Gaussian 16 GINC-HAMILTON26 APULGAR Optimization Bioallethrin CONF202 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5318,-.0255,.2894;.6217,1.4457,1.513;-4.5974,1.9998,-.3958;2.7653,1.0932,-.734;3.1305,.222,.4276;1.7392,.1348,-.1497;3.2915,.7274,-2.1006;2.6453,2.5825,-.5237;4.0453,-.9406,.2946;.5913,.6087,.6496;5.371,-.8827,.424;-1.7313,.345,.9677;6.1107,.389,.7078;6.2227,-2.1095,.3024;-2.3486,1.6407,.4525;-2.755,-.721,.6784;-3.8868,-.21,.1774;-3.7482,1.2505,.0137;-2.4519,-2.1445,.9723;-5.1284,-.9422,-.2253;-4.9444,-1.6401,-1.54;-5.0621,-2.9476,-1.7256;3.1721,.7442,1.38;1.5265,-.7333,-.7647;2.6525,1.1422,-2.8821;4.296,1.1317,-2.241;3.3537,-.3494,-2.252;1.933,3.0212,-1.2255;2.3303,2.8473,.482;3.6135,3.0535,-.7063;3.5886,-1.9048,.0898;-1.5346,.3961,2.0436;6.6295,.3305,1.6681;5.4605,1.2616,.7314;6.8795,.5667,-.0482;5.631,-3.0007,.0967;6.788,-2.2877,1.2207;6.9577,-2.0001,-.499;-1.7984,2.0373,-.4031;-2.3795,2.4302,1.203;-3.3328,-2.7772,.8921;-1.7057,-2.5268,.2735;-2.033,-2.2554,1.9745;-5.9459,-.2205,-.3043;-5.4152,-1.6649,.5427;-4.6896,-1.0024,-2.3807;-4.9163,-3.3977,-2.6978;-5.3191,-3.6189,-.9144; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500945/Gau-388428.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500945/" 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 Bioallethrin CONF202 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3392 1.427 1.2028 1.2043 1.4973 1.5208 1.5094 1.5089 1.5088 1.4853 1.087 1.4769 1.0849 1.0914 1.0918 1.0892 1.0919 1.0866 1.092 1.3333 1.0864 1.4982 1.4984 1.5249 1.506 1.0949 1.0931 1.0885 1.0928 1.0894 1.0929 1.0929 1.5178 1.0919 1.0897 1.3391 1.4847 1.4761 1.4966 1.0876 1.0914 1.0919 1.4998 1.0933 1.0928 1.3258 1.0855 1.0812 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0063 118.449 119.0526 115.4892 120.987 113.1496 122.4234 114.1786 119.2375 113.4759 115.5242 122.0116 114.7563 119.4096 116.3542 114.2797 110.6134 110.3297 112.6648 107.8125 108.0386 107.1953 111.0263 113.1125 109.3805 107.932 107.3183 107.8593 124.7328 116.9124 118.3496 122.9433 110.7447 126.312 123.101 121.4492 115.4482 113.5976 107.2348 109.1608 105.1522 111.4078 110.1173 110.8127 112.9339 110.752 107.8998 106.4146 107.7493 112.1107 111.0576 111.092 107.8326 107.9774 106.5319 104.6244 111.6827 113.2286 109.3587 111.0522 106.9076 112.1035 120.1204 127.7689 109.8593 127.9603 122.1501 126.0534 125.9539 107.9927 112.2029 110.4063 110.9414 107.625 108.617 106.8429 111.2081 108.4693 110.6218 109.5986 109.9083 106.9245 124.7946 115.7433 119.4603 121.6295 121.8147 116.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.8599 -179.1652 79.1384 -165.1298 -45.8534 3.3138 150.958 -141.0235 6.6206 -142.9201 2.3945 -0.3274 144.9872 155.9941 -84.8034 34.9567 87.8341 -152.9634 -33.2033 -57.6674 61.5351 -178.7048 -151.5257 -30.0128 90.2262 -81.0326 40.4803 160.7193 62.3572 -176.1299 -55.8909 135.1088 -8.6006 -6.2861 -149.9956 88.9343 -91.9076 161.0486 -19.7933 -58.312 120.8461 136.2881 -43.7381 -153.5973 26.3766 -9.1765 170.7974 -0.7901 178.7278 -179.9371 -0.4192 117.443 -3.746 -124.6969 -62.1016 176.7095 55.7586 0.4324 -120.2728 121.3476 179.9852 59.2799 -59.0997 122.0005 3.8095 -116.9362 5.0471 -113.1439 126.1105 -114.2215 127.5875 6.8419 -126.0103 54.8918 -4.7966 176.1055 115.3299 -63.768 176.0656 -3.9112 -64.1725 115.8507 53.5727 -126.4041 2.3625 -179.6265 -178.6246 -0.6136 169.3114 -70.6373 47.6168 -9.6313 110.42 -131.3259 -178.8861 1.0908 2.9661 -177.0571 -76.1616 163.2452 46.2692 101.6288 -18.9644 -135.9404 120.393 -59.1223 -119.6817 60.803 -2.4491 178.0356 -179.8875 0.7671 -0.389 -179.7343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1772.2530513327 48 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= 640 RedAO= T EigKep= 1.36D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.15D-07 NBFU= 639 Berny optimization. local minimum Step number 21 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00148 0.00224 0.00240 0.00554 0.00649 0.00764 0.00784 0.00800 0.00911 0.01049 0.01267 0.01295 0.01432 0.01690 0.01736 0.01800 0.02072 0.02114 0.02474 0.02500 0.02761 0.02870 0.03070 0.03076 0.03513 0.04077 0.04506 0.04840 0.04971 0.05123 0.05293 0.05568 0.05625 0.05697 0.05849 0.05921 0.06088 0.06599 0.07033 0.07085 0.07144 0.07331 0.07400 0.07549 0.07590 0.08318 0.09683 0.09785 0.09900 0.10199 0.12583 0.13223 0.14058 0.15294 0.15534 0.15976 0.15982 0.15993 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16016 0.16024 0.16031 0.16052 0.16120 0.16195 0.16389 0.18585 0.19116 0.21468 0.21870 0.21929 0.22141 0.23216 0.24628 0.24715 0.24780 0.25011 0.25025 0.25183 0.25803 0.26773 0.27850 0.29016 0.29694 0.30494 0.31094 0.31421 0.31637 0.32108 0.32467 0.32585 0.32735 0.32875 0.34076 0.34158 0.34295 0.34389 0.34427 0.34473 0.34480 0.34485 0.34492 0.34510 0.34569 0.34590 0.34601 0.34628 0.34647 0.34682 0.34843 0.34856 0.34928 0.34954 0.35106 0.35137 0.35214 0.35303 0.35335 0.35399 0.35518 0.35805 0.35834 0.36866 0.41124 0.55054 0.56121 0.60298 0.63549 0.97996 1.02613 -1.25355376e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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2.86689 2.86558 2.87226 2.82172 2.05600 2.79361 2.04776 2.06762 2.06839 2.06166 2.06909 2.05852 2.06922 2.52897 2.05621 2.84729 2.84686 2.89459 2.85876 2.06675 2.07158 2.05974 2.07151 2.06347 2.07175 2.07197 2.88457 2.06432 2.06049 2.54427 2.81590 2.80092 2.84099 2.05927 2.06766 2.07101 2.85195 2.07116 2.06613 2.51410 2.05555 2.04873 2.05292 2.02922 2.07915 2.07201 2.01335 2.09445 1.98375 2.15676 1.98119 2.08756 1.95924 2.01582 2.11377 2.00680 2.08342 2.04761 1.99335 1.92577 1.92160 1.95771 1.88347 1.89484 1.87829 1.93233 1.95871 1.91040 1.88977 1.87757 1.89285 2.18273 2.03114 2.06907 2.14373 1.93208 2.20735 2.14996 2.12369 2.00953 1.97693 1.87551 1.87937 1.84041 1.95216 1.93866 1.92705 1.96637 1.92871 1.88828 1.85929 1.89038 1.95587 1.93365 1.93240 1.88857 1.88984 1.86015 1.82100 1.93347 1.98516 1.90769 1.93775 1.87822 1.95127 2.09153 2.24031 1.91944 2.25020 2.11333 2.19965 2.19760 1.88593 1.95967 1.91313 1.92834 1.89531 1.90192 1.86264 1.94870 1.87552 1.93321 1.90122 1.92135 1.88178 2.17859 2.01337 2.09122 2.12200 2.12275 2.03840 0.00791 -3.12566 1.38583 -2.87185 -0.78214 0.07114 2.66221 -2.47718 0.11389 -2.47567 0.03857 0.00019 2.51443 2.67368 -1.53238 0.55870 1.48521 -2.72084 -0.62976 -1.03279 1.04434 3.13542 -2.67772 -0.56393 1.53856 -1.46010 0.65369 2.75618 1.02625 3.14004 -1.04066 2.35406 -0.17881 -0.09174 -2.62462 1.29484 -1.87094 2.57233 -0.59345 -1.28643 1.83097 2.27200 -0.86121 -2.79747 0.35251 -0.24669 2.90330 -0.01716 3.12024 -3.13408 0.00331 2.10314 -0.01026 -2.12754 -1.03451 3.13528 1.01800 0.00691 -2.10432 2.11887 -3.13857 1.03339 -1.02660 2.15236 0.10144 -2.01677 0.10619 -1.94473 2.22025 -2.00305 2.22922 0.11101 -2.21256 0.94113 -0.09891 3.05477 2.01912 -1.11038 3.05512 -0.08383 -1.15947 1.98476 0.90984 -2.22911 0.04630 -3.11787 -3.10867 0.01034 3.11735 -1.05773 0.99016 -0.00992 2.09818 -2.13712 -3.11287 0.02609 0.04923 -3.09500 -1.54138 2.65801 0.60661 1.57544 -0.50836 -2.55976 2.12282 -1.01317 -2.09183 1.05535 -0.03190 3.11529 3.14108 0.00740 -0.00635 -3.14003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001289 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.590757e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.36 1.4507 1.2107 1.2135 1.5082 1.5401 1.5171 1.5164 1.5199 1.4932 1.088 1.4783 1.0836 1.0941 1.0945 1.091 1.0949 1.0893 1.095 1.3383 1.0881 1.5067 1.5065 1.5318 1.5128 1.0937 1.0962 1.09 1.0962 1.0919 1.0963 1.0964 1.5264 1.0924 1.0904 1.3464 1.4901 1.4822 1.5034 1.0897 1.0942 1.0959 1.5092 1.096 1.0934 1.3304 1.0878 1.0841 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2662 119.1264 118.7166 115.3558 120.0037 113.661 123.5747 113.5127 119.6085 112.2549 115.4988 121.1119 114.9815 119.3709 117.3193 114.2096 110.3384 110.0997 112.168 107.9146 108.567 107.6183 110.7141 112.2257 109.4576 108.2765 107.5769 108.4524 125.0618 116.3751 118.5491 122.826 110.7007 126.4715 123.1834 121.6786 115.1376 113.2698 107.4595 107.6804 105.4477 111.8502 111.077 110.4116 112.6643 110.5066 108.1906 106.53 108.3115 112.0629 110.7902 110.7181 108.2075 108.2797 106.579 104.3354 110.7794 113.7407 109.3031 111.024 107.6149 111.7994 119.8361 128.3602 109.9756 128.9263 121.0856 126.0306 125.9132 108.056 112.2801 109.6142 110.4855 108.5935 108.9724 106.7217 111.6534 107.4591 110.7639 108.932 110.0848 107.8186 124.8239 115.3574 119.8179 121.5818 121.6245 116.7922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 0.4517 -179.0893 79.4096 -164.5373 -44.8057 4.0762 152.5352 -141.9317 6.5273 -141.8464 2.2099 0.0106 144.067 153.1793 -87.8101 32.0001 85.0852 -155.9042 -36.094 -59.1861 59.8245 179.6348 -153.4366 -32.3251 88.1384 -83.6717 37.4398 157.9033 58.7856 179.8971 -59.6393 134.8746 -10.2461 -5.2594 -150.3801 74.1877 -107.1985 147.3823 -34.0038 -73.7095 104.9044 130.1826 -49.3377 -160.276 20.2036 -14.1287 166.3509 -0.9826 178.777 -179.5689 0.1907 120.4977 -0.5907 -121.9021 -59.2763 179.6353 58.3238 0.3901 -120.5746 121.3967 -179.8321 59.2032 -58.8255 123.3203 5.8107 -115.554 6.0829 -111.4267 127.2086 -114.7668 127.7236 6.3589 -126.7697 53.9231 -5.6666 175.0261 115.687 -63.6203 175.0462 -4.8014 -66.432 113.7204 52.1313 -127.7163 2.6531 -178.6394 -178.1133 0.5942 178.6121 -60.6031 56.7326 -0.5676 120.2172 -122.447 -178.3546 1.4933 2.8195 -177.3326 -88.3032 152.3036 34.7673 90.2783 -29.1149 -146.6511 121.6319 -58.0479 -119.8499 60.4703 -1.8242 178.4961 179.9697 0.4231 -0.3638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0487097836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0467,-.3758;.6924,-1.4745,-1.4523;-4.5549,-2.2223,.3994;2.7065,-.792,.883;3.1361,-.1133,-.3935;1.7059,.0677,.0882;3.1489,-.2114,2.213;2.5675,-2.302,.8942;4.0551,1.0629,-.4346;.6007,-.5533,-.6722;5.3759,1.0141,-.2245;-1.7569,-.4845,-1.0429;6.1118,-.2581,.1073;6.2368,2.2474,-.3113;-2.2885,-1.7694,-.4005;-2.8663,.5323,-.8879;-3.98,-.0181,-.3689;-3.7393,-1.4461,-.0532;-2.6426,1.9437,-1.3101;-5.307,.6274,-.0816;-5.3449,1.2312,1.3011;-5.5851,2.513,1.5641;3.2022,-.7892,-1.2435;1.4519,1.016,.5469;2.4318,-.4697,2.998;4.1225,-.6227,2.4977;3.2472,.8745,2.1759;1.8421,-2.6185,1.6508;2.2475,-2.6934,-.0707;3.531,-2.7551,1.1498;3.6021,2.0221,-.6766;-1.5023,-.6313,-2.0964;6.8786,-.4645,-.6485;5.4506,-1.1226,.1661;6.6362,-.1598,1.0648;5.6535,3.1388,-.5508;7.011,2.1283,-1.0784;6.7597,2.4229,.6363;-1.7405,-1.9999,.516;-2.2271,-2.6429,-1.0502;-3.5277,2.5631,-1.1667;-1.8186,2.3736,-.7327;-2.3449,1.9862,-2.364;-6.0739,-.1527,-.1501;-5.5375,1.3898,-.8306;-5.1521,.5385,2.1173;-5.6004,2.891,2.58;-5.7826,3.2297,.7719; 0.5815801 0.1065505 0.1000274 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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 1.21799290e+00 1.39442711e+00 -7.50362683e-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 44 45 46 47 48 8 8 8 