Gaussian 16 GINC-HAMILTON25 ALCAMI Optimization Pyriproxyfen CONF136 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 85 85 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C20H19NO3)] C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 302.2188999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9334,1.9021,-.219;2.7009,-.7675,.8008;-2.5686,2.0436,-.1842;2.3253,-1.9578,-1.1247;3.9219,-.2685,.2609;3.6578,.8233,-.77;4.7366,.2225,1.4406;1.5765,1.8515,-.2385;.9023,2.1676,.9358;.8468,1.572,-1.3889;-1.2016,1.9384,-.192;1.9326,-1.5796,.0717;-.4804,2.215,.9596;-.5394,1.6085,-1.3619;-3.3173,.9802,.2096;.7265,-1.9933,.6507;-2.7978,-.2889,.4339;-4.6789,1.2176,.3731;-.0723,-2.8438,-.0786;1.5384,-2.778,-1.8165;.3333,-3.2546,-1.3468;-3.6527,-1.3106,.8252;-5.5151,.1867,.762;-5.0087,-1.0858,.9933;4.4596,-1.0729,-.2527;4.6176,1.2241,-1.1043;3.1633,.3959,-1.6449;4.9193,-.5845,2.1491;5.7037,.5906,1.0978;4.2348,1.0348,1.9649;1.4718,2.3833,1.8301;1.3465,1.3411,-2.3206;-1.0021,2.4712,1.8729;-1.1058,1.3998,-2.2602;.4478,-1.6471,1.6363;-1.7427,-.488,.3004;-5.0688,2.2111,.1941;-1.0105,-3.1909,.3347;1.9008,-3.0648,-2.7972;-.2714,-3.9182,-1.9475;-3.2457,-2.2986,.9996;-6.5721,.381,.8888;-5.6643,-1.8894,1.2995; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491504/Gau-3245820.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491504/" 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 Pyriproxyfen CONF136 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 -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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.4113 1.3579 1.4252 1.3347 1.3711 1.3589 1.3148 1.3307 1.5246 1.5155 1.0955 1.0926 1.0921 1.0893 1.0901 1.0892 1.3905 1.3907 1.3837 1.0819 1.387 1.0821 1.3866 1.3842 1.4004 1.0825 1.0823 1.3895 1.3918 1.376 1.0811 1.3885 1.082 1.3832 1.0822 1.3934 1.0824 1.3784 1.0842 1.0803 1.3847 1.0828 1.3889 1.0822 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 118.6082 119.9486 119.4073 118.2779 111.0094 106.2057 109.9369 112.7979 107.0925 109.8127 111.8572 106.8588 112.2999 108.5077 109.8673 107.2288 110.8806 109.9725 111.6325 107.81 108.4642 107.954 117.642 122.9295 119.3322 120.453 119.2152 120.3303 120.1964 120.8525 118.9418 119.9019 120.0034 120.0446 120.0136 116.7215 123.2638 119.9065 120.2731 119.8199 120.0606 120.1186 119.8082 123.7433 116.078 120.1758 117.6101 120.2871 122.1028 119.1646 120.8467 119.9872 119.8221 119.3198 120.8581 119.7124 119.9348 120.3529 123.5731 115.8231 120.6037 117.5617 121.6212 120.8164 121.178 119.04 119.782 120.6103 119.3124 120.0769 119.0489 120.4888 120.4623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 43 -88.4418 152.9423 35.6332 132.9757 -50.6208 74.7808 -162.2717 -43.5279 2.4768 -177.895 -86.7507 95.8204 -9.3982 171.228 179.3716 -0.2312 -0.0666 -179.9606 58.4441 176.0763 -66.9829 -60.6156 57.0167 173.9574 178.4601 -63.9077 53.033 59.0375 178.1777 -62.0232 -179.1491 -60.0089 59.7902 -59.788 59.3522 179.1512 176.0145 -3.5525 -0.523 179.91 -176.3695 2.5117 -0.0242 178.857 0.3677 -179.3785 179.9299 0.1837 0.7263 179.4313 -178.1761 0.5289 -177.0893 2.6581 0.3385 -179.9141 176.541 -2.168 -0.8842 -179.5932 -179.2364 0.7935 0.3786 -179.5915 -179.5165 0.0284 -0.1671 179.3778 179.4958 -0.5598 0.0981 -179.9575 -0.2291 179.7094 179.7404 -0.3211 0.0549 -179.9892 -179.4939 0.462 0.0856 179.8678 -179.858 -0.0758 -0.037 -179.7423 -179.9753 0.3195 0.1981 179.9059 -179.9128 -0.205 0.1253 -179.9282 -179.8303 0.1163 -0.1958 179.8576 -179.9764 0.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2019.9970256652 43 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= 642 RedAO= T EigKep= 1.21D-06 NBF= 642 NBsUse= 640 1.00D-06 EigRej= 9.98D-07 NBFU= 640 Berny optimization. local minimum Step number 22 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00455 0.00552 0.00702 0.00878 0.01303 0.02003 0.02204 0.02209 0.02228 0.02236 0.02241 0.02250 0.02254 0.02257 0.02261 0.02264 0.02269 0.02272 0.02272 0.02277 0.02281 0.02285 0.02292 0.02294 0.02313 0.02334 0.02403 0.02460 0.02511 0.02570 0.02662 0.03608 0.04231 0.04836 0.05464 0.05793 0.05818 0.06067 0.07839 0.08423 0.11734 0.14408 0.15722 0.15856 0.15963 0.15983 0.15988 0.16000 0.16000 0.16002 0.16005 0.16006 0.16013 0.16020 0.16030 0.16064 0.16156 0.16280 0.18572 0.21528 0.21880 0.21993 0.22031 0.22213 0.22470 0.22886 0.23235 0.23652 0.23752 0.24479 0.24886 0.25038 0.25756 0.26554 0.29714 0.30522 0.32654 0.34217 0.34512 0.34792 0.34859 0.34916 0.35093 0.35415 0.35526 0.35693 0.35703 0.35724 0.35741 0.35746 0.35764 0.35799 0.35850 0.35876 0.35980 0.36210 0.36608 0.42554 0.43015 0.43249 0.43463 0.43602 0.44301 0.45510 0.47314 0.47420 0.47513 0.47866 0.47993 0.48030 0.48273 0.48331 0.49280 0.49575 0.50487 0.52709 0.54013 0.56066 0.57525 0.59767 0.62171 0.90777 -2.10743652e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.70041 2.59630 2.73329 2.55450 2.62930 2.60184 2.50490 2.54045 2.89693 2.87169 2.06897 2.06407 2.05766 2.06214 2.06529 2.06202 2.63993 2.64117 2.62813 2.04652 2.63131 2.04241 2.62869 2.62447 2.65469 2.04709 2.04702 2.63706 2.63963 2.60992 2.04443 2.63636 2.04239 2.62740 2.04702 2.64788 2.04805 2.61859 2.05222 2.04569 2.63161 2.05031 2.63975 2.04903 2.04754 2.08687 2.09932 2.06825 2.05014 1.94136 1.83757 1.90100 1.96869 1.87485 1.94028 1.95807 1.84305 1.95670 1.89327 1.92227 1.88645 1.92455 1.92156 1.92235 1.89756 1.90154 1.89576 2.02533 2.16896 2.08796 2.10031 2.07002 2.11279 2.09228 2.11394 2.07678 2.08717 2.09386 2.10163 2.09872 2.02464 2.15972 2.08826 2.11240 2.08245 2.09554 2.10370 2.08391 2.15537 2.02658 2.10114 2.05791 2.08155 2.14355 2.08191 2.09347 2.10780 2.08809 2.07283 2.12227 2.08147 2.09720 2.10441 2.15812 2.01806 2.10698 2.05879 2.11977 2.10463 2.10961 2.07923 2.09432 2.10497 2.08315 2.09507 2.08065 2.10185 2.10069 -1.49227 2.73172 0.68144 2.61732 -0.57097 1.26717 -2.87821 -0.79598 0.05064 -3.07590 -1.75220 1.42414 0.16275 -2.99354 -3.11570 0.00963 0.00916 -3.14059 1.01471 3.04386 -1.17793 -1.04547 0.98368 3.04507 3.09356 -1.16047 0.90092 1.00116 3.09495 -1.09807 3.12127 -1.06813 1.02204 -1.05473 1.03906 3.12923 3.11869 -0.03456 0.02149 -3.13175 -3.12071 0.04163 -0.02739 3.13495 0.00134 3.12986 -3.12830 0.00021 0.01055 -3.12214 3.13184 -0.00086 -3.12512 0.02932 -0.01843 3.13601 3.11905 -0.03135 0.01249 -3.13790 3.10447 -0.01772 -0.02148 3.13951 3.12775 -0.01672 0.00146 3.14018 -3.12887 0.01351 -0.00149 3.14089 0.01454 -3.11169 3.13599 0.00976 0.00023 -3.13459 -3.13847 0.00990 -0.00016 -3.14047 3.14062 0.00031 0.00228 -3.13805 3.12845 -0.01188 -0.01503 3.12531 3.13512 -0.00772 -0.00185 -3.14080 3.13290 -0.00605 0.00182 3.14077 -3.14107 -0.00212 0.00000 -0.00002 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 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0.00006 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00005 0.00005 -0.00000 -0.00001 -0.00006 -0.00004 -0.00000 0.00001 0.00003 0.00001 0.00011 0.00009 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00009 -0.00005 -0.00008 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00003 0.00008 0.00006 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00003 0.00008 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00005 -0.00001 -0.00008 0.00003 -0.00003 0.00007 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00037 -0.00043 -0.00045 -0.00000 0.00003 -0.00009 -0.00007 -0.00009 0.00034 0.00037 0.00017 0.00019 0.00038 0.00038 -0.00002 -0.00005 -0.00004 0.00002 0.00000 0.00004 0.00009 0.00001 0.00005 0.00010 -0.00004 -0.00000 0.00005 0.00001 -0.00000 -0.00000 -0.00004 -0.00006 -0.00005 0.00005 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00005 -0.00008 -0.00002 -0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00007 0.00006 0.00010 0.00010 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00003 0.00003 0.00003 -0.00006 -0.00006 -0.00006 -0.00006 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00007 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 2.70045 2.59627 2.73337 2.55449 2.62932 2.60186 2.50488 2.54043 2.89687 2.87166 2.06896 2.06407 2.05766 2.06214 2.06530 2.06202 2.63996 2.64115 2.62812 2.04652 2.63132 2.04241 2.62870 2.62446 2.65470 2.04709 2.04702 2.63705 2.63963 2.60992 2.04443 2.63637 2.04240 2.62740 2.04702 2.64788 2.04805 2.61860 2.05222 2.04569 2.63160 2.05031 2.63974 2.04903 2.04755 2.08685 2.09929 2.06823 2.05017 1.94130 1.83758 1.90097 1.96873 1.87490 1.94027 1.95799 1.84308 1.95667 1.89334 1.92228 1.88646 1.92455 1.92156 1.92238 1.89755 1.90154 1.89575 2.02533 2.16897 2.08796 2.10032 2.07001 2.11280 2.09228 2.11395 2.07678 2.08721 2.09381 2.10163 2.09872 2.02466 2.15970 2.08825 2.11241 2.08245 2.09554 2.10370 2.08391 2.15537 2.02658 2.10114 2.05791 2.08156 2.14353 2.08191 2.09349 2.10778 2.08810 2.07282 2.12227 2.08148 2.09719 2.10441 2.15811 2.01808 2.10697 2.05878 2.11978 2.10463 2.10961 2.07924 2.09431 2.10496 2.08316 2.09507 2.08065 2.10184 2.10069 -1.49263 2.73129 0.68100 2.61732 -0.57094 1.26708 -2.87828 -0.79606 0.05098 -3.07553 -1.75202 1.42433 0.16313 -2.99316 -3.11571 0.00958 0.00913 -3.14057 1.01471 3.04390 -1.17784 -1.04546 0.98373 3.04517 3.09352 -1.16047 0.90097 1.00117 3.09494 -1.09807 3.12123 -1.06818 1.02199 -1.05468 1.03909 3.12926 3.11872 -0.03453 0.02149 -3.13176 -3.12077 0.04156 -0.02741 3.13491 0.00137 3.12988 -3.12827 0.00023 0.01057 -3.12212 3.13187 -0.00082 -3.12514 0.02931 -0.01847 3.13598 3.11905 -0.03135 0.01251 -3.13789 3.10454 -0.01765 -0.02138 3.13961 3.12773 -0.01675 0.00143 3.14014 -3.12884 0.01354 -0.00146 3.14092 0.01448 -3.11175 3.13593 0.00970 0.00023 -3.13459 -3.13846 0.00991 -0.00017 -3.14046 3.14060 0.00031 0.00226 -3.13804 3.12843 -0.01188 -0.01496 3.12536 3.13514 -0.00773 -0.00184 -3.14078 3.13292 -0.00602 0.00181 3.14076 -3.14110 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001782 0.000397 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.053487e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.429 1.3739 1.4464 1.3518 1.3914 1.3768 1.3255 1.3443 1.533 1.5196 1.0948 1.0923 1.0889 1.0912 1.0929 1.0912 1.397 1.3976 1.3907 1.083 1.3924 1.0808 1.391 1.3888 1.4048 1.0833 1.0832 1.3955 1.3968 1.3811 1.0819 1.3951 1.0808 1.3904 1.0832 1.4012 1.0838 1.3857 1.086 1.0825 1.3926 1.085 1.3969 1.0843 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.5687 120.2822 118.5018 117.4644 111.2317 105.2852 108.9194 112.7977 107.4209 111.1697 112.1892 105.5988 112.1106 108.4761 110.1382 108.0857 110.2683 110.0973 110.1428 108.7222 108.9501 108.6192 116.0428 124.2724 119.6315 120.3392 118.6034 121.054 119.8788 121.12 118.9908 119.5863 119.9692 120.4143 120.2477 116.0035 123.7428 119.6486 121.0318 119.3155 120.0656 120.5332 119.3993 123.4935 116.1147 120.3865 117.9097 119.2638 122.8166 119.2849 119.947 120.7679 119.6386 118.7642 121.5972 119.2595 120.1609 120.5737 123.6509 115.6263 120.7211 117.9598 121.454 120.5861 120.8719 119.1313 119.9956 120.6056 119.3556 120.0387 119.2123 120.427 120.3605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 -85.5005 156.5161 39.0438 149.9616 -32.7141 72.6034 -164.9091 -45.6061 2.9016 -176.2361 -100.3935 81.5974 9.3251 -171.5173 -178.5162 0.5518 0.525 -179.9427 58.1388 174.4005 -67.4905 -59.901 56.3607 174.4698 177.2482 -66.4901 51.6189 57.3624 177.3274 -62.9147 178.8358 -61.1991 58.5587 -60.4314 59.5337 179.2915 178.6878 -1.98 1.2314 -179.4363 -178.8036 2.3854 -1.5694 179.6197 0.0771 179.328 -179.2386 0.0123 0.6047 -178.8853 179.4409 -0.0491 -179.0563 1.6799 -1.0561 179.68 178.7082 -1.796 0.7158 -179.7885 177.8733 -1.0151 -1.2309 179.8808 179.2066 -0.9577 0.0835 179.9191 -179.2711 0.7742 -0.0855 179.9598 0.833 -178.2869 179.679 0.5592 0.0131 -179.5985 -179.8212 0.5672 -0.0093 -179.9355 179.9441 0.018 0.1307 -179.797 179.2468 -0.6808 -0.8612 179.0672 179.6293 -0.4423 -0.1061 -179.9547 179.5022 -0.3464 0.1041 179.9528 -179.