4.2451,.0963,-.0889;3.0506,-1.8117,.4783;3.5976,-.5331,-.082;2.0899,-.6505,.171;3.2415,-2.1138,1.954;3.0435,-3.0502,-.3977;4.4264,.4178,.7133;1.1783,-.6798,-.9879;4.4582,1.7448,.5369;5.353,2.63,1.3649;3.6167,2.4624,-.4859;-1.0408,-.2725,-1.6966;-2.6292,1.5139,-.9916;-3.2219,-.6936,-.5474;-3.9583,1.5115,-.2435;-5.3053,-.4284,.7578;-5.1724,-.0148,2.1573;-5.0562,.3522,3.2953;3.8301,-.5838,-1.1433;1.6954,-.1306,1.0347;3.2128,-1.2122,2.5692;2.4574,-2.7905,2.306;4.2066,-2.6044,2.119;2.8998,-2.8074,-1.4498;3.9972,-3.5773,-.2911;2.2461,-3.735,-.0921;5.0685,-.0189,1.4748;5.9301,2.0608,2.0968;6.0555,3.1787,.7266;4.7645,3.3835,1.9016;2.9657,3.1977,.0013;4.254,3.0222,-1.1803;2.9898,1.7888,-1.0694;-.7171,.4193,-2.4731;-1.1705,-1.2765,-2.0972;-3.8401,2.0176,.7205;-4.7219,2.0351,-.826;-5.2629,-1.5173,.6781;-6.277,-.1059,.3683;-4.9534,.6615,4.3073; 0.3882166 0.1146713 0.1090668 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= 638 RedAO= T EigKep= 1.59D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74960824793 -1071.74960825 1 1.067332150258e+03 -6.297169792222e+03 2.259080111207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13999 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.73% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 2.06D+02 4.38D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 5.48D+01 1.54D+00. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 8.82D-01 1.23D-01. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 3.08D-03 6.37D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 8.54D-06 1.93D-04. 112 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 1.28D-08 7.21D-06. 37 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.64D-11 2.67D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.99D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 827 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.123 3.988 233.794 -1.415 0.794 202.568 294.794 0.431 346.132 -3.732 6.150 307.274 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98605.900S Wed Oct 9 21:18:42 2024 -19.17493 -19.13055 -19.12007 -19.11301 -14.38486 -14.37599 -10.32850 -10.31260 -10.30582 -10.27993 -10.26005 -10.24709 -10.20193 -10.19790 -10.18989 -10.18945 -10.18679 -10.18140 -10.16758 -10.16610 -10.16498 -10.16310 -10.15869 -1.12010 -1.09966 -1.07451 -1.02932 -1.00434 -0.95269 -0.88815 -0.82247 -0.81226 -0.77401 -0.75643 -0.73991 -0.72609 -0.70351 -0.69544 -0.69254 -0.65550 -0.64585 -0.59806 -0.58182 -0.56527 -0.56085 -0.54068 -0.53089 -0.52904 -0.51515 -0.50721 -0.49544 -0.48541 -0.48038 -0.47246 -0.47108 -0.46912 -0.45791 -0.44704 -0.44441 -0.43945 -0.43742 -0.43444 -0.42392 -0.41233 -0.40852 -0.40444 -0.39675 -0.38881 -0.38807 -0.38151 -0.37281 -0.36982 -0.35682 -0.33902 -0.32092 -0.31805 -0.31351 -0.30976 -0.30233 -0.30134 -0.29033 -0.28849 -0.28447 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3.84070 3.86059 3.88097 3.89206 3.92080 3.99007 4.04934 4.08488 4.11258 4.14016 4.15584 4.19020 4.27625 4.30971 4.35204 4.56125 4.59831 4.68522 4.90135 4.95198 5.04771 5.06390 5.07361 5.09339 5.12702 5.23838 5.27876 5.33457 5.41054 5.66013 5.75379 5.81844 5.89243 23.54540 23.69588 23.81123 23.82446 23.84818 23.86012 23.87338 23.88070 23.88575 23.90249 23.94079 23.96663 23.98739 23.99257 24.00090 24.26688 25.11735 35.48198 35.58060 49.92276 50.00390 50.03212 50.06147 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 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.002098 -0.238163 -0.305790 -0.338787 0.038700 -0.029639 0.463819 -0.290341 0.448054 -0.472821 -0.519233 -0.287635 -0.668041 0.474072 -0.513424 -0.750433 -0.132874 0.053538 0.075451 -0.185271 -0.916392 1.575976 -1.101625 0.184358 0.161754 0.142423 0.150743 0.145024 0.162851 0.140841 0.141770 0.114221 0.135578 0.145736 0.142232 0.153919 0.149149 0.159482 0.202881 0.206094 0.211498 0.190087 0.223435 0.192134 0.162549 -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 N N C C C C C C C C C C C C C C C C C 0.002098 -0.238163 -0.305790 -0.338787 0.038700 -0.029639 0.463819 -0.105983 0.609809 -0.034631 -0.073771 -0.173414 -0.668041 0.474072 -0.089879 -0.287882 