Gaussian 16 GINC-BELVIS10 APULGAR Optimization Tetramethrin_RR CONF169 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2237,.7261,.0114;-1.751,2.0533,-.9291;2.2727,-.2893,-2.1382;2.452,1.764,1.9194;2.048,.9589,-.2078;-3.7308,.4948,.9341;-3.7786,-.098,-.441;-2.4397,.084,.251;-4.0909,1.9516,1.096;-4.1406,-.3415,2.1236;-4.2799,-1.4576,-.7099;-1.4814,1.0686,-.2916;-5.0651,-1.8395,-1.7199;.8014,1.5829,-.477;-5.4965,-3.27,-1.8541;-5.5876,-.9318,-2.7917;3.8575,-.4588,-.3185;3.9082,.1388,.8716;4.8513,-1.4362,-.8277;4.9565,-.0906,1.8975;6.1053,-1.3918,.0481;5.7595,-1.3425,1.5369;2.6555,.0264,-1.0471;2.7462,1.0605,.9943;-3.9545,.6326,-1.2226;-1.9773,-.8138,.6458;-3.5704,2.3891,1.9503;-3.8545,2.5485,.2193;-5.1626,2.041,1.2832;-3.8114,-1.3773,2.054;-3.7181,.0726,3.0405;-5.2267,-.3478,2.2299;-3.9713,-2.2252,-.0065;.7645,2.5487,.0274;.7001,1.7344,-1.5515;-6.5858,-3.3561,-1.8271;-5.1748,-3.6897,-2.8106;-5.0922,-3.8979,-1.061;-5.2636,-1.2754,-3.7771;-6.6803,-.942,-2.8038;-5.2713,.1029,-2.6844;4.4089,-2.4376,-.8245;5.0914,-1.2238,-1.8719;5.6084,.7873,1.9515;4.5041,-.1833,2.8873;6.7348,-2.2574,-.163;6.6946,-.5084,-.2144;6.6714,-1.3807,2.1347;5.1781,-2.2305,1.8016; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500970/Gau-2000060.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500970/" 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 Tetramethrin_RR CONF169 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 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 -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 -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 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3382 1.4225 1.2037 1.1986 1.1988 1.4198 1.394 1.3939 1.4982 1.5173 1.5094 1.5107 1.5181 1.4738 1.0843 1.4772 1.0843 1.0918 1.0866 1.0916 1.089 1.0912 1.0913 1.3351 1.0859 1.5001 1.4985 1.0902 1.0898 1.093 1.093 1.0894 1.0927 1.0928 1.0873 1.3327 1.484 1.4869 1.4845 1.4883 1.5302 1.0948 1.0923 1.5304 1.0948 1.0922 1.5292 1.0909 1.0939 1.0909 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.4461 124.2271 124.8412 110.4717 118.2139 119.6693 120.836 115.8151 112.6491 122.9101 113.5905 119.5921 113.0044 115.7799 122.4783 115.0283 118.991 116.2801 114.1381 110.9154 113.0592 109.3699 107.9058 107.5178 107.878 113.215 110.2742 110.4756 107.3197 107.5528 107.7943 127.0121 115.9285 117.0594 122.6715 110.853 126.4747 120.6346 124.9477 114.4177 107.629 110.5116 110.8091 109.3434 109.2459 109.2676 111.0703 111.0905 112.2 106.5377 107.8515 107.8448 110.5543 110.5425 113.8536 106.4781 107.5741 107.5083 125.1838 108.7849 126.0285 125.0798 108.7616 126.1583 109.472 109.314 110.3071 110.8603 111.1871 105.6355 109.5193 109.3097 110.2994 110.8013 111.1855 105.6588 111.8921 109.8224 109.1213 110.1474 109.2363 106.465 111.9828 109.7623 109.1552 110.078 109.2466 106.4558 125.8127 128.1855 105.9963 125.8279 128.2189 105.