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463632955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 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5.997006 6.884935 7.127190 5.528880 2.507838 4.954341 0.000000 4.597181 4.929960 2.628863 4.422061 5.635606 5.001686 6.792585 3.400671 3.865366 2.155186 2.139909 4.281311 3.388722 1.083236 3.161644 4.073258 3.471979 4.139950 3.957196 4.307789 4.084352 4.609977 5.127013 5.333630 6.156668 5.923775 4.429978 7.382186 7.520554 6.584628 4.948211 2.466612 4.272407 0.000000 4.710891 2.540885 4.935022 3.363748 3.985667 4.716619 4.660295 4.089022 4.267387 3.998473 4.222259 2.151685 4.335434 4.061642 4.566140 1.081866 3.382355 5.776820 2.167360 3.806009 3.402718 3.821493 6.032323 5.203163 4.469324 5.760023 4.747085 4.571115 5.722841 4.602882 4.797323 4.365152 4.906465 4.470695 0.000000 5.179657 4.292489 2.703156 4.860370 5.564552 5.706111 6.264334 4.016832 3.724751 3.682813 2.510982 3.899948 2.998811 2.935501 2.149707 2.893653 1.080788 3.400531 3.191973 5.014427 4.338130 2.158029 3.871052 3.405928 6.254031 6.774885 5.621888 6.458168 7.274361 5.882042 4.489047 4.407855 3.369381 3.269013 2.444446 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4.890427 6.005532 8.804556 4.298173 0.000000 6.814362 5.156345 6.386376 3.375883 6.036713 6.268791 7.389760 6.196511 7.019810 5.144343 5.999927 3.805361 6.937273 5.026587 5.960662 3.391971 5.252374 6.692179 2.172158 2.149095 1.082535 5.376386 6.782017 6.172482 5.862317 7.177163 5.520052 7.480571 8.162026 7.751363 7.917764 4.702480 7.785958 4.486315 4.320327 4.963855 7.418644 2.517386 2.491325 0.000000 7.458661 5.877552 4.578894 6.174337 7.300541 7.764996 7.950209 6.406147 6.139657 5.987078 4.863399 5.265215 5.389335 5.205534 3.387802 3.890613 2.144114 3.869417 3.638496 5.993873 4.888827 1.084978 3.392364 2.151094 7.796016 8.850022 7.628480 7.852191 9.023883 7.698830 6.788302 6.519247 5.521411 5.199545 3.383605 2.476264 4.952368 2.780478 6.971948 5.191587 0.000000 9.707570 9.184230 4.494323 9.163903 10.427423 10.342864 11.208555 8.366684 7.892771 7.685718 5.731990 8.528251 6.616135 6.362036 3.389401 7.367298 3.874564 2.141711 6.857166 8.752740 7.643269 3.391341 1.084302 2.154865 11.034494 11.382897 10.033621 11.404393 12.196378 10.771522 8.671667 8.299897 6.465321 5.998544 7.092470 4.955325 2.489575 6.057776 9.494968 7.574072 4.292490 0.000000 9.463437 8.224212 5.250440 8.269351 9.609486 9.884093 10.324237 8.256774 7.882007 7.666048 6.090838 7.521675 6.829260 6.571169 3.875866 6.176956 3.406590 3.402792 5.628777 7.855272 6.612002 2.154443 2.157621 1.083513 10.111410 10.971612 9.638401 10.295543 11.382475 10.009819 8.593568 8.208897 6.776893 6.309591 5.804202 4.302124 4.310202 4.642178 8.700053 6.580634 2.483752 2.487331 0.000000 C20H19NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8784,-1.9645,.2917;2.5599,.5751,-1.0779;-2.6492,-1.7989,.7182;2.4312,2.0014,.7493;3.8507,.0946,-.6363;3.7121,-.8383,.5722;4.4568,-.5958,-1.8467;1.5167,-1.8527,.4365;.7425,-2.6526,-.4076;.8902,-1.0471,1.3914;-1.2616,-1.8052,.6165;1.8876,1.4924,-.3473;-.6452,-2.6306,-.3183;-.4996,-1.0218,1.4735;-3.3472,-.7746,.1188;.6081,1.8349,-.8153;-2.7626,.1552,-.7421;-4.7134,-.7126,.4032;-.1318,2.7352,-.074;1.7011,2.8865,1.4498;.4213,3.2799,1.0926;-3.557,1.1488,-1.3147;-5.4917,.2837,-.1753;-4.9198,1.2223,-1.0374;4.4592,.9491,-.3226;4.6959,-1.2519,.8049;3.3668,-.2788,1.4401;4.5174,.098,-2.6868;5.4633,-.9509,-1.6117;3.8446,-1.4512,-2.1371;1.2456,-3.2773,-1.1352;1.4659,-.4236,2.0606;-1.2568,-3.238,-.9744;-.9966,-.3877,2.1975;.236,1.3758,-1.7214;-1.7046,.1014,-.9562;-5.1399,-1.448,1.0746;-1.1342,3.0039,-.3864;2.1753,3.2852,2.3418;-.1283,3.9858,1.702;-3.1012,1.8664,-1.9888;-6.5515,.3282,.0495;-5.5302,1.9967,-1.4867; 0.4025119 0.1686627 0.1372821 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= 663 662 663 663 663 MxSgAt= 43 MxSgA2= 43. 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= 642 RedAO= T EigKep= 1.26D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.22D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 3.95761447e-01 8.02381820e-01 1.22708963e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 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 0.007537622 0.007938781 0.004104248 -0.000583603 0.004564440 0.011422757 -0.005575042 0.010622815 -0.003638854 0.010545445 0.003444185 -0.005994163 0.011183987 0.001512051 -0.002159194 0.006130627 -0.005430421 -0.008629232 0.002658984 0.001275686 0.003261496 -0.008060018 -0.000191424 0.000385945 0.002452935 0.001895485 0.004529188 0.001984203 -0.001262878 -0.005493963 0.007855930 -0.001381271 -0.000070272 -0.007431658 -0.003840422 0.001607651 -0.001979925 0.001896757 0.004558515 -0.002017822 -0.000497726 -0.004691451 -0.004418460 -0.004306119 0.002060212 -0.002152418 0.001324466 0.004686927 0.006108147 -0.002381586 -0.000508777 -0.003080706 0.004389515 -0.000785582 -0.005365802 -0.002115226 0.002590008 -0.000899525 -0.005013574 -0.007858835 -0.003707340 -0.002870362 -0.002356076 0.002355469 -0.005388129 0.000938342 -0.005163751 0.001143599 0.000581581 -0.003249671 -0.004122453 0.001516040 -0.001464934 -0.000983957 -0.000034159 0.000481986 0.000816892 0.000622593 -0.001100410 0.000196086 0.001472575 -0.000878362 -0.001949736 0.000590762 0.001733174 0.000780730 -0.001242076 -0.002191014 0.000902259 -0.000568104 0.001516662 -0.000241550 -0.000007700 0.001283069 -0.000086971 0.000149036 -0.001479181 -0.000097024 0.000115109 -0.001526744 -0.000099951 -0.000019707 0.000867211 0.000926782 0.000594859 0.000129952 0.001268250 -0.000156385 0.000987856 0.001197127 -0.000432143 -0.001180784 -0.000263882 0.000410315 0.000481887 -0.000395101 -0.001575235 -0.000867985 -0.000938431 -0.000827981 0.000596738 -0.001348648 0.000244775 -0.001584481 0.000282447 0.000149325 -0.000932247 -0.001171512 0.000457627 0.011422757 0.003591642 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1054.29621418792 -1054.29622122869 -0.000007040774 -1054.29622115782 0.000000070874 -1054.29622131782 -0.000000159999 -1054.29622132090 -0.000000003081 -1054.29622132219 -0.000000001297 -1054.29622132222 -0.000000000028 -1054.29622132234 -0.000000000121 -1054.29622132225 0.000000000097 -1054.29622132 9 1.049878744578e+03 -6.502724973701e+03 2.375047347818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 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) PT178302.200S 2024-09-21T01:58:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C 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 -0.030298 0.080533 0.009842 -0.038031 -0.121189 -0.064250 -0.457461 -0.339150 -0.082169 0.148723 -0.419474 -0.250143 0.075633 -0.034603 -0.898892 0.047086 1.098281 -0.439699 -0.081114 -0.115794 -0.189896 0.014623 -0.180965 -0.382170 0.169956 0.151387 0.164283 0.151980 0.145546 0.166531 0.125961 0.121492 0.127284 0.128094 0.137222 0.190525 0.125009 0.133367 0.124931 0.124952 0.116366 0.125809 0.119882 -0.00000 -19.16248 -19.16157 -19.15308 -14.31857 -10.27464 -10.24121 -10.24052 -10.23857 -10.23166 -10.23094 -10.21941 -10.20071 -10.18826 -10.18524 -10.18252 -10.18204 -10.18191 -10.18033 -10.18031 -10.17793 -10.17584 -10.17465 -10.17325 -10.16833 -1.08938 -1.08080 -1.06525 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0.69802 0.70405 0.70573 0.70850 0.71169 0.71642 0.71790 0.72357 0.72741 0.73175 0.73753 0.74076 0.74340 0.75046 0.75173 0.75515 0.76248 0.76719 0.76967 0.77414 0.77693 0.78635 0.79327 0.80050 0.80620 0.80795 0.82479 0.82554 0.83032 0.83826 0.84262 0.84819 0.85069 0.85823 0.87064 0.87282 0.87819 0.88767 0.89196 0.89786 0.90321 0.90873 0.91638 0.92612 0.93850 0.94213 0.94981 0.95304 0.96558 0.97470 0.98658 0.99862 1.00268 1.00701 1.01369 1.02620 1.03067 1.03659 1.04234 1.04890 1.05777 1.06102 1.06998 1.07817 1.08668 1.08810 1.09411 1.10220 1.10973 1.11256 1.11454 1.12790 1.13607 1.14175 1.14840 1.15019 1.15727 1.17106 1.18362 1.18775 1.20787 1.21304 1.22943 1.24694 1.26332 1.29101 1.30144 1.30872 1.32939 1.33575 1.34403 1.35616 1.36875 1.38233 1.39262 1.41838 1.44774 1.45599 1.46013 1.47405 1.48210 1.48770 1.49772 1.51137 1.51222 1.51778 1.52132 1.53030 1.53449 1.53737 1.54644 1.56283 1.56786 1.57312 1.57622 1.57983 1.58395 1.58528 1.58994 1.59506 1.60456 1.61578 1.62566 1.62914 1.63828 1.64326 1.64698 1.65839 1.66637 1.67104 1.67364 1.68146 1.69458 1.69783 1.70767 1.72093 1.72427 1.73304 1.73855 1.74289 1.74941 1.75805 1.76045 1.77348 1.77783 1.78366 1.78983 1.79426 1.80871 1.81525 1.82289 1.82471 1.84111 1.85600 1.87100 1.87183 1.88321 1.89233 1.91170 1.91466 1.92350 1.92776 1.93016 1.93522 1.94383 1.94597 1.95998 1.96618 1.97084 1.97360 1.98654 1.98802 1.99084 2.00527 2.01294 2.02489 2.02908 2.03712 2.03965 2.05971 2.06519 2.08279 2.08903 2.09465 2.09752 2.10044 2.10798 2.11718 2.12764 2.14403 2.15196 2.16293 2.18767 2.20103 2.21151 2.22731 2.24151 2.26873 2.28086 2.29899 2.33145 2.33286 2.33560 2.34555 2.35263 2.38283 2.38767 2.39485 2.39983 2.40782 2.42666 2.44597 2.45709 2.46675 2.48028 2.49334 2.49809 2.50533 2.51103 2.53591 2.54823 2.57731 2.58983 2.60986 2.62638 2.63521 2.64245 2.64377 2.65236 2.66408 2.67217 2.67696 2.69656 2.69770 2.71636 2.72134 2.72539 2.73131 2.74167 2.74755 2.75327 2.76566 2.76750 2.77275 2.78532 2.78911 2.79028 2.79749 2.80567 2.81464 2.81632 2.82053 2.82983 2.83705 2.84930 2.85117 2.86098 2.87047 2.88092 2.89660 2.90153 2.90272 2.91808 2.92611 2.93866 2.94362 2.94837 2.96112 2.96784 2.97975 2.98862 2.99954 3.02972 3.04506 3.05655 3.06845 3.08175 3.09579 3.11288 3.13085 3.14063 3.15300 3.17268 3.17887 3.19035 3.20972 3.21323 3.24589 3.24873 3.27668 3.31490 3.32866 3.34010 3.37461 3.38514 3.39844 3.40698 3.42903 3.43717 3.46252 3.48638 3.52389 3.53139 3.53838 3.54834 3.60389 3.62453 3.63830 3.66601 3.69630 3.73580 3.75757 3.80914 3.82617 3.86485 3.88616 3.97668 3.99509 4.00077 4.01708 4.02559 4.03385 4.06145 4.08892 4.13373 4.15568 4.15652 4.16735 4.17559 4.19670 4.20919 4.23977 4.26690 4.33291 4.45154 4.53472 4.85061 4.85321 5.12776 5.16558 5.18211 5.21311 5.40677 5.44532 5.46127 5.79160 5.85036 5.91296 23.61573 23.63590 23.71496 23.81881 23.87730 23.91856 23.94052 23.95383 23.97779 23.97906 23.98580 23.99451 24.06141 24.07402 24.08664 24.10140 24.10936 24.15159 24.19485 24.19762 35.68659 49.96679 49.98596 50.00233 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 O O O N C C C 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 -0.042930 0.077082 0.001153 0.011378 0.091722 -0.213453 -0.463372 -0.537895 -0.218454 0.451722 -0.591541 -0.770546 0.067250 0.257882 -1.089089 0.640945 1.120574 -0.095456 -0.246420 -0.190564 -0.241337 -0.262719 -0.255316 -0.142764 0.169166 0.156513 0.173769 0.151814 0.146124 0.171047 0.128068 0.117455 0.130367 0.127792 0.129920 0.141432 0.125985 0.142742 0.128767 0.128376 0.122494 0.127935 0.122382 -0.00000 3.79360990e-01 8.32019983e-01 -3.61419566e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9642 2.1148 -0.0919 2.3260 -131.4565 -142.2709 -138.8806 -4.6922 0.8258 4.4845 6.0795 -4.7349 -1.3446 -4.6922 0.8258 4.4845 39.1566 9.3978 7.5925 -9.4279 4.8872 3.2386 18.6968 8.8276 -8.0460 11.8611 -6780.2965 -2751.8591 -966.2965 -91.1951 -91.9895 -14.9314 99.4485 -18.8181 19.6156 -1744.5632 -1419.8082 -581.6898 -54.5244 20.4880 -3.2991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1054.2962213 6.703E-9 7.666E-6 4.7787068,-4.9289906,0.1502838,3.3760293,-0.2275774,2.3554191 C01 [X(C20H19N1O3)] 0.3353738 -0.8382378 -0.1495329 -0.000016966 0.000000790 0.000006296 -0.000032373 -0.000024707 0.000002641 0.000000351 -0.000005325 -0.000004232 -0.000013321 -0.000004931 0.000008104 0.000030519 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.981,1.889,-.1574;2.6277,-.8484,.7417;-2.5638,2.0245,-.1479;2.287,-1.8991,-1.3002;3.9064,-.3447,.291;3.7295,.8038,-.7089;4.6369,.0812,1.5537;1.6083,1.8602,-.207;.9431,2.5168,.8313;.8701,1.274,-1.2389;-1.1742,1.9569,-.1621;1.8545,-1.5847,-.0874;-.4465,2.5666,.8547;-.5212,1.3194,-1.209;-3.27,.9339,.3079;.5964,-1.9584,.4137;-2.6745,-.1635,.9311;-4.6548,.9805,.131;-.244,-2.6732,-.4172;1.4602,-2.6072,-2.0891;.191,-3.0099,-1.7059;-3.4771,-1.2151,1.3742;-5.441,-.0755,.5782;-4.8585,-1.1814,1.202;4.4429,-1.1481,-.2242;4.7143,1.2147,-.9419;3.2911,.4317,-1.6335;4.7218,-.7602,2.2433;5.641,.4342,1.3057;4.0951,.89,2.0465;1.5318,2.9731,1.6175;1.3602,.7654,-2.0571;-.9741,3.0633,1.66;-1.1041,.8529,-1.9939;.3178,-1.6638,1.4167;-1.6022,-.1927,1.0631;-5.0894,1.8453,-.3555;-1.2336,-2.9563,-.0778;1.8449,-2.8491,-3.0755;-.4396,-3.5664,-2.3875;-3.0121,-2.0641,1.8643;-6.5154,-.035,.4376;-5.4751,-2.0017,1.5496; Gaussian 16 GINC-HAMILTON25 ALCAMI Optimization Pyriproxyfen CONF136 gas EM64L-G16RevC.01 123 C1[X(C20H19NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.981,1.889,-.1574;2.6277,-.8484,.7417;-2.5638,2.0245,-.1479;2.287,-1.8991,-1.3002;3.9064,-.3447,.291;3.7295,.8038,-.7089;4.6369,.0812,1.5537;1.6083,1.8602,-.207;.9431,2.5168,.8313;.8701,1.274,-1.2389;-1.1742,1.9569,-.1621;1.8545,-1.5847,-.0873;-.4465,2.5666,.8547;-.5212,1.3194,-1.209;-3.27,.9339,.3079;.5964,-1.9584,.4137;-2.6745,-.1635,.9311;-4.6548,.9805,.131;-.244,-2.6732,-.4172;1.4602,-2.6072,-2.0891;.191,-3.0099,-1.7059;-3.4771,-1.2151,1.3742;-5.441,-.0755,.5782;-4.8585,-1.1814,1.202;4.4429,-1.1481,-.2242;4.7143,1.2147,-.9419;3.2911,.4317,-1.6335;4.7218,-.7602,2.2433;5.641,.4342,1.3057;4.0951,.89,2.0465;1.5318,2.9731,1.6175;1.3602,.7654,-2.0571;-.9741,3.0633,1.66;-1.1041,.8529,-1.9939;.3178,-1.6638,1.4167;-1.6022,-.1927,1.0631;-5.0894,1.8453,-.3555;-1.2336,-2.9563,-.0778;1.8449,-2.8491,-3.0755;-.4396,-3.5664,-2.3875;-3.0121,-2.0641,1.8643;-6.5154,-.035,.4376;-5.4751,-2.0017,1.5496; Optimization Pyriproxyfen CONF136 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 6 8 5 12 11 15 12 20 6 7 25 26 27 28 29 30 9 10 13 31 14 32 13 14 16 33 34 17 18 19 35 22 36 23 37 21 38 21 39 40 24 41 24 42 43 1.429 1.3739 1.4464 1.3518 1.3914 1.3768 1.3255 1.3443 1.533 1.5196 1.0948 1.0923 1.0889 1.0912 1.0929 1.0912 1.397 1.3976 1.3907 1.083 1.3924 1.0808 1.391 1.3888 1.4048 1.0833 1.0832 1.3955 1.3968 1.3811 1.0819 1.3951 1.0808 1.3904 1.0832 1.4012 1.0838 1.3857 1.086 1.0825 1.3926 1.085 1.3969 1.0843 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 5 11 12 2 2 2 6 6 7 1 1 1 5 5 26 5 5 5 28 28 29 1 1 9 8 8 13 8 8 14 3 3 13 2 2 4 9 9 11 10 10 11 3 3 17 12 12 19 15 15 22 15 15 23 16 16 21 4 4 21 19 19 20 17 17 24 18 18 24 22 22 23 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 12 15 20 6 7 25 7 25 25 5 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 13 14 14 4 16 16 11 33 33 11 34 34 17 18 18 19 35 35 22 36 36 23 37 37 21 38 38 21 39 39 20 40 40 24 41 41 24 42 42 23 43 43 119.5687 120.2822 118.5018 117.4644 111.2317 105.2852 108.9194 112.7977 107.4209 111.1697 112.1892 105.5988 112.1106 108.4761 110.1382 108.0857 110.2683 110.0973 110.1428 108.7222 108.9501 108.6192 116.0428 124.2724 119.6315 120.3392 118.6034 121.054 119.8788 121.12 118.9908 119.5863 119.9692 120.4143 120.2477 116.0035 123.7428 119.6486 121.0318 119.3155 120.0656 120.5332 119.3993 123.4935 116.1147 120.3865 117.9097 119.2638 122.8166 119.2849 119.947 120.7679 119.6386 118.7642 121.5972 119.2595 120.1609 120.5737 123.6509 115.6263 120.7211 117.9598 121.454 120.5861 120.8719 119.1313 119.9956 120.6056 119.3556 120.0387 119.2123 120.427 120.3605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 8 8 6 6 12 12 12 5 5 15 15 11 11 20 20 12 12 2 2 2 7 7 7 25 25 25 2 2 2 6 6 6 25 25 25 1 1 10 10 1 1 9 9 8 8 31 31 8 8 32 32 3 3 14 14 3 3 13 13 2 2 4 4 3 3 18 18 3 3 17 17 12 12 35 35 15 15 36 36 15 15 37 37 16 16 38 38 4 4 39 39 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 8 8 5 5 5 12 12 11 11 15 15 12 12 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 26 27 9 10 6 7 25 4 16 13 14 17 18 2 16 21 39 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 19 35 19 35 22 36 22 36 23 37 23 37 21 38 21 38 24 41 24 41 24 42 24 42 20 40 20 40 19 40 19 40 23 43 23 43 22 43 22 43 -85.5005 156.5161 39.0438 149.9616 -32.7141 72.6034 -164.9091 -45.6061 2.9016 -176.2361 -100.3935 81.5974 9.3251 -171.5173 -178.5162 0.5518 0.525 -179.9427 58.1388 174.4005 -67.4905 -59.901 56.3607 174.4698 177.2482 -66.4901 51.6189 57.3624 177.3274 -62.9147 178.8358 -61.1991 58.5587 -60.4314 59.5337 179.2915 178.6878 -1.98 1.2314 -179.4363 -178.8036 2.3854 -1.5694 179.6197 0.0771 179.328 -179.2386 0.0123 0.6047 -178.8853 179.4409 -0.0491 -179.0563 1.6799 -1.0561 179.68 178.7082 -1.796 0.7158 -179.7885 177.8733 -1.0151 -1.2309 179.8808 179.2066 -0.9577 0.0835 179.9191 -179.2711 0.7742 -0.0855 179.9598 0.833 -178.2869 179.679 0.5592 0.0131 -179.5985 -179.8212 0.5672 -0.0093 -179.9355 179.9441 0.018 0.1307 -179.797 179.2468 -0.6808 -0.8612 179.0672 179.6293 -0.4423 -0.1061 -179.9547 179.5022 -0.3464 0.1041 179.9528 -179.9702 -0.1216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00263 0.00436 0.00545 0.00717 0.01206 0.01504 0.01575 0.01687 0.01711 0.01739 0.01765 0.01786 0.01855 0.02007 0.02134 0.02157 0.02208 0.02261 0.02292 0.02402 0.02505 0.02534 0.02711 0.02760 0.02828 0.02879 0.02952 0.03020 0.03027 0.03285 0.03628 0.04072 0.04414 0.04460 0.04533 0.04916 0.05127 0.06320 0.07133 0.08345 0.09956 0.10568 0.10656 0.10808 0.11051 0.11162 0.11205 0.11347 0.11576 0.12040 0.12172 0.12205 0.12460 0.12489 0.13033 0.13616 0.13888 0.15109 0.17273 0.17703 0.17998 0.18237 0.19017 0.19109 0.19336 0.19557 0.19735 0.20067 0.21063 0.21265 0.21510 0.22610 0.23013 0.25396 0.26489 0.26817 0.28227 0.29887 0.30441 0.31597 0.31884 0.32324 0.32727 0.33533 0.33631 0.33879 0.34045 0.34589 0.34719 0.35237 0.35241 0.35363 0.35512 0.35649 0.35722 0.35840 0.35852 0.35987 0.36065 0.36102 0.36216 0.36426 0.36754 0.38144 0.39294 0.40797 0.41056 0.42534 0.43511 0.45038 0.46130 0.46540 0.46595 0.47002 0.47425 0.48786 0.49511 0.51126 0.52239 0.52577 0.59010 0.91637 Angle between quadratic step and forces= 69.11 degrees. 1 2 0.00045682 0.00000012 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.70041 2.59630 2.73329 2.55450 2.62930 2.60184 2.50490 2.54045 2.89693 2.87169 2.06897 2.06407 2.05766 2.06214 2.06529 2.06202 2.63993 2.64117 2.62813 2.04652 2.63131 2.04241 2.62869 2.62447 2.65469 2.04709 2.04702 2.63706 2.63963 2.60992 2.04443 2.63636 2.04239 2.62740 2.04702 2.64788 2.04805 2.61859 2.05222 2.04569 2.63161 2.05031 2.63975 2.04903 2.04754 2.08687 2.09932 2.06825 2.05014 1.94136 1.83757 1.90100 1.96869 1.87485 1.94028 1.95807 1.84305 1.95670 1.89327 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2.04755 2.08686 2.09928 2.06823 2.05018 1.94131 1.83755 1.90095 1.96875 1.87491 1.94028 1.95801 1.84307 1.95667 1.89331 1.92231 1.88643 1.92454 1.92156 1.92239 1.89754 1.90154 1.89575 2.02533 2.16898 2.08794 2.10034 2.07001 2.11278 2.09228 2.11397 2.07675 2.08724 2.09380 2.10161 2.09873 2.02466 2.15969 2.08826 2.11238 2.08248 2.09556 2.10369 2.08391 2.15537 2.02659 2.10113 2.05792 2.08157 2.14352 2.08192 2.09348 2.10779 2.08810 2.07282 2.12227 2.08148 2.09718 2.10442 2.15811 2.01807 2.10697 2.05877 2.11977 2.10464 2.10961 2.07924 2.09432 2.10496 2.08316 2.09507 2.08066 2.10184 2.10069 -1.49263 2.73132 0.68106 2.61733 -0.57094 1.26692 -2.87843 -0.79624 0.05120 -3.07535 -1.75209 1.42425 0.16331 -2.99299 -3.11575 0.00958 0.00912 -3.14060 1.01480 3.04398 -1.17780 -1.04536 0.98382 3.04523 3.09359 -1.16042 0.90100 1.00113 3.09488 -1.09812 3.12119 -1.06824 1.02194 -1.05469 1.03907 3.12925 3.11870 -0.03454 0.02148 -3.13177 -3.12075 0.04162 -0.02740 3.13498 0.00137 3.12988 -3.12828 0.00023 0.01057 -3.12211 3.13183 -0.00085 -3.12514 0.02931 -0.01845 3.13600 3.11904 -0.03136 0.01249 -3.13792 3.10458 -0.01758 -0.02138 3.13964 3.12773 -0.01672 0.00145 3.14018 -3.12885 0.01355 -0.00147 3.14092 0.01447 -3.11176 3.13590 0.00966 0.00022 -3.13461 -3.13848 0.00987 -0.00018 -3.14047 3.14059 0.00031 0.00227 -3.13803 3.12843 -0.01186 -0.01496 3.12535 3.13516 -0.00772 -0.00185 -3.14078 3.13293 -0.00601 0.00182 3.14076 -3.14109 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002234 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.457811e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 85 85 2023.5506044653 43 43 43 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 -0.0479444832 0.000000 2.902895 0.000000 5.546495 5.999760 0.000000 4.017163 2.321548 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0.4025119 0.1686627 0.1372821 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= 642 RedAO= T EigKep= 1.26D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.22D-07 NBFU= 641 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.29622132225 -1054.29622132 1 1.049878744954e+03 -6.502724977385e+03 2.375047351127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13312 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= 800000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.07% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.73D-14 1.00D-09 XBig12= 3.35D+02 6.78D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.73D-14 1.00D-09 XBig12= 8.69D+01 1.66D+00. 129 vectors produced by pass 2 Test12= 4.73D-14 1.00D-09 XBig12= 7.57D-01 8.31D-02. 129 vectors produced by pass 3 Test12= 4.73D-14 1.00D-09 XBig12= 2.85D-03 3.30D-03. 129 vectors produced by pass 4 Test12= 4.73D-14 1.00D-09 XBig12= 7.40D-06 1.96D-04. 121 vectors produced by pass 5 Test12= 4.73D-14 1.00D-09 XBig12= 1.14D-08 7.02D-06. 43 vectors produced by pass 6 Test12= 4.73D-14 1.00D-09 XBig12= 1.34D-11 2.10D-07. 3 vectors produced by pass 7 Test12= 4.73D-14 1.00D-09 XBig12= 1.62D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 812 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.13 Bohr**3. 