0.276101 0.053538 0.075451 0.216314 -0.500822 1.575976 -0.939076 0.00000 -8.20410503e-01 5.27351214e-01 1.10553551e+00 2.38122972e+02 3.98800581e+00 2.33793505e+02 -1.41527752e+00 7.93937237e-01 2.02567790e+02 -1.8474 -0.0005 -0.0001 0.0007 1.3231 4.3005 7.7028 15.9075 20.7726 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6594 15.8955 20.7586 24.9191 39.8509 46.4651 64.9722 80.5535 90.7985 114.6830 126.7217 137.6542 141.4140 167.3926 181.9488 189.2596 206.8010 226.7253 232.0942 246.4068 260.3946 271.6587 290.5092 293.0668 304.5329 332.7272 352.4433 358.0562 388.4729 400.0835 419.1755 462.2404 478.4979 509.5394 518.6254 576.2316 588.0583 605.4354 650.0103 662.4373 664.8967 682.4969 718.2219 749.6202 761.9018 788.3517 810.8027 829.5794 836.2641 864.5419 901.1871 926.6015 937.9546 960.8082 964.5845 976.0409 981.9507 993.0787 1007.4814 1012.6795 1014.9647 1036.4876 1043.7775 1057.8021 1088.4269 1102.0039 1109.6345 1118.0217 1143.5507 1163.1097 1175.2790 1195.5207 1202.6007 1213.3414 1215.8120 1247.6721 1258.0825 1315.2555 1324.4642 1354.2198 1360.4881 1377.7873 1383.8563 1407.7155 1412.0872 1415.3519 1421.3541 1424.2077 1430.9564 1452.4567 1458.3047 1472.7921 1472.9597 1483.7001 1486.4059 1491.3783 1492.9760 1494.8458 1495.7807 1495.8741 1514.3050 1515.3415 1717.2079 1761.5350 1792.7256 1846.7331 2220.6035 3002.7534 3010.8774 3016.0006 3020.7476 3026.4529 3032.2355 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Imiprothrin_RR CONF290 gas Redundant internal coordinates found in file. 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5.318904 4.244289 4.225695 0.000000 C17H22N2O4 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.075,-.2923,-.6274;1.4576,-.988,-2.1259;-2.0081,2.4706,-1.3819;-3.1241,-1.8971,-.4959;-2.2784,.1814,-1.1413;-4.2451,.0963,-.0889;3.0506,-1.8117,.4783;3.5976,-.5331,-.082;2.0899,-.6505,.171;3.2415,-2.1138,1.954;3.0435,-3.0502,-.3977;4.4264,.4178,.7133;1.1783,-.6798,-.9879;4.4582,1.7448,.5369;5.353,2.63,1.3649;3.6167,2.4624,-.4859;-1.0408,-.2725,-1.6966;-2.6292,1.5139,-.9916;-3.2219,-.6936,-.5474;-3.9583,1.5115,-.2435;-5.3053,-.4284,.7578;-5.1724,-.0148,2.1573;-5.0562,.3522,3.2953;3.8301,-.5838,-1.1433;1.6954,-.1306,1.0347;3.2128,-1.2122,2.5692;2.4574,-2.7905,2.306;4.2066,-2.6044,2.119;2.8998,-2.8074,-1.4498;3.9972,-3.5773,-.2911;2.2461,-3.735,-.0921;5.0685,-.0189,1.4748;5.9301,2.0608,2.0968;6.0555,3.1787,.7266;4.7645,3.3835,1.9016;2.9657,3.1977,.0013;4.254,3.0222,-1.1803;2.9898,1.7888,-1.0694;-.7171,.4193,-2.4731;-1.1705,-1.2765,-2.0972;-3.8401,2.0176,.7205;-4.7219,2.0351,-.826;-5.2629,-1.5173,.6781;-6.277,-.1059,.3683;-4.9534,.6615,4.3073; 0.3882166 0.1146713 0.1090668 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= 638 RedAO= T EigKep= 1.59D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74960824788 -1071.74960825 1 1.067332150245e+03 -6.297169793461e+03 2.259080112460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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. PT556.600S Wed Oct 9 21:19:53 2024 -19.17493 -19.13055 -19.12007 -19.11301 -14.38486 -14.37599 -10.32850 -10.31260 -10.30582 -10.27993 -10.26005 -10.24709 -10.20193 -10.19789 -10.18989 -10.18945 -10.18679 -10.18140 -10.16758 -10.16610 -10.16498 -10.16310 -10.15869 -1.12010 -1.09966 -1.07451 -1.02932 -1.00434 -0.95269 -0.88815 -0.82247 -0.81226 -0.77401 -0.75643 -0.73991 -0.72609 -0.70351 -0.69544 -0.69254 -0.65550 -0.64585 -0.59806 -0.58182 -0.56527 -0.56085 -0.54068 -0.53089 -0.52904 -0.51515 -0.50721 -0.49544 -0.48541 -0.48038 -0.47246 -0.47108 -0.46912 -0.45791 -0.44704 -0.44441 -0.43945 -0.43742 -0.43444 -0.42392 -0.41233 -0.40852 -0.40444 -0.39675 -0.38881 -0.38807 -0.38151 -0.37281 -0.36982 -0.35682 -0.33902 -0.32092 -0.31805 -0.31351 -0.30976 -0.30233 -0.30134 -0.29033 -0.28849 -0.28447 -0.27664 -0.23849 -0.03380 -0.01645 -0.01353 -0.00480 0.00007 0.00873 0.01109 0.01157 0.01585 0.01914 0.02209 0.02265 0.02811 0.03225 0.03718 0.04114 0.04283 0.04502 0.04604 0.05278 0.05389 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0.49919 0.50944 0.51707 0.52150 0.52738 0.53094 0.53695 0.54542 0.55060 0.55410 0.55872 