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.8264 178.8606 -172.3369 68.3251 -52.9458 86.1802 -153.7395 -34.2024 -85.2869 34.7933 154.3304 6.3539 -174.443 178.8851 -1.9118 -6.2945 174.1851 -178.77 1.7095 -140.6329 7.3523 3.3249 151.31 -0.3282 145.997 -142.2328 4.0923 -151.466 -30.1061 90.1143 -80.8268 40.533 160.7535 62.1734 -176.4667 -56.2463 39.0134 159.2628 -81.6796 -30.1983 90.0511 -150.8913 -175.167 -54.9177 64.14 134.0839 -8.574 -7.5883 -150.2462 138.1364 -41.9582 -149.8705 30.0349 -9.2117 170.6937 136.9275 -43.4002 -153.0845 26.5878 -9.6676 170.0047 -179.7676 0.2096 0.328 -179.6948 120.4416 -121.1644 -0.3586 -59.5379 58.8561 179.662 121.1146 -121.2388 -0.1093 -58.907 58.7396 179.8691 -1.0796 179.072 179.4971 -0.3513 -14.0781 107.5316 -136.7335 165.2468 -73.1435 42.5914 -179.4429 1.3793 1.1399 -178.0379 -13.7492 107.8149 -136.4289 166.073 -72.3629 43.3933 179.6933 -0.8016 -0.153 179.3521 43.8445 166.4895 -77.161 -76.8295 45.8156 162.1651 165.9744 -71.3806 44.9689 43.5727 166.1486 -77.5275 -77.0891 45.4868 161.8106 165.724 -71.7001 44.6238 -61.4658 176.138 59.5816 176.0743 53.6781 -62.8783 59.473 -62.9232 -179.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 702 A 678 A 1064 702 2028.3726566618 49 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= 678 RedAO= T EigKep= 1.89D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 8.88D-07 NBFU= 677 Berny optimization. local minimum Step number 19 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00231 0.00246 0.00501 0.00641 0.00651 0.00706 0.00756 0.00795 0.01203 0.01249 0.01368 0.01377 0.01391 0.01431 0.01594 0.01859 0.02037 0.02139 0.02310 0.02439 0.02486 0.02831 0.02938 0.02979 0.03216 0.04251 0.04367 0.04440 0.04502 0.04775 0.04910 0.05185 0.05308 0.05533 0.05607 0.05827 0.05842 0.05920 0.05972 0.06897 0.07051 0.07066 0.07301 0.07342 0.07419 0.07517 0.08195 0.08233 0.09189 0.09211 0.09219 0.09743 0.10442 0.11261 0.11422 0.12217 0.12403 0.13706 0.15275 0.15984 0.15995 0.15997 0.16000 0.16000 0.16000 0.16002 0.16006 0.16021 0.16036 0.16076 0.16098 0.16700 0.18230 0.18551 0.18633 0.19734 0.22051 0.22491 0.23071 0.24351 0.24480 0.24688 0.24986 0.24993 0.24997 0.25027 0.25139 0.25428 0.25626 0.27552 0.28293 0.28652 0.28931 0.30023 0.30830 0.31309 0.31602 0.32115 0.32592 0.32761 0.33187 0.33682 0.34067 0.34260 0.34279 0.34365 0.34404 0.34426 0.34477 0.34496 0.34507 0.34548 0.34563 0.34583 0.34614 0.34652 0.34694 0.34705 0.34728 0.34817 0.34825 0.34902 0.34980 0.35191 0.35204 0.35299 0.35521 0.35539 0.35674 0.36189 0.37967 0.43035 0.45478 0.46288 0.55214 0.57416 0.61046 1.04606 1.05464 1.07902 -1.91160077e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A89 A90 A91 A92 A93 A94 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56565 2.73428 2.28970 2.28107 2.28137 2.69283 2.66067 2.66005 2.85330 2.89713 2.86780 2.86948 2.89915 2.79291 2.04786 2.79307 2.04678 2.06925 2.05834 2.06868 2.06154 2.06762 2.06855 2.53414 2.05407 2.85058 2.84803 2.05796 2.05818 2.07234 2.07231 2.06379 2.07161 2.07186 2.05865 2.53347 2.81945 2.82654 2.81924 2.82641 2.91246 2.07381 2.06760 2.91259 2.07388 2.06763 2.90923 2.06539 2.07166 2.06537 2.07159 2.01161 2.17412 2.17269 1.92530 2.05789 2.09444 2.09389 2.02227 1.97351 2.16107 1.97215 2.09072 1.94930 2.02660 2.12706 2.01604 2.06825 2.04407 1.99134 1.93020 1.95847 1.90948 1.88759 