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2.10798 2.11718 2.12764 2.14403 2.15196 2.16293 2.18767 2.20103 2.21151 2.22731 2.24151 2.26873 2.28086 2.29899 2.33145 2.33286 2.33560 2.34555 2.35263 2.38283 2.38767 2.39485 2.39983 2.40782 2.42666 2.44597 2.45709 2.46675 2.48028 2.49334 2.49809 2.50533 2.51103 2.53591 2.54823 2.57731 2.58983 2.60986 2.62638 2.63521 2.64245 2.64377 2.65236 2.66408 2.67217 2.67696 2.69656 2.69770 2.71636 2.72134 2.72539 2.73131 2.74167 2.74755 2.75327 2.76566 2.76750 2.77275 2.78532 2.78911 2.79028 2.79749 2.80567 2.81464 2.81632 2.82053 2.82983 2.83705 2.84930 2.85117 2.86098 2.87047 2.88092 2.89660 2.90153 2.90272 2.91808 2.92611 2.93866 2.94362 2.94837 2.96112 2.96784 2.97975 2.98862 2.99954 3.02972 3.04506 3.05655 3.06845 3.08175 3.09579 3.11288 3.13085 3.14063 3.15300 3.17268 3.17887 3.19035 3.20972 3.21323 3.24589 3.24873 3.27668 3.31490 3.32866 3.34010 3.37461 3.38514 3.39844 3.40698 3.42903 3.43717 3.46252 3.48638 3.52389 3.53139 3.53838 3.54834 3.60389 3.62453 3.63830 3.66601 3.69630 3.73580 3.75757 3.80914 3.82617 3.86485 3.88616 3.97668 3.99509 4.00077 4.01708 4.02559 4.03385 4.06145 4.08892 4.13373 4.15568 4.15652 4.16735 4.17559 4.19670 4.20919 4.23977 4.26690 4.33291 4.45154 4.53472 4.85061 4.85321 5.12776 5.16558 5.18211 5.21311 5.40677 5.44532 5.46127 5.79160 5.85036 5.91296 23.61573 23.63590 23.71496 23.81881 23.87730 23.91856 23.94052 23.95383 23.97779 23.97906 23.98580 23.99451 24.06141 24.07402 24.08664 24.10140 24.10936 24.15159 24.19485 24.19762 35.68659 49.96679 49.98596 50.00233 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 O O O N C C C 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 -0.042930 0.077082 0.001153 0.011378 0.091722 -0.213453 -0.463372 -0.537895 -0.218454 0.451722 -0.591542 -0.770546 0.067249 0.257882 -1.089089 0.640945 1.120574 -0.095456 -0.246420 -0.190564 -0.241337 -0.262719 -0.255316 -0.142764 0.169166 0.156513 0.173769 0.151814 0.146124 0.171047 0.128068 0.117455 0.130367 0.127792 0.129920 0.141432 0.125985 0.142742 0.128767 0.128376 0.122494 0.127935 0.122382 -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 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.042930 0.077082 0.001153 0.011378 0.260887 0.116829 0.005613 -0.537895 -0.090386 0.569178 -0.591542 -0.770546 0.197616 0.385674 -1.089089 0.770865 1.262007 0.030529 -0.103678 -0.061797 -0.112961 -0.140224 -0.127381 -0.020382 -0.00000 3.79362389e-01 8.32021057e-01 -3.61414306e-02 3.13980439e+02 -2.48337419e+01 2.22558591e+02 2.88839879e-01 1.24775533e+01 1.95858804e+02 -2.8984 -0.7322 -0.0006 -0.0005 0.0007 1.7202 17.4881 22.1436 25.5228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4623 22.1223 25.5160 39.7051 51.3500 61.0313 70.2004 91.0318 148.7258 160.0750 190.5924 212.9553 225.8461 233.6510 274.6438 291.0568 330.3012 361.2846 369.1514 416.9855 422.2941 423.9133 432.6532 459.2843 468.5209 499.2601 510.2892 532.5991 556.0428 610.0294 627.1231 631.5953 641.8797 650.2877 669.6555 699.3735 719.6707 751.0459 758.7154 767.6024 792.4798 801.1851 815.6440 819.4944 834.2918 864.1523 868.7132 882.5703 885.8545 902.5801 942.2865 951.0610 965.6997 967.8375 975.3736 975.8511 990.3779 1003.0332 1005.5962 1012.3116 1013.5833 1026.4155 1045.5477 1062.9298 1080.9780 1105.0717 1122.9857 1125.9690 1148.3578 1171.8261 1175.0037 1181.8814 1185.5954 1196.7804 1218.0706 1230.2555 1263.8513 1288.6083 1302.0343 1314.9534 1316.5772 1326.0998 1330.6340 1336.1411 1354.8646 1359.0928 1370.3021 1395.0310 1422.0171 1445.0934 1464.2412 1485.7429 1487.5412 1498.7153 1502.1228 1514.1487 1518.0561 1533.9571 1607.9583 1623.5838 1626.2920 1635.9030 1637.0753 1650.3223 3039.8118 3043.6862 3067.6377 3109.2294 3122.4947 3123.7006 3150.7456 3157.5786 3167.8580 3178.2090 3183.1035 3185.5529 3186.8988 3194.2364 3197.7047 3198.3760 3205.6619 3211.0767 3216.0794 5.3293 4.3272 5.1307 5.1677 4.2148 4.2782 5.0001 4.5800 3.8498 5.8330 4.2228 4.9486 3.7735 1.1565 5.6087 5.1356 3.3813 6.4585 3.6115 4.1715 3.1129 3.5447 3.1899 4.6052 2.7202 3.3647 2.8925 2.7699 5.3605 3.3533 6.0829 6.9095 5.8913 6.8467 3.9170 2.2348 4.3243 2.0479 2.0637 2.6792 2.0530 3.8221 1.4179 2.7990 1.2470 2.4726 2.8307 1.4296 5.4092 1.4586 1.8078 1.3982 2.6602 1.5123 1.3497 1.3932 1.2638 1.3826 5.7736 2.4418 5.3749 2.5207 2.0665 2.0262 2.3611 1.5140 1.5747 1.3111 1.8485 1.9121 1.2265 1.2555 1.1350 1.1982 2.6065 3.1936 3.6265 2.5198 2.7962 2.3362 1.3190 2.2812 2.9413 3.0647 1.8232 1.5531 1.2929 1.2745 1.3231 3.2107 2.3410 2.2922 1.0456 1.4264 1.4157 1.1199 2.1451 2.5139 6.5093 6.6731 6.1589 5.7702 5.5202 5.9868 1.0395 1.0792 1.0644 1.1010 1.1030 1.1024 1.0896 1.0866 1.0890 1.0889 1.0883 1.0932 1.0898 1.0961 1.0940 1.0953 1.0968 1.0925 1.0912 0.0010 0.0012 0.0020 0.0048 0.0065 0.0094 0.0145 0.0224 0.0502 0.0881 0.0904 0.1322 0.1134 0.0372 0.2493 0.2563 0.2173 0.4967 0.2900 0.4274 0.3271 0.3753 0.3518 0.5723 0.3518 0.4941 0.4438 0.4629 0.9765 0.7352 1.4095 1.6240 1.4301 1.7059 1.0349 0.6440 1.3196 0.6806 0.6999 0.9301 0.7596 1.4455 0.5558 1.1075 0.5114 1.0879 1.2586 0.6561 2.5010 0.7001 0.9458 0.7451 1.4617 0.8346 0.7565 0.7817 0.7304 0.8195 3.4399 1.4743 3.2534 1.5647 1.3310 1.3488 1.6256 1.0893 1.1700 0.9793 1.4362 1.5470 0.9977 1.0332 0.9400 1.0111 2.2786 2.8479 3.4129 2.4652 2.7930 2.3800 1.3471 2.3636 3.0683 3.2236 1.9718 1.6902 1.4304 1.4613 1.5763 3.9504 2.9572 2.9812 1.3631 1.8876 1.8820 1.5127 2.9125 3.4852 9.9160 10.3640 9.5973 9.0982 8.7164 9.6069 5.6596 5.8906 5.9016 6.2710 6.3365 6.3377 6.3733 6.3829 6.4389 6.4805 6.4971 6.5364 6.5215 6.5890 6.5911 6.6014 6.6404 6.6370 6.6499 0.2388 0.0627 0.1954 0.6095 0.7656 0.2133 1.9212 0.2347 4.4795 1.8915 0.6239 0.2920 1.7946 0.4246 2.6147 2.0163 1.6379 3.2851 3.3417 4.6640 0.9906 2.7013 1.3000 2.6330 2.5732 16.2945 10.7755 4.3977 6.0876 7.7349 3.8020 1.7921 3.1529 1.4427 7.8802 22.1437 3.5697 11.2382 41.2126 23.6644 62.4790 12.3519 1.5449 7.2265 1.4250 50.6479 20.2525 4.3063 29.6587 5.2316 7.9245 1.1209 35.3344 8.3685 0.3569 0.6452 0.0717 0.2630 7.4021 67.9453 2.3936 4.6213 6.9903 6.6507 26.1337 7.0428 5.3902 15.8322 31.0101 12.5409 9.6849 7.8397 2.6435 25.4614 149.2240 259.4057 185.6317 119.1197 28.5504 82.4285 0.9483 9.3619 3.7371 115.8520 11.2575 16.3805 14.2433 9.4172 32.5101 0.3347 81.2643 0.5090 5.5178 40.7762 39.0904 5.5748 228.5110 206.5315 41.3948 0.4981 15.5658 7.7855 156.6591 48.7565 14.8162 13.0557 48.4965 21.4563 17.8749 15.5043 18.2805 4.4179 12.9185 4.5335 8.3564 19.2481 2.6422 8.3626 12.0441 2.8523 2.8165 3.7544 0.8997 0.02 0.01 0.08 0.01 -0.01 0.02 -0.01 -0.12 -0.19 -0.04 0.04 -0.02 0.01 0.01 0.07 -0.02 0.03 0.09 0.05 -0.00 0.10 0.01 -0.02 0.01 0.07 -0.09 0.02 -0.06 0.01 -0.06 -0.00 -0.08 -0.12 -0.01 0.00 -0.02 0.06 -0.12 -0.05 -0.06 -0.02 -0.13 0.01 -0.03 -0.04 -0.00 -0.02 -0.06 -0.01 -0.02 -0.04 0.04 0.04 0.08 -0.03 -0.00 -0.11 -0.07 0.05 -0.06 -0.06 0.03 -0.11 0.01 0.07 0.09 0.05 0.12 0.21 0.03 0.14 0.22 -0.01 0.02 0.08 -0.02 0.06 0.13 -0.06 0.04 0.06 0.07 -0.02 0.09 0.05 0.01 0.14 0.07 -0.02 0.10 0.12 -0.12 0.08 -0.10 0.07 -0.07 0.11 -0.17 -0.04 -0.11 0.01 -0.18 0.02 -0.05 -0.06 -0.03 -0.07 -0.13 0.05 0.02 0.07 -0.02 -0.02 -0.14 -0.09 0.08 -0.06 -0.08 0.05 -0.15 -0.01 0.08 0.10 0.07 0.18 0.30 0.04 0.21 0.32 -0.01 0.00 0.01 0.08 -0.02 -0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.06 -0.02 0.05 0.01 -0.02 0.04 0.11 -0.03 0.07 -0.01 0.02 -0.01 -0.01 0.09 -0.07 -0.01 -0.03 0.03 -0.01 0.03 -0.02 0.06 -0.02 -0.03 -0.01 0.09 -0.07 -0.01 -0.02 0.03 -0.04 0.00 0.02 0.08 -0.01 -0.08 -0.05 0.13 0.15 -0.07 -0.14 -0.08 0.06 0.01 -0.12 0.00 -0.01 -0.04 0.02 0.01 -0.10 -0.09 0.11 0.18 -0.11 -0.15 -0.05 -0.12 -0.03 0.08 0.06 -0.02 0.07 -0.01 -0.04 0.08 -0.02 -0.01 0.03 0.14 -0.03 0.07 0.10 -0.03 0.11 0.12 -0.03 0.05 -0.01 0.13 -0.10 -0.00 -0.07 0.07 -0.01 0.14 -0.11 -0.01 -0.07 0.07 0.11 -0.01 -0.09 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.981,1.889,-.1574;2.6277,-.8484,.7417;-2.5638,2.0245,-.1479;2.287,-1.8991,-1.3002;3.9064,-.3447,.291;3.7295,.8038,-.7089;4.6369,.0812,1.5537;1.6083,1.8602,-.207;.9431,2.5168,.8313;.8701,1.274,-1.2389;-1.1742,1.9569,-.1621;1.8545,-1.5847,-.0873;-.4465,2.5666,.8547;-.5212,1.3194,-1.209;-3.27,.9339,.3079;.5964,-1.9584,.4137;-2.6745,-.1635,.9311;-4.6548,.9805,.131;-.244,-2.6732,-.4172;1.4602,-2.6072,-2.0891;.191,-3.0099,-1.7059;-3.4771,-1.2151,1.3742;-5.441,-.0755,.5782;-4.8585,-1.1814,1.202;4.4429,-1.1481,-.2242;4.7143,1.2147,-.9419;3.2911,.4317,-1.6335;4.7218,-.7602,2.2433;5.641,.4342,1.3057;4.0951,.89,2.0465;1.5318,2.9731,1.6175;1.3602,.7654,-2.0571;-.9741,3.0633,1.66;-1.1041,.8529,-1.9939;.3178,-1.6638,1.4167;-1.6022,-.1927,1.0631;-5.0894,1.8453,-.3555;-1.2336,-2.9563,-.0778;1.8449,-2.8491,-3.0755;-.4396,-3.5664,-2.3875;-3.0121,-2.0641,1.8643;-6.5154,-.035,.4376;-5.4751,-2.0017,1.5496; 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 Pyriproxyfen CONF136 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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7.633365 5.371222 4.446404 4.485841 4.950252 4.840303 3.330670 0.000000 2.738323 3.470552 4.541789 2.920935 3.637211 2.726307 4.923678 2.164015 3.403515 1.080797 3.381365 3.105985 3.871292 2.136765 5.201940 3.755971 5.105940 6.404230 4.133643 3.374242 3.967867 6.252620 7.342180 7.285857 4.064995 3.563104 2.004801 5.667586 5.453769 4.933039 4.290171 0.000000 4.508239 5.396090 2.622056 6.635014 6.107995 5.730626 6.355061 3.406110 2.158928 3.873825 2.141048 5.714669 1.083274 3.387812 3.410854 5.407160 3.719582 4.497116 6.144540 7.220527 7.040667 4.965022 5.565598 5.772036 7.115427 6.522613 5.997006 6.884935 7.127190 5.528880 2.507838 4.954341 0.000000 4.597181 4.929960 2.628863 4.422061 5.635606 5.001686 6.792585 3.400671 3.865366 2.155186 2.139909 4.281311 3.388722 1.083236 3.161644 4.073258 3.471979 4.139950 3.957196 4.307789 4.084352 4.609977 5.127013 5.333630 6.156668 5.923775 4.429978 7.382186 7.520554 6.584628 4.948211 2.466612 4.272407 0.000000 4.710891 2.540885 4.935022 3.363748 3.985667 4.716619 4.660295 4.089022 4.267387 3.998473 4.222259 2.151685 4.335434 4.061642 4.566140 1.081866 3.382355 5.776820 2.167360 3.806009 3.402718 3.821493 6.032323 5.203163 4.469324 5.760023 4.747085 4.571115 5.722841 4.602882 4.797323 4.365152 4.906465 4.470695 0.000000 5.179657 4.292489 2.703156 4.860370 5.564552 5.706111 6.264334 4.016832 3.724751 3.682813 2.510982 3.899948 2.998811 2.935501 2.149707 2.893653 1.080788 3.400531 3.191973 5.014427 4.338130 2.158029 3.871052 3.405928 6.254031 6.774885 5.621888 6.458168 7.274361 5.882042 4.489047 4.407855 3.369381 3.269013 2.444446 0.000000 8.072947 8.247053 2.540404 8.326165 9.281095 8.887188 10.067632 6.699357 6.184707 6.051706 3.921582 7.749434 4.851902 4.676897 2.140273 6.883889 3.394425 1.083238 6.625607 8.107264 7.299270 3.867488 2.164423 3.411679 9.992092 9.841446 8.594422 10.478631 10.949540 9.541302 7.000338 6.757109 4.741493 4.421757 6.685163 4.280918 0.000000 6.422295 4.474851 5.155799 3.873835 5.777216 6.258469 6.808112 5.593895 5.959779 4.865108 4.914273 3.378983 5.656095 4.479770 4.407918 2.141529 3.300578 5.219844 1.083780 3.379926 2.163977 3.189590 5.141177 4.234203 5.959296 7.315818 5.862664 6.758456 7.789086 6.906624 6.758593 4.949379 6.270815 4.265933 2.512125 3.012450 6.164387 0.000000 5.679423 4.380248 7.194376 2.061428 4.674963 4.743022 6.149060 5.519234 6.698421 4.617693 6.379695 3.244650 7.072970 5.143799 7.205614 3.811314 6.609822 8.197172 3.385394 1.085986 2.153383 7.126922 8.609661 8.124872 4.215776 5.412986 3.864476 6.397605 6.662240 6.728995 7.484623 3.786438 8.082568 4.855038 4.890427 6.005532 8.804556 4.298173 0.000000 6.814362 5.156345 6.386376 3.375883 6.036713 6.268791 7.389760 6.196511 7.019810 5.144343 5.999927 3.805361 6.937273 5.026587 5.960662 3.391971 5.252374 6.692179 2.172158 2.149095 1.082535 5.376386 6.782017 6.172482 5.862317 7.177163 5.520052 7.480571 8.162026 7.751363 7.917764 4.702480 7.785958 4.486315 4.320327 4.963855 7.418644 