0.56330 0.57421 0.57899 0.58088 0.58736 0.59155 0.59899 0.59968 0.60438 0.61231 0.61551 0.62476 0.62530 0.63491 0.64055 0.64262 0.64775 0.64906 0.65504 0.66059 0.66317 0.66786 0.66982 0.67445 0.67681 0.67933 0.68722 0.68999 0.69746 0.69784 0.69946 0.70390 0.70548 0.71146 0.71351 0.72062 0.72349 0.72713 0.72926 0.73900 0.74078 0.75214 0.75432 0.75998 0.76493 0.77060 0.77556 0.78258 0.78845 0.79462 0.80517 0.81237 0.81409 0.83403 0.84043 0.84418 0.85610 0.86079 0.87593 0.89306 0.89593 0.91563 0.92556 0.93020 0.94263 0.94906 0.95242 0.95693 0.97390 0.97661 0.99755 1.00548 1.01701 1.02894 1.03868 1.04570 1.05669 1.06972 1.07883 1.08659 1.09751 1.11039 1.12357 1.12863 1.13113 1.14105 1.14702 1.15404 1.15567 1.17036 1.17265 1.19657 1.20460 1.20718 1.20997 1.21669 1.23807 1.24268 1.24616 1.25795 1.26990 1.28403 1.28573 1.28686 1.29793 1.30848 1.31541 1.32784 1.33981 1.34687 1.35921 1.37085 1.37854 1.39133 1.40061 1.40437 1.41329 1.41937 1.42315 1.43666 1.44606 1.45339 1.46470 1.47158 1.47681 1.48153 1.48543 1.49125 1.49467 1.50504 1.50896 1.51716 1.52286 1.53913 1.54910 1.56671 1.56989 1.57300 1.57458 1.57903 1.59036 1.59290 1.59517 1.60076 1.61091 1.61287 1.62185 1.63258 1.63539 1.64155 1.64948 1.64990 1.65598 1.66858 1.68065 1.68505 1.69312 1.69849 1.69982 1.70574 1.71587 1.72099 1.73605 1.73973 1.74766 1.75166 1.76027 1.76674 1.77027 1.77763 1.78963 1.79627 1.80282 1.81115 1.82407 1.83496 1.84215 1.85478 1.85960 1.87167 1.87720 1.89173 1.89889 1.91361 1.92967 1.94158 1.94623 1.95181 1.95495 1.95747 1.96851 1.97420 1.99901 2.01054 2.01877 2.03337 2.03893 2.05528 2.06411 2.07014 2.08791 2.10029 2.10573 2.10840 2.13324 2.14121 2.15628 2.16451 2.17434 2.18454 2.19100 2.19876 2.21255 2.21893 2.23606 2.24636 2.26293 2.29899 2.31618 2.34907 2.35925 2.37139 2.38416 2.39424 2.40167 2.41490 2.42204 2.43627 2.45277 2.45674 2.46250 2.46743 2.47991 2.49421 2.49804 2.50298 2.51262 2.51650 2.51880 2.52186 2.53183 2.54409 2.54536 2.55391 2.56376 2.57547 2.58236 2.59816 2.60026 2.60259 2.60828 2.62342 2.63005 2.63361 2.63913 2.64360 2.65534 2.65730 2.66689 2.69023 2.69588 2.69954 2.71052 2.71354 2.73545 2.75029 2.75455 2.76448 2.77230 2.78516 2.78797 2.80541 2.82187 2.84411 2.85197 2.85842 2.87053 2.87242 2.88145 2.88782 2.89473 2.90330 2.90742 2.91058 2.91760 2.92472 2.93428 2.95126 2.96302 2.97418 2.98462 2.99255 2.99461 3.00713 3.01028 3.02190 3.06145 3.06875 3.08484 3.09905 3.10715 3.11824 3.13277 3.15573 3.17952 3.19999 3.21423 3.22147 3.22978 3.25161 3.29671 3.32402 3.35570 3.36295 3.37072 3.38066 3.40879 3.46362 3.47914 3.50445 3.53810 3.54366 3.54802 3.58212 3.59239 3.61854 3.65937 3.66896 3.70088 3.71722 3.73877 3.74108 3.75995 3.78838 3.80880 3.81638 3.83025 3.83667 3.83723 3.83944 3.84070 3.86059 3.88097 3.89206 3.92080 3.99007 4.04934 4.08488 4.11258 4.14016 4.15584 4.19020 4.27625 4.30971 4.35204 4.56125 4.59831 4.68522 4.90135 4.95198 5.04771 5.06390 5.07361 5.09339 5.12702 5.23838 5.27876 5.33457 5.41054 5.66013 5.75379 5.81844 5.89243 23.54540 23.69588 23.81123 23.82446 23.84818 23.86012 23.87338 23.88070 23.88575 23.90249 23.94079 23.96663 23.98739 23.99257 24.00090 24.26688 25.11735 35.48198 35.58060 49.92276 50.00390 50.03212 50.06147 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 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.002098 -0.238163 -0.305790 -0.338787 0.038700 -0.029639 0.463819 -0.290341 0.448054 -0.472821 -0.519233 -0.287636 -0.668041 0.474073 -0.513424 -0.750433 -0.132874 0.053538 0.075451 -0.185271 -0.916392 1.575978 -1.101627 0.184358 0.161754 0.142423 0.150743 0.145024 0.162851 0.140841 0.141770 0.114221 0.135578 0.145736 0.142232 0.153919 0.149149 0.159482 0.202881 0.206094 0.211498 0.190087 0.223435 0.192134 0.162549 -0.00000 -2.0853 1.3404 2.8100 3.7471 -113.5196 -146.0767 -136.2462 -5.2295 2.8703 1.9320 18.4279 -14.1292 -4.2987 -5.2295 2.8703 1.9320 -117.8518 -9.3443 22.8972 30.8564 36.4538 6.8313 -35.8720 9.7382 12.2757 -15.7076 -10052.8165 -2347.2212 -1438.6854 -75.5482 132.2956 11.8428 29.1472 -101.8466 42.2517 -2119.5239 -1968.0228 -672.0938 -7.0172 -14.9933 -28.5702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Imiprothrin_RR CONF290 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7496082 RMSD=5.634e-09 Dipole=0.4965217,-1.3795567,-0.1538481 Quadrupole=13.6131667,-2.3725202,-11.2406464,-3.3363492,-2.4657889,0.0942053 PG=C01 [X(C17H22N2O4)] 0 0.1571315786 0.6449459613 0.133885437 0 -0.9210228527 2.6175276978 0.2920491262 0 2.2304065709 0.092086166 -2.574494886 0 3.0549026372 0.180826667 1.9443162388 0 2.4191737393 0.4266790144 -0.2889675116 0 4.0324694297 -1.0298066802 0.2196540178 0 -3.155202168 0.8374723233 1.6478794405 0 -3.5283241802 1.146961069 0.2291380451 0 -2.1436026558 0.5580154952 0.5235111902 0 -3.7346996242 -0.3987267833 2.3120464266 0 -2.9180197833 1.9868759325 2.6091678989 0 -4.536533885 0.3618476818 -0.5393631205 0 -0.9552624774 1.4065768457 0.3162424223 0 -4.5157968582 0.1701435333 -1.8645265303 0 -5.5966435637 -0.6104398353 -2.5662131289 0 -3.4290618942 0.7059186656 -2.7596170199 0 1.3738307569 1.3830417103 -0.0928416806 0 2.7214310196 -0.1669681257 -1.5043899061 0 3.1666862189 -0.1261568815 0.7807116972 0 3.8020227081 -1.2004868466 -1.2040286624 0 4.8259687873 -1.9428034447 1.0278026508 0 4.3248898341 -3.3192905795 0.9880165625 0 3.9098005934 -4.4448915996 0.9255959834 0 -3.46857943 2.2042298015 -0.0190408129 0 -1.9927996928 -0.4860735172 0.2806519145 0 -3.8687230727 -1.2232850308 1.6089930405 0 -3.0755088492 -0.7407361141 3.1152157463 0 -4.7103236716 -0.1698745615 2.7537547489 0 -2.4973167326 2.8588237312 2.1097697997 0 -3.86706853 2.2769226269 3.0714512554 0 -2.2335114228 1.6866546677 3.4089455712 0 -5.3603360563 -0.0598432077 0.0319693263 0 -6.3502569944 -0.9849734276 -1.8702054477 0 -6.1010579094 0.0111326201 -3.3153788495 0 -5.1706661457 -1.4651426673 -3.1049090293 0 -2.9297534314 -0.1139714808 -3.2890062607 0 -3.85566807 1.3597216472 -3.5291602759 0 -2.6711118607 1.2705618457 -2.2174204778 0 1.2717987865 1.9963924987 -0.9871336226 0 1.6026782147 1.9961333168 0.7773403806 0 3.4319435874 -2.202413876 -1.4462010735 0 4.6952557573 -0.999731836 -1.8026591695 0 4.8029697996 -1.5598396726 2.050827057 0 5.8674355127 -1.9191383871 0.6891318922 0 3.5410723496 -5.441299189 0.8864078927 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1571,.6449,.1339;-.921,2.6175,.292;2.2304,.0921,-2.5745;3.0549,.1808,1.9443;2.4192,.4267,-.289;4.0325,-1.0298,.2197;-3.1552,.8375,1.6479;-3.5283,1.147,.2291;-2.1436,.558,.5235;-3.7347,-.3987,2.312;-2.918,1.9869,2.6092;-4.5365,.3618,-.5394;-.9553,1.4066,.3162;-4.5158,.1701,-1.8645;-5.5966,-.6104,-2.5662;-3.4291,.7059,-2.7596;1.3738,1.383,-.0928;2.7214,-.167,-1.5044;3.1667,-.1262,.7807;3.802,-1.2005,-1.204;4.826,-1.9428,1.0278;4.3249,-3.3193,.988;3.9098,-4.4449,.9256;-3.4686,2.2042,-.019;-1.9928,-.4861,.2807;-3.8687,-1.2233,1.609;-3.0755,-.7407,3.1152;-4.7103,-.1699,2.7538;-2.4973,2.8588,2.1098;-3.8671,2.2769,3.0715;-2.2335,1.6867,3.4089;-5.3603,-.0598,.032;-6.3503,-.985,-1.8702;-6.1011,.0111,-3.3154;-5.1707,-1.4651,-3.1049;-2.9298,-.114,-3.289;-3.8557,1.3597,-3.5292;-2.6711,1.2706,-2.2174;1.2718,1.9964,-.9871;1.6027,1.9961,.7773;3.4319,-2.2024,-1.4462;4.6953,-.9997,-1.8027;4.803,-1.5598,2.0508;5.8674,-1.9191,.6891;3.5411,-5.4413,.8864; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Imiprothrin_RR CONF290 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 42 43 44 45 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 1899.0526924559 45 45 45 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 -0.0447699475 0.000000 2.253555 0.000000 3.455351 4.952417 0.000000 3.448209 4.947270 4.594271 0.000000 2.311554 4.036621 2.317589 2.334984 0.000000 4.222605 6.151859 3.509037 2.322871 2.232212 0.000000 3.647026 3.162029 6.883954 6.251757 5.915555 7.562353 0.000000 3.720709 2.994085 6.491232 6.871254 6.013316 7.867910 1.499277 0.000000 2.335111 2.406214 5.380213 5.402353 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3.429059 1.772810 0.000000 6.582377 6.801984 7.581700 9.791010 8.313494 9.794894 5.652710 4.542713 5.140206 5.704616 7.045674 3.212794 6.141716 2.154429 1.096434 2.804625 7.746944 8.156722 9.295288 9.175649 10.827750 10.505022 10.372018 5.087630 4.745465 