1.88181 1.89435 1.97075 1.92045 1.92247 1.88087 1.88232 1.88439 2.21653 2.02000 2.04664 2.13754 1.93488 2.21077 2.10893 2.18041 1.99384 1.87845 1.91046 1.91076 1.91445 1.91439 1.93445 1.93441 1.93315 1.95738 1.85973 1.88795 1.88768 1.92433 1.92481 1.98441 1.85937 1.88249 1.88355 2.18280 1.90106 2.19928 2.18286 1.90109 2.19924 1.91511 1.90212 1.92022 1.93311 1.94661 1.84527 1.91458 1.90313 1.91974 1.93241 1.94698 1.84565 1.95161 1.91720 1.90158 1.92417 1.90283 1.86417 1.95132 1.91712 1.90155 1.92416 1.90311 1.86433 2.18918 2.24571 1.84820 2.18913 2.24562 1.84842 -0.00083 3.14051 3.13265 1.05294 -1.07073 1.48937 -2.71665 -0.58812 -1.47720 0.59996 2.72850 0.13159 -3.02357 3.11953 -0.03563 -0.12428 3.02289 -3.11237 0.03479 -2.47100 0.13487 0.05763 2.66350 -0.01365 2.53513 -2.48296 0.06582 -2.67755 -0.56821 1.53538 -1.45037 0.65897 2.76256 1.03630 -3.13755 -1.03396 0.65584 2.75804 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0.00001 -0.00012 -0.00009 0.00048 0.00052 0.00048 -0.00020 -0.00020 -0.00022 0.00017 0.00017 0.00015 0.00028 0.00022 -0.00005 -0.00011 -0.00020 -0.00024 0.00013 0.00009 -0.00012 -0.00011 -0.00002 -0.00001 0.00009 0.00001 0.00013 0.00004 0.00027 0.00026 0.00027 0.00020 0.00019 0.00021 0.00017 0.00016 0.00017 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 0.00002 0.00003 0.00002 0.00006 0.00001 0.00006 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00039 -0.00036 -0.00037 -0.00034 -0.00031 -0.00028 0.00004 0.00000 0.00005 0.00001 -0.00014 -0.00014 -0.00013 -0.00010 -0.00010 -0.00010 0.00015 0.00015 0.00015 0.00010 0.00011 0.00011 -0.00002 -0.00004 -0.00002 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00009 0.00003 0.00009 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 -0.00007 -0.00003 -0.00009 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 2.56570 2.73422 2.28969 2.28107 2.28137 2.69287 2.66066 2.66004 2.85332 2.89715 2.86781 2.86945 2.89913 2.79291 2.04786 2.79303 2.04679 2.06925 2.05833 2.06867 2.06154 2.06762 2.06855 2.53412 2.05407 2.85059 2.84803 2.05796 2.05817 2.07233 2.07230 2.06378 2.07160 2.07186 2.05865 2.53346 2.81945 2.82652 2.81924 2.82640 2.91246 2.07380 2.06760 2.91259 2.07388 2.06763 2.90924 2.06538 2.07165 2.06536 2.07159 2.01162 2.17410 2.17267 1.92528 2.05785 2.09450 2.09381 2.02229 1.97354 2.16105 1.97216 2.09068 1.94931 2.02661 2.12703 2.01604 2.06829 2.04407 1.99132 1.93019 1.95846 1.90948 1.88759 1.88181 1.89436 1.97074 1.92045 1.92246 1.88088 1.88232 1.88439 2.21651 2.02000 2.04665 2.13753 1.93486 2.21079 2.10894 2.18040 1.99384 1.87845 1.91048 1.91079 1.91441 1.91437 1.93446 1.93440 1.93315 1.95737 1.85974 1.88795 1.88769 1.92432 1.92481 1.98439 1.85938 1.88250 1.88357 2.18279 1.90106 2.19928 2.18286 1.90108 2.19924 1.91511 1.90212 1.92022 1.93310 1.94661 1.84528 1.91458 1.90313 1.91974 1.93241 1.94697 1.84566 1.95161 1.91720 1.90158 1.92417 1.90283 1.86418 1.95132 1.91712 1.90155 1.92415 1.90311 1.86434 2.18918 2.24571 1.84821 2.18913 2.24562 1.84842 -0.00095 3.14043 3.13313 1.05346 -1.07025 1.48917 -2.71685 -0.58834 -1.47703 0.60014 2.72864 0.13187 -3.02336 3.11948 -0.03574 -0.12447 3.02265 -3.11224 0.03488 -2.47112 0.13476 0.05761 2.66349 -0.01355 2.53514 -2.48283 0.06586 -2.67728 -0.56795 1.53565 -1.45017 0.65916 2.76277 1.03647 -3.13739 -1.03378 0.65579 2.75800 -1.44970 -0.55630 1.54591 -2.66178 -3.07121 -0.96900 1.10649 2.33214 -0.16599 -0.12299 -2.62112 2.51529 -0.63301 -2.50177 0.63311 -0.07556 3.05932 2.32852 -0.81331 -2.74454 0.39682 -0.22781 2.91355 3.13800 -0.00190 0.00321 -3.13669 2.11505 -2.10772 0.00305 -1.02807 1.03235 -3.14006 2.12061 -2.11401 0.00417 -1.01939 1.02917 -3.13583 -0.01588 3.12972 3.13608 -0.00151 -0.24369 1.87576 -2.39166 2.88578 -1.27795 0.73781 -3.13326 0.02256 0.01882 -3.10855 -0.24657 1.87234 -2.39432 2.89034 -1.27393 0.74259 3.12727 -0.02009 -0.01027 3.12555 0.76182 2.90403 -1.34268 -1.33893 0.80328 2.83975 2.89415 -1.24683 0.78965 0.76449 2.90643 -1.34015 -1.33673 0.80521 2.84181 2.89608 -1.24516 0.79144 -1.06898 3.07628 1.03476 3.07597 0.93805 -1.10348 1.03480 -1.10313 3.13853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.001066 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.557890e-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 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3577 1.4469 1.2117 1.2071 1.2072 1.425 1.408 1.4076 1.5099 1.5331 1.5176 1.5185 1.5342 1.4779 1.0837 1.478 1.0831 1.095 1.0892 1.0947 1.0909 1.0941 1.0946 1.341 1.087 1.5085 1.5071 1.089 1.0891 1.0966 1.0966 1.0921 1.0962 1.0964 1.0894 1.3407 1.492 1.4957 1.4919 1.4957 1.5412 1.0974 1.0941 1.5413 1.0975 1.0941 1.5395 1.093 1.0963 1.0929 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 115.257 124.568 124.4858 110.3113 117.9083 120.0025 119.971 115.8675 113.0737 123.8204 112.9959 119.7893 111.6864 116.1155 121.8718 115.5107 118.5022 117.1164 114.0951 110.5925 112.212 109.4049 108.1511 107.8198 108.5383 112.9154 110.0335 110.1495 107.7658 107.8488 107.9674 126.9976 115.7374 117.264 122.4721 110.8603 126.6676 120.8329 124.9285 114.2385 107.6272 109.4615 109.4787 109.6901 109.6864 110.8358 110.8335 110.7611 112.1495 106.5547 108.1716 108.1561 110.2559 110.2837 113.6981 106.534 107.859 107.9196 125.0649 108.9227 126.0094 125.0684 108.9242 126.007 109.7278 108.9835 110.0208 110.7589 111.5326 105.7261 109.6975 109.0412 109.9931 110.7188 111.5537 105.7481 111.8193 109.8475 108.9527 110.2469 109.0241 106.8088 111.8025 109.8429 108.9508 110.246 109.0403 106.8181 125.4308 128.6699 105.894 125.4278 128.6648 105.9065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.0476 179.9381 179.4878 60.329 -61.3481 85.3346 -155.6527 -33.6967 -84.6373 34.3754 156.3313 7.5395 -173.238 178.736 -2.0415 -7.1205 173.1987 -178.3257 1.9934 -141.5779 7.7275 3.3018 152.6072 -0.7818 145.2525 -142.2631 3.7711 -153.4122 -32.556 87.9709 -83.1 37.7561 158.2831 59.3756 -179.7682 -59.2413 37.5767 158.0242 -83.0588 -31.8707 88.5768 -152.5062 -175.9685 -55.521 63.396 133.6182 -9.5111 -7.0501 -150.1794 144.1159 -36.2685 -143.3399 36.2757 -4.3286 175.287 133.4365 -46.5786 -157.2295 22.7554 -13.0349 166.95 179.7916 -0.109 0.1812 -179.7194 121.1914 -120.7555 0.1826 -58.898 59.1551 -179.9068 121.4938 -121.1325 0.2302 -58.4126 58.9611 -179.6762 -0.9084 179.3218 179.6853 -0.0844 -13.9625 107.4739 -137.0324 165.3431 -73.2204 42.2733 -179.524 1.2874 1.0767 -178.1119 -14.1293 107.2753 -137.187 165.6014 -72.9939 42.5437 179.1837 -1.1493 -0.5833 179.0836 43.6484 166.3882 -76.931 -76.7159 46.024 162.7047 165.8221 -71.4381 45.2427 43.803 166.527 -76.7847 -76.5879 46.1361 162.8244 165.9349 -71.3411 45.3472 -61.2475 176.2583 59.288 176.2403 53.7461 -63.2242 59.2903 -63.2039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480289607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2237,.7261,.0114;-1.7511,2.0533,-.9291;2.2727,-.2893,-2.1382;2.452,1.764,1.9194;2.048,.9589,-.2078;-3.7308,.4948,.9341;-3.7786,-.098,-.441;-2.4397,.084,.251;-4.0909,1.9516,1.096;-4.1406,-.3415,2.1236;-4.2799,-1.4576,-.7099;-1.4814,1.0686,-.2916;-5.0651,-1.8395,-1.7199;.8014,1.5829,-.477;-5.4965,-3.27,-1.8541;-5.5876,-.9318,-2.7917;3.8575,-.4588,-.3185;3.9082,.1388,.8716;4.8513,-1.4362,-.8277;4.9565,-.0906,1.8975;6.1053,-1.3918,.0481;5.7595,-1.3425,1.5369;2.6555,.0264,-1.0471;2.7461,1.0605,.9944;-3.9544,.6326,-1.2226;-1.9773,-.8138,.6458;-3.5704,2.3891,1.9503;-3.8545,2.5485,.2193;-5.1626,2.041,1.2832;-3.8114,-1.3773,2.054;-3.7181,.0726,3.0405;-5.2267,-.3477,2.2299;-3.9713,-2.2252,-.0065;.7645,2.5487,.0274;.7001,1.7344,-1.5515;-6.5858,-3.3561,-1.8271;-5.1748,-3.6897,-2.8106;-5.0922,-3.8979,-1.061;-5.2636,-1.2754,-3.7771;-6.6803,-.942,-2.8038;-5.2713,.1029,-2.6844;4.4088,-2.4376,-.8245;5.0914,-1.2238,-1.8719;5.6084,.7873,1.9515;4.5041,-.1833,2.8873;6.7348,-2.2574,-.163;6.6946,-.5084,-.2144;6.6714,-1.3807,2.1347;5.1781,-2.2305,1.8016; 0.000000 2.231328 0.000000 3.447294 4.810499 0.000000 3.446320 5.085579 4.551070 0.000000 2.294064 4.018788 2.309806 2.310011 0.000000 3.633779 3.133644 6.789365 6.388123 5.908719 0.000000 3.677100 2.996240 6.287739 6.917995 5.926249 1.498160 0.000000 2.319555 2.396840 5.296659 5.434572 4.595123 1.517273 1.518079 0.000000 4.199224 3.096168 7.481821 6.597128 6.353802 1.509424 2.580897 2.632171 0.000000 4.576374 4.556756 7.700383 6.923635 6.739767 1.510729 2.601429 2.565301 2.513346 0.000000 4.662798 4.332406 6.807528 7.912676 6.792210 2.610704 1.473780 2.585781 3.862601 3.048528 0.000000 1.338245 1.203671 4.398542 4.565498 3.532071 2.625113 2.580763 1.477176 3.084606 3.859130 3.793171 0.000000 5.746246 5.173289 7.511494 9.096003 7.791947 3.777985 2.514700 3.804923 4.821997 4.227463 1.335149 4.831174 0.000000 1.422483 2.634475 2.903414 2.915503 1.419837 4.869847 4.878823 3.644336 5.152128 5.906731 5.926092 2.347326 6.904633 0.000000 6.873931 6.574307 8.326243 10.136988 8.804163 5.006467 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11.328827 8.401875 12.257933 6.301433 13.030726 12.818757 2.855369 3.075383 2.162091 2.775704 1.096273 2.161515 4.183358 4.443302 10.944015 8.820996 10.648027 10.841316 12.095594 10.824330 10.720983 12.123398 11.166277 6.730526 6.602568 14.093822 13.003024 12.770394 12.790675 13.890529 12.414584 3.063756 2.430949 2.749465 3.823330 1.757652 0.000000 7.543247 9.612222 6.272912 5.299118 5.722129 10.552532 10.966299 9.462854 11.059195 