2.517386 2.491325 0.000000 7.458661 5.877552 4.578894 6.174337 7.300541 7.764996 7.950209 6.406147 6.139657 5.987078 4.863399 5.265215 5.389335 5.205534 3.387802 3.890613 2.144114 3.869417 3.638496 5.993873 4.888827 1.084978 3.392364 2.151094 7.796016 8.850022 7.628480 7.852191 9.023883 7.698830 6.788302 6.519247 5.521411 5.199545 3.383605 2.476264 4.952368 2.780478 6.971948 5.191587 0.000000 9.707570 9.184230 4.494323 9.163903 10.427423 10.342864 11.208555 8.366684 7.892771 7.685718 5.731990 8.528251 6.616135 6.362036 3.389401 7.367298 3.874564 2.141711 6.857166 8.752740 7.643269 3.391341 1.084302 2.154865 11.034494 11.382897 10.033621 11.404393 12.196378 10.771522 8.671667 8.299897 6.465321 5.998544 7.092470 4.955325 2.489575 6.057776 9.494968 7.574072 4.292490 0.000000 9.463437 8.224212 5.250440 8.269351 9.609486 9.884093 10.324237 8.256774 7.882007 7.666048 6.090838 7.521675 6.829260 6.571169 3.875866 6.176956 3.406590 3.402792 5.628777 7.855272 6.612002 2.154443 2.157621 1.083513 10.111410 10.971612 9.638401 10.295543 11.382475 10.009819 8.593568 8.208897 6.776893 6.309591 5.804202 4.302124 4.310202 4.642178 8.700053 6.580634 2.483752 2.487331 0.000000 C20H19NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8784,-1.9645,.2917;2.5599,.5751,-1.0779;-2.6492,-1.7989,.7182;2.4312,2.0014,.7493;3.8507,.0946,-.6363;3.7121,-.8383,.5722;4.4568,-.5958,-1.8467;1.5167,-1.8527,.4365;.7425,-2.6526,-.4076;.8902,-1.0471,1.3914;-1.2616,-1.8052,.6165;1.8876,1.4924,-.3473;-.6452,-2.6306,-.3183;-.4996,-1.0218,1.4735;-3.3472,-.7746,.1188;.6081,1.8349,-.8153;-2.7626,.1552,-.7421;-4.7134,-.7126,.4032;-.1318,2.7352,-.074;1.7011,2.8865,1.4498;.4213,3.2799,1.0926;-3.557,1.1488,-1.3147;-5.4917,.2837,-.1753;-4.9198,1.2223,-1.0374;4.4592,.9491,-.3226;4.6959,-1.2519,.8049;3.3668,-.2788,1.4401;4.5174,.098,-2.6868;5.4633,-.9509,-1.6117;3.8446,-1.4512,-2.1371;1.2456,-3.2773,-1.1352;1.4659,-.4236,2.0606;-1.2568,-3.238,-.9744;-.9966,-.3877,2.1975;.236,1.3758,-1.7214;-1.7046,.1014,-.9562;-5.1399,-1.448,1.0746;-1.1342,3.0039,-.3864;2.1753,3.2852,2.3418;-.1283,3.9858,1.702;-3.1012,1.8664,-1.9888;-6.5515,.3282,.0495;-5.5302,1.9967,-1.4867; 0.4025119 0.1686627 0.1372821 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= 642 RedAO= T EigKep= 1.26D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.22D-07 NBFU= 641 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.29622132229 -1054.29622132 1 1.049878744253e+03 -6.502724976982e+03 2.375047351424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 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. PT657.800S 2024-09-21T08:08:09.000 -19.16248 -19.16157 -19.15308 -14.31857 -10.27464 -10.24121 -10.24052 -10.23857 -10.23166 -10.23094 -10.21942 -10.20071 -10.18826 -10.18524 -10.18252 -10.18204 -10.18191 -10.18033 -10.18031 -10.17793 -10.17584 -10.17465 -10.17325 -10.16833 -1.08938 -1.08080 -1.06525 -0.95197 -0.86870 -0.85531 -0.81895 -0.80984 -0.77093 -0.76219 -0.75561 -0.75387 -0.73315 -0.69998 -0.66170 -0.64449 -0.63564 -0.62960 -0.61602 -0.59967 -0.58166 -0.55819 -0.55395 -0.52567 -0.51950 -0.50699 -0.50242 -0.49860 -0.49208 -0.47880 -0.46338 -0.45780 -0.45276 -0.44757 -0.43708 -0.43513 -0.43167 -0.42531 -0.42348 -0.41171 -0.40530 -0.39959 -0.39407 -0.38880 -0.38558 -0.37782 -0.37249 -0.37040 -0.35578 -0.35357 -0.34551 -0.33626 -0.32687 -0.31016 -0.29980 -0.28166 -0.26784 -0.26063 -0.24671 -0.23429 -0.22453 -0.04150 -0.03081 -0.01757 -0.01271 -0.00853 -0.00477 -0.00325 0.00445 0.00912 0.01631 0.01812 0.02537 0.02894 0.03357 0.03562 0.03726 0.04325 0.04815 0.05061 0.05699 0.05849 0.06209 0.06498 0.06673 0.07190 0.07899 0.07996 0.08631 0.09091 0.09111 0.09519 0.09916 0.10309 0.10628 0.10951 0.11469 0.11739 0.11762 0.12363 0.12551 0.12584 0.12752 0.12998 0.13420 0.13550 0.13820 0.14240 0.14658 0.14783 0.14937 0.15375 0.15859 0.16079 0.16386 0.16614 0.16672 0.17198 0.17386 0.17567 0.17616 0.18031 0.18426 0.18503 0.18818 0.19002 0.19259 0.19601 0.19940 0.20212 0.20418 0.20635 0.20896 0.21039 0.21381 0.21577 0.21888 0.22043 0.22119 0.22305 0.22473 0.22681 0.22881 0.23237 0.23489 0.23624 0.24110 0.24585 0.24770 0.24841 0.24973 0.25184 0.25481 0.25622 0.25786 0.26416 0.26789 0.27028 0.27298 0.27693 0.28014 0.28309 0.28338 0.28526 0.28970 0.29324 0.29630 0.29849 0.29881 0.30429 0.30472 0.30790 0.31276 0.31822 0.32165 0.32493 0.32842 0.33037 0.33695 0.34059 0.34280 0.34883 0.34915 0.35556 0.36070 0.36317 0.36569 0.36762 0.37623 0.38626 0.38793 0.39233 0.39388 0.39679 0.40218 0.41114 0.41403 0.41820 0.43505 0.43921 0.44847 0.45225 0.46937 0.47221 0.47602 0.49116 0.50105 0.50682 0.51977 0.52361 0.52811 0.53154 0.54487 0.54673 0.55041 0.55165 0.55661 0.56237 0.56791 0.57072 0.57085 0.57455 0.58432 0.58714 0.59219 0.59569 0.60339 0.60720 0.61175 0.62274 0.62634 0.63157 0.63566 0.64216 0.64670 0.65193 0.65248 0.65887 0.66235 0.66957 0.67493 0.67827 0.68471 0.68644 0.69317 0.69802 0.70405 0.70573 0.70850 0.71169 0.71642 0.71790 0.72357 0.72741 0.73175 0.73753 0.74076 0.74340 0.75046 0.75173 0.75515 0.76248 0.76719 0.76967 0.77414 0.77693 0.78635 0.79327 0.80050 0.80620 0.80795 0.82479 0.82554 0.83032 0.83826 0.84262 0.84819 0.85069 0.85823 0.87064 0.87282 0.87819 0.88767 0.89196 0.89786 0.90321 0.90873 0.91638 0.92612 0.93850 0.94213 0.94981 0.95304 0.96558 0.97470 0.98658 0.99862 1.00268 1.00701 1.01369 1.02620 1.03067 1.03659 1.04234 1.04890 1.05777 1.06102 1.06998 1.07817 1.08668 1.08810 1.09411 1.10220 1.10973 1.11256 1.11454 1.12790 1.13607 1.14175 1.14840 1.15019 1.15727 1.17106 1.18362 1.18775 1.20787 1.21304 1.22943 1.24694 1.26332 1.29101 1.30144 1.30872 1.32939 1.33575 1.34403 1.35616 1.36875 1.38233 1.39262 1.41838 1.44774 1.45599 1.46013 1.47405 1.48210 1.48770 1.49772 1.51137 1.51222 1.51778 1.52132 1.53030 1.53449 1.53737 1.54644 1.56283 1.56786 1.57312 1.57622 1.57983 1.58395 1.58528 1.58994 1.59506 1.60456 1.61578 1.62566 1.62914 1.63828 1.64326 1.64698 1.65839 1.66637 1.67104 1.67364 1.68146 1.69458 1.69783 1.70767 1.72093 1.72427 1.73304 1.73855 1.74289 1.74941 1.75805 1.76045 1.77348 1.77783 1.78366 1.78983 1.79426 1.80871 1.81525 1.82289 1.82471 1.84111 1.85600 1.87100 1.87183 1.88321 1.89233 1.91170 1.91466 1.92350 1.92776 1.93016 1.93522 1.94383 1.94597 1.95998 1.96618 1.97084 1.97360 1.98654 1.98802 1.99084 2.00527 2.01294 2.02489 2.02908 2.03712 2.03965 2.05971 2.06519 2.08279 2.08903 2.09465 2.09752 2.10044 2.10798 2.11718 2.12764 2.14403 2.15196 2.16293 2.18767 2.20103 2.21151 2.22731 2.24151 2.26873 2.28086 2.29899 2.33145 2.33286 2.33560 2.34555 2.35263 2.38283 2.38767 2.39485 2.39983 2.40782 2.42666 2.44597 2.45709 2.46675 2.48028 2.49334 2.49809 2.50533 2.51103 2.53591 2.54823 2.57731 2.58983 2.60986 2.62638 2.63521 2.64245 2.64377 2.65236 2.66408 2.67217 2.67696 2.69656 2.69770 2.71636 2.72134 2.72539 2.73131 2.74167 2.74755 2.75327 2.76566 2.76750 2.77275 2.78532 2.78911 2.79028 2.79749 2.80567 2.81464 2.81632 2.82053 2.82983 2.83705 2.84930 2.85117 2.86098 2.87047 2.88092 2.89660 2.90153 2.90272 2.91808 2.92611 2.93866 2.94362 2.94837 2.96112 2.96784 2.97975 2.98862 2.99954 3.02972 3.04506 3.05655 3.06845 3.08175 3.09579 3.11288 3.13085 3.14063 3.15300 3.17268 3.17887 3.19035 3.20972 3.21323 3.24589 3.24873 3.27668 3.31490 3.32866 3.34010 3.37461 3.38514 3.39844 3.40698 3.42903 3.43717 3.46252 3.48638 3.52389 3.53139 3.53838 3.54834 3.60389 3.62453 3.63830 3.66601 3.69630 3.73580 3.75757 3.80914 3.82617 3.86485 3.88616 3.97668 3.99509 4.00077 4.01708 4.02559 4.03385 4.06145 4.08892 4.13373 4.15568 4.15652 4.16735 4.17559 4.19670 4.20919 4.23977 4.26690 4.33291 4.45154 4.53472 4.85061 4.85321 5.12776 5.16558 5.18211 5.21311 5.40677 5.44532 5.46127 5.79160 5.85036 5.91296 23.61573 23.63590 23.71496 23.81881 23.87730 23.91856 23.94052 23.95383 23.97779 23.97906 23.98580 23.99451 24.06141 24.07402 24.08664 24.10140 24.10936 24.15159 24.19485 24.19762 35.68659 49.96679 49.98596 50.00233 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 O O O N C C C 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 -0.042930 0.077082 0.001153 0.011378 0.091722 -0.213453 -0.463372 -0.537895 -0.218454 0.451722 -0.591541 -0.770547 0.067250 0.257882 -1.089089 0.640945 1.120574 -0.095456 -0.246420 -0.190565 -0.241336 -0.262719 -0.255316 -0.142764 0.169166 0.156513 0.173769 0.151814 0.146124 0.171047 0.128068 0.117455 0.130367 0.127792 0.129920 0.141432 0.125985 0.142742 0.128767 0.128376 0.122494 0.127935 0.122382 -0.00000 0.9642 2.1148 -0.0919 2.3260 -131.4565 -142.2709 -138.8806 -4.6922 0.8258 4.4845 6.0795 -4.7349 -1.3446 -4.6922 0.8258 4.4845 39.1567 9.3978 7.5925 -9.4279 4.8871 3.2386 18.6968 8.8276 -8.0460 11.8611 -6780.2973 -2751.8589 -966.2965 -91.1950 -91.9897 -14.9314 99.4485 -18.8182 19.6156 -1744.5632 -1419.8082 -581.6898 -54.5244 20.4880 -3.2991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Pyriproxyfen CONF136 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.2962213 RMSD=9.838e-09 Dipole=0.3353722,-0.8382369,-0.1495312 Quadrupole=4.7786915,-4.928977,0.1502855,3.376026,-0.2275695,2.355421 PG=C01 [X(C20H19N1O3)] 0 2.9809951 1.889001353 -0.1573654263 0 2.6277028097 -0.8484404362 0.7417444779 0 -2.5638372708 2.024458697 -0.1479113192 0 2.2870256499 -1.8991253577 -1.3002122881 0 3.9064162631 -0.3446754856 0.2910058618 0 3.7294674384 0.80380004 -0.708871748 0 4.6368654935 0.0812024049 1.5536813963 0 1.6082918303 1.8602147764 -0.206986334 0 0.9431173271 2.5167761039 0.8313085922 0 0.8701481058 1.2740058442 -1.2389351678 0 -1.1741835262 1.9569067919 -0.1620587642 0 1.8544584438 -1.5846529051 -0.0873503925 0 -0.4465416801 2.5666105327 0.8547036521 0 -0.5212170722 1.3193879796 -1.2089607639 0 -3.2700242007 0.9339483577 0.3078960424 0 0.5963829717 -1.9583993167 0.4136691717 0 -2.6745161153 -0.1634890753 0.9310680345 0 -4.6548280447 0.9805055041 0.1310136872 0 -0.244002778 -2.6732032995 -0.4171606929 0 1.4602319583 -2.6071608977 -2.0891147189 0 0.190961253 -3.0099472186 -1.705870033 0 -3.477063993 -1.2150685366 1.3742477909 0 -5.4409932459 -0.0754644542 0.5782023327 0 -4.8585419565 -1.1813509852 1.2019615 0 4.4428692697 -1.1480934176 -0.2241960931 0 4.7142965387 1.2147082017 -0.9418875478 0 3.2910675038 0.4316511052 -1.6335043555 0 4.7217760008 -0.7602269612 2.2433121977 0 5.6410144071 0.4342253551 1.3056825582 0 4.0950535725 0.8900255392 2.04653868 0 1.5318008709 2.9730569362 1.6174958717 0 1.3601639579 0.7654443792 -2.0570861674 0 -0.9740516161 3.0633337736 1.6599874448 0 -1.1040848791 0.8529332275 -1.9938716625 0 0.3177591447 -1.6637601805 1.4166599058 0 -1.6022179293 -0.1927117931 1.0630770899 0 -5.0894026471 1.8453093224 -0.3554680805 0 -1.2335930803 -2.9562844733 -0.0778160694 0 1.8448736388 -2.8491220378 -3.0754567122 0 -0.439618173 -3.5664071946 -2.3874880378 0 -3.0121239965 -2.0640919265 1.8643164131 0 -6.5153773764 -0.0350224413 0.437585131 0 -5.4750692171 -2.0017365656 1.5496152086 