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 1 1 1 1 1 1 1 -0.002743651 -0.009925022 -0.008833610 0.000993698 0.010389806 0.010843613 -0.010862444 0.010034079 -0.005197170 0.002310090 0.005270700 -0.004218415 0.005039079 -0.001799626 0.006287227 -0.007151196 -0.005204695 -0.000907765 0.001095319 -0.001468784 -0.004063407 -0.000281113 0.004034650 0.001119705 -0.002180675 -0.002339159 0.000700078 0.010721502 -0.001802906 -0.004829626 0.001148714 -0.000682227 0.000260216 -0.007962697 0.001429366 0.006026462 0.000853568 0.003756979 0.000357871 0.001384409 -0.002983020 -0.000311870 0.002819668 0.005642572 0.000779940 0.002518405 -0.003842626 0.002459727 -0.003109198 0.000890882 -0.000546775 0.005340146 -0.006192294 0.002633798 -0.000683573 -0.003184570 0.000735838 -0.003192891 -0.000159292 0.002234400 -0.000842028 0.001133457 -0.002313485 -0.000541494 -0.004112113 -0.001224968 -0.000995965 0.000503934 -0.000174817 -0.000992721 0.000447312 0.000888150 -0.001321168 0.001097964 -0.001224232 0.001832558 0.000980451 0.000065407 -0.000024733 -0.001492641 0.000308352 -0.001461549 0.000532793 -0.001492676 -0.001446423 -0.001091900 0.001879567 0.001997919 0.000537404 -0.000641864 -0.000763265 -0.000775920 -0.000429181 0.002328915 0.000010027 -0.000575511 0.001212806 -0.000527803 0.001990676 -0.001032330 0.000930052 -0.000027435 0.001630749 -0.000086215 -0.001677345 -0.001247471 -0.001428327 -0.000383131 0.001376492 0.000017404 0.002060248 0.001680096 0.000668175 -0.001653010 0.000680508 -0.000779597 -0.000472141 -0.000676960 0.000728405 0.000425599 -0.001527245 -0.000613246 -0.000394674 0.001999630 0.000225774 -0.001356200 0.001293623 0.000391261 0.001900379 -0.000088596 0.002163758 -0.000469389 0.000232395 -0.001014963 0.000868001 0.000577436 0.001369136 -0.001031228 0.000330720 -0.000819554 -0.001906508 -0.000269058 -0.000859841 0.001531180 0.010862444 0.003204848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.625544686258 -965.625545592813 -0.000000906555 -965.625545596104 -0.000000003291 -965.625545602054 -0.000000005950 -965.625545602531 -0.000000000477 -965.625545602782 -0.000000000251 -965.625545602670 0.000000000111 -965.625545602729 -0.000000000059 -965.625545603 8 9.613745475206e+02 -5.773723856684e+03 2.083489191653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT141840.500S Wed Oct 9 23:01:20 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H 0.175152 -0.222004 -0.285228 0.448825 0.258006 -0.101133 -0.537723 -0.541540 -0.416129 -0.442017 0.403080 -0.430508 -0.779755 -0.584633 -0.008697 0.462563 0.226214 -0.348543 -0.693028 -0.162510 -0.011592 -0.400254 0.174373 0.153344 0.150935 0.136901 0.141438 0.145095 0.173137 0.143128 0.106331 0.200645 0.153111 0.145033 0.144699 0.135766 0.144145 0.142585 0.197456 0.204163 0.152220 0.183872 0.154776 0.182811 0.146809 0.131937 0.131272 0.115472 -0.00000 -19.17551 -19.11681 -19.11315 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19107 -10.18656 -10.18629 -10.18552 -10.18385 -10.18369 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11532 -1.04640 -1.02954 -0.89325 -0.87619 -0.81774 -0.80885 -0.76969 -0.75403 -0.74290 -0.71653 -0.70194 -0.69983 -0.68780 -0.67843 -0.63464 -0.58234 -0.57260 -0.56728 -0.56086 -0.53980 -0.52440 -0.50628 -0.49417 -0.48832 -0.47821 -0.47390 -0.46307 -0.46010 -0.45605 -0.44769 -0.44507 -0.43884 -0.43574 -0.43131 -0.42791 -0.41843 -0.41109 -0.40884 -0.40220 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37666 -0.37493 -0.36943 -0.36229 -0.36108 -0.35296 -0.34469 -0.31918 -0.30137 -0.29939 -0.28942 -0.27673 -0.26644 -0.25435 -0.24477 -0.05990 -0.01451 -0.00856 -0.00723 -0.00260 0.00171 0.00971 0.01440 0.01538 0.02092 0.02463 0.03016 0.03379 0.03532 0.03680 0.04216 0.04391 0.04822 0.05019 0.05102 0.05643 0.05931 0.06177 0.06560 0.07050 0.07244 0.07473 0.07826 0.07979 0.08335 0.08744 0.09012 0.09086 0.09286 0.09901 0.10169 0.10497 0.10847 0.11201 0.11418 0.11761 0.12043 0.12492 0.12634 0.12976 0.13182 0.13647 0.13912 0.14029 0.14314 0.14998 0.15245 0.15505 0.15596 0.15959 0.16241 0.16357 0.16899 0.17225 0.17349 0.17829 0.18049 0.18247 0.18445 0.18607 0.18826 0.19145 0.19327 0.19518 0.19727 0.19910 0.20044 0.20293 0.20723 0.20865 0.21146 0.21288 0.21677 0.21844 0.22205 0.22306 0.22586 0.22705 0.23374 0.23569 0.23657 0.24113 0.24413 0.24546 0.25147 0.25286 0.25391 0.25902 0.26226 0.26883 0.26905 0.27114 0.27314 0.27905 0.27976 0.28197 0.28488 0.28702 0.29151 0.29719 0.30228 0.30385 0.30632 0.31466 0.31829 0.31999 0.32073 0.32274 0.32675 0.33130 0.33401 0.33833 0.34294 0.34785 0.34874 0.35057 0.36248 0.36520 0.37010 0.37494 0.37804 0.38037 0.38546 0.39294 0.39834 0.40611 0.40966 0.41170 0.41785 0.42585 0.42789 0.43069 0.44020 0.44500 0.44739 0.46017 0.46477 0.47239 0.48191 0.48877 0.49736 0.50448 0.50865 0.51701 0.51975 0.52492 0.52858 0.53056 0.53392 0.54161 0.55317 0.55702 0.55987 0.56604 0.57019 0.57817 0.58565 0.59192 0.59470 0.60328 0.61082 0.61236 0.61452 0.62155 0.62343 0.63223 0.63666 0.64051 0.64326 0.64556 0.64902 0.65355 0.65846 0.66170 0.66631 0.66896 0.66921 0.67627 0.67805 0.67876 0.68137 0.68757 0.69017 0.69213 0.69631 0.70141 0.70355 0.70909 0.71164 0.71555 0.71914 0.72146 0.72435 0.73046 0.73773 0.74650 0.74742 0.75413 0.76197 0.76280 0.76663 0.77368 0.77608 0.78109 0.78268 0.79735 0.80250 0.81406 0.82339 0.82820 0.83012 0.83175 0.84443 0.85571 0.86359 0.87366 0.89446 0.89759 0.90022 0.91039 0.92095 0.92399 0.93982 0.94790 0.96338 0.97716 0.98847 0.99463 1.00440 1.01072 1.01450 1.02805 1.04835 1.04972 1.06867 1.08216 1.08808 1.09208 1.10163 1.11098 1.12424 1.12997 1.13892 1.15819 1.16254 1.19030 1.20603 1.20778 1.21730 1.22744 1.24431 1.26014 1.27629 1.28048 1.28847 1.30694 1.32727 1.32844 1.33372 1.34111 1.35342 1.36012 1.36586 1.37494 1.38624 1.39273 1.39953 1.41629 1.41866 1.42368 1.42978 1.43701 1.44680 1.45163 1.45359 1.46498 1.46783 1.46964 1.47223 1.48368 1.48835 1.49197 1.50025 1.52265 1.52690 1.53458 1.53775 1.54261 1.54790 1.55569 1.56003 1.57181 1.57401 1.58090 1.58503 1.59469 1.59688 1.60545 1.61004 1.61739 1.62263 1.63795 1.64385 1.64721 1.65364 1.65966 1.66806 1.67445 1.67913 1.68130 1.68275 1.68842 1.69613 1.70319 1.71368 1.71632 1.72427 1.72848 1.73757 1.74442 1.74620 1.75922 1.76441 1.77150 1.77534 1.78455 1.79714 1.80575 1.80990 1.82679 1.83122 1.83538 1.84121 1.85273 1.86148 1.86448 1.87155 1.87681 1.89078 1.89874 1.90097 1.91150 1.92755 1.93679 1.94627 1.94977 1.96749 1.97135 1.97945 1.99676 2.01444 2.02075 2.03238 2.04256 2.05584 2.06271 2.07068 2.07478 2.07968 2.09062 2.10699 2.11634 2.12251 2.13156 2.14112 2.15008 2.15857 2.16070 2.17094 2.17596 2.18467 2.19594 2.21421 2.21769 2.24458 2.25682 2.26160 2.26629 2.28529 2.30311 2.31653 2.32482 2.34392 2.35399 2.36729 2.38032 2.39433 2.39969 2.41297 2.42904 2.43721 2.44960 2.45947 2.47182 2.47606 2.48420 2.48762 2.49312 2.50263 2.51242 2.51897 2.52495 2.53698 2.54230 2.54445 2.54549 2.55074 2.55314 2.56558 2.56902 2.57711 2.58218 2.58571 2.60091 2.61875 2.62637 2.63045 2.63891 2.64229 2.65322 2.66597 2.67608 2.68222 2.68813 2.69830 2.71721 2.72318 2.72839 2.74289 2.75319 2.75581 2.76130 2.76429 2.77702 2.78846 2.80378 2.81405 2.82707 2.83502 2.83930 2.85183 2.86549 2.86816 2.87353 2.88878 2.89524 2.90039 2.90872 2.91393 2.92832 2.93180 2.95371 2.95857 2.96487 2.97671 2.99892 3.01687 3.02698 3.05799 3.07043 3.07427 3.08559 3.09127 3.10560 3.11493 3.12481 3.15192 3.15909 3.17681 3.19016 3.20434 3.22210 3.22581 3.24781 3.25821 3.27717 3.29394 3.34568 3.36970 3.37376 3.38415 3.47170 3.48326 3.53688 3.55945 3.59226 3.63130 3.65623 3.67618 3.69242 3.69433 3.73709 3.75369 3.75623 3.78802 3.79315 3.81305 3.81403 3.82511 3.83174 3.84049 3.84464 3.85647 3.85759 3.88425 3.89649 3.99198 4.03996 4.07242 4.13417 4.18321 4.21470 4.26589 4.27083 4.30666 4.31387 4.34162 4.39203 4.52669 4.56415 4.59238 5.08259 5.09589 5.11803 5.23630 5.30238 5.40500 5.66817 5.74824 5.89355 23.62885 23.69001 23.75480 23.80446 23.82225 23.87086 23.87758 23.88424 23.90577 23.93031 23.94383 23.97044 23.97452 23.97779 23.98885 23.99993 24.20924 24.26641 24.27525 49.93068 50.02886 50.03662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H 0.148796 -0.216227 -0.283672 0.563684 0.072991 -0.213507 -0.572695 -0.514733 -0.499323 -0.396481 0.541140 -0.443966 -0.757941 -0.558371 -0.020095 0.310254 0.424057 -0.284068 -0.632944 -0.222216 -0.033070 -0.425100 0.180965 0.156681 0.151913 0.139116 0.144467 0.145334 0.168582 0.143242 0.110838 0.199972 0.151723 0.149816 0.149004 0.137779 0.144834 0.143682 0.200372 0.203488 0.150317 0.178810 0.160115 0.185062 0.132255 0.138819 0.131861 0.114439 -0.00000 1.25414760e+00 1.39721085e+00 -5.48743965e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1877 3.5514 -0.1395 4.7742 -137.5600 -139.3034 -134.3777 -12.4022 9.8915 -2.5855 -0.4796 -2.2230 2.7026 -12.4022 9.8915 -2.5855 163.9802 17.2901 0.8807 22.8215 67.9198 -28.3308 -15.5419 1.7326 -5.3329 -9.0790 -12779.8696 -1849.3501 -949.0333 -250.2975 180.2205 -81.6434 9.9994 -9.7443 1.7056 -2520.1341 -2237.7903 -463.6852 25.2993 34.4823 -3.4476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6255456 3.184E-9 2.181E-6 -0.7264429,-0.211582,0.9380248,10.0207452,-6.3919097,-2.0613459 C01 [X(C19H26O3)] 1.327056 -1.3291889 -0.0165808 0.000001480 -0.000005058 -0.000005507 0.000001899 -0.000001219 -0.000001802 0.000001135 -0.000001290 0.000000029 -0.000004054 0.000005846 0.000005555 -0.000006049 0.000000269 -0.000001907 0.000003556 -0.000005301 -0.000002629 0.000000427 0.000000542 -0.000000517 0.000002143 -0.000002598 -0.000004287 -0.000001447 -0.000001013 0.000002541 0.000000418 0.000006706 0.000007215 0.000004119 0.000001811 -0.000000329 -0.000006381 0.000004241 0.000003412 -0.000002454 -0.000003039 -0.000000426 -0.000002235 0.000001997 0.000000292 0.000003745 -0.000004236 0.000003296 -0.000000378 -0.000003575 0.000000332 -0.000000550 -0.000003883 -0.000001344 -0.000004344 0.000004476 -0.000001610 -0.000001497 0.000003443 -0.000001208 0.000001246 0.000001190 0.000001823 0.000000598 0.000000655 -0.000001197 0.000000320 0.000000592 0.000000204 0.000001688 -0.000001381 0.000001998 0.000001101 0.000000552 -0.000000492 -0.000000002 0.000001093 -0.000001400 0.000000569 -0.000000942 0.000000690 -0.000000532 -0.000000547 -0.000001241 -0.000001294 0.000000201 0.000000637 0.000000205 0.000001287 0.000001068 0.000000117 0.000001168 -0.000000212 0.000000247 -0.000000276 -0.000000092 0.000000441 -0.000000292 -0.000000329 0.000001157 0.000000816 0.000000776 0.000000707 0.000001249 0.000000266 0.000000973 0.000001581 -0.000000434 0.000000049 -0.000000829 -0.000000304 0.000000941 -0.000000246 0.000000988 0.000001083 0.000000170 -0.000000529 0.000000106 0.000000992 -0.000001276 0.000000238 0.000000705 -0.000000541 0.000000008 -0.000001118 0.000000359 0.000001193 -0.000001101 -0.000000478 0.000001047 -0.000000465 0.000000725 -0.000001318 -0.000000593 0.000000747 -0.000000754 -0.000000821 -0.000000799 0.000000103 0.000000140 -0.000000526 0.000000269 -0.000000715 -0.000000930 -0.000000045 -0.000001184 -0.000000606 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5147,-.1449,.3641;.6222,1.3252,1.6473;-4.568,1.9823,-.3904;2.7771,.9837,-.6365;3.185,.2041,.5885;1.791,-.0014,.0186;3.3123,.5622,-1.9921;2.5538,2.478,-.5082;4.166,-.9213,.5624;.6186,.4828,.7778;5.4902,-.7838,.4263;-1.7459,.256,1.0184;6.1677,.5514,.2578;6.4144,-1.9735,.4371;-2.3189,1.5694,.4773;-2.7879,-.7961,.7086;-3.9057,-.2549,.1888;-3.7316,1.208,.0261;-2.5047,-2.2292,1.0028;-5.1796,-.9361,-.2276;-5.1196,-1.4002,-1.6624;-5.2748,-2.6601,-2.0606;3.1736,.7944,1.5024;1.6123,-.9111,-.5425;2.6188,.8601,-2.7841;4.2733,1.0494,-2.1851;3.4699,-.5155,-2.0555;1.8474,2.8306,-1.2669;2.1681,2.7543,.4723;3.501,3.0035,-.6688;3.7571,-1.922,.6865;-1.5488,.3099,2.0928;6.886,.7206,1.0685;5.4622,1.3822,.2493;6.7404,.5763,-.6765;5.8718,-2.9133,.5587;7.1444,-1.8918,1.2509;6.9894,-2.0265,-.4949;-1.7432,1.918,-.3831;-2.3369,2.3758,1.2109;-3.3458,-2.876,.7546;-1.632,-2.5563,.4294;-2.254,-2.3612,2.0614;-5.9915,-.2073,-.1232;-5.401,-1.7803,.4311;-4.9288,-.6205,-2.3966;-5.2219,-2.9352,-3.1079;-5.4679,-3.4614,-1.3529; Gaussian 16 GINC-HAMILTON26 APULGAR Optimization Bioallethrin CONF202 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5147,-.1449,.3641;.6222,1.3252,1.6473;-4.568,1.9823,-.3904;2.7771,.9837,-.6365;3.185,.2041,.5885;1.791,-.0014,.0186;3.3123,.5622,-1.9921;2.5538,2.478,-.5082;4.166,-.9213,.5624;.6186,.4828,.7778;5.4902,-.7838,.4263;-1.7459,.256,1.0184;6.1677,.5514,.2578;6.4144,-1.9735,.4371;-2.3189,1.5694,.4773;-2.7879,-.7961,.7086;-3.9057,-.2549,.1888;-3.7316,1.208,.0261;-2.5047,-2.2292,1.0028;-5.1796,-.9361,-.2276;-5.1196,-1.4002,-1.6624;-5.2748,-2.6601,-2.0606;3.1736,.7944,1.5024;1.6123,-.9111,-.5425;2.6188,.8601,-2.7841;4.2733,1.0494,-2.1851;3.4699,-.5155,-2.0555;1.8474,2.8306,-1.2669;2.1681,2.7543,.4723;3.501,3.0035,-.6688;3.7571,-1.922,.6865;-1.5488,.3099,2.0928;6.886,.7206,1.0685;5.4622,1.3822,.2493;6.7404,.5763,-.6765;5.8718,-2.9133,.5587;7.1444,-1.8918,1.2509;6.9894,-2.0265,-.4949;-1.7432,1.918,-.3831;-2.3369,2.3758,1.2109;-3.3458,-2.876,.7546;-1.632,-2.5563,.4294;-2.254,-2.3612,2.0614;-5.9915,-.2073,-.1232;-5.401,-1.7803,.4311;-4.9288,-.6205,-2.3966;-5.2219,-2.9352,-3.1079;-5.4679,-3.4614,-1.3529; Optimization Bioallethrin CONF202 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.36 1.4507 1.2107 1.2135 1.5082 1.5401 1.5171 1.5164 1.5199 1.4932 1.088 1.4783 1.0836 1.0941 1.0945 1.091 1.0949 1.0893 1.095 1.3383 1.0881 1.5067 1.5065 1.5318 1.5128 1.0937 1.0962 1.09 1.0962 1.0919 1.0963 1.0964 1.5264 1.0924 1.0904 1.3464 1.4901 1.4822 1.5034 1.0897 1.0942 1.0959 1.5092 1.096 1.0934 1.3304 1.0878 1.0841 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2662 119.1264 118.7166 115.3558 120.0037 113.661 123.5747 113.5127 119.6085 112.2549 115.4988 121.1119 114.9815 119.3709 117.3193 114.2096 110.3384 110.0997 112.168 107.9146 108.567 107.6183 110.7141 112.2257 109.4576 108.2765 107.5769 108.4524 125.0618 116.3751 118.5491 122.826 110.7007 126.4715 123.1834 121.6786 115.1376 113.2698 107.4595 107.6804 105.4477 111.8502 111.077 110.4116 112.6643 110.5066 108.1906 106.53 108.3115 112.0629 110.7902 110.7181 108.2075 108.2797 106.579 104.3354 110.7794 113.7407 109.3031 111.024 107.6149 111.7994 119.8361 128.3602 109.9756 128.9263 121.0856 126.0306 125.9132 108.056 112.2801 109.6142 110.4855 108.5935 108.9724 106.7217 111.6534 107.4591 110.7639 108.932 110.0848 107.8186 124.8239 115.3574 119.8179 121.5818 121.6245 116.7922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.4517 -179.0893 79.4096 -164.5373 -44.8057 4.0762 152.5352 -141.9317 6.5273 -141.8464 2.2099 0.0106 144.067 153.1793 -87.8101 32.0001 85.0852 -155.9042 -36.094 -59.1861 59.8245 179.6348 -153.4366 -32.3251 88.1384 -83.6717 37.4398 157.9033 58.7856 179.8971 -59.6393 134.8746 -10.2461 -5.2594 -150.3801 74.1877 -107.1985 147.3823 -34.0038 -73.7095 104.9044 130.1826 -49.3377 -160.276 20.2036 -14.1287 166.3509 -0.9826 178.777 -179.5689 0.1907 120.4977 -0.5907 -121.9021 -59.2763 179.6353 58.3238 0.3901 -120.5746 121.3967 -179.8321 59.2032 -58.8255 123.3203 5.8107 -115.554 6.0829 -111.4267 127.2086 -114.7668 127.7236 6.3589 -126.7697 53.9231 -5.6666 175.0261 115.687 -63.6203 175.0462 -4.8014 -66.432 113.7204 52.1313 -127.7163 2.6531 -178.6394 -178.1133 0.5942 178.6121 -60.6031 56.7326 -0.5676 120.2172 -122.447 -178.3546 1.4933 2.8195 -177.3326 -88.3032 152.3036 34.7673 90.2783 -29.1149 -146.6511 121.6319 -58.0479 -119.8499 60.4703 -1.8242 178.4961 179.9697 0.4231 -0.3638 -179.9105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00091 0.00101 0.00117 0.00173 0.00217 0.00254 0.00267 0.00287 0.00309 0.00470 0.00772 0.01277 0.01374 0.01536 0.01806 0.01911 0.01931 0.01951 0.02043 0.02225 0.02342 0.02763 0.02925 0.03119 0.03249 0.03558 0.03689 0.03900 0.04073 0.04441 0.04542 0.04546 0.04591 0.04718 0.04761 0.05052 0.05164 0.05418 0.05608 0.05614 0.05717 0.05808 0.05831 0.05971 0.06111 0.06505 0.06607 0.06890 0.08293 0.08877 0.09139 0.10450 0.11107 0.11961 0.12004 0.12057 0.12069 0.12168 0.12201 0.12401 0.12553 0.13084 0.13545 0.13870 0.14042 0.14110 0.14233 0.14407 0.14491 0.14513 0.14542 0.15103 0.15648 0.16048 0.16188 0.16921 0.17401 0.17865 0.18357 0.18405 0.18981 0.19764 0.20658 0.20721 0.21308 0.21827 0.22698 0.23068 0.23367 0.23806 0.25798 0.25870 0.27320 0.28234 0.29855 0.30035 0.30116 0.31650 0.31715 0.31825 0.31936 0.32009 0.32324 0.32368 0.32437 0.32706 0.32727 0.32860 0.32956 0.33020 0.33332 0.33393 0.33555 0.33595 0.33810 0.33898 0.34043 0.34109 0.34226 0.34309 0.34434 0.34495 0.34658 0.34756 0.34764 0.34918 0.35053 0.35176 0.35397 0.35706 0.38255 0.44646 0.54249 0.61368 0.62460 0.82170 0.83858 Angle between quadratic step and forces= 80.29 degrees. 1 2 3 0.00166567 0.00000213 0.00000000 0.00000124 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56998 2.74151 2.28785 2.29316 2.85016 2.91046 2.86689 2.86558 2.87227 2.82171 2.05600 2.79361 2.04776 2.06762 2.06839 2.06166 2.06909 2.05852 2.06922 2.52896 2.05621 2.84729 2.84686 2.89460 2.85876 2.06675 2.07157 2.05974 2.07151 2.06347 2.07175 2.07197 2.88456 2.06432 2.06049 2.54427 2.81590 2.80092 2.84099 2.05927 2.06766 2.07101 2.85195 2.07116 2.06613 2.51410 2.05555 2.04873 2.05292 2.02923 2.07915 2.07200 2.01334 2.09446 1.98376 2.15678 1.98117 2.08756 1.95922 2.01583 2.11380 2.00681 2.08342 2.04761 1.99333 1.92577 1.92160 1.95770 1.88346 1.89485 1.87829 1.93233 1.95871 1.91040 1.88978 1.87757 1.89285 2.18274 2.03113 2.06907 2.14372 1.93209 2.20734 2.14996 2.12369 2.00953 1.97693 1.87552 1.87938 1.84041 1.95215 1.93866 1.92705 1.96636 1.92870 1.88828 1.85930 1.89039 1.95587 1.93365 1.93239 1.88858 1.88984 1.86015 1.82100 1.93347 1.98515 1.90770 1.93773 1.87823 1.95127 2.09154 2.24031 1.91944 2.25019 2.11334 2.19965 2.19760 1.88593 1.95966 1.91313 1.92834 1.89531 1.90193 1.86265 1.94872 1.87551 1.93319 1.90122 1.92134 1.88179 2.17859 2.01337 2.09122 2.12200 2.12275 2.03841 0.00788 -3.12570 1.38596 -2.87172 -0.78201 0.07114 2.66224 -2.47718 0.11392 -2.47569 0.03857 0.00019 2.51444 2.67348 -1.53258 0.55851 1.48502 -2.72104 -0.62996 -1.03299 1.04413 3.13522 -2.67797 -0.56418 1.53831 -1.46035 0.65345 2.75593 1.02600 3.13980 -1.04090 2.35401 -0.17883 -0.09179 -2.62463 1.29482 -1.87097 2.57231 -0.59348 -1.28647 1.83093 2.27212 -0.86111 -2.79734 0.35262 -0.24659 2.90337 -0.01715 3.12025 -3.13407 0.00333 2.10308 -0.01031 -2.12759 -1.03457 3.13523 1.01794 0.00681 -2.10442 2.11877 -3.13866 1.03329 -1.02670 2.15234 0.10142 -2.01680 0.10617 -1.94476 2.22021 -2.00306 2.22920 0.11098 -2.21255 0.94114 -0.09890 3.05478 2.01912 -1.11038 3.05513 -0.08380 -1.15946 1.98479 0.90986 -2.22907 0.04630 -3.11785 -3.10866 0.01037 3.11737 -1.05772 0.99017 -0.00991 2.09819 -2.13710 -3.11287 0.02606 0.04921 -3.09504 -1.54118 2.65820 0.60680 1.57565 -0.50815 -2.55954 2.12288 -1.01313 -2.09178 1.05541 -0.03184 3.11534 3.14106 0.00738 -0.00635 -3.14003 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.5815801 0.1065505 0.1000274 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625545602771 -965.625545603 1 9.613745486651e+02 -5.773723856245e+03 2.083489190070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14928 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.08% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.36D+02 4.46D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.59D+01 1.83D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.35D-01 6.27D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.65D-03 3.42D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.89D-06 1.24D-04. 115 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.34D-09 3.72D-06. 25 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.49D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.54D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 863 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.797 5.870 228.249 -9.472 -4.411 186.292 371.437 14.235 344.139 -14.654 -6.921 289.884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83713.400S 2024-10-10T04:49:43.000 -19.17551 -19.11681 -19.11315 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19107 -10.18656 -10.18629 -10.18552 -10.18385 -10.18369 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11532 -1.04640 -1.02954 -0.89325 -0.87619 -0.81774 -0.80885 -0.76969 -0.75403 -0.74290 -0.71653 -0.70194 -0.69983 -0.68780 -0.67843 -0.63464 -0.58234 -0.57260 -0.56728 -0.56086 -0.53980 -0.52440 -0.50628 -0.49417 -0.48832 -0.47821 -0.47390 -0.46307 -0.46010 -0.45605 -0.44769 -0.44507 -0.43884 -0.43574 -0.43131 -0.42791 -0.41843 -0.41109 -0.40884 -0.40220 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37666 -0.37493 -0.36943 -0.36229 -0.36108 -0.35296 -0.34469 -0.31918 -0.30137 -0.29939 -0.28942 -0.27673 -0.26644 -0.25435 -0.24477 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2.17596 2.18467 2.19594 2.21421 2.21769 2.24458 2.25682 2.26160 2.26629 2.28529 2.30311 2.31653 2.32482 2.34392 2.35399 2.36729 2.38032 2.39433 2.39969 2.41297 2.42904 2.43721 2.44960 2.45947 2.47182 2.47606 2.48420 2.48762 2.49312 2.50263 2.51242 2.51897 2.52495 2.53698 2.54230 2.54445 2.54549 2.55074 2.55314 2.56558 2.56902 2.57711 2.58218 2.58571 2.60091 2.61875 2.62637 2.63045 2.63891 2.64229 2.65322 2.66597 2.67608 2.68222 2.68813 2.69830 2.71721 2.72318 2.72839 2.74289 2.75319 2.75581 2.76130 2.76429 2.77702 2.78846 2.80378 2.81405 2.82707 2.83502 2.83930 2.85183 2.86549 2.86816 2.87353 2.88878 2.89524 2.90039 2.90872 2.91393 2.92832 2.93180 2.95371 2.95857 2.96487 2.97671 2.99892 3.01687 3.02698 3.05799 3.07043 3.07427 3.08559 3.09127 3.10560 3.11493 3.12481 3.15192 3.15909 3.17681 3.19016 3.20434 3.22210 3.22581 3.24781 3.25821 3.27717 3.29394 3.34568 3.36970 3.37376 3.38415 3.47170 3.48326 3.53688 3.55945 3.59226 3.63130 