4.896368 6.603363 6.017772 7.282607 7.338245 7.809674 3.442506 1.773835 1.757645 0.000000 4.671296 4.931536 5.213467 7.955544 6.156586 7.849968 5.032784 3.784914 3.950302 5.665758 6.261163 3.220044 4.382750 2.150674 2.807350 1.096258 5.565730 5.926512 7.330029 7.130530 9.062599 9.010929 9.126842 4.044387 3.709286 5.109074 6.436469 6.299882 6.178292 6.859326 6.970622 4.115767 3.804140 3.173881 2.623213 0.000000 5.480088 4.979544 6.289562 8.894084 7.123416 9.054621 5.250251 3.778522 4.471918 6.101350 6.241120 3.224627 4.816811 2.149854 2.799964 1.096197 6.257514 7.049022 8.372353 8.402448 10.346178 10.450817 10.669625 3.630974 4.625139 5.750888 7.012011 6.522662 5.990823 6.664042 7.132713 4.118353 3.804300 2.627959 3.144689 1.756919 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5.318904 4.244289 4.225695 0.000000 C17H22N2O4 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.075,-.2923,-.6274;1.4576,-.988,-2.1259;-2.0081,2.4706,-1.3819;-3.1241,-1.8971,-.4959;-2.2784,.1814,-1.1413;-4.2451,.0963,-.0889;3.0506,-1.8117,.4783;3.5976,-.5331,-.082;2.0899,-.6505,.171;3.2415,-2.1138,1.954;3.0435,-3.0502,-.3977;4.4264,.4178,.7133;1.1783,-.6798,-.9879;4.4582,1.7448,.5369;5.353,2.63,1.3649;3.6167,2.4624,-.4859;-1.0408,-.2725,-1.6966;-2.6292,1.5139,-.9916;-3.2219,-.6936,-.5474;-3.9583,1.5115,-.2435;-5.3053,-.4284,.7578;-5.1724,-.0148,2.1573;-5.0562,.3522,3.2953;3.8301,-.5838,-1.1433;1.6954,-.1306,1.0347;3.2128,-1.2122,2.5692;2.4574,-2.7905,2.306;4.2066,-2.6044,2.119;2.8998,-2.8074,-1.4498;3.9972,-3.5773,-.2911;2.2461,-3.735,-.0921;5.0685,-.0189,1.4748;5.9301,2.0608,2.0968;6.0555,3.1787,.7266;4.7645,3.3835,1.9016;2.9657,3.1977,.0013;4.254,3.0222,-1.1803;2.9898,1.7888,-1.0694;-.7171,.4193,-2.4731;-1.1705,-1.2765,-2.0972;-3.8401,2.0176,.7205;-4.7219,2.0351,-.826;-5.2629,-1.5173,.6781;-6.277,-.1059,.3683;-4.9534,.6615,4.3073; 0.3882166 0.1146713 0.1090668 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= 638 RedAO= T EigKep= 1.59D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 647 647 647 647 647 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74960824788 -1071.74960825 1 1.067332150245e+03 -6.297169793461e+03 2.259080112460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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 5.1591 240.32 0.0015 0.000 85 86 0.70455 -1071.56001557 2 Singlet-A 5.3408 232.14 0.0008 0.000 75 86 0.11714 78 86 0.15046 82 86 0.64796 83 86 -0.13634 3 Singlet-A 5.4478 227.58 0.1863 0.000 84 87 -0.10178 85 87 0.66353 85 92 0.12884 4 Singlet-A 5.6914 217.84 0.0202 0.000 81 87 -0.24688 83 87 0.25741 84 86 -0.13279 84 87 0.43556 84 92 0.13376 85 87 0.16743 85 88 0.11805 85 90 -0.19861 5 Singlet-A 5.7012 217.47 0.0040 0.000 81 87 -0.10645 84 87 0.16963 85 88 -0.33516 85 89 -0.13725 85 90 0.52731 85 91 -0.10085 6 Singlet-A 5.8378 212.38 0.0003 0.000 85 88 0.59967 85 90 0.32702 7 Singlet-A 5.8592 211.61 0.0341 0.000 83 86 -0.33784 84 86 0.59553 8 Singlet-A 6.0270 205.71 0.0009 0.000 85 89 0.68432 85 90 0.14265 9 Singlet-A 6.1933 200.19 0.0289 0.000 81 86 -0.13765 83 86 0.57546 84 86 0.33315 10 Singlet-A 6.2182 199.39 0.0735 0.000 85 90 0.17995 85 91 0.28173 85 92 0.48417 85 94 0.29958 85 98 0.10061 PT39575.100S Wed Oct 9 22:44:53 2024 -19.17493 -19.13055 -19.12007 -19.11301 -14.38486 -14.37599 -10.32850 -10.31260 -10.30582 -10.27993 -10.26005 -10.24709 -10.20193 -10.19789 -10.18989 -10.18945 -10.18679 -10.18140 -10.16758 -10.16610 -10.16498 -10.16310 -10.15869 -1.12010 -1.09966 -1.07451 -1.02932 -1.00434 -0.95269 -0.88815 -0.82247 -0.81226 -0.77401 -0.75643 -0.73991 -0.72609 -0.70351 -0.69544 -0.69254 -0.65550 -0.64585 -0.59806 -0.58182 -0.56527 -0.56085 -0.54068 -0.53089 -0.52904 -0.51515 -0.50721 -0.49544 -0.48541 -0.48038 -0.47246 -0.47108 -0.46912 -0.45791 -0.44704 -0.44441 -0.43945 -0.43742 -0.43444 -0.42392 -0.41233 -0.40852 -0.40444 -0.39675 -0.38881 -0.38807 -0.38151 -0.37281 -0.36982 -0.35682 -0.33902 -0.32092 -0.31805 -0.31351 -0.30976 -0.30233 -0.30134 -0.29033 -0.28849 -0.28447 -0.27664 -0.23849 -0.03380 -0.01645 -0.01353 -0.00480 0.00007 0.00873 0.01109 0.01157 0.01585 0.01914 0.02209 0.02265 