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.981,1.889,-.1574;2.6277,-.8484,.7417;-2.5638,2.0245,-.1479;2.287,-1.8991,-1.3002;3.9064,-.3447,.291;3.7295,.8038,-.7089;4.6369,.0812,1.5537;1.6083,1.8602,-.207;.9431,2.5168,.8313;.8701,1.274,-1.2389;-1.1742,1.9569,-.1621;1.8545,-1.5847,-.0873;-.4465,2.5666,.8547;-.5212,1.3194,-1.209;-3.27,.9339,.3079;.5964,-1.9584,.4137;-2.6745,-.1635,.9311;-4.6548,.9805,.131;-.244,-2.6732,-.4172;1.4602,-2.6072,-2.0891;.191,-3.0099,-1.7059;-3.4771,-1.2151,1.3742;-5.441,-.0755,.5782;-4.8585,-1.1814,1.202;4.4429,-1.1481,-.2242;4.7143,1.2147,-.9419;3.2911,.4317,-1.6335;4.7218,-.7602,2.2433;5.641,.4342,1.3057;4.0951,.89,2.0465;1.5318,2.9731,1.6175;1.3602,.7654,-2.0571;-.9741,3.0633,1.66;-1.1041,.8529,-1.9939;.3178,-1.6638,1.4167;-1.6022,-.1927,1.0631;-5.0894,1.8453,-.3555;-1.2336,-2.9563,-.0778;1.8449,-2.8491,-3.0755;-.4396,-3.5664,-2.3875;-3.0121,-2.0641,1.8643;-6.5154,-.035,.4376;-5.4751,-2.0017,1.5496; 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 Pyriproxyfen CONF136 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 85 85 2023.5506044653 43 43 43 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 -0.0479444832 0.000000 2.902895 0.000000 5.546495 5.999760 0.000000 4.017163 2.321548 6.344539 0.000000 2.459015 1.446393 6.904319 2.751493 0.000000 1.428997 2.459283 6.435089 3.120277 1.532991 0.000000 2.989603 2.358010 7.649953 4.193823 1.519631 2.542571 0.000000 1.373901 3.045669 4.175779 3.973470 3.223494 2.422248 3.929007 0.000000 2.350430 3.764377 3.674232 5.084256 4.154633 3.615272 4.483037 1.396992 0.000000 2.450242 3.393651 3.680458 3.475638 3.765604 2.945805 4.838352 1.397646 2.415722 0.000000 4.155736 4.810527 1.391367 5.305125 5.595985 5.066996 6.342738 2.784517 2.404827 2.409421 0.000000 3.652432 1.351782 5.705321 1.325534 2.427185 3.099460 3.634535 3.455723 4.300721 3.235266 4.660568 0.000000 3.637506 4.596337 2.404601 5.662054 5.267028 4.794927 5.701478 2.418372 1.390749 2.790667 1.391045 4.838911 0.000000 3.700784 4.291903 2.407332 4.272398 4.962151 4.310944 5.980895 2.414799 2.782214 1.392428 1.388812 3.916031 2.412437 0.000000 6.340650 6.176432 1.376834 6.441516 7.289476 7.074153 8.049724 4.992098 4.530990 4.432759 2.379044 5.723626 3.307059 3.163125 0.000000 4.562340 2.337927 5.115225 2.408148 3.684491 4.325050 4.667451 3.998873 4.507975 3.640672 4.335434 1.404799 4.664538 3.824375 4.829696 0.000000 6.114099 5.349629 2.442040 5.710336 6.614467 6.681022 7.341922 4.871652 4.503448 4.397721 2.818156 4.854739 3.524648 3.378660 1.395472 3.766721 0.000000 7.695084 7.533478 2.353695 7.650491 8.664676 8.428110 9.442897 6.333625 5.847011 5.699848 3.626863 6.999895 4.555121 4.358568 1.396831 6.024307 2.422900 0.000000 5.593015 3.594373 5.246156 2.790176 4.811395 5.288016 5.940862 4.901739 5.468438 4.182954 4.729507 2.386893 5.395768 4.079777 4.763828 1.381112 3.744834 5.753735 0.000000 5.124437 3.531267 6.435317 1.344347 4.094830 4.323096 5.530666 4.849925 5.920389 4.016772 5.611096 2.282104 6.250581 4.485376 6.376554 2.725996 5.673551 7.429285 2.388348 0.000000 5.846525 4.074388 5.946545 2.406651 4.989568 5.297141 6.320281 5.289041 6.127617 4.362520 5.377417 2.723654 6.169355 4.415570 5.620319 2.400535 4.823560 6.540606 1.401200 1.385699 0.000000 7.327183 6.148386 3.693980 6.391041 7.513107 7.768482 8.218781 6.149676 5.810288 5.649997 4.210098 5.540577 4.873919 4.672630 2.407955 4.250673 1.395102 2.784476 3.973410 6.189482 5.114990 0.000000 8.679290 8.107286 3.635237 8.159440 9.355695 9.301990 10.126171 7.352265 6.894972 6.704742 4.783742 7.479587 5.656992 5.416988 2.409375 6.326328 2.790279 1.390362 5.894718 7.819909 6.748858 2.406118 0.000000 8.528375 7.507762 4.167138 7.604946 8.851800 9.019202 9.585432 7.283968 6.890049 6.693627 5.028291 6.847580 5.799444 5.556854 2.792353 5.566095 2.424746 2.421167 5.112842 7.265743 6.107105 1.392588 1.396893 0.000000 3.371274 2.077899 7.691869 2.523791 1.094849 2.133950 2.170173 4.133406 5.176256 4.434027 6.418424 2.628532 6.234532 5.630309 8.006669 3.982327 7.277448 9.350145 4.932541 3.808271 4.872431 8.079904 9.974222 9.410169 0.000000 2.018534 3.383057 7.365957 3.964341 2.145781 1.092259 2.742024 3.256382 4.365936 3.856064 5.986083 4.092106 5.629354 5.243366 8.086418 5.372463 7.746092 9.433264 6.322652 5.148956 6.236341 8.852496 10.349161 10.098338 2.484268 0.000000 2.097380 2.778578 6.246914 2.559629 2.164504 1.088869 3.477375 2.628209 3.991982 2.593472 4.942674 2.918890 4.971816 3.937236 6.860704 4.143016 6.520691 8.157942 4.859664 3.576859 4.632547 7.587217 9.022067 8.778256 2.410060 1.765529 0.000000 3.976428 2.578300 8.157977 4.447658 2.156153 3.485147 1.091240 4.750206 5.197188 5.576665 6.923219 3.785918 6.301396 6.613015 8.395531 4.669270 7.535464 9.767940 5.949500 5.728766 6.417598 8.257308 10.321016 9.645945 2.513330 3.747789 4.300838 0.000000 3.366391 3.323147 8.483005 4.846076 2.155246 2.801611 1.092906 4.537011 5.160648 5.471880 7.135807 4.511587 6.465972 6.714167 8.980641 5.654082 8.345397 10.377025 6.874426 6.184951 7.115817 9.266295 11.117549 10.623631 2.505956 2.553337 3.763121 1.775068 0.000000 2.663883 2.622569 7.102350 4.716892 2.154522 2.780895 1.091175 3.493369 3.749374 4.619718 5.812142 3.962043 4.985729 5.665032 7.567640 4.797967 6.941271 8.957558 6.131380 6.022975 6.673252 7.887988 9.696616 9.228802 3.071016 3.069132 3.794630 1.776185 1.773870 0.000000 2.534852 4.070846 4.559688 5.729009 4.290189 3.866187 4.243621 2.138458 1.082973 3.388769 3.394367 4.876815 2.158909 3.865018 5.378712 5.161731 5.291711 6.667403 6.258879 6.699471 6.974163 6.533628 7.680721 7.633365 5.371222 4.446404 4.485841 4.950252 4.840303 3.330670 0.000000 2.738323 3.470552 4.541789 2.920935 3.637211 2.726307 4.923678 2.164015 3.403515 1.080797 3.381365 3.105985 3.871292 2.136765 5.201940 3.755971 5.105940 6.404230 4.133643 3.374242 3.967867 6.252620 7.342180 7.285857 4.064995 3.563104 2.004801 5.667586 5.453769 4.933039 4.290171 0.000000 4.508239 5.396090 2.622056 6.635014 6.107995 5.730626 6.355061 3.406110 2.158928 3.873825 2.141048 5.714669 1.083274 3.387812 3.410854 5.407160 3.719582 4.497116 6.144540 7.220527 7.040667 4.965022 5.565598 5.772036 7.115427 6.522613 5.997006 6.884935 7.127190 5.528880 2.507838 4.954341 0.000000 4.597181 4.929960 2.628863 4.422061 5.635606 5.001686 6.792585 3.400671 3.865366 2.155186 2.139909 4.281311 3.388722 1.083236 3.161644 4.073258 3.471979 4.139950 3.957196 4.307789 4.084352 4.609977 5.127013 5.333630 6.156668 5.923775 4.429978 7.382186 7.520554 6.584628 4.948211 2.466612 4.272407 0.000000 4.710891 2.540885 4.935022 3.363748 3.985667 4.716619 4.660295 4.089022 4.267387 3.998473 4.222259 2.151685 4.335434 4.061642 4.566140 1.081866 3.382355 5.776820 2.167360 3.806009 3.402718 3.821493 6.032323 5.203163 4.469324 5.760023 4.747085 4.571115 5.722841 4.602882 4.797323 4.365152 4.906465 4.470695 0.000000 5.179657 4.292489 2.703156 4.860370 5.564552 5.706111 6.264334 4.016832 3.724751 3.682813 2.510982 3.899948 2.998811 2.935501 2.149707 2.893653 1.080788 3.400531 3.191973 5.014427 4.338130 2.158029 3.871052 3.405928 6.254031 6.774885 5.621888 6.458168 7.274361 5.882042 4.489047 4.407855 3.369381 3.269013 2.444446 0.000000 8.072947 8.247053 2.540404 8.326165 9.281095 8.887188 10.067632 6.699357 6.184707 6.051706 3.921582 7.749434 4.851902 4.676897 2.140273 6.883889 3.394425 1.083238 6.625607 8.107264 7.299270 3.867488 2.164423 3.411679 9.992092 9.841446 8.594422 10.478631 10.949540 9.541302 7.000338 6.757109 4.741493 4.421757 6.685163 4.280918 0.000000 6.422295 4.474851 5.155799 3.873835 5.777216 6.258469 6.808112 5.593895 5.959779 4.865108 4.914273 3.378983 5.656095 4.479770 4.407918 2.141529 3.300578 5.219844 1.083780 3.379926 2.163977 3.189590 5.141177 4.234203 5.959296 7.315818 5.862664 6.758456 7.789086 6.906624 6.758593 4.949379 6.270815 4.265933 2.512125 3.012450 6.164387 0.000000 5.679423 4.380248 7.194376 2.061428 4.674963 4.743022 6.149060 5.519234 6.698421 4.617693 6.379695 3.244650 7.072970 5.143799 7.205614 3.811314 6.609822 8.197172 3.385394 1.085986 2.153383 7.126922 8.609661 8.124872 4.215776 5.412986 3.864476 6.397605 6.662240 6.728995 7.484623 3.786438 8.082568 4.855038 4.890427 6.005532 8.804556 4.298173 0.000000 6.814362 5.156345 6.386376 3.375883 6.036713 6.268791 7.389760 6.196511 7.019810 5.144343 5.999927 3.805361 6.937273 5.026587 5.960662 3.391971 5.252374 6.692179 2.172158 2.149095 1.082535 5.376386 6.782017 6.172482 5.862317 7.177163 5.520052 7.480571 8.162026 7.751363 7.917764 4.702480 7.785958 4.486315 4.320327 4.963855 7.418644 2.517386 2.491325 0.000000 7.458661 5.877552 4.578894 6.174337 7.300541 7.764996 7.950209 6.406147 6.139657 5.987078 4.863399 5.265215 5.389335 5.205534 3.387802 3.890613 2.144114 3.869417 3.638496 5.993873 4.888827 1.084978 3.392364 2.151094 7.796016 8.850022 7.628480 7.852191 9.023883 7.698830 6.788302 6.519247 5.521411 5.199545 3.383605 2.476264 4.952368 2.780478 6.971948 5.191587 0.000000 9.707570 9.184230 4.494323 9.163903 10.427423 10.342864 11.208555 8.366684 7.892771 7.685718 5.731990 8.528251 6.616135 6.362036 3.389401 7.367298 3.874564 2.141711 6.857166 8.752740 7.643269 3.391341 1.084302 2.154865 11.034494 11.382897 10.033621 11.404393 12.196378 10.771522 8.671667 8.299897 6.465321 5.998544 7.092470 4.955325 2.489575 6.057776 9.494968 7.574072 4.292490 0.000000 9.463437 8.224212 5.250440 8.269351 9.609486 9.884093 10.324237 8.256774 7.882007 7.666048 6.090838 7.521675 6.829260 6.571169 3.875866 6.176956 3.406590 3.402792 5.628777 7.855272 6.612002 2.154443 2.157621 1.083513 10.111410 10.971612 9.638401 10.295543 11.382475 10.009819 8.593568 8.208897 6.776893 6.309591 5.804202 4.302124 4.310202 4.642178 8.700053 6.580634 2.483752 2.487331 0.000000 C20H19NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8784,-1.9645,.2917;2.5599,.5751,-1.0779;-2.6492,-1.7989,.7182;2.4312,2.0014,.7493;3.8507,.0946,-.6363;3.7121,-.8383,.5722;4.4568,-.5958,-1.8467;1.5167,-1.8527,.4365;.7425,-2.6526,-.4076;.8902,-1.0471,1.3914;-1.2616,-1.8052,.6165;1.8876,1.4924,-.3473;-.6452,-2.6306,-.3183;-.4996,-1.0218,1.4735;-3.3472,-.7746,.1188;.6081,1.8349,-.8153;-2.7626,.1552,-.7421;-4.7134,-.7126,.4032;-.1318,2.7352,-.074;1.7011,2.8865,1.4498;.4213,3.2799,1.0926;-3.557,1.1488,-1.3147;-5.4917,.2837,-.1753;-4.9198,1.2223,-1.0374;4.4592,.9491,-.3226;4.6959,-1.2519,.8049;3.3668,-.2788,1.4401;4.5174,.098,-2.6868;5.4633,-.9509,-1.6117;3.8446,-1.4512,-2.1371;1.2456,-3.2773,-1.1352;1.4659,-.4236,2.0606;-1.2568,-3.238,-.9744;-.9966,-.3877,2.1975;.236,1.3758,-1.7214;-1.7046,.1014,-.9562;-5.1399,-1.448,1.0746;-1.1342,3.0039,-.3864;2.1753,3.2852,2.3418;-.1283,3.9858,1.702;-3.1012,1.8664,-1.9888;-6.5515,.3282,.0495;-5.5302,1.9967,-1.4867; 0.4025119 0.1686627 0.1372821 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= 642 RedAO= T EigKep= 1.26D-06 NBF= 642 NBsUse= 641 1.00D-06 EigRej= 7.22D-07 NBFU= 641 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.29622132229 -1054.29622132 1 1.049878744253e+03 -6.502724976982e+03 2.375047351424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677814 LenY= 1414233592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3711 283.64 0.0009 0.000 85 86 0.69982 -1054.13558465 2 Singlet-A 4.6078 269.07 0.0217 0.000 81 90 0.10665 85 87 0.67934 3 Singlet-A 4.7099 263.24 0.0012 0.000 84 86 0.69493 4 Singlet-A 4.8512 255.57 0.0322 0.000 82 92 0.10106 84 87 0.64777 85 88 -0.15041 5 Singlet-A 4.9468 250.64 0.0530 0.000 79 88 -0.14362 83 86 0.66658 6 Singlet-A 5.0244 246.76 0.0033 0.000 84 87 0.15132 85 88 0.67604 7 Singlet-A 5.0976 243.22 0.0089 0.000 81 90 -0.11724 84 87 0.13049 84 88 -0.14001 85 89 0.63692 8 Singlet-A 5.2461 236.34 0.0213 0.000 80 86 -0.10369 82 90 -0.12588 84 88 0.34220 84 89 0.43218 85 89 0.12777 85 90 0.29138 9 Singlet-A 5.2496 236.18 0.0121 0.000 80 