3.65623 3.67618 3.69242 3.69433 3.73709 3.75369 3.75623 3.78802 3.79315 3.81305 3.81403 3.82511 3.83174 3.84049 3.84464 3.85647 3.85759 3.88425 3.89649 3.99198 4.03996 4.07242 4.13417 4.18321 4.21470 4.26589 4.27083 4.30666 4.31387 4.34162 4.39203 4.52669 4.56415 4.59238 5.08259 5.09589 5.11803 5.23630 5.30238 5.40500 5.66817 5.74824 5.89355 23.62885 23.69001 23.75480 23.80446 23.82225 23.87086 23.87758 23.88424 23.90577 23.93031 23.94383 23.97044 23.97452 23.97779 23.98885 23.99993 24.20924 24.26641 24.27525 49.93068 50.02886 50.03662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H 0.148796 -0.216227 -0.283672 0.563683 0.072991 -0.213507 -0.572695 -0.514733 -0.499322 -0.396481 0.541140 -0.443966 -0.757941 -0.558371 -0.020095 0.310254 0.424057 -0.284068 -0.632944 -0.222216 -0.033070 -0.425100 0.180965 0.156681 0.151913 0.139116 0.144467 0.145334 0.168582 0.143242 0.110838 0.199972 0.151723 0.149816 0.149004 0.137779 0.144834 0.143682 0.200372 0.203488 0.150317 0.178810 0.160115 0.185062 0.132255 0.138819 0.131861 0.114439 -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 O O O C C C C C C C C C C C C C C C C C C C 0.148796 -0.216227 -0.283672 0.563683 0.253956 -0.056826 -0.137199 -0.057575 -0.388485 -0.396481 0.541140 -0.243994 -0.307397 -0.132076 0.383765 0.310254 0.424057 -0.284068 -0.143702 0.095100 0.105749 -0.178800 -0.00000 1.25414781e+00 1.39721062e+00 -5.48753398e-02 3.01796904e+02 5.87025721e+00 2.28248627e+02 -9.47200043e+00 -4.41110394e+00 1.86292469e+02 -4.4398 -1.7524 -0.2732 -0.0007 -0.0005 0.0006 12.2556 16.7707 21.5632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2106 16.7507 21.5479 31.3759 36.0344 60.1533 78.9619 87.4998 95.7413 99.8255 115.5457 130.0678 153.8639 158.1328 166.9877 173.2873 188.2141 201.9372 220.3523 235.9302 260.8648 273.4302 288.7077 313.1643 339.0385 346.1182 361.1235 367.5563 401.2332 423.6602 431.9344 457.2500 464.1093 490.3908 529.6965 553.1636 575.0422 610.2369 623.0371 633.8744 699.9290 704.0246 732.5487 751.7916 784.9240 823.4245 833.5060 858.2268 872.3931 906.2388 929.0343 942.6175 945.2069 958.2392 965.0512 977.0269 979.9807 991.8038 1008.6550 1015.4170 1018.2218 1036.8195 1040.1112 1046.4960 1059.0621 1061.2310 1094.6386 1095.7334 1102.2046 1109.5096 1140.5152 1146.7437 1164.2163 1171.5626 1185.2268 1206.6798 1217.8414 1245.8918 1249.4789 1271.8370 1309.4175 1312.0655 1321.1566 1330.7634 1353.3836 1359.2560 1369.2098 1381.9074 1411.6917 1415.2190 1416.1760 1420.1957 1429.8239 1449.5313 1452.0785 1457.2232 1473.0576 1473.5819 1475.7007 1483.5603 1486.0042 1490.4637 1491.4376 1494.7885 1496.4047 1512.2053 1513.5816 1697.4190 1701.9326 1719.7730 1765.1328 1773.3816 3002.9801 3009.8499 3016.1217 3019.8075 3022.2935 3022.7484 3045.8928 3049.5302 3051.6214 3066.8303 3068.3753 3070.2753 3071.3249 3077.3437 3095.7220 3107.3439 3107.9695 3116.5490 3118.8353 3119.1068 3119.9976 3124.1923 3128.3373 3137.5016 3162.5302 3207.2442 3.6142 3.9291 4.1890 4.3047 3.1302 4.4697 3.4801 3.9403 3.0476 2.7652 1.1375 2.9653 1.0763 2.5429 3.2649 2.8409 1.4361 1.2039 1.8913 1.6163 2.8760 2.3937 3.1769 2.9184 3.7398 3.2347 3.2104 3.2824 2.4716 2.2473 2.4658 2.3904 3.6747 2.7067 2.5808 3.0917 3.6474 2.3481 3.2174 4.3577 3.2401 4.4898 3.9503 3.2874 3.2644 3.1887 2.8137 2.3740 2.3990 2.3929 2.0973 1.4836 2.1322 2.1381 1.3999 1.6450 1.7582 1.6189 1.2550 1.9677 1.8013 1.3508 2.2631 2.0288 1.9920 2.1821 1.8676 1.9230 1.6903 1.5369 1.8530 2.1177 1.8676 2.2945 1.5037 1.9514 2.4415 1.8697 1.5852 1.6049 1.6542 1.8932 1.5850 1.4017 1.4909 2.3688 1.3344 1.4697 1.3806 1.4309 1.3211 1.2345 1.2390 1.1690 1.1775 2.0986 1.0922 1.0462 1.0570 1.0486 1.0444 1.0771 1.0489 1.0896 1.0448 1.0467 1.1416 4.5785 8.0275 6.7548 11.6601 12.4457 1.0382 1.0401 1.0390 1.0419 1.0372 1.0598 1.0994 1.0988 1.0842 1.1011 1.0628 1.0992 1.0969 1.1012 1.0996 1.0999 1.0870 1.1021 1.0940 1.0906 1.0594 1.0991 1.0971 1.0921 1.0885 1.1147 0.0003 0.0006 0.0011 0.0025 0.0024 0.0095 0.0128 0.0178 0.0165 0.0162 0.0089 0.0296 0.0150 0.0375 0.0536 0.0503 0.0300 0.0289 0.0541 0.0530 0.1153 0.1054 0.1560 0.1686 0.2533 0.2283 0.2467 0.2613 0.2344 0.2376 0.2710 0.2945 0.4663 0.3835 0.4266 0.5574 0.7106 0.5152 0.7358 1.0316 0.9352 1.3112 1.2490 1.0947 1.1850 1.2738 1.1517 1.0302 1.0757 1.1579 1.0665 0.7767 1.1223 1.1567 0.7682 0.9252 0.9948 0.9383 0.7523 1.1954 1.1003 0.8555 1.4425 1.3091 1.3164 1.4479 1.3185 1.3603 1.2098 1.1147 1.4202 1.6408 1.4914 1.8556 1.2446 1.6741 2.1335 1.7099 1.4582 1.5296 1.6710 1.9202 1.6300 1.4625 1.6090 2.5786 1.4739 1.6536 1.6210 1.6885 1.5611 1.4670 1.4924 1.4472 1.4629 2.6257 1.3963 1.3385 1.3562 1.3598 1.3588 1.4098 1.3747 1.4345 1.3784 1.4102 1.5409 7.7723 13.6998 11.7707 21.4045 23.0607 5.5159 5.5514 5.5688 5.5978 5.5819 5.7055 6.0096 6.0205 5.9490 6.1020 5.8956 6.1051 6.0963 6.1442 6.2089 6.2575 6.1863 6.3067 6.2697 6.2517 6.0759 6.3208 6.3257 6.3340 6.4145 6.7557 0.0275 0.5062 0.8018 0.8362 0.5459 2.0870 0.1278 1.3087 0.9591 1.2852 0.5752 0.2671 0.3804 0.2720 2.7133 0.4724 0.3662 0.9510 1.4373 0.7540 1.0371 1.6852 5.3096 0.6048 9.5985 5.1546 1.7721 3.7638 0.5737 9.9146 1.3551 1.3739 1.1834 4.9084 2.6836 0.3727 0.1980 14.6166 2.3044 1.6202 1.7695 4.7740 12.3099 38.9116 3.3098 8.1785 5.2843 20.9922 11.8629 5.1622 3.5639 37.2185 22.1364 40.6259 0.7333 1.7294 15.3409 7.6220 4.5486 68.4165 9.7543 40.0431 3.5578 55.8750 2.3945 4.5466 37.0573 5.1164 2.4908 4.5000 194.8468 4.1496 8.8804 548.7249 60.6454 14.0552 4.8304 60.3052 38.4883 7.9374 18.6007 60.2503 12.5238 1.4798 37.8445 17.6059 37.6134 10.3961 12.8285 19.0741 14.2767 2.5129 7.7908 5.5781 1.9065 125.9129 8.7448 1.6639 5.6852 5.4227 2.0431 19.3406 2.8328 10.6942 15.1713 17.3475 3.6022 32.6757 70.4660 7.5187 211.0515 333.8298 28.3363 52.5773 20.2286 11.9248 46.9951 13.9039 5.4021 37.2897 10.9413 21.2075 2.4039 10.3718 3.1185 37.7090 19.8561 16.0910 1.1024 3.3562 6.9145 38.1744 9.2898 19.0959 4.7990 4.6938 4.1261 15.0471 -0.01 -0.06 0.04 0.00 -0.00 -0.02 -0.02 -0.03 0.02 0.03 -0.07 -0.03 -0.01 0.01 -0.00 -0.01 -0.05 0.03 0.04 -0.13 -0.01 0.07 -0.07 -0.11 -0.05 0.05 0.05 -0.01 -0.04 0.01 -0.04 0.08 0.03 -0.01 -0.04 0.03 0.00 0.08 -0.05 -0.08 0.11 0.08 -0.02 -0.04 0.01 -0.00 -0.03 0.03 -0.01 -0.03 0.03 -0.02 -0.03 0.02 0.00 -0.03 0.05 0.00 -0.01 0.04 0.08 0.16 -0.04 0.07 0.19 -0.18 -0.01 0.06 -0.04 -0.03 -0.08 0.09 0.06 -0.20 -0.01 0.05 -0.11 -0.05 0.00 -0.12 0.05 0.09 -0.14 -0.12 0.07 -0.03 -0.13 0.09 -0.06 -0.16 -0.08 0.04 0.10 -0.00 -0.03 0.03 -0.01 0.14 -0.07 0.03 0.06 -0.08 0.01 0.05 -0.05 -0.12 0.10 0.13 -0.09 0.17 0.06 -0.08 0.08 0.08 -0.02 -0.07 0.00 -0.04 -0.03 -0.01 0.01 -0.03 0.06 0.01 -0.04 0.04 -0.00 -0.03 0.04 0.01 -0.03 0.18 -0.05 -0.10 -0.04 0.14 0.27 0.04 0.13 0.32 -0.23 0.01 0.09 -0.26 -0.02 0.04 -0.08 -0.00 0.07 -0.09 0.11 -0.09 0.07 -0.07 0.04 -0.02 -0.01 0.01 -0.02 -0.02 0.06 -0.07 -0.10 0.06 -0.01 -0.11 0.05 0.00 0.03 -0.02 -0.01 -0.01 0.06 -0.09 0.02 -0.05 0.06 -0.01 0.02 -0.06 -0.03 -0.06 0.12 0.05 -0.07 0.07 0.05 -0.01 -0.07 -0.04 -0.02 -0.00 0.00 -0.06 0.05 0.06 -0.06 0.02 -0.11 -0.01 0.00 0.00 -0.10 0.13 0.13 0.06 0.07 0.09 0.07 -0.05 0.01 -0.01 -0.00 -0.01 0.07 -0.10 -0.14 0.10 -0.04 -0.13 0.03 0.03 -0.07 0.05 -0.03 -0.15 0.08 -0.02 -0.09 0.04 -0.00 -0.13 0.03 0.04 0.07 -0.01 -0.05 -0.04 0.05 -0.07 0.00 -0.09 0.17 -0.06 -0.04 0.10 -0.08 -0.05 0.15 0.09 -0.06 0.02 0.09 -0.11 0.11 0.01 -0.06 0.09 0.11 -0.04 -0.12 0.03 0.01 -0.11 -0.13 -0.04 0.06 -0.10 0.01 -0.04 -0.17 0.01 -0.02 0.03 -0.14 0.30 -0.12 -0.19 0.07 0.26 0.16 0.12 0.19 0.19 -0.09 -0.04 -0.02 -0.11 0.01 0.04 0.07 -0.00 0.05 0.05 0.00 -0.11 -0.16 0.01 0.03 0.04 0.01 0.01 0.03 0.02 0.04 0.04 0.05 0.04 0.02 -0.01 0.03 0.05 0.04 -0.01 0.01 0.00 0.05 0.05 0.05 -0.05 -0.07 0.01 0.05 0.06 0.02 -0.09 -0.14 0.08 -0.08 -0.09 0.03 0.01 -0.01 -0.01 0.02 0.10 -0.02 -0.04 0.02 0.00 -0.06 -0.06 -0.04 0.06 0.21 -0.05 -0.09 0.00 -0.06 0.04 -0.05 -0.14 0.04 -0.16 -0.02 0.01 0.03 0.03 0.05 0.04 0.06 0.05 0.04 0.05 0.03 0.00 0.05 0.04 0.01 -0.01 0.05 0.07 -0.03 0.03 0.06 -0.02 0.02 0.04 0.05 0.01 0.05 0.00 0.11 0.05 -0.04 -0.10 -0.19 -0.01 -0.06 -0.10 0.09 -0.12 -0.17 0.10 -0.06 -0.04 0.03 -0.09 -0.13 0.14 -0.12 -0.11 -0.00 0.01 0.01 0.10 0.03 -0.03 -0.06 0.02 0.23 -0.06 0.04 0.26 -0.02 0.14 0.22 -0.00 -0.14 0.08 -0.10 -0.17 -0.06 0.01 0.13 0.01 -0.15 0.14 -0.20 -0.22 -0.04 -0.22 0.01 0.04 -0.00 0.02 0.10 -0.08 0.05 0.05 0.19 0.00 -0.01 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin CONF202 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0467,-.3758;.6924,-1.4745,-1.4523;-4.5549,-2.2223,.3994;2.7065,-.792,.883;3.1361,-.1133,-.3935;1.7059,.0677,.0882;3.1489,-.2114,2.213;2.5675,-2.302,.8942;4.0551,1.0629,-.4346;.6007,-.5533,-.6722;5.3759,1.0141,-.2245;-1.7569,-.4845,-1.0429;6.1118,-.2581,.1073;6.2368,2.2474,-.3113;-2.2885,-1.7694,-.4005;-2.8663,.5323,-.8879;-3.98,-.0181,-.3689;-3.7393,-1.4461,-.0532;-2.6426,1.9437,-1.3101;-5.307,.6274,-.0816;-5.3449,1.2312,1.3011;-5.5851,2.513,1.5641;3.2022,-.7892,-1.2435;1.4519,1.016,.5469;2.4318,-.4697,2.998;4.1225,-.6227,2.4977;3.2472,.8745,2.1759;1.8421,-2.6185,1.6508;2.2475,-2.6934,-.0707;3.531,-2.7551,1.1498;3.6021,2.0221,-.6766;-1.5023,-.6313,-2.0964;6.8786,-.4645,-.6485;5.4506,-1.1226,.1661;6.6362,-.1598,1.0648;5.6535,3.1388,-.5508;7.011,2.1283,-1.0784;6.7597,2.4229,.6363;-1.7405,-1.9999,.516;-2.2271,-2.6429,-1.0502;-3.5277,2.5631,-1.1667;-1.8186,2.3736,-.7327;-2.3449,1.9862,-2.364;-6.0739,-.1527,-.1501;-5.5375,1.3898,-.8306;-5.1521,.5385,2.1173;-5.6004,2.891,2.58;-5.7826,3.2297,.7719; 0.5815801 0.1065505 0.1000274 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625545602784 -965.625545603 1 9.613745463788e+02 -5.773723854680e+03 2.083489190791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT592.400S 2024-10-10T04:51:38.000 -19.17551 -19.11681 -19.11315 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19107 -10.18656 -10.18629 -10.18552 -10.18385 -10.18369 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11532 -1.04640 -1.02954 -0.89325 -0.87619 -0.81774 -0.80885 -0.76969 -0.75403 -0.74290 -0.71653 -0.70194 -0.69983 -0.68780 -0.67843 -0.63464 -0.58234 -0.57260 -0.56728 -0.56086 -0.53980 -0.52440 -0.50628 -0.49417 -0.48832 -0.47821 -0.47390 -0.46307 -0.46010 -0.45605 -0.44769 -0.44507 -0.43884 -0.43574 -0.43131 -0.42791 -0.41843 -0.41109 -0.40884 -0.40220 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37666 -0.37493 -0.36943 -0.36229 -0.36108 -0.35296 -0.34469 -0.31918 -0.30137 -0.29939 -0.28942 -0.27673 -0.26644 -0.25435 -0.24477 -0.05990 -0.01451 -0.00856 -0.00723 -0.00260 0.00171 0.00971 0.01440 0.01538 0.02092 0.02463 0.03016 0.03379 0.03532 0.03680 0.04216 0.04391 0.04822 0.05019 0.05102 0.05643 0.05931 0.06177 0.06560 0.07050 0.07244 0.07473 0.07826 0.07979 0.08335 0.08744 0.09012 0.09086 0.09286 0.09901 0.10169 0.10497 0.10847 0.11201 0.11418 0.11761 0.12043 0.12492 0.12634 0.12976 0.13182 0.13647 0.13912 0.14029 0.14314 0.14998 0.15245 0.15505 