0.02811 0.03225 0.03718 0.04114 0.04283 0.04502 0.04604 0.05278 0.05389 0.05518 0.06182 0.06211 0.06584 0.06988 0.07193 0.07616 0.08023 0.08198 0.08548 0.08863 0.09599 0.09955 0.10320 0.10507 0.10788 0.11068 0.11497 0.11765 0.12146 0.12301 0.12460 0.12728 0.12847 0.13313 0.13651 0.13875 0.14322 0.14570 0.14637 0.14819 0.15316 0.15495 0.15823 0.15851 0.16064 0.16378 0.17098 0.17509 0.17631 0.17884 0.18324 0.18403 0.18637 0.18780 0.19166 0.19185 0.19483 0.19692 0.19970 0.20631 0.20939 0.21179 0.21389 0.21648 0.21910 0.22122 0.22472 0.22599 0.22795 0.22908 0.23366 0.23529 0.23819 0.23918 0.24118 0.24532 0.24759 0.25026 0.25400 0.25680 0.26047 0.26249 0.26511 0.26907 0.27166 0.27278 0.28066 0.28433 0.28645 0.29027 0.29361 0.29536 0.29951 0.30020 0.30121 0.30385 0.30756 0.30990 0.31416 0.32015 0.32380 0.32887 0.33071 0.33363 0.33775 0.34440 0.34733 0.35010 0.35741 0.35912 0.36506 0.37007 0.37274 0.37720 0.37985 0.38261 0.38603 0.39394 0.39911 0.40803 0.40899 0.42130 0.42632 0.43026 0.43659 0.44435 0.44838 0.45092 0.45548 0.46027 0.46309 0.47117 0.47747 0.48254 0.49919 0.50944 0.51707 0.52150 0.52738 0.53094 0.53695 0.54542 0.55060 0.55410 0.55872 0.56330 0.57421 0.57899 0.58088 0.58736 0.59155 0.59899 0.59968 0.60438 0.61231 0.61551 0.62476 0.62530 0.63491 0.64055 0.64262 0.64775 0.64906 0.65504 0.66059 0.66317 0.66786 0.66982 0.67445 0.67681 0.67933 0.68722 0.68999 0.69746 0.69784 0.69946 0.70390 0.70548 0.71146 0.71351 0.72062 0.72349 0.72713 0.72926 0.73900 0.74078 0.75214 0.75432 0.75998 0.76493 0.77060 0.77556 0.78258 0.78845 0.79462 0.80517 0.81237 0.81409 0.83403 0.84043 0.84418 0.85610 0.86079 0.87593 0.89306 0.89593 0.91563 0.92556 0.93020 0.94263 0.94906 0.95242 0.95693 0.97390 0.97661 0.99755 1.00548 1.01701 1.02894 1.03868 1.04570 1.05669 1.06972 1.07883 1.08659 1.09751 1.11039 1.12357 1.12863 1.13113 1.14105 1.14702 1.15404 1.15567 1.17036 1.17265 1.19657 1.20460 1.20718 1.20997 1.21669 1.23807 1.24268 1.24616 1.25795 1.26990 1.28403 1.28573 1.28686 1.29793 1.30848 1.31541 1.32784 1.33981 1.34687 1.35921 1.37085 1.37854 1.39133 1.40061 1.40437 1.41329 1.41937 1.42315 1.43666 1.44606 1.45339 1.46470 1.47158 1.47681 1.48153 1.48543 1.49125 1.49467 1.50504 1.50896 1.51716 1.52286 1.53913 1.54910 1.56671 1.56989 1.57300 1.57458 1.57903 1.59036 1.59290 1.59517 1.60076 1.61091 1.61287 1.62185 1.63258 1.63539 1.64155 1.64948 1.64990 1.65598 1.66858 1.68065 1.68505 1.69312 1.69849 1.69982 1.70574 1.71587 1.72099 1.73605 1.73973 1.74766 1.75166 1.76027 1.76674 1.77027 1.77763 1.78963 1.79627 1.80282 1.81115 1.82407 1.83496 1.84215 1.85478 1.85960 1.87167 1.87720 1.89173 1.89889 1.91361 1.92967 1.94158 1.94623 1.95181 1.95495 1.95747 1.96851 1.97420 1.99901 2.01054 2.01877 2.03337 2.03893 2.05528 2.06411 2.07014 2.08791 2.10029 2.10573 2.10840 2.13324 2.14121 2.15628 2.16451 2.17434 2.18454 2.19100 2.19876 2.21255 2.21893 2.23606 2.24636 2.26293 2.29899 2.31618 2.34907 2.35925 2.37139 2.38416 2.39424 2.40167 2.41490 2.42204 2.43627 2.45277 2.45674 2.46250 2.46743 2.47991 2.49421 2.49804 2.50298 2.51262 2.51650 2.51880 2.52186 2.53183 2.54409 2.54536 2.55391 2.56376 2.57547 2.58236 2.59816 2.60026 2.60259 2.60828 2.62342 2.63005 2.63361 2.63913 2.64360 2.65534 2.65730 2.66689 2.69023 2.69588 2.69954 2.71052 2.71354 2.73545 2.75029 2.75455 2.76448 2.77230 2.78516 2.78797 2.80541 2.82187 2.84411 2.85197 2.85842 2.87053 2.87242 2.88145 2.88782 2.89473 2.90330 2.90742 2.91058 2.91760 2.92472 2.93428 2.95126 2.96302 2.97418 2.98462 2.99255 2.99461 3.00713 3.01028 3.02190 3.06145 3.06875 3.08484 3.09905 3.10715 3.11824 3.13277 3.15573 3.17952 3.19999 3.21423 3.22147 3.22978 3.25161 3.29671 3.32402 3.35570 3.36295 3.37072 3.38066 3.40879 3.46362 3.47914 3.50445 3.53810 3.54366 3.54802 3.58212 3.59239 3.61854 3.65937 3.66896 3.70088 3.71722 3.73877 3.74108 3.75995 3.78838 3.80880 3.81638 3.83025 3.83667 3.83723 3.83944 3.84070 3.86059 3.88097 3.89206 3.92080 3.99007 4.04934 4.08488 4.11258 4.14016 4.15584 4.19020 4.27625 4.30971 4.35204 4.56125 4.59831 4.68522 4.90135 4.95198 5.04771 5.06390 5.07361 5.09339 5.12702 5.23838 5.27876 5.33457 5.41054 