86 0.67409 10 Singlet-A 5.2743 235.07 0.0565 0.000 83 87 -0.31529 84 88 -0.25589 84 89 -0.10701 84 90 -0.22336 85 89 -0.14385 85 90 0.45440 PT38112.100S 2024-09-21T10:16:20.000 -19.16248 -19.16157 -19.15308 -14.31857 -10.27464 -10.24121 -10.24052 -10.23857 -10.23166 -10.23094 -10.21942 -10.20071 -10.18826 -10.18524 -10.18252 -10.18204 -10.18191 -10.18033 -10.18031 -10.17793 -10.17584 -10.17465 -10.17325 -10.16833 -1.08938 -1.08080 -1.06525 -0.95197 -0.86870 -0.85531 -0.81895 -0.80984 -0.77093 -0.76219 -0.75561 -0.75387 -0.73315 -0.69998 -0.66170 -0.64449 -0.63564 -0.62960 -0.61602 -0.59967 -0.58166 -0.55819 -0.55395 -0.52567 -0.51950 -0.50699 -0.50242 -0.49860 -0.49208 -0.47880 -0.46338 -0.45780 -0.45276 -0.44757 -0.43708 -0.43513 -0.43167 -0.42531 -0.42348 -0.41171 -0.40530 -0.39959 -0.39407 -0.38880 -0.38558 -0.37782 -0.37249 -0.37040 -0.35578 -0.35357 -0.34551 -0.33626 -0.32687 -0.31016 -0.29980 -0.28166 -0.26784 -0.26063 -0.24671 -0.23429 -0.22453 -0.04150 -0.03081 -0.01757 -0.01271 -0.00853 -0.00477 -0.00325 0.00445 0.00912 0.01631 0.01812 0.02537 0.02894 0.03357 0.03562 0.03726 0.04325 0.04815 0.05061 0.05699 0.05849 0.06209 0.06498 0.06673 0.07190 0.07899 0.07996 0.08631 0.09091 0.09111 0.09519 0.09916 0.10309 0.10628 0.10951 0.11469 0.11739 0.11762 0.12363 0.12551 0.12584 0.12752 0.12998 0.13420 0.13550 0.13820 0.14240 0.14658 0.14783 0.14937 0.15375 0.15859 0.16079 0.16386 0.16614 0.16672 0.17198 0.17386 0.17567 0.17616 0.18031 0.18426 0.18503 0.18818 0.19002 0.19259 0.19601 0.19940 0.20212 0.20418 0.20635 0.20896 0.21039 0.21381 0.21577 0.21888 0.22043 0.22119 0.22305 0.22473 0.22681 0.22881 0.23237 0.23489 0.23624 0.24110 0.24585 0.24770 0.24841 0.24973 0.25184 0.25481 0.25622 0.25786 0.26416 0.26789 0.27028 0.27298 0.27693 0.28014 0.28309 0.28338 0.28526 0.28970 0.29324 0.29630 0.29849 0.29881 0.30429 0.30472 0.30790 0.31276 0.31822 0.32165 0.32493 0.32842 0.33037 0.33695 0.34059 0.34280 0.34883 0.34915 0.35556 0.36070 0.36317 0.36569 0.36762 0.37623 0.38626 0.38793 0.39233 0.39388 0.39679 0.40218 0.41114 0.41403 0.41820 0.43505 0.43921 0.44847 0.45225 0.46937 0.47221 0.47602 0.49116 0.50105 0.50682 0.51977 0.52361 0.52811 0.53154 0.54487 0.54673 0.55041 0.55165 0.55661 0.56237 0.56791 0.57072 0.57085 0.57455 0.58432 0.58714 0.59219 0.59569 0.60339 0.60720 0.61175 0.62274 0.62634 0.63157 0.63566 0.64216 0.64670 0.65193 0.65248 0.65887 0.66235 0.66957 0.67493 0.67827 0.68471 0.68644 0.69317 0.69802 0.70405 0.70573 0.70850 0.71169 0.71642 0.71790 0.72357 0.72741 0.73175 0.73753 0.74076 0.74340 0.75046 0.75173 0.75515 0.76248 0.76719 0.76967 0.77414 0.77693 0.78635 0.79327 0.80050 0.80620 0.80795 0.82479 0.82554 0.83032 0.83826 0.84262 0.84819 0.85069 0.85823 0.87064 0.87282 0.87819 0.88767 0.89196 0.89786 0.90321 0.90873 0.91638 0.92612 0.93850 0.94213 0.94981 0.95304 0.96558 0.97470 0.98658 0.99862 1.00268 1.00701 1.01369 1.02620 1.03067 1.03659 1.04234 1.04890 1.05777 1.06102 1.06998 1.07817 1.08668 1.08810 1.09411 1.10220 1.10973 1.11256 1.11454 1.12790 1.13607 1.14175 1.14840 1.15019 1.15727 1.17106 1.18362 1.18775 1.20787 1.21304 1.22943 1.24694 1.26332 1.29101 1.30144 1.30872 1.32939 1.33575 1.34403 1.35616 1.36875 1.38233 1.39262 1.41838 1.44774 1.45599 1.46013 1.47405 1.48210 1.48770 1.49772 1.51137 1.51222 1.51778 1.52132 1.53030 1.53449 1.53737 1.54644 1.56283 1.56786 1.57312 1.57622 1.57983 1.58395 1.58528 1.58994 1.59506 1.60456 1.61578 1.62566 1.62914 1.63828 1.64326 1.64698 1.65839 1.66637 1.67104 1.67364 1.68146 1.69458 1.69783 1.70767 1.72093 1.72427 1.73304 1.73855 1.74289 1.74941 1.75805 1.76045 1.77348 1.77783 1.78366 1.78983 1.79426 1.80871 1.81525 1.82289 1.82471 1.84111 1.85600 1.87100 1.87183 1.88321 1.89233 1.91170 1.91466 1.92350 1.92776 1.93016 1.93522 1.94383 1.94597 1.95998 1.96618 1.97084 1.97360 1.98654 1.98802 1.99084 2.00527 2.01294 2.02489 2.02908 2.03712 2.03965 2.05971 2.06519 2.08279 2.08903 2.09465 2.09752 2.10044 2.10798 2.11718 2.12764 2.14403 2.15196 2.16293 2.18767 2.20103 2.21151 2.22731 2.24151 2.26873 2.28086 2.29899 2.33145 2.33286 2.33560 2.34555 2.35263 2.38283 2.38767 2.39485 2.39983 2.40782 2.42666 2.44597 2.45709 2.46675 2.48028 2.49334 2.49809 2.50533 2.51103 2.53591 2.54823 2.57731 2.58983 2.60986 2.62638 2.63521 2.64245 2.64377 2.65236 2.66408 2.67217 2.67696 2.69656 2.69770 2.71636 2.72134 2.72539 2.73131 2.74167 2.74755 2.75327 2.76566 2.76750 2.77275 2.78532 2.78911 2.79028 2.79749 2.80567 2.81464 2.81632 2.82053 2.82983 2.83705 2.84930 2.85117 2.86098 2.87047 2.88092 2.89660 2.90153 2.90272 2.91808 2.92611 2.93866 2.94362 2.94837 2.96112 2.96784 2.97975 2.98862 2.99954 3.02972 3.04506 3.05655 3.06845 3.08175 3.09579 3.11288 3.13085 3.14063 3.15300 3.17268 3.17887 3.19035 3.20972 3.21323 3.24589 3.24873 3.27668 3.31490 3.32866 3.34010 3.37461 3.38514 3.39844 3.40698 3.42903 3.43717 3.46252 3.48638 3.52389 3.53139 3.53838 3.54834 3.60389 3.62453 3.63830 3.66601 3.69630 3.73580 3.75757 3.80914 3.82617 3.86485 3.88616 3.97668 3.99509 4.00077 4.01708 4.02559 4.03385 4.06145 4.08892 4.13373 4.15568 4.15652 4.16735 4.17559 4.19670 4.20919 4.23977 4.26690 4.33291 4.45154 4.53472 4.85061 4.85321 5.12776 5.16558 5.18211 5.21311 5.40677 5.44532 5.46127 5.79160 5.85036 5.91296 23.61573 23.63590 23.71496 23.81881 23.87730 23.91856 23.94052 23.95383 23.97779 23.97906 23.98580 23.99451 24.06141 24.07402 24.08664 24.10140 24.10936 24.15159 24.19485 24.19762 35.68659 49.96679 49.98596 50.00233 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 O O O N C C C 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 -0.042930 0.077082 0.001153 0.011378 0.091722 -0.213453 -0.463372 -0.537895 -0.218454 0.451722 -0.591541 -0.770547 0.067250 0.257882 -1.089089 0.640945 1.120574 -0.095456 -0.246420 -0.190565 -0.241336 -0.262719 -0.255316 -0.142764 0.169166 0.156513 0.173769 0.151814 0.146124 0.171047 0.128068 0.117455 0.130367 0.127792 0.129920 0.141432 0.125985 0.142742 0.128767 0.128376 0.122494 0.127935 0.122382 -0.00000 0.9642 2.1148 -0.0919 2.3260 -131.4565 -142.2709 -138.8806 -4.6922 0.8258 4.4845 6.0795 -4.7349 -1.3446 -4.6922 0.8258 4.4845 39.1567 9.3978 7.5925 -9.4279 4.8871 3.2386 18.6968 8.8276 -8.0460 11.8611 -6780.2973 -2751.8589 -966.2965 -91.1950 -91.9897 -14.9314 99.4485 -18.8182 19.6156 -1744.5632 -1419.8082 -581.6898 -54.5244 20.4880 -3.2991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Pyriproxyfen CONF136 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.2962213 RMSD=9.609e-09 PG=C01 [X(C20H19N1O3)] 0 2.9809951 1.889001353 -0.1573654263 0 2.6277028097 -0.8484404362 0.7417444779 0 -2.5638372708 2.024458697 -0.1479113192 0 2.2870256499 -1.8991253577 -1.3002122881 0 3.9064162631 -0.3446754856 0.2910058618 0 3.7294674384 0.80380004 -0.708871748 0 4.6368654935 0.0812024049 1.5536813963 0 1.6082918303 1.8602147764 -0.206986334 0 0.9431173271 2.5167761039 0.8313085922 0 0.8701481058 1.2740058442 -1.2389351678 0 -1.1741835262 1.9569067919 -0.1620587642 0 1.8544584438 -1.5846529051 -0.0873503925 0 -0.4465416801 2.5666105327 0.8547036521 0 -0.5212170722 1.3193879796 -1.2089607639 0 -3.2700242007 0.9339483577 0.3078960424 0 0.5963829717 -1.9583993167 0.4136691717 0 -2.6745161153 -0.1634890753 0.9310680345 0 -4.6548280447 0.9805055041 0.1310136872 0 -0.244002778 -2.6732032995 -0.4171606929 0 1.4602319583 -2.6071608977 -2.0891147189 0 0.190961253 -3.0099472186 -1.705870033 0 -3.477063993 -1.2150685366 1.3742477909 0 -5.4409932459 -0.0754644542 0.5782023327 0 -4.8585419565 -1.1813509852 1.2019615 0 4.4428692697 -1.1480934176 -0.2241960931 0 4.7142965387 1.2147082017 -0.9418875478 0 3.2910675038 0.4316511052 -1.6335043555 0 4.7217760008 -0.7602269612 2.2433121977 0 5.6410144071 0.4342253551 1.3056825582 0 4.0950535725 0.8900255392 2.04653868 0 1.5318008709 2.9730569362 1.6174958717 0 1.3601639579 0.7654443792 -2.0570861674 0 -0.9740516161 3.0633337736 1.6599874448 0 -1.1040848791 0.8529332275 -1.9938716625 0 0.3177591447 -1.6637601805 1.4166599058 0 -1.6022179293 -0.1927117931 1.0630770899 0 -5.0894026471 1.8453093224 -0.3554680805 0 -1.2335930803 -2.9562844733 -0.0778160694 0 1.8448736388 -2.8491220378 -3.0754567122 0 -0.439618173 -3.5664071946 -2.3874880378 0 -3.0121239965 -2.0640919265 1.8643164131 0 -6.5153773764 -0.0350224413 0.437585131 0 -5.4750692171 -2.0017365656 1.5496152086 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C20H19NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.981,1.889,-.1574;2.6277,-.8484,.7417;-2.5638,2.0245,-.1479;2.287,-1.8991,-1.3002;3.9064,-.3447,.291;3.7295,.8038,-.7089;4.6369,.0812,1.5537;1.6083,1.8602,-.207;.9431,2.5168,.8313;.8701,1.274,-1.2389;-1.1742,1.9569,-.1621;1.8545,-1.5847,-.0873;-.4465,2.5666,.8547;-.5212,1.3194,-1.209;-3.27,.9339,.3079;.5964,-1.9584,.4137;-2.6745,-.1635,.9311;-4.6548,.9805,.131;-.244,-2.6732,-.4172;1.4602,-2.6072,-2.0891;.191,-3.0099,-1.7059;-3.4771,-1.2151,1.3742;-5.441,-.0755,.5782;-4.8585,-1.1814,1.202;4.4429,-1.1481,-.2242;4.7143,1.2147,-.9419;3.2911,.4317,-1.6335;4.7218,-.7602,2.2433;5.641,.4342,1.3057;4.0951,.89,2.0465;1.5318,2.9731,1.6175;1.3602,.7654,-2.0571;-.9741,3.0633,1.66;-1.1041,.8529,-1.9939;.3178,-1.6638,1.4167;-1.6022,-.1927,1.0631;-5.0894,1.8453,-.3555;-1.2336,-2.9563,-.0778;1.8449,-2.8491,-3.0755;-.4396,-3.5664,-2.3875;-3.0121,-2.0641,1.8643;-6.5154,-.035,.4376;-5.4751,-2.0017,1.5496; 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 Pyriproxyfen CONF136 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 85 85 2023.5506044653 43 43 43 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 -0.0479444832 0.000000 2.902895 0.000000 5.546495 5.999760 0.000000 4.017163 2.321548 6.344539 0.000000 2.459015 1.446393 6.904319 2.751493 0.000000 1.428997 2.459283 6.435089 3.120277 1.532991 0.000000 2.989603 2.358010 7.649953 4.193823 1.519631 2.542571 0.000000 1.373901 3.045669 4.175779 3.973470 3.223494 2.422248 3.929007 0.000000 2.350430 3.764377 3.674232 5.084256 4.154633 3.615272 4.483037 1.396992 0.000000 2.450242 3.393651 3.680458 3.475638 3.765604 2.945805 4.838352 1.397646 2.415722 0.000000 4.155736 4.810527 1.391367 5.305125 5.595985 5.066996 6.342738 2.784517 2.404827 2.409421 0.000000 3.652432 1.351782 5.705321 1.325534 2.427185 3.099460 3.634535 3.455723 4.300721 3.235266 4.660568 0.000000 3.637506 4.596337 2.404601 5.662054 5.267028 4.794927 5.701478 2.418372 1.390749 2.790667 1.391045 4.838911 0.000000 3.700784 4.291903 2.407332 4.272398 4.962151 4.310944 5.980895 2.414799 2.782214 1.392428 1.388812 3.916031 2.412437 0.000000 6.340650 6.176432 1.376834 6.441516 7.289476 7.074153 8.049724 4.992098 4.530990 4.432759 2.379044 5.723626 3.307059 3.163125 0.000000 4.562340 2.337927 5.115225 2.408148 3.684491 4.325050 4.667451 3.998873 4.507975 3.640672 4.335434 1.404799 4.664538 3.824375 4.829696 0.000000 6.114099 5.349629 2.442040 5.710336 6.614467 6.681022 7.341922 4.871652 4.503448 4.397721 2.818156 4.854739 3.524648 3.378660 1.395472 3.766721 0.000000 7.695084 7.533478 2.353695 7.650491 8.664676 8.428110 9.442897 6.333625 5.847011 5.699848 3.626863 6.999895 4.555121 4.358568 1.396831 6.024307 2.422900 0.000000 5.593015 3.594373 5.246156 2.790176 4.811395 5.288016 5.940862 4.901739 5.468438 4.182954 4.729507 2.386893 5.395768 4.079777 4.763828 1.381112 3.744834 5.753735 0.000000 5.124437 3.531267 6.435317 1.344347 4.094830 4.323096 5.530666 