0.15596 0.15959 0.16241 0.16357 0.16899 0.17225 0.17349 0.17829 0.18049 0.18247 0.18445 0.18607 0.18826 0.19145 0.19327 0.19518 0.19727 0.19910 0.20044 0.20293 0.20723 0.20865 0.21146 0.21288 0.21677 0.21844 0.22205 0.22306 0.22586 0.22705 0.23374 0.23569 0.23656 0.24113 0.24413 0.24546 0.25147 0.25286 0.25391 0.25902 0.26226 0.26883 0.26905 0.27114 0.27314 0.27905 0.27976 0.28197 0.28488 0.28702 0.29151 0.29719 0.30228 0.30385 0.30632 0.31466 0.31829 0.31999 0.32073 0.32274 0.32675 0.33130 0.33401 0.33833 0.34294 0.34785 0.34874 0.35057 0.36248 0.36520 0.37010 0.37494 0.37804 0.38037 0.38546 0.39294 0.39834 0.40611 0.40966 0.41170 0.41785 0.42585 0.42789 0.43069 0.44020 0.44500 0.44739 0.46017 0.46477 0.47239 0.48191 0.48877 0.49736 0.50448 0.50865 0.51701 0.51975 0.52492 0.52858 0.53056 0.53392 0.54161 0.55317 0.55702 0.55987 0.56604 0.57019 0.57817 0.58565 0.59192 0.59470 0.60328 0.61082 0.61236 0.61452 0.62155 0.62343 0.63223 0.63666 0.64051 0.64326 0.64556 0.64902 0.65355 0.65846 0.66170 0.66631 0.66896 0.66921 0.67627 0.67805 0.67876 0.68137 0.68757 0.69017 0.69213 0.69631 0.70141 0.70355 0.70909 0.71164 0.71555 0.71914 0.72146 0.72435 0.73046 0.73773 0.74650 0.74742 0.75413 0.76197 0.76280 0.76663 0.77368 0.77608 0.78109 0.78268 0.79735 0.80250 0.81406 0.82339 0.82820 0.83012 0.83175 0.84443 0.85571 0.86359 0.87366 0.89446 0.89759 0.90022 0.91039 0.92095 0.92399 0.93982 0.94790 0.96338 0.97716 0.98847 0.99463 1.00440 1.01072 1.01450 1.02805 1.04835 1.04972 1.06867 1.08216 1.08808 1.09208 1.10163 1.11098 1.12424 1.12997 1.13892 1.15819 1.16254 1.19030 1.20603 1.20778 1.21730 1.22744 1.24431 1.26014 1.27629 1.28048 1.28847 1.30694 1.32727 1.32844 1.33372 1.34111 1.35342 1.36012 1.36586 1.37494 1.38624 1.39273 1.39953 1.41629 1.41866 1.42368 1.42978 1.43701 1.44680 1.45163 1.45359 1.46498 1.46783 1.46964 1.47223 1.48368 1.48835 1.49197 1.50025 1.52265 1.52690 1.53458 1.53775 1.54261 1.54790 1.55569 1.56003 1.57181 1.57401 1.58090 1.58503 1.59469 1.59688 1.60545 1.61004 1.61739 1.62263 1.63795 1.64385 1.64721 1.65364 1.65966 1.66806 1.67445 1.67913 1.68130 1.68275 1.68842 1.69613 1.70319 1.71368 1.71632 1.72427 1.72848 1.73757 1.74442 1.74620 1.75922 1.76441 1.77150 1.77534 1.78455 1.79714 1.80575 1.80990 1.82679 1.83122 1.83538 1.84121 1.85273 1.86148 1.86448 1.87155 1.87681 1.89078 1.89874 1.90097 1.91150 1.92755 1.93679 1.94627 1.94977 1.96749 1.97135 1.97945 1.99676 2.01444 2.02075 2.03238 2.04256 2.05584 2.06271 2.07068 2.07478 2.07968 2.09062 2.10699 2.11634 2.12251 2.13156 2.14112 2.15008 2.15857 2.16070 2.17094 2.17596 2.18467 2.19594 2.21421 2.21769 2.24458 2.25682 2.26160 2.26629 2.28529 2.30311 2.31653 2.32482 2.34392 2.35399 2.36729 2.38032 2.39433 2.39969 2.41297 2.42904 2.43721 2.44960 2.45947 2.47182 2.47606 2.48420 2.48762 2.49312 2.50263 2.51242 2.51897 2.52495 2.53698 2.54230 2.54445 2.54549 2.55074 2.55314 2.56558 2.56902 2.57711 2.58218 2.58571 2.60091 2.61875 2.62637 2.63045 2.63891 2.64229 2.65322 2.66597 2.67608 2.68222 2.68813 2.69830 2.71721 2.72318 2.72839 2.74289 2.75319 2.75581 2.76130 2.76429 2.77702 2.78846 2.80378 2.81405 2.82707 2.83502 2.83930 2.85183 2.86549 2.86816 2.87353 2.88878 2.89524 2.90039 2.90872 2.91393 2.92832 2.93180 2.95371 2.95857 2.96487 2.97671 2.99892 3.01687 3.02698 3.05799 3.07043 3.07427 3.08559 3.09127 3.10560 3.11493 3.12481 3.15192 3.15909 3.17681 3.19016 3.20434 3.22210 3.22581 3.24781 3.25821 3.27717 3.29394 3.34568 3.36970 3.37376 3.38415 3.47170 3.48326 3.53688 3.55945 3.59226 3.63130 3.65623 3.67618 3.69242 3.69433 3.73709 3.75369 3.75623 3.78802 3.79315 3.81305 3.81403 3.82511 3.83174 3.84049 3.84464 3.85647 3.85759 3.88425 3.89649 3.99198 4.03996 4.07242 4.13417 4.18321 4.21470 4.26589 4.27083 4.30666 4.31387 4.34162 4.39203 4.52669 4.56415 4.59238 5.08259 5.09589 5.11803 5.23630 5.30238 5.40500 5.66817 5.74824 5.89355 23.62885 23.69001 23.75480 23.80446 23.82225 23.87086 23.87758 23.88424 23.90577 23.93031 23.94383 23.97044 23.97452 23.97779 23.98885 23.99993 24.20924 24.26641 24.27525 49.93068 50.02886 50.03662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H 0.148797 -0.216227 -0.283672 0.563684 0.072991 -0.213507 -0.572695 -0.514733 -0.499323 -0.396481 0.541140 -0.443966 -0.757941 -0.558371 -0.020095 0.310254 0.424057 -0.284069 -0.632944 -0.222216 -0.033070 -0.425100 0.180965 0.156681 0.151913 0.139116 0.144467 0.145334 0.168582 0.143242 0.110838 0.199972 0.151723 0.149816 0.149004 0.137779 0.144834 0.143682 0.200372 0.203488 0.150317 0.178810 0.160115 0.185062 0.132255 0.138819 0.131861 0.114439 -0.00000 3.1877 3.5514 -0.1395 4.7742 -137.5600 -139.3034 -134.3777 -12.4021 9.8915 -2.5855 -0.4796 -2.2230 2.7026 -12.4021 9.8915 -2.5855 163.9802 17.2901 0.8807 22.8215 67.9198 -28.3308 -15.5420 1.7326 -5.3329 -9.0790 -12779.8688 -1849.3501 -949.0333 -250.2975 180.2203 -81.6434 9.9994 -9.7443 1.7056 -2520.1338 -2237.7903 -463.6852 25.2993 34.4823 -3.4476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin CONF202 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6255456 RMSD=6.041e-09 Dipole=1.3270559,-1.329189,-0.0165817 Quadrupole=-0.7264376,-0.2115815,0.9380191,10.0207437,-6.3919067,-2.0613466 PG=C01 [X(C19H26O3)] 0 -0.5147002141 -0.1448859332 0.3641449944 0 0.622225235 1.3252107975 1.6473368939 0 -4.5679889341 1.9823217747 -0.3904155705 0 2.7771339019 0.9836678195 -0.6365207331 0 3.1849825279 0.2040940954 0.5885133498 0 1.7910094161 -0.0014458337 0.0185871254 0 3.3123402969 0.562189599 -1.9920601053 0 2.553822846 2.4780383698 -0.5082365501 0 4.1660015769 -0.9213035581 0.5624031286 0 0.6186219419 0.4827997962 0.7778115079 0 5.4902123901 -0.7838431131 0.4262713506 0 -1.7459289741 0.2559601024 1.0184113429 0 6.167704798 0.5513845841 0.2578231865 0 6.4143626253 -1.973531776 0.4371039446 0 -2.3189102165 1.5693986612 0.4772602777 0 -2.7878777147 -0.7961376104 0.7086333719 0 -3.9057451837 -0.2549267498 0.1888473139 0 -3.7316466319 1.2079659472 0.0260648948 0 -2.5046621374 -2.2292135824 1.0027669003 0 -5.1796006676 -0.9361285871 -0.2276079019 0 -5.1195960067 -1.4001574313 -1.6624320667 0 -5.2748316401 -2.6600626002 -2.0605747048 0 3.1736023128 0.7944083298 1.5023615278 0 1.612259583 -0.9111170398 -0.5424803525 0 2.6188052628 0.8601295079 -2.7841309371 0 4.2732773573 1.0493865836 -2.1851146014 0 3.4698599942 -0.5154965631 -2.0554971374 0 1.8474256047 2.8305901691 -1.266885162 0 2.168123513 2.754342138 0.4723331874 0 3.5009930326 3.0034854484 -0.6687541517 0 3.7571026301 -1.9219814347 0.6865309209 0 -1.5488046272 0.3099206507 2.0928208115 0 6.8859599671 0.7206416939 1.0684901068 0 5.4622316805 1.3822041053 0.2492862086 0 6.7404104381 0.5762542764 -0.6765386914 0 5.8717700288 -2.9132945121 0.5586673257 0 7.1444353316 -1.8917618815 1.2508786335 0 6.9893964715 -2.0265107697 -0.4949394546 0 -1.7431509511 1.918049176 -0.3831243243 0 -2.3368766303 2.3757921039 1.2109488502 0 -3.3458453651 -2.8759842683 0.7545987873 0 -1.6320405677 -2.5563434701 0.4294414657 0 -2.2539506726 -2.3611851069 2.0614397934 0 -5.9915264488 -0.2073472408 -0.1232293941 0 -5.4009847776 -1.7802639643 0.4310588321 0 -4.9287652841 -0.620528775 -2.3965752445 0 -5.2218651251 -2.9351802356 -3.1078902047 0 -5.4679073279 -3.4614005096 -1.3529347635 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5147,-.1449,.3641;.6222,1.3252,1.6473;-4.568,1.9823,-.3904;2.7771,.9837,-.6365;3.185,.2041,.5885;1.791,-.0014,.0186;3.3123,.5622,-1.9921;2.5538,2.478,-.5082;4.166,-.9213,.5624;.6186,.4828,.7778;5.4902,-.7838,.4263;-1.7459,.256,1.0184;6.1677,.5514,.2578;6.4144,-1.9735,.4371;-2.3189,1.5694,.4773;-2.7879,-.7961,.7086;-3.9057,-.2549,.1888;-3.7316,1.208,.0261;-2.5047,-2.2292,1.0028;-5.1796,-.9361,-.2276;-5.1196,-1.4002,-1.6624;-5.2748,-2.6601,-2.0606;3.1736,.7944,1.5024;1.6123,-.9111,-.5425;2.6188,.8601,-2.7841;4.2733,1.0494,-2.1851;3.4699,-.5155,-2.0555;1.8474,2.8306,-1.2669;2.1681,2.7543,.4723;3.501,3.0035,-.6688;3.7571,-1.922,.6865;-1.5488,.3099,2.0928;6.886,.7206,1.0685;5.4622,1.3822,.2493;6.7404,.5763,-.6765;5.8718,-2.9133,.5587;7.1444,-1.8918,1.2509;6.9894,-2.0265,-.4949;-1.7432,1.918,-.3831;-2.3369,2.3758,1.2109;-3.3458,-2.876,.7546;-1.632,-2.5563,.4294;-2.254,-2.3612,2.0614;-5.9915,-.2073,-.1232;-5.401,-1.7803,.4311;-4.9288,-.6205,-2.3966;-5.2219,-2.9352,-3.1079;-5.4679,-3.4614,-1.3529; 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 Bioallethrin CONF202 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0.000000 6.203378 8.306804 5.600929 9.394285 9.595706 8.157465 9.679386 10.016916 10.145581 7.559275 11.419951 5.770197 12.413076 12.108110 6.210856 4.305374 3.885732 5.169064 3.981010 2.779655 2.113252 1.086359 10.046906 7.568986 9.280025 10.767098 9.436929 9.649386 10.013792 11.077185 9.572358 6.438592 13.265399 12.062154 12.876459 11.512729 12.973619 12.568989 6.614592 7.102793 3.047549 4.325490 4.816424 3.517842 2.452210 3.074152 1.848598 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0467,-.3758;.6924,-1.4745,-1.4523;-4.5549,-2.2223,.3994;2.7065,-.792,.883;3.1361,-.1133,-.3935;1.7059,.0677,.0882;3.1489,-.2114,2.213;2.5675,-2.302,.8942;4.0551,1.0629,-.4346;.6007,-.5533,-.6722;5.3759,1.0141,-.2245;-1.7569,-.4845,-1.0429;6.1118,-.2581,.1073;6.2368,2.2474,-.3113;-2.2885,-1.7694,-.4005;-2.8663,.5323,-.8879;-3.98,-.0181,-.3689;-3.7393,-1.4461,-.0532;-2.6426,1.9437,-1.3101;-5.307,.6274,-.0816;-5.3449,1.2312,1.3011;-5.5851,2.513,1.5641;3.2022,-.7892,-1.2435;1.4519,1.016,.5469;2.4318,-.4697,2.998;4.1225,-.6227,2.4977;3.2472,.8745,2.1759;1.8421,-2.6185,1.6508;2.2475,-2.6934,-.0707;3.531,-2.7551,1.1498;3.6021,2.0221,-.6766;-1.5023,-.6313,-2.0964;6.8786,-.4645,-.6485;5.4506,-1.1226,.1661;6.6362,-.1598,1.0648;5.6535,3.1388,-.5508;7.011,2.1283,-1.0784;6.7597,2.4229,.6363;-1.7405,-1.9999,.516;-2.2271,-2.6429,-1.0502;-3.5277,2.5631,-1.1667;-1.8186,2.3736,-.7327;-2.3449,1.9862,-2.364;-6.0739,-.1527,-.1501;-5.5375,1.3898,-.8306;-5.1521,.5385,2.1173;-5.6004,2.891,2.58;-5.7826,3.2297,.7719; 0.5815801 0.1065505 0.1000274 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= 640 RedAO= T EigKep= 1.54D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625545602785 -965.625545603 1 9.613745463788e+02 -5.773723854680e+03 2.083489190791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8287 323.83 0.0004 0.000 80 83 0.13486 81 83 0.67621 -965.484844162 2 Singlet-A 4.6617 265.96 0.0000 0.000 82 83 0.70042 3 Singlet-A 4.9453 250.71 0.0174 0.000 79 83 -0.37777 80 83 0.57472 81 83 -0.14320 4 Singlet-A 5.4205 228.73 0.1927 0.000 76 83 -0.10546 78 83 0.31115 79 83 0.52269 80 83 0.30664 5 Singlet-A 5.5486 223.45 0.0278 0.000 82 84 0.67273 82 85 0.11704 6 Singlet-A 5.7117 217.07 0.0474 0.000 76 84 -0.19618 78 83 -0.17750 78 84 0.42780 78 87 -0.10007 79 83 0.12488 79 84 0.23820 80 84 0.29972 81 84 0.10732 7 Singlet-A 5.7268 216.50 0.1105 0.000 78 83 0.58263 78 84 0.13397 79 83 -0.20113 80 83 -0.15098 80 84 0.11604 8 Singlet-A 5.7651 215.06 