5.66013 5.75379 5.81844 5.89243 23.54540 23.69588 23.81123 23.82446 23.84818 23.86012 23.87338 23.88070 23.88575 23.90249 23.94079 23.96663 23.98739 23.99257 24.00090 24.26688 25.11735 35.48198 35.58060 49.92276 50.00390 50.03212 50.06147 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 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.002098 -0.238163 -0.305790 -0.338787 0.038700 -0.029639 0.463819 -0.290341 0.448054 -0.472821 -0.519233 -0.287636 -0.668041 0.474073 -0.513424 -0.750433 -0.132874 0.053538 0.075451 -0.185271 -0.916392 1.575978 -1.101627 0.184358 0.161754 0.142423 0.150743 0.145024 0.162851 0.140841 0.141770 0.114221 0.135578 0.145736 0.142232 0.153919 0.149149 0.159482 0.202881 0.206094 0.211498 0.190087 0.223435 0.192134 0.162549 -0.00000 -2.0853 1.3404 2.8100 3.7471 -113.5196 -146.0767 -136.2462 -5.2295 2.8703 1.9320 18.4279 -14.1292 -4.2987 -5.2295 2.8703 1.9320 -117.8518 -9.3443 22.8972 30.8564 36.4538 6.8313 -35.8720 9.7382 12.2757 -15.7076 -10052.8165 -2347.2212 -1438.6854 -75.5482 132.2956 11.8428 29.1472 -101.8466 42.2517 -2119.5239 -1968.0228 -672.0938 -7.0172 -14.9933 -28.5702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Imiprothrin_RR CONF290 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7496082 RMSD=5.751e-09 PG=C01 [X(C17H22N2O4)] 0 0.1571315786 0.6449459613 0.133885437 0 -0.9210228527 2.6175276978 0.2920491262 0 2.2304065709 0.092086166 -2.574494886 0 3.0549026372 0.180826667 1.9443162388 0 2.4191737393 0.4266790144 -0.2889675116 0 4.0324694297 -1.0298066802 0.2196540178 0 -3.155202168 0.8374723233 1.6478794405 0 -3.5283241802 1.146961069 0.2291380451 0 -2.1436026558 0.5580154952 0.5235111902 0 -3.7346996242 -0.3987267833 2.3120464266 0 -2.9180197833 1.9868759325 2.6091678989 0 -4.536533885 0.3618476818 -0.5393631205 0 -0.9552624774 1.4065768457 0.3162424223 0 -4.5157968582 0.1701435333 -1.8645265303 0 -5.5966435637 -0.6104398353 -2.5662131289 0 -3.4290618942 0.7059186656 -2.7596170199 0 1.3738307569 1.3830417103 -0.0928416806 0 2.7214310196 -0.1669681257 -1.5043899061 0 3.1666862189 -0.1261568815 0.7807116972 0 3.8020227081 -1.2004868466 -1.2040286624 0 4.8259687873 -1.9428034447 1.0278026508 0 4.3248898341 -3.3192905795 0.9880165625 0 3.9098005934 -4.4448915996 0.9255959834 0 -3.46857943 2.2042298015 -0.0190408129 0 -1.9927996928 -0.4860735172 0.2806519145 0 -3.8687230727 -1.2232850308 1.6089930405 0 -3.0755088492 -0.7407361141 3.1152157463 0 -4.7103236716 -0.1698745615 2.7537547489 0 -2.4973167326 2.8588237312 2.1097697997 0 -3.86706853 2.2769226269 3.0714512554 0 -2.2335114228 1.6866546677 3.4089455712 0 -5.3603360563 -0.0598432077 0.0319693263 0 -6.3502569944 -0.9849734276 -1.8702054477 0 -6.1010579094 0.0111326201 -3.3153788495 0 -5.1706661457 -1.4651426673 -3.1049090293 0 -2.9297534314 -0.1139714808 -3.2890062607 0 -3.85566807 1.3597216472 -3.5291602759 0 -2.6711118607 1.2705618457 -2.2174204778 0 1.2717987865 1.9963924987 -0.9871336226 0 1.6026782147 1.9961333168 0.7773403806 0 3.4319435874 -2.202413876 -1.4462010735 0 4.6952557573 -0.999731836 -1.8026591695 0 4.8029697996 -1.5598396726 2.050827057 0 5.8674355127 -1.9191383871 0.6891318922 0 3.5410723496 -5.441299189 0.8864078927 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1571,.6449,.1339;-.921,2.6175,.292;2.2304,.0921,-2.5745;3.0549,.1808,1.9443;2.4192,.4267,-.289;4.0325,-1.0298,.2197;-3.1552,.8375,1.6479;-3.5283,1.147,.2291;-2.1436,.558,.5235;-3.7347,-.3987,2.312;-2.918,1.9869,2.6092;-4.5365,.3618,-.5394;-.9553,1.4066,.3162;-4.5158,.1701,-1.8645;-5.5966,-.6104,-2.5662;-3.4291,.7059,-2.7596;1.3738,1.383,-.0928;2.7214,-.167,-1.5044;3.1667,-.1262,.7807;3.802,-1.2005,-1.204;4.826,-1.9428,1.0278;4.3249,-3.3193,.988;3.9098,-4.4449,.9256;-3.4686,2.2042,-.019;-1.9928,-.4861,.2807;-3.8687,-1.2233,1.609;-3.0755,-.7407,3.1152;-4.7103,-.1699,2.7538;-2.4973,2.8588,2.1098;-3.8671,2.2769,3.0715;-2.2335,1.6867,3.4089;-5.3603,-.0598,.032;-6.3503,-.985,-1.8702;-6.1011,.0111,-3.3154;-5.1707,-1.4651,-3.1049;-2.9298,-.114,-3.289;-3.8557,1.3597,-3.5292;-2.6711,1.2706,-2.2174;1.2718,1.9964,-.9871;1.6027,1.9961,.7773;3.4319,-2.2024,-1.4462;4.6953,-.9997,-1.8027;4.803,-1.5598,2.0508;5.8674,-1.9191,.6891;3.5411,-5.4413,.8864; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Imiprothrin_RR