4.849925 5.920389 4.016772 5.611096 2.282104 6.250581 4.485376 6.376554 2.725996 5.673551 7.429285 2.388348 0.000000 5.846525 4.074388 5.946545 2.406651 4.989568 5.297141 6.320281 5.289041 6.127617 4.362520 5.377417 2.723654 6.169355 4.415570 5.620319 2.400535 4.823560 6.540606 1.401200 1.385699 0.000000 7.327183 6.148386 3.693980 6.391041 7.513107 7.768482 8.218781 6.149676 5.810288 5.649997 4.210098 5.540577 4.873919 4.672630 2.407955 4.250673 1.395102 2.784476 3.973410 6.189482 5.114990 0.000000 8.679290 8.107286 3.635237 8.159440 9.355695 9.301990 10.126171 7.352265 6.894972 6.704742 4.783742 7.479587 5.656992 5.416988 2.409375 6.326328 2.790279 1.390362 5.894718 7.819909 6.748858 2.406118 0.000000 8.528375 7.507762 4.167138 7.604946 8.851800 9.019202 9.585432 7.283968 6.890049 6.693627 5.028291 6.847580 5.799444 5.556854 2.792353 5.566095 2.424746 2.421167 5.112842 7.265743 6.107105 1.392588 1.396893 0.000000 3.371274 2.077899 7.691869 2.523791 1.094849 2.133950 2.170173 4.133406 5.176256 4.434027 6.418424 2.628532 6.234532 5.630309 8.006669 3.982327 7.277448 9.350145 4.932541 3.808271 4.872431 8.079904 9.974222 9.410169 0.000000 2.018534 3.383057 7.365957 3.964341 2.145781 1.092259 2.742024 3.256382 4.365936 3.856064 5.986083 4.092106 5.629354 5.243366 8.086418 5.372463 7.746092 9.433264 6.322652 5.148956 6.236341 8.852496 10.349161 10.098338 2.484268 0.000000 2.097380 2.778578 6.246914 2.559629 2.164504 1.088869 3.477375 2.628209 3.991982 2.593472 4.942674 2.918890 4.971816 3.937236 6.860704 4.143016 6.520691 8.157942 4.859664 3.576859 4.632547 7.587217 9.022067 8.778256 2.410060 1.765529 0.000000 3.976428 2.578300 8.157977 4.447658 2.156153 3.485147 1.091240 4.750206 5.197188 5.576665 6.923219 3.785918 6.301396 6.613015 8.395531 4.669270 7.535464 9.767940 5.949500 5.728766 6.417598 8.257308 10.321016 9.645945 2.513330 3.747789 4.300838 0.000000 3.366391 3.323147 8.483005 4.846076 2.155246 2.801611 1.092906 4.537011 5.160648 5.471880 7.135807 4.511587 6.465972 6.714167 8.980641 5.654082 8.345397 10.377025 6.874426 6.184951 7.115817 9.266295 11.117549 10.623631 2.505956 2.553337 3.763121 1.775068 0.000000 2.663883 2.622569 7.102350 4.716892 2.154522 2.780895 1.091175 3.493369 3.749374 4.619718 5.812142 3.962043 4.985729 5.665032 7.567640 4.797967 6.941271 8.957558 6.131380 6.022975 6.673252 7.887988 9.696616 9.228802 3.071016 3.069132 3.794630 1.776185 1.773870 0.000000 2.534852 4.070846 4.559688 5.729009 4.290189 3.866187 4.243621 2.138458 1.082973 3.388769 3.394367 4.876815 2.158909 3.865018 5.378712 5.161731 5.291711 6.667403 6.258879 6.699471 6.974163 6.533628 7.680721 7.633365 5.371222 4.446404 4.485841 4.950252 4.840303 3.330670 0.000000 2.738323 3.470552 4.541789 2.920935 3.637211 2.726307 4.923678 2.164015 3.403515 1.080797 3.381365 3.105985 3.871292 2.136765 5.201940 3.755971 5.105940 6.404230 4.133643 3.374242 3.967867 6.252620 7.342180 7.285857 4.064995 3.563104 2.004801 5.667586 5.453769 4.933039 4.290171 0.000000 4.508239 5.396090 2.622056 6.635014 6.107995 5.730626 6.355061 3.406110 2.158928 3.873825 2.141048 5.714669 1.083274 3.387812 3.410854 5.407160 3.719582 4.497116 6.144540 7.220527 7.040667 4.965022 5.565598 5.772036 7.115427 6.522613 5.997006 6.884935 7.127190 5.528880 2.507838 4.954341 0.000000 4.597181 4.929960 2.628863 4.422061 5.635606 5.001686 6.792585 3.400671 3.865366 2.155186 2.139909 4.281311 3.388722 1.083236 3.161644 4.073258 3.471979 4.139950 3.957196 4.307789 4.084352 4.609977 5.127013 5.333630 6.156668 5.923775 4.429978 7.382186 7.520554 6.584628 4.948211 2.466612 4.272407 0.000000 4.710891 2.540885 4.935022 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0.000000 7.458661 5.877552 4.578894 6.174337 7.300541 7.764996 7.950209 6.406147 6.139657 5.987078 4.863399 5.265215 5.389335 5.205534 3.387802 3.890613 2.144114 3.869417 3.638496 5.993873 4.888827 1.084978 3.392364 2.151094 7.796016 8.850022 7.628480 7.852191 9.023883 7.698830 6.788302 6.519247 5.521411 5.199545 3.383605 2.476264 4.952368 2.780478 6.971948 5.191587 0.000000 9.707570 9.184230 4.494323 9.163903 10.427423 10.342864 11.208555 8.366684 7.892771 7.685718 5.731990 8.528251 6.616135 6.362036 3.389401 7.367298 3.874564 2.141711 6.857166 8.752740 7.643269 3.391341 1.084302 2.154865 11.034494 11.382897 10.033621 11.404393 12.196378 10.771522 8.671667 8.299897 6.465321 5.998544 7.092470 4.955325 2.489575 6.057776 9.494968 7.574072 4.292490 0.000000 9.463437 8.224212 5.250440 8.269351 9.609486 9.884093 10.324237 8.256774 7.882007 7.666048 6.090838 7.521675 6.829260 6.571169 3.875866 6.176956 3.406590 3.402792 5.628777 7.855272 6.612002 2.154443 2.157621 1.083513 10.111410 10.971612 9.638401 10.295543 11.382475 10.009819 8.593568 8.208897 6.776893 6.309591 5.804202 4.302124 4.310202 4.642178 8.700053 6.580634 2.483752 2.487331 0.000000 C20H19NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8784,-1.9645,.2917;2.5599,.5751,-1.0779;-2.6492,-1.7989,.7182;2.4312,2.0014,.7493;3.8507,.0946,-.6363;3.7121,-.8383,.5722;4.4568,-.5958,-1.8467;1.5167,-1.8527,.4365;.7425,-2.6526,-.4076;.8902,-1.0471,1.3914;-1.2616,-1.8052,.6165;1.8876,1.4924,-.3473;-.6452,-2.6306,-.3183;-.4996,-1.0218,1.4735;-3.3472,-.7746,.1188;.6081,1.8349,-.8153;-2.7626,.1552,-.7421;-4.7134,-.7126,.4032;-.1318,2.7352,-.074;1.7011,2.8865,1.4498;.4213,3.2799,1.0926;-3.557,1.1488,-1.3147;-5.4917,.2837,-.1753;-4.9198,1.2223,-1.0374;4.4592,.9491,-.3226;4.6959,-1.2519,.8049;3.3668,-.2788,1.4401;4.5174,.098,-2.6868;5.4633,-.9509,-1.6117;3.8446,-1.4512,-2.1371;1.2456,-3.2773,-1.1352;1.4659,-.4236,2.0606;-1.2568,-3.238,-.9744;-.9966,-.3877,2.1975;.236,1.3758,-1.7214;-1.7046,.1014,-.9562;-5.1399,-1.448,1.0746;-1.1342,3.0039,-.3864;2.1753,3.2852,2.3418;-.1283,3.9858,1.702;-3.1012,1.8664,-1.9888;-6.5515,.3282,.0495;-5.5302,1.9967,-1.4867; 0.4025119 0.1686627 0.1372821 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= 1107 RedAO= T EigKep= 1.26D-06 NBF= 1107 NBsUse= 1103 1.00D-06 EigRej= 9.18D-07 NBFU= 1103 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= 1233 1233 1233 1233 1233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1054.30157373577 -1054.37245271955 -0.070878983774 -1054.37242854788 0.000024171663 -1054.37277077664 -0.000342228760 -1054.37280370944 -0.000032932798 -1054.37281111395 -0.000007404502 -1054.37281143712 -0.000000323170 -1054.37281147551 -0.000000038393 -1054.37281147784 -0.000000002331 -1054.37281147823 -0.000000000389 -1054.37281147844 -0.000000000216 -1054.37281148 11 1.049539824775e+03 -6.502795190122e+03 2.375379893886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412426178 LenY= 1410859926 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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3.43902 3.44842 3.45266 3.46356 3.46922 3.48084 3.48551 3.48898 3.49984 3.50927 3.51457 3.52300 3.53121 3.53820 3.55170 3.55990 3.56714 3.57515 3.57772 3.58710 3.59289 3.60320 3.61821 3.63085 3.63563 3.64410 3.65963 3.66232 3.66977 3.68056 3.69277 3.69830 3.70493 3.70765 3.71018 3.71662 3.72564 3.73024 3.73797 3.74512 3.75339 3.77250 3.77497 3.77958 3.79213 3.79788 3.80072 3.81563 3.82086 3.83093 3.84295 3.85543 3.86317 3.87272 3.87633 3.88388 3.89981 3.90703 3.92659 3.94421 3.95399 3.96354 3.97166 3.98527 4.01433 4.03767 4.05443 4.06807 4.07393 4.07604 4.10360 4.11769 4.12200 4.14843 4.15279 4.15843 4.16995 4.19077 4.19630 4.20130 4.21123 4.21505 4.22459 4.23214 4.24754 4.25710 4.26431 4.27938 4.28819 4.29409 4.30552 4.30757 4.31836 4.32111 4.32784 4.33308 4.33700 4.34088 4.34633 4.35801 4.35933 4.36419 4.37063 4.37235 4.37973 4.38737 4.40357 4.41609 4.42171 4.42576 4.43684 4.44825 4.45247 4.45797 4.45944 4.46755 4.48353 4.49308 4.49576 4.50880 4.51446 4.52852 4.53189 4.54678 4.55050 4.55683 4.56228 4.57088 4.57493 4.57956 4.58487 4.59261 4.59367 4.60305 4.60718 4.61596 4.62720 4.63427 4.63970 4.66408 4.66615 4.68786 4.71935 4.73472 4.75355 4.75808 4.76891 4.77815 4.78948 4.79860 4.82470 4.84882 4.85458 4.86571 4.87380 4.90274 4.91139 4.91598 4.94269 4.96880 5.00814 5.00973 5.03071 5.10662 5.17448 5.18753 5.24782 5.24990 5.26458 5.29044 5.33216 5.33790 5.36849 5.37905 5.38539 5.41534 5.43203 5.46753 5.47160 5.49085 5.52055 5.53893 5.54151 5.55546 5.58972 5.61441 5.63706 5.64345 5.66868 5.69372 5.73727 5.78330 5.79179 5.82433 5.83327 5.84500 5.86600 5.89557 5.90984 5.92049 5.93156 5.94265 5.94969 5.95283 5.95973 5.98551 5.98962 6.00478 6.01246 6.01743 6.02081 6.10107 6.16836 6.19351 6.20717 6.30103 6.39482 6.40192 6.44802 6.54910 6.57281 6.70268 6.71197 6.76866 6.83142 6.86300 6.89174 7.02046 7.08859 7.09012 7.10792 7.12268 7.12599 7.14946 7.16043 7.16596 7.17617 7.19143 7.19886 7.21440 7.23011 7.23468 7.25913 7.27497 7.28667 7.29511 7.30967 7.31646 7.32016 7.33814 7.35638 7.35919 7.36454 7.36696 7.38350 7.38523 7.40641 7.42345 7.43238 7.43617 7.43966 7.45651 7.46205 7.48793 7.49403 7.50294 7.51263 7.53893 7.54292 7.54624 7.56939 7.58087 7.58407 7.60775 7.62387 7.63062 7.63187 7.64198 7.65601 7.66814 7.69048 7.72784 7.74602 7.78234 7.80499 7.85689 7.86674 7.87125 7.92081 7.92501 7.93006 7.94031 7.95459 7.96512 7.97317 7.98268 7.99236 8.02176 8.02565 8.03393 8.04670 8.06315 8.13574 8.13847 8.16799 8.20115 8.21904 8.24851 8.27969 8.29683 8.30428 8.31517 8.33056 8.34919 8.42120 8.45189 8.46912 8.47533 8.48350 8.52112 8.56465 8.62586 8.64734 8.67375 8.76546 8.80750 9.38809 9.39365 10.44012 10.56945 10.72142 11.17135 11.50840 14.46663 14.47277 14.48359 14.51514 14.53024 14.54502 14.61618 14.63649 14.64344 15.03908 15.05468 15.07448 15.08660 15.14853 15.15582 24.02416 24.05818 24.24311 24.28253 24.42211 24.52056 24.92099 24.96189 24.98067 24.98529 25.00061 25.22553 25.37677 25.38791 25.41271 25.42683 25.43346 25.69952 25.80437 25.82352 36.35498 50.29169 50.32116 50.32626 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 O O O N C C C 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 -0.701556 -0.570217 -0.751193 -0.984334 0.625699 -0.205806 -0.451981 0.380971 -0.330579 -0.004066 0.193781 0.771095 -0.196443 0.040611 0.203700 0.099304 -0.155016 -0.208509 0.031670 0.114703 -0.439567 0.245942 0.020615 -0.531530 0.140044 0.153494 0.190247 0.137319 0.148118 0.171370 0.139203 0.128528 0.144186 0.143877 0.147351 0.202903 0.135473 0.152934 0.139805 0.135669 0.130351 0.129371 0.132461 -0.00000 1.0110 1.9103 -0.1032 2.1638 -131.6105 -141.8216 -138.6101 -4.4518 0.5467 4.1639 5.7369 -4.4742 -1.2627 -4.4518 0.5467 4.1639 41.5785 7.1626 7.3147 -8.4324 2.9874 3.2890 18.6469 8.1662 -7.4259 11.3498 -6807.2270 -2747.1908 -965.8862 -84.8997 -92.5527 -13.6867 93.2973 -19.6070 17.6543 -1738.3511 -1417.1063 -582.6294 -52.7083 18.8562 -2.1421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Pyriproxyfen CONF136 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1054.3728115 RMSD=7.722e-09 Dipole=0.3583937,-0.7608373,-0.1318366 Quadrupole=4.5364396,-4.6356111,0.0991716,3.1668466,-0.0470887,2.1686622 PG=C01 [X(C20H19N1O3)] 0 2.9809951 1.889001353 -0.1573654263 0 2.6277028097 -0.8484404362 0.7417444779 0 -2.5638372708 2.024458697 -0.1479113192 0 2.2870256499 -1.8991253577 -1.3002122881 0 3.9064162631 -0.3446754856 0.2910058618 0 3.7294674384 0.80380004 -0.708871748 0 4.6368654935 0.0812024049 1.5536813963 0 1.6082918303 1.8602147764 -0.206986334 0 0.9431173271 2.5167761039 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