0.0425 0.000 82 84 -0.11714 82 85 0.57909 82 86 0.11187 82 87 0.10371 82 88 0.33032 9 Singlet-A 5.9454 208.54 0.0211 0.000 80 86 0.10432 81 84 -0.12535 81 85 -0.18485 81 86 0.60338 82 86 0.14256 10 Singlet-A 5.9707 207.65 0.0224 0.000 81 84 0.66474 81 88 -0.10030 PT33768.200S 2024-10-10T07:12:22.000 -19.17551 -19.11681 -19.11315 -10.30864 -10.26030 -10.25065 -10.21184 -10.20683 -10.19480 -10.19271 -10.19107 -10.18656 -10.18629 -10.18552 -10.18385 -10.18369 -10.17102 -10.17100 -10.17021 -10.16953 -10.16864 -10.16469 -1.11532 -1.04640 -1.02954 -0.89325 -0.87619 -0.81774 -0.80885 -0.76969 -0.75403 -0.74290 -0.71653 -0.70194 -0.69983 -0.68780 -0.67843 -0.63464 -0.58234 -0.57260 -0.56728 -0.56086 -0.53980 -0.52440 -0.50628 -0.49417 -0.48832 -0.47821 -0.47390 -0.46307 -0.46010 -0.45605 -0.44769 -0.44507 -0.43884 -0.43574 -0.43131 -0.42791 -0.41843 -0.41109 -0.40884 -0.40220 -0.39703 -0.39430 -0.38999 -0.38795 -0.38016 -0.37666 -0.37493 -0.36943 -0.36229 -0.36108 -0.35296 -0.34469 -0.31918 -0.30137 -0.29939 -0.28942 -0.27673 -0.26644 -0.25435 -0.24477 -0.05990 -0.01451 -0.00856 -0.00723 -0.00260 0.00171 0.00971 0.01440 0.01538 0.02092 0.02463 0.03016 0.03379 0.03532 0.03680 0.04216 0.04391 0.04822 0.05019 0.05102 0.05643 0.05931 0.06177 0.06560 0.07050 0.07244 0.07473 0.07826 0.07979 0.08335 0.08744 0.09012 0.09086 0.09286 0.09901 0.10169 0.10497 0.10847 0.11201 0.11418 0.11761 0.12043 0.12492 0.12634 0.12976 0.13182 0.13647 0.13912 0.14029 0.14314 0.14998 0.15245 0.15505 0.15596 0.15959 0.16241 0.16357 0.16899 0.17225 0.17349 0.17829 0.18049 0.18247 0.18445 0.18607 0.18826 0.19145 0.19327 0.19518 0.19727 0.19910 0.20044 0.20293 0.20723 0.20865 0.21146 0.21288 0.21677 0.21844 0.22205 0.22306 0.22586 0.22705 0.23374 0.23569 0.23656 0.24113 0.24413 0.24546 0.25147 0.25286 0.25391 0.25902 0.26226 0.26883 0.26905 0.27114 0.27314 0.27905 0.27976 0.28197 0.28488 0.28702 0.29151 0.29719 0.30228 0.30385 0.30632 0.31466 0.31829 0.31999 0.32073 0.32274 0.32675 0.33130 0.33401 0.33833 0.34294 0.34785 0.34874 0.35057 0.36248 0.36520 0.37010 0.37494 0.37804 0.38037 0.38546 0.39294 0.39834 0.40611 0.40966 0.41170 0.41785 0.42585 0.42789 0.43069 0.44020 0.44500 0.44739 0.46017 0.46477 0.47239 0.48191 0.48877 0.49736 0.50448 0.50865 0.51701 0.51975 0.52492 0.52858 0.53056 0.53392 0.54161 0.55317 0.55702 0.55987 0.56604 0.57019 0.57817 0.58565 0.59192 0.59470 0.60328 0.61082 0.61236 0.61452 0.62155 0.62343 0.63223 0.63666 0.64051 0.64326 0.64556 0.64902 0.65355 0.65846 0.66170 0.66631 0.66896 0.66921 0.67627 0.67805 0.67876 0.68137 0.68757 0.69017 0.69213 0.69631 0.70141 0.70355 0.70909 0.71164 0.71555 0.71914 0.72146 0.72435 0.73046 0.73773 0.74650 0.74742 0.75413 0.76197 0.76280 0.76663 0.77368 0.77608 0.78109 0.78268 0.79735 0.80250 0.81406 0.82339 0.82820 0.83012 0.83175 0.84443 0.85571 0.86359 0.87366 0.89446 0.89759 0.90022 0.91039 0.92095 0.92399 0.93982 0.94790 0.96338 0.97716 0.98847 0.99463 1.00440 1.01072 1.01450 1.02805 1.04835 1.04972 1.06867 1.08216 1.08808 1.09208 1.10163 1.11098 1.12424 1.12997 1.13892 1.15819 1.16254 1.19030 1.20603 1.20778 1.21730 1.22744 1.24431 1.26014 1.27629 1.28048 1.28847 1.30694 1.32727 1.32844 1.33372 1.34111 1.35342 1.36012 1.36586 1.37494 1.38624 1.39273 1.39953 1.41629 1.41866 1.42368 1.42978 1.43701 1.44680 1.45163 1.45359 1.46498 1.46783 1.46964 1.47223 1.48368 1.48835 1.49197 1.50025 1.52265 1.52690 1.53458 1.53775 1.54261 1.54790 1.55569 1.56003 1.57181 1.57401 1.58090 1.58503 1.59469 1.59688 1.60545 1.61004 1.61739 1.62263 1.63795 1.64385 1.64721 1.65364 1.65966 1.66806 1.67445 1.67913 1.68130 1.68275 1.68842 1.69613 1.70319 1.71368 1.71632 1.72427 1.72848 1.73757 1.74442 1.74620 1.75922 1.76441 1.77150 1.77534 1.78455 1.79714 1.80575 1.80990 1.82679 1.83122 1.83538 1.84121 1.85273 1.86148 1.86448 1.87155 1.87681 1.89078 1.89874 1.90097 1.91150 1.92755 1.93679 1.94627 1.94977 1.96749 1.97135 1.97945 1.99676 2.01444 2.02075 2.03238 2.04256 2.05584 2.06271 2.07068 2.07478 2.07968 2.09062 2.10699 2.11634 2.12251 2.13156 2.14112 2.15008 2.15857 2.16070 2.17094 2.17596 2.18467 2.19594 2.21421 2.21769 2.24458 2.25682 2.26160 2.26629 2.28529 2.30311 2.31653 2.32482 2.34392 2.35399 2.36729 2.38032 2.39433 2.39969 2.41297 2.42904 2.43721 2.44960 2.45947 2.47182 2.47606 2.48420 2.48762 2.49312 2.50263 2.51242 2.51897 2.52495 2.53698 2.54230 2.54445 2.54549 2.55074 2.55314 2.56558 2.56902 2.57711 2.58218 2.58571 2.60091 2.61875 2.62637 2.63045 2.63891 2.64229 2.65322 2.66597 2.67608 2.68222 2.68813 2.69830 2.71721 2.72318 2.72839 2.74289 2.75319 2.75581 2.76130 2.76429 2.77702 2.78846 2.80378 2.81405 2.82707 2.83502 2.83930 2.85183 2.86549 2.86816 2.87353 2.88878 2.89524 2.90039 2.90872 2.91393 2.92832 2.93180 2.95371 2.95857 2.96487 2.97671 2.99892 3.01687 3.02698 3.05799 3.07043 3.07427 3.08559 3.09127 3.10560 3.11493 3.12481 3.15192 3.15909 3.17681 3.19016 3.20434 3.22210 3.22581 3.24781 3.25821 3.27717 3.29394 3.34568 3.36970 3.37376 3.38415 3.47170 3.48326 3.53688 3.55945 3.59226 3.63130 3.65623 3.67618 3.69242 3.69433 3.73709 3.75369 3.75623 3.78802 3.79315 3.81305 3.81403 3.82511 3.83174 3.84049 3.84464 3.85647 3.85759 3.88425 3.89649 3.99198 4.03996 4.07242 4.13417 4.18321 4.21470 4.26589 4.27083 4.30666 4.31387 4.34162 4.39203 4.52669 4.56415 4.59238 5.08259 5.09589 5.11803 5.23630 5.30238 5.40500 5.66817 5.74824 5.89355 23.62885 23.69001 23.75480 23.80446 23.82225 23.87086 23.87758 23.88424 23.90577 23.93031 23.94383 23.97044 23.97452 23.97779 23.98885 23.99993 24.20924 24.26641 24.27525 49.93068 50.02886 50.03662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H 0.148797 -0.216227 -0.283672 0.563684 0.072991 -0.213507 -0.572695 -0.514733 -0.499323 -0.396481 0.541140 -0.443966 -0.757941 -0.558371 -0.020095 0.310254 0.424057 -0.284069 -0.632944 -0.222216 -0.033070 -0.425100 0.180965 0.156681 0.151913 0.139116 0.144467 0.145334 0.168582 0.143242 0.110838 0.199972 0.151723 0.149816 0.149004 0.137779 0.144834 0.143682 0.200372 0.203488 0.150317 0.178810 0.160115 0.185062 0.132255 0.138819 0.131861 0.114439 -0.00000 3.1877 3.5514 -0.1395 4.7742 -137.5600 -139.3034 -134.3777 -12.4021 9.8915 -2.5855 -0.4796 -2.2230 2.7026 -12.4021 9.8915 -2.5855 163.9802 17.2901 0.8807 22.8215 67.9198 -28.3308 -15.5420 1.7326 -5.3329 -9.0790 -12779.8688 -1849.3501 -949.0333 -250.2975 180.2203 -81.6434 9.9994 -9.7443 1.7056 -2520.1338 -2237.7903 -463.6852 25.2993 34.4823 -3.4476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin CONF202 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6255456 RMSD=6.475e-09 PG=C01 [X(C19H26O3)] 0 -0.5147002141 -0.1448859332 0.3641449944 0 0.622225235 1.3252107975 1.6473368939 0 -4.5679889341 1.9823217747 -0.3904155705 0 2.7771339019 0.9836678195 -0.6365207331 0 3.1849825279 0.2040940954 0.5885133498 0 1.7910094161 -0.0014458337 0.0185871254 0 3.3123402969 0.562189599 -1.9920601053 0 2.553822846 2.4780383698 -0.5082365501 0 4.1660015769 -0.9213035581 0.5624031286 0 0.6186219419 0.4827997962 0.7778115079 0 5.4902123901 -0.7838431131 0.4262713506 0 -1.7459289741 0.2559601024 1.0184113429 0 6.167704798 0.5513845841 0.2578231865 0 6.4143626253 -1.973531776 0.4371039446 0 -2.3189102165 1.5693986612 0.4772602777 0 -2.7878777147 -0.7961376104 0.7086333719 0 -3.9057451837 -0.2549267498 0.1888473139 0 -3.7316466319 1.2079659472 0.0260648948 0 -2.5046621374 -2.2292135824 1.0027669003 0 -5.1796006676 -0.9361285871 -0.2276079019 0 -5.1195960067 -1.4001574313 -1.6624320667 0 -5.2748316401 -2.6600626002 -2.0605747048 0 3.1736023128 0.7944083298 1.5023615278 0 1.612259583 -0.9111170398 -0.5424803525 0 2.6188052628 0.8601295079 -2.7841309371 0 4.2732773573 1.0493865836 -2.1851146014 0 3.4698599942 -0.5154965631 -2.0554971374 0 1.8474256047 2.8305901691 -1.266885162 0 2.168123513 2.754342138 0.4723331874 0 3.5009930326 3.0034854484 -0.6687541517 0 3.7571026301 -1.9219814347 0.6865309209 0 -1.5488046272 0.3099206507 2.0928208115 0 6.8859599671 0.7206416939 1.0684901068 0 5.4622316805 1.3822041053 0.2492862086 0 6.7404104381 0.5762542764 -0.6765386914 0 5.8717700288 -2.9132945121 0.5586673257 0 7.1444353316 -1.8917618815 1.2508786335 0 6.9893964715 -2.0265107697 -0.4949394546 0 -1.7431509511 1.918049176 -0.3831243243 0 -2.3368766303 2.3757921039 1.2109488502 0 -3.3458453651 -2.8759842683 0.7545987873 0 -1.6320405677 -2.5563434701 0.4294414657 0 -2.2539506726 -2.3611851069 2.0614397934 0 -5.9915264488 -0.2073472408 -0.1232293941 0 -5.4009847776 -1.7802639643 0.4310588321 0 -4.9287652841 -0.620528775 -2.3965752445 0 -5.2218651251 -2.9351802356 -3.1078902047 0 -5.4679073279 -3.4614005096 -1.3529347635 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5147,-.1449,.3641;.6222,1.3252,1.6473;-4.568,1.9823,-.3904;2.7771,.9837,-.6365;3.185,.2041,.5885;1.791,-.0014,.0186;3.3123,.5622,-1.9921;2.5538,2.478,-.5082;4.166,-.9213,.5624;.6186,.4828,.7778;5.4902,-.7838,.4263;-1.7459,.256,1.0184;6.1677,.5514,.2578;6.4144,-1.9735,.4371;-2.3189,1.5694,.4773;-2.7879,-.7961,.7086;-3.9057,-.2549,.1888;-3.7316,1.208,.0261;-2.5047,-2.2292,1.0028;-5.1796,-.9361,-.2276;-5.1196,-1.4002,-1.6624;-5.2748,-2.6601,-2.0606;3.1736,.7944,1.5024;1.6123,-.9111,-.5425;2.6188,.8601,-2.7841;4.2733,1.0494,-2.1851;3.4699,-.5155,-2.0555;1.8474,2.8306,-1.2669;2.1681,2.7543,.4723;3.501,3.0035,-.6688;3.7571,-1.922,.6865;-1.5488,.3099,2.0928;6.886,.7206,1.0685;5.4622,1.3822,.2493;6.7404,.5763,-.6765;5.8718,-2.9133,.5587;7.1444,-1.8918,1.2509;6.9894,-2.0265,-.4949;-1.7432,1.918,-.3831;-2.3369,2.3758,1.2109;-3.3458,-2.876,.7546;-1.632,-2.5563,.4294;-2.254,-2.3612,2.0614;-5.9915,-.2073,-.1232;-5.401,-1.7803,.4311;-4.9288,-.6205,-2.3966;-5.2219,-2.9352,-3.1079;-5.4679,-3.4614,-1.3529; 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 Bioallethrin CONF202 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1224 A 1092 A 1092 1562 1224 82 82 1763.2834878431 48 48 48 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 -0.0489159355 0.000000 2.258399 0.000000 4.639345 5.614495 0.000000 3.620930 3.158526 7.416785 0.000000 3.722873 2.990942 8.014297 1.508239 0.000000 2.335869 2.403934 6.673790 1.540148 1.519942 0.000000 4.549494 4.589568 8.165882 1.517095 2.608412 2.583570 0.000000 4.129966 3.115538 7.140015 1.516400 2.602315 2.647125 2.539204 0.000000 4.748800 4.333850 9.253188 2.644861 1.493185 2.604316 3.074861 3.911638 0.000000 1.359974 1.210679 5.523971 2.628760 2.588381 1.478313 3.864532 3.062662 3.821231 0.000000 6.039131 5.443933 10.463559 3.407993 2.513250 3.802953 3.521826 4.487266 1.338268 5.045826 0.000000 1.450747 2.673387 3.595711 4.870981 4.949888 3.684541 5.894303 5.075052 6.045231 2.387561 7.334409 0.000000 6.719422 5.769047 10.850019 3.533085 3.021026 4.417954 3.635271 4.166412 2.503676 5.573815 1.506720 7.955587 0.000000 7.166672 6.774601 11.702376 4.809068 3.897932 5.043776 4.685431 5.967739 2.485561 6.303987 1.506496 8.479323 2.543263 0.000000 2.491333 