CONF290 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 42 43 44 45 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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3.992913 5.318904 4.244289 4.225695 0.000000 C17H22N2O4 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 0 0 0 0 296.1928999999998 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0.3882166 0.1146713 0.1090668 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= 1095 RedAO= T EigKep= 1.30D-06 NBF= 1095 NBsUse= 1094 1.00D-06 EigRej= 9.31D-07 NBFU= 1094 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= 1183 1183 1183 1183 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75547917187 -1071.82248628808 -0.067007116209 -1071.82245149060 0.000034797475 -1071.82274842309 -0.000296932485 -1071.82282594087 -0.000077517783 -1071.82283150767 -0.000005566799 -1071.82283209295 -0.000000585283 -1071.82283215095 -0.000000057996 -1071.82283216226 -0.000000011316 -1071.82283216325 -0.000000000989 -1071.82283216339 -0.000000000139 -1071.82283216 11 1.067006743358e+03 -6.297216332849e+03 2.259378834819e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515752 LenY= 1410994230 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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4.69951 4.70927 4.72646 4.72976 4.74479 4.76227 4.77138 4.77931 4.80015 4.80546 4.81812 4.82736 4.84127 4.86034 4.88528 4.90923 4.92380 4.94323 4.95846 4.96128 5.00341 5.04270 5.07282 5.08995 5.10547 5.11372 5.12257 5.12964 5.14788 5.15767 5.18399 5.22728 5.25342 5.27421 5.30110 5.32058 5.33949 5.35161 5.35948 5.36252 5.40025 5.42019 5.43451 5.45812 5.48034 5.53053 5.54975 5.55479 5.58602 5.58875 5.60297 5.60950 5.62393 5.63478 5.64094 5.65193 5.68545 5.69064 5.70443 5.71790 5.73054 5.74813 5.75265 5.75799 5.75939 5.77488 5.78582 5.79017 5.79107 5.81820 5.82390 5.84614 5.85630 5.86332 5.86491 5.87991 5.89766 5.90681 5.93041 5.96305 5.97779 6.00123 6.01127 6.06100 6.09121 6.09374 6.17293 6.26910 6.33826 6.36210 6.36749 6.39315 6.46076 6.59508 6.71109 6.80092 6.85304 6.94310 6.99221 6.99929 7.01808 7.06988 7.10759 7.11576 7.12211 7.15059 7.19861 7.21684 7.25351 7.26393 7.26788 7.28584 7.28759 7.29024 7.30275 7.32645 7.33443 7.34703 7.35765 7.36289 7.37686 7.37997 7.39734 7.40684 7.43489 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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 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.472991 -0.740604 -0.771043 -0.787214 -0.805148 -0.758709 0.432002 -0.034380 -0.260585 -0.435700 -0.453534 -0.673255 0.617520 0.540687 -0.587217 -0.541743 0.399947 0.716259 1.207861 0.176089 -0.525972 0.344451 -0.145923 0.152184 0.117939 0.159418 0.142557 0.146580 0.171888 0.136660 0.142951 0.124570 0.127923 0.155674 0.154160 0.161823 0.153100 0.196833 0.175996 0.178069 0.183642 0.167398 0.202117 0.174802 0.232919 -0.00000 -2.0559 1.2965 2.7972 3.7056 -113.5401 -145.8681 -136.0670 -5.0138 2.7451 1.8512 18.2850 -14.0430 -4.2420 -5.0138 2.7451 1.8512 -117.4680 -9.3787 21.6071 30.2356 35.0679 5.3986 -35.9938 9.4614 11.8476 -15.3428 -10043.4304 -2344.3969 -1438.5273 -73.4062 128.3577 12.7504 28.3693 -100.6014 41.7080 -2120.5465 -1966.7537 -671.2988 -8.4781 -14.8419 -27.4099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2024-10-09T00:00:00.000 0 Single Point Imiprothrin_RR CONF290 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.8228322 RMSD=4.635e-09 Dipole=0.4866707,-1.3671791,-0.139431 Quadrupole=13.4686687,-2.347196,-11.1214727,-3.3382577,-2.321958,0.0045941 PG=C01 [X(C17H22N2O4)] 0 0.1571315786 0.6449459613 0.133885437 0 -0.9210228527 2.6175276978 0.2920491262 0 2.2304065709 0.092086166 -2.574494886 0 3.0549026372 0.180826667 1.9443162388 0 2.4191737393 0.4266790144 -0.2889675116 0 4.0324694297 -1.0298066802 0.2196540178 0 -3.155202168 0.8374723233 1.6478794405 0 -3.5283241802 1.146961069 0.2291380451 0 -2.1436026558 0.5580154952 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