3.174742 2.445756 5.249119 5.671796 4.423728 6.230810 5.053747 6.947296 3.146446 8.156148 1.531755 8.550271 9.424650 0.000000 2.389589 4.124328 3.478008 5.995540 6.057223 4.698288 6.808190 6.382379 6.956543 3.639328 8.282913 1.512789 9.067607 9.281229 2.422649 0.000000 3.397355 5.012638 2.404037 6.846621 7.116801 5.704932 7.584510 7.048478 8.107817 4.621798 9.413827 2.369386 10.105904 10.465174 2.435034 1.346371 0.000000 3.506173 4.647415 1.213487 6.546263 7.011695 5.653535 7.355787 6.434725 8.197213 4.473905 9.442995 2.415397 9.923808 10.641071 1.526445 2.317980 1.482182 0.000000 2.951645 4.777743 4.892372 6.395877 6.201987 4.938052 7.113258 7.073162 6.811924 4.142526 8.144904 2.598463 9.137648 8.940601 3.839286 1.490112 2.554077 3.778047 0.000000 4.768389 6.503096 2.986290 8.195270 8.481298 7.037304 8.801779 8.458199 9.378945 6.053397 10.690915 3.842361 11.454679 11.659247 3.867565 2.572253 1.503389 2.599627 3.215772 0.000000 5.185343 7.165941 3.655607 8.312248 8.752508 7.248358 8.663545 8.674902 9.560414 6.513637 10.831000 4.616414 11.614605 11.737504 4.608730 3.379897 2.492433 3.402901 3.824722 1.509186 0.000000 5.904594 8.025353 4.984054 8.952031 9.316089 7.830534 9.172084 9.491979 9.951514 7.257191 11.206729 5.516928 12.108675 11.972760 5.750341 4.162652 3.566367 4.658018 4.152533 2.518091 1.330405 0.000000 3.972579 2.610037 8.057666 2.183535 1.087988 2.178654 3.504876 2.694669 2.193637 2.673948 3.002587 4.972517 3.251551 4.393039 5.640845 6.220859 7.276234 7.073397 6.452486 8.704226 9.143805 9.798159 0.000000 2.435783 3.282778 6.825730 2.226204 2.235240 1.083628 2.676227 3.517682 2.782529 2.161826 3.999149 3.882767 4.850925 5.014828 4.758879 4.575993 5.604802 5.776772 4.590666 6.799201 6.841881 7.266048 3.086744 0.000000 4.554180 4.882677 7.657624 2.156979 3.482193 3.046767 1.094137 2.793125 4.094705 4.102505 4.610239 5.820245 4.684389 5.728197 5.959930 6.646416 7.256150 6.953160 7.080576 8.401041 8.139408 8.673223 4.322746 3.029100 0.000000 5.554254 5.300372 9.069691 2.154276 3.097082 3.481696 1.094546 2.794546 3.382895 4.738825 3.414820 6.864616 3.131263 4.538536 7.128505 7.851092 8.615877 8.306219 8.176324 9.855506 9.721087 10.244116 3.856395 3.690913 1.769722 0.000000 4.676402 5.020778 8.580129 2.177351 2.754951 2.717464 1.090983 3.492047 2.739105 4.141714 3.211387 6.103156 3.710533 4.124200 6.653684 6.846785 7.713918 7.691874 6.927100 8.850496 8.643835 9.003823 3.802891 2.428253 1.774133 1.763842 0.000000 4.134411 3.501424 6.530337 2.161675 3.482821 3.110635 2.795978 1.094914 4.774809 3.347068 5.403777 4.976294 5.117062 6.843981 4.689456 6.208209 6.688688 5.952367 7.049369 8.040359 8.160580 9.027943 3.684224 3.818434 2.603800 3.146520 3.801381 0.000000 3.951553 2.410986 6.834878 2.176175 2.747957 2.818238 3.491131 1.089323 4.184495 2.766618 4.853571 4.675459 4.571180 6.354886 4.640861 6.101122 6.784390 6.115368 6.852161 8.252184 8.656093 9.546150 2.431725 3.843751 3.794168 3.794809 4.333162 1.770181 0.000000 5.206238 4.058101 8.138103 2.145850 3.084992 3.525067 2.783281 1.094985 4.166768 4.093223 4.415873 6.158378 3.739344 5.872082 6.102559 7.475575 8.137106 7.484500 8.138981 9.542949 9.731085 10.536984 3.114635 4.348261 3.138001 2.591192 3.782494 1.766901 1.772200 0.000000 4.637920 4.614636 9.257999 3.339701 2.203889 2.828450 3.680186 4.715456 1.088100 3.954917 2.089680 5.927641 3.480278 2.669439 7.010810 6.641143 7.857862 8.143350 6.277268 9.037268 9.197049 9.469276 2.895656 2.670705 4.591444 4.164350 3.095065 5.481755 4.943555 5.114940 0.000000 2.065077 2.437753 4.251925 5.159165 4.968187 3.943825 6.354575 5.319566 6.042938 2.541038 7.315837 1.093675 7.935366 8.447934 2.188466 2.162092 3.082099 3.137318 2.923882 4.485500 5.456816 6.320979 4.783774 4.292793 6.438661 7.262519 6.563296 5.401461 4.734631 6.354687 5.925512 0.000000 7.484318 6.319410 11.615214 4.456310 3.767550 5.251879 4.707742 4.933753 3.217185 6.278582 2.150356 8.644533 1.096230 2.807067 9.262806 9.798635 10.871357 10.679780 9.843259 12.247551 12.493562 13.004040 3.738353 5.750633 5.750718 4.185705 4.791354 5.940765 5.171975 4.437048 4.113283 8.506656 0.000000 6.170001 5.038200 10.068500 2.855387 2.586287 3.930087 3.212178 3.198990 2.661654 4.954677 2.173446 7.336045 1.089966 3.493250 7.786731 8.545202 9.510144 9.198238 8.779605 10.901866 11.107262 11.702987 2.674608 4.550659 4.190377 2.729595 3.589267 4.178926 3.575425 2.705145 3.743834 7.328236 1.770808 0.000000 7.364760 6.587376 11.399070 3.984363 3.792087 5.031253 3.671847 4.601372 3.225715 6.292866 2.151523 8.659873 1.096194 2.801413 9.186342 9.725761 10.713561 10.514594 9.806227 12.023955 12.063911 12.520197 4.185369 5.341177 4.637905 2.930256 3.713482 5.419579 5.193244 4.047881 4.123017 8.743648 1.757031 1.772131 0.000000 6.963399 6.834314 11.569632 5.117769 4.115559 5.042138 5.013570 6.419776 2.622535 6.259157 2.167413 8.263466 3.490284 1.091942 9.337473 8.915960 10.139206 10.463941 8.416045 11.254342 11.315167 11.453003 4.681637 4.833701 5.999567 5.078027 4.283977 7.247082 6.771009 6.491181 2.338989 8.234541 3.807098 4.326054 3.802265 0.000000 7.905709 7.283222 12.445210 5.559109 4.528643 5.809562 5.587798 6.577489 3.207313 6.960501 2.154974 9.149062 2.812317 1.096322 10.106089 10.007261 11.221124 11.375308 9.658184 12.449137 12.614893 12.876110 4.800653 5.897692 6.658494 5.357234 5.131153 7.529811 6.852452 6.397117 3.434156 9.007147 2.631488 3.814689 3.157416 1.772671 0.000000 7.783958 7.507613 12.233349 5.179225 4.541259 5.602484 4.739566 6.321824 3.211077 6.964431 2.154160 9.154552 2.808447 1.096438 10.025982 9.927613 11.059394 11.210444 9.613603 12.220675 12.181258 12.379980 5.148503 5.491809 5.716219 4.437921 4.135897 7.115279 6.858341 6.123727 3.443040 9.222597 3.162571 3.808601 2.620946 1.773573 1.757861 0.000000 2.514598 3.173206 2.825578 4.622797 5.307374 4.041797 5.475858 4.335115 6.623747 2.997613 7.763819 2.174132 8.053585 9.075362 1.092391 3.106477 3.118620 2.150760 4.438511 4.469866 4.903826 6.020441 5.384430 4.391851 5.090254 6.340280 5.991198 3.808675 4.090142 5.362910 6.792848 2.958742 8.831904 7.252904 8.594028 9.067297 9.806825 9.582768 0.000000 3.223542 3.170243 2.774356 5.612865 5.966123 4.910441 6.742557 5.185074 7.319759 3.536382 8.477166 2.209067 8.750132 9.803043 1.090363 3.242971 3.229043 2.170979 4.612762 4.595579 5.500694 6.685378 5.740303 5.428993 6.543445 7.548956 7.262741 4.884147 4.580816 6.165063 7.475457 2.380458 9.371261 7.920739 9.444474 9.786817 10.397542 10.453215 1.761564 0.000000 3.953067 5.847444 5.138855 7.370414 7.222616 5.932281 7.981016 8.066374 7.764378 5.196053 9.086296 3.526812 10.124292 9.806981 4.570880 2.153881 2.739253 4.166324 1.089720 2.844368 3.341601 3.419475 7.518918 5.488709 7.877703 9.060987 7.740955 7.976306 7.885690 9.136372 7.167051 3.894892 10.850073 9.796414 10.756331 9.219773 10.548032 10.445103 5.181293 5.367255 0.000000 2.658541 4.650962 5.467307 5.754022 5.554190 4.291104 6.327387 6.614053 6.025639 3.797793 7.339500 2.875571 8.397824 8.067486 4.182801 2.124202 3.244093 4.329097 1.094159 3.954996 4.227972 4.413713 5.955913 3.765221 6.330010 7.396619 6.030702 6.633496 6.530426 7.646291 5.432437 3.315001 9.148953 8.116238 9.007458 7.513407 8.839851 8.687024 4.548934 5.043165 1.773422 0.000000 3.289040 4.693973 5.498402 6.616558 6.191297 5.109141 7.480680 7.289445 6.748048 4.241182 8.070554 2.862768 9.091775 8.827706 4.238317 2.136478 3.266704 4.366369 1.095929 3.978687 4.796115 5.119185 6.303068 4.881668 7.589478 8.501172 7.288192 7.406319 6.946123 8.327846 6.181912 2.762792 9.696472 8.765634 9.850056 8.281937 9.444947 9.596174 4.954660 4.813436 1.779069 1.757350 0.000000 5.498824 7.016078 2.625357 8.864050 9.213261 7.786551 9.520854 8.965630 10.205646 6.706880 11.509328 4.420757 12.188838 12.543503 4.123775 3.361850 2.109535 2.670666 4.184977 1.096011 2.133589 3.206676 9.361925 7.647786 9.075115 10.544996 9.661597 8.484467 8.700930 10.035685 9.931337 4.991615 12.965763 11.569530 12.768023 12.187081 13.314613 13.113043 4.757473 4.670022 3.858994 4.982805 4.835418 0.000000 5.153127 6.884938 3.940273 8.698314 8.813700 7.420182 9.342410 9.071625 9.606367 6.440292 10.936684 4.225000 11.802592 11.816930 4.552094 2.806044 2.149665 3.446771 2.986150 1.093351 2.146244 2.645411 9.016661 7.133638 9.034719 10.413579 9.299166 8.756851 8.823591 10.165582 9.162746 4.687176 12.555073 11.315640 12.417465 11.330271 12.572673 12.427375 5.264994 5.222048 2.351357 3.848018 3.591578 1.769192 0.000000 5.227981 7.138111 3.306005 8.065489 8.684680 7.167402 8.335363 8.316013 9.568741 6.485952 10.795843 4.749822 11.469562 11.769745 4.457135 3.775786 2.804397 3.262770 4.474335 2.206114 1.087752 2.095795 9.102314 6.804933 7.701193 9.354727 8.406204 7.687860 8.365777 9.337005 9.308256 5.696012 12.385199 10.907994 11.855820 11.429864 12.676045 12.150538 4.543842 5.358177 4.186002 4.754171 5.482556 2.543282 3.092490 0.000000 6.480600 8.655432 5.656328 9.243864 9.705335 8.219615 9.290282 9.824584 10.279046 7.803368 11.483342 6.268323 12.377660 12.202194 6.447611 5.006561 4.447967 5.404451 4.977859 3.506283 2.110948 1.084142 10.278527 7.575184 8.716955 10.338569 9.083418 9.306357 9.990025 10.830761 9.800309 7.146289 13.319407 12.002515 12.701877 11.683872 13.153440 12.520707 6.563508 7.428456 4.294389 5.054016 5.988319 4.116024 3.726939 2.439157 0.000000 6.203378 8.306804 5.600929 9.394285 9.595706 8.157465 9.679386 10.016916 10.145581 7.559275 11.419951 5.770197 12.413076 12.108110 6.210856 4.305374 3.885732 5.169064 3.981010 2.779655 2.113252 1.086359 10.046906 7.568986 9.280025 10.767098 9.436929 9.649386 10.013792 11.077185 9.572358 6.438592 13.265399 12.062154 12.876459 11.512729 12.973619 12.568989 6.614592 7.102793 3.047549 4.325490 4.816424 3.517842 2.452210 3.074152 1.848598 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5833,.0467,-.3758;.6924,-1.4745,-1.4523;-4.5549,-2.2223,.3994;2.7065,-.792,.883;3.1361,-.1133,-.3935;1.7059,.0677,.0882;3.1489,-.2114,2.213;2.5675,-2.302,.8942;4.0551,1.0629,-.4346;.6007,-.5533,-.6722;5.3759,1.0141,-.2245;-1.7569,-.4845,-1.0429;6.1118,-.2581,.1073;6.2368,2.2474,-.3113;-2.2885,-1.7694,-.4005;-2.8663,.5323,-.8879;-3.98,-.0181,-.3689;-3.7393,-1.4461,-.0532;-2.6426,1.9437,-1.3101;-5.307,.6274,-.0816;-5.3449,1.2312,1.3011;-5.5851,2.513,1.5641;3.2022,-.7892,-1.2435;1.4519,1.016,.5469;2.4318,-.4697,2.998;4.1225,-.6227,2.4977;3.2472,.8745,2.1759;1.8421,-2.6185,1.6508;2.2475,-2.6934,-.0707;3.531,-2.7551,1.1498;3.6021,2.0221,-.6766;-1.5023,-.6313,-2.0964;6.8786,-.4645,-.6485;5.4506,-1.1226,.1661;6.6362,-.1598,1.0648;5.6535,3.1388,-.5508;7.011,2.1283,-1.0784;6.7597,2.4229,.6363;-1.7405,-1.9999,.516;-2.2271,-2.6429,-1.0502;-3.5277,2.5631,-1.1667;-1.8186,2.3736,-.7327;-2.3449,1.9862,-2.364;-6.0739,-.1527,-.1501;-5.5375,1.3898,-.8306;-5.1521,.5385,2.1173;-5.6004,2.891,2.58;-5.7826,3.2297,.7719; 0.5815801 0.1065505 0.1000274 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= 1092 RedAO= T EigKep= 1.36D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 8.16D-07 NBFU= 1090 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= 1166 1166 1166 1166 1166 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.632203565257 -965.689280584952 -0.057077019694 -965.689287575137 -0.000006990186 -965.689494245348 -0.000206670211 -965.689532647193 -0.000038401844 -965.689537536296 -0.000004889103 -965.689537928473 -0.000000392177 -965.689537987372 -0.000000058898 -965.689537991334 -0.000000003962 -965.689537991970 -0.000000000637 -965.689537992047 -0.000000000077 -965.689537992 11 9.611250973282e+02 -5.773789969013e+03 2.083740761785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT26868.700S 2024-10-10T09:04:46.000 -19.17493 -19.11497 -19.11179 -10.30531 -10.25769 -10.24839 -10.21057 -10.20574 -10.19323 -10.19141 -10.18983 -10.18580 -10.18498 -10.18429 -10.18282 -10.18177 -10.16971 -10.16969 -10.16922 -10.16831 -10.16774 -10.16321 -1.11133 -1.04241 -1.02565 -0.89156 -0.87401 -0.81664 -0.80757 -0.76841 -0.75269 -0.74168 -0.71524 -0.70119 -0.69900 -0.68624 -0.67702 -0.63323 -0.58091 -0.57172 -0.56630 -0.55939 -0.53881 -0.52307 -0.50533 -0.49288 -0.48722 -0.47704 -0.47293 -0.46227 -0.45915 -0.45509 -0.44690 -0.44426 -0.43808 -0.43523 -0.43077 -0.42715 -0.41769 -0.41007 -0.40828 -0.40101 -0.39637 -0.39368 -0.38900 -0.38724 -0.37959 -0.37572 -0.37414 -0.36841 -0.36153 -0.36045 -0.35203 -0.34403 -0.31842 -0.30091 -0.29894 -0.28866 -0.27658 -0.26624 -0.25360 -0.24476 -0.05925 -0.01378 -0.00922 -0.00799 -0.00328 0.00089 0.00849 0.01316 0.01420 0.01985 0.02329 0.02922 0.03275 0.03434 0.03597 0.04050 0.04282 0.04741 0.04882 0.04987 0.05514 0.05793 0.06011 0.06396 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0.92387 0.93289 0.94164 0.94690 0.95264 0.95737 0.96557 0.96896 0.97727 0.98418 0.98711 0.99045 0.99314 1.00768 1.01045 1.01903 1.02494 1.02653 1.02927 1.03299 1.03416 1.03866 1.04250 1.04681 1.05370 1.05919 1.06190 1.06586 1.06767 1.08164 1.08688 1.09052 1.09817 1.10094 1.10153 1.10720 1.11279 1.11434 1.11691 1.12231 1.12646 1.12911 1.13300 1.13831 1.13983 1.14797 1.15124 1.16028 1.16227 1.17045 1.17428 1.17493 1.17988 1.18275 1.18689 1.19125 1.19180 1.19574 1.20266 1.21156 1.21499 1.21665 1.22007 1.22597 1.23202 1.23461 1.24197 1.24321 1.24584 1.24858 1.25403 1.25798 1.26209 1.26514 1.27116 1.27632 1.27753 1.27974 1.28309 1.29116 1.29853 1.30494 1.30814 1.31247 1.31695 1.32257 1.32770 1.33202 1.33790 1.34174 1.34532 1.34852 1.35387 1.35508 1.36025 1.36733 1.36897 1.37042 1.37768 1.37933 1.38423 1.38641 1.39631 1.39916 1.40145 1.40496 1.41004 1.41452 1.42240 1.42970 1.43357 1.43546 1.43863 1.44330 1.44757 1.45467 1.45816 1.46482 1.46869 1.47091 1.47867 1.48329 1.49153 1.49299 1.49608 1.50925 1.51347 1.51783 1.52263 1.52668 1.52819 1.53494 1.53921 1.54281 1.54879 1.55228 1.55739 1.56096 1.56864 1.57823 1.58280 1.58642 1.59489 1.60260 1.60833 1.61250 1.62107 1.62468 1.63564 1.63847 1.64864 1.65272 1.66667 1.67478 1.67917 1.68744 1.69065 1.69664 1.69825 1.70782 1.71659 1.71864 1.72829 1.73705 1.74959 1.75219 1.76380 1.77482 1.78584 1.78887 1.79474 1.80005 1.80652 1.81363 1.81945 1.83056 1.84869 1.85518 1.85950 1.86607 1.86918 1.87891 1.88305 1.88686 1.90329 1.90575 1.90863 1.92212 1.92633 1.93572 1.94124 1.95066 1.95657 1.96563 1.97680 1.97787 1.99096 2.00524 2.00844 2.01096 2.01811 2.03849 2.04745 2.05472 2.05557 2.06701 2.08084 2.08582 2.09336 2.10495 2.10872 2.11606 2.12387 2.12951 2.13802 2.14432 2.15531 2.16724 2.17466 2.18396 2.18645 2.19721 2.20464 2.21124 2.21493 2.22220 2.22742 2.24517 2.25807 2.27270 2.27665 2.28767 2.29833 2.30306 2.30909 2.31281 2.31771 2.32433 2.34125 2.35492 2.36597 2.37907 2.40075 2.41438 2.42534 2.43371 2.44292 2.45773 2.46714 2.47884 2.48336 2.50581 2.51352 2.51937 2.52229 2.53679 2.59135 2.60214 2.60743 2.60890 2.63032 2.66001 2.66449 2.68414 2.69823 2.70310 2.71322 2.73600 2.76537 2.77099 2.77795 2.78826 2.79059 2.79532 2.81662 2.82496 2.82699 2.83453 2.84801 2.85520 2.85800 2.86063 2.86546 2.86968 2.88362 2.89269 2.90229 2.90402 2.91516 2.92268 2.92894 2.93732 2.94531 2.94960 2.95094 2.95717 2.95786 2.96349 2.96831 2.96978 2.98488 2.99079 2.99169 2.99567 3.00125 3.00975 3.01548 3.01891 3.02346 3.03038 3.04381 3.05244 3.05415 3.05841 3.06757 3.07786 3.07966 3.08671 3.09718 3.09845 3.11114 3.11650 3.12534 3.13481 3.13921 3.14495 3.14771 3.15523 3.16596 3.17754 3.17786 3.18039 3.19026 3.19904 3.20193 3.21255 3.21364 3.21539 3.23353 3.23551 3.24039 3.24470 3.25437 3.25473 3.25894 3.26430 3.27309 3.27657 3.28162 3.28452 3.28893 3.30271 3.30688 3.31202 3.32095 3.32660 3.33539 3.34155 3.34548 3.35195 3.35783 3.36411 3.36910 3.37658 3.38401 3.39096 3.39526 3.40363 3.41397 3.42484 3.43933 3.44522 3.46469 3.46925 3.47163 3.47916 3.49140 3.49244 3.51168 3.51904 3.52287 3.53551 3.53848 3.55358 3.55975 3.57214 3.57437 3.58884 3.59211 3.59748 3.60405 3.60823 3.63036 3.63592 3.64890 3.65392 3.65546 3.66522 3.67820 3.68126 3.69493 3.70561 3.70852 3.72080 3.72250 3.73918 3.74754 3.76058 3.76435 3.76553 3.77861 3.78287 3.79787 3.80730 3.82033 3.82325 3.84849 3.85596 3.86375 3.87981 3.88557 3.89076 3.90709 3.91781 3.91964 3.93311 3.93930 3.94985 3.97029 3.97591 3.98079 4.00545 4.00660 4.02267 4.03261 4.04212 4.04838 4.06020 4.07764 4.09167 4.09882 4.10881 4.11546 4.12699 4.15154 4.15411 4.15771 4.16813 4.18481 4.19439 4.19779 4.22653 4.23561 4.24516 4.25751 4.25967 4.26568 4.28388 4.28892 4.30190 4.31455 4.32418 4.32843 4.33043 4.33850 4.34228 4.35120 4.35543 4.35831 4.36632 4.37147 4.37818 4.38025 4.39151 4.39510 4.39718 4.41012 4.41752 4.41940 4.42410 4.42640 4.43655 4.44312 4.44561 4.45232 4.46756 4.46849 4.48487 4.49878 4.50623 4.51013 4.51607 4.51912 4.52427 4.53429 4.54189 4.54506 4.54722 4.56015 4.56604 4.57349 4.58204 4.58839 4.59871 4.61928 4.62794 4.63725 4.64217 4.65073 4.65562 4.66201 4.68067 4.69197 4.69990 4.70312 4.71225 4.72763 4.74110 4.74467 4.76194 4.77335 4.78256 4.79567 4.79819 4.81452 4.83220 4.83852 4.84548 4.88246 4.90703 4.93363 4.95694 4.96523 4.97886 4.99631 5.00491 5.09709 5.11683 5.11827 5.12639 5.14296 5.18579 5.22516 5.25050 5.28561 5.30787 5.33223 5.37811 5.39406 5.41187 5.42822 5.44833 5.47602 5.49053 5.52776 5.53307 5.54561 5.55914 5.56446 5.57433 5.58265 5.58658 5.60533 5.61934 5.63194 5.68263 5.68444 5.70069 5.71652 5.74073 5.75167 5.75561 5.76402 5.77277 5.77812 5.78701 5.79017 5.80889 5.81003 5.81242 5.82972 5.84566 5.85429 5.85715 5.86312 5.87300 5.90604 5.93125 6.00909 6.03206 6.08822 6.12102 6.14593 6.17723 6.33855 6.36778 6.45339 6.59238 6.64684 6.68539 6.95309 7.07268 7.08691 7.11452 7.15247 7.15441 7.17836 7.19495 7.19952 7.21993 7.22966 7.24749 7.24855 7.26824 7.28051 7.28865 7.29289 7.29432 7.30521 7.32939 7.33051 7.35275 7.36385 7.37851 7.39641 7.41292 7.42164 7.43393 7.44645 7.45396 7.45916 7.46347 7.46837 7.49499 7.52089 7.57112 7.57746 7.58523 7.60284 7.62028 7.62746 7.63402 7.64811 7.65538 7.69514 7.71018 7.71215 7.74264 7.75970 7.76826 7.78340 7.80012 7.81088 7.82406 7.83694 7.84796 7.87329 7.88297 7.91335 7.94340 7.95220 7.98884 8.02521 8.03749 8.04958 8.05260 8.06583 8.07687 8.07862 8.09150 8.10168 8.11494 8.12366 8.13622 8.14676 8.16551 8.17870 8.24483 8.25693 8.26777 8.31132 8.32405 8.36411 8.39729 8.44648 8.45271 8.48243 8.57152 8.60490 8.62120 8.65787 8.69350 8.75027 8.76539 8.84644 9.05951 9.30555 14.41459 14.44398 14.45807 14.46625 14.47283 14.49563 14.59681 14.69165 14.70628 14.81841 14.83552 14.98066 15.05348 15.09091 15.24314 24.11677 24.20279 24.23640 24.33194 24.43019 24.43672 24.44418 24.50610 24.51865 24.55302 24.56757 24.63730 24.67158 24.74675 25.11638 25.16350 25.69055 25.74429 25.76667 50.26079 50.44845 50.51755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H H H H H H H -0.480130 -0.720503 -0.786698 0.669790 0.068585 -0.376261 -0.467089 -0.453552 -0.642088 0.279309 0.464344 0.371142 -0.620888 -0.492684 -0.020490 0.325410 0.224734 -0.022730 -0.538484 -0.147054 0.040956 -0.542643 0.136814 0.113106 0.140381 0.137270 0.139763 0.144013 0.178497 0.143299 0.124047 0.148013 0.152044 0.174313 0.157713 0.128977 0.156111 0.154557 0.192637 0.162975 0.141346 0.174233 0.162375 0.156396 0.125973 0.134985 0.152649 0.134538 -0.00000 3.1317 3.5457 -0.1364 4.7327 -137.2392 -139.1880 -134.1621 -12.2809 9.7457 -2.5317 -0.3761 -2.3249 2.7010 -12.2809 9.7457 -2.5317 159.4597 16.2855 0.1259 22.2938 66.6221 -28.3493 -15.2962 1.4346 -5.3840 -8.8046 -12754.1515 -1849.1737 -949.2889 -246.1688 177.3158 -78.8228 10.2783 -8.5116 1.3568 -2518.4625 -2235.1552 -463.3985 24.9832 34.0377 -2.1823 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin CONF202 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.689538 RMSD=5.332e-09 Dipole=1.3050128,-1.3279985,-0.0187113 Quadrupole=-0.6497215,-0.3044704,0.9541919,9.9272033,-6.2911689,-2.0292628 PG=C01 [X(C19H26O3)] 0 -0.5147002141 -0.1448859332 0.3641449944 0 0.622225235 1.3252107975 1.6473368939 0 -4.5679889341 1.9823217747 -0.3904155705 0 2.7771339019 0.9836678195 -0.6365207331 0 3.1849825279 0.2040940954 0.5885133498 0 1.7910094161 -0.0014458337 0.0185871254 0 3.3123402969 0.562189599 -1.9920601053 0 2.553822846 2.4780383698 -0.5082365501 0 4.1660015769 -0.9213035581 0.5624031286 0 0.6186219419 0.4827997962 0.7778115079 0 5.4902123901 -0.7838431131 0.4262713506 0 -1.7459289741 0.2559601024 1.0184113429 0 6.167704798 0.5513845841 0.2578231865 0 6.4143626253 -1.973531776 0.4371039446 0 -2.3189102165 1.5693986612 0.4772602777 0 -2.7878777147 -0.7961376104 0.7086333719 0 -3.9057451837 -0.2549267498 0.1888473139 0 -3.7316466319 1.2079659472 0.0260648948 0 -2.5046621374 -2.2292135824 1.0027669003 0 -5.1796006676 -0.9361285871 -0.2276079019 0 -5.1195960067 -1.4001574313 -1.6624320667 0 -5.2748316401 -2.6600626002 -2.0605747048 0 3.1736023128 0.7944083298 1.5023615278 0 1.612259583 -0.9111170398 -0.5424803525 0 2.6188052628 0.8601295079 -2.7841309371 0 4.2732773573 1.0493865836 -2.1851146014 0 3.4698599942 -0.5154965631 -2.0554971374 0 1.8474256047 2.8305901691 -1.266885162 0 2.168123513 2.754342138 0.4723331874 0 3.5009930326 3.0034854484 -0.6687541517 0 3.7571026301 -1.9219814347 0.6865309209 0 -1.5488046272 0.3099206507 2.0928208115 0 6.8859599671 0.7206416939 1.0684901068 0 5.4622316805 1.3822041053 0.2492862086 0 6.7404104381 0.5762542764 -0.6765386914 0 5.8717700288 -2.9132945121 0.5586673257 0 7.1444353316 -1.8917618815 1.2508786335 0 6.9893964715 -2.0265107697 -0.4949394546 0 -1.7431509511 1.918049176 -0.3831243243 0 -2.3368766303 2.3757921039 1.2109488502 0 -3.3458453651 -2.8759842683 0.7545987873 0 -1.6320405677 -2.5563434701 0.4294414657 0 -2.2539506726 -2.3611851069 2.0614397934 0 -5.9915264488 -0.2073472408 -0.1232293941 0 -5.4009847776 -1.7802639643 0.4310588321 0 -4.9287652841 -0.620528775 -2.3965752445 0 -5.2218651251 -2.9351802356 -3.1078902047 0 -5.4679073279 -3.4614005096 -1.3529347635