10.725386 11.591341 8.883093 12.677206 7.112035 13.384639 13.458524 3.868721 3.416283 3.497081 2.171096 2.174653 1.092945 5.345613 4.784810 11.433880 8.894900 10.534597 11.123476 12.093623 10.482796 10.225488 11.796296 11.239622 7.440274 7.730930 14.413723 13.513890 12.953020 13.594741 14.481555 13.103509 3.890038 4.335465 2.437308 2.603593 2.476032 2.518593 0.000000 6.420632 8.613330 5.298007 4.857432 4.923266 9.282323 9.621241 8.154565 9.966334 9.380172 10.112784 7.748996 11.182472 6.256819 11.798505 12.053623 3.073907 2.853527 2.776197 2.162103 2.161699 1.096240 4.443873 4.183534 10.174121 7.473999 9.536583 10.102066 10.984979 9.026328 8.962250 10.453314 9.690908 6.761896 6.887548 12.830469 11.924011 11.317658 12.188599 13.069269 11.788711 2.752082 3.823890 3.063656 2.431877 2.518969 3.062447 1.757723 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1204,-.4043,-.4787;1.72,-.9881,-1.9546;-2.1722,2.068,-1.3273;-2.732,-2.3491,-.2405;-2.1317,-.2345,-1.0004;3.3785,-1.5511,.6721;3.7966,-.2342,.0632;2.3102,-.5066,.3282;3.5168,-2.8017,-.1764;3.6014,-1.8083,2.1519;4.4921,.834,.8113;1.4054,-.6676,-.8293;5.4413,1.6588,.3454;-.8491,-.5325,-1.5451;6.0576,2.7092,1.2355;5.9847,1.6424,-1.0602;-3.9405,.9094,-.11;-4.1046,-.3828,.2071;-4.8909,2.0052,.2394;-5.2552,-.9366,.9786;-6.2331,1.4029,.6986;-6.0294,.2126,1.6534;-2.6656,1.0624,-.8771;-2.9496,-1.1652,-.3322;4.0363,-.3122,-.9907;1.8596,-.004,1.1753;2.7947,-3.5624,.1382;3.3582,-2.6006,-1.2351;4.5206,-3.2192,-.048;3.4329,-.9232,2.767;2.9236,-2.5925,2.5024;4.6279,-2.1469,2.3253;4.189,.9586,1.8477;-.8394,-1.5536,-1.9236;-.6133,.1766,-2.3375;7.1426,2.569,1.3106;5.9001,3.7118,.82;5.6409,2.6898,2.2448;5.8326,2.6175,-1.5373;7.0669,1.4668,-1.0473;5.5298,.8843,-1.6967;-4.4492,2.6212,1.033;-5.0226,2.6739,-.6165;-5.9076,-1.4962,.2963;-4.8976,-1.6655,1.7121;-6.8407,2.1738,1.1794;-6.7908,1.0632,-.182;-6.9944,-.152,2.0146;-5.4691,.5513,2.5327; 0.4503182 0.0903934 0.0847978 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 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= 678 RedAO= T EigKep= 2.05D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.81D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 -9.07031102e-01 6.30502063e-01 1.03688942e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 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 0.006029232 -0.010282618 0.007049190 -0.003761164 0.011820346 -0.007600413 -0.006209754 -0.003664695 -0.014925991 -0.004904194 0.009832762 0.012052917 -0.004922410 0.004223309 -0.001992909 -0.003342230 0.002686815 0.005003499 -0.006000092 -0.001534107 -0.007326785 0.009057897 -0.002745106 0.000853648 -0.000823405 0.004135551 -0.000193474 -0.000401942 -0.002826277 0.003362276 0.002242284 -0.000711260 0.002345311 -0.009842561 -0.005662507 0.002860506 -0.000854292 -0.000805062 -0.001204790 0.005547160 0.010790610 -0.005510232 -0.000511220 -0.003372469 0.000234309 -0.000721403 0.003075668 -0.001938776 0.000731485 -0.003205385 -0.003698639 0.001461110 0.001543678 0.004572750 0.000293316 -0.001279369 -0.003366479 -0.000183368 0.001408896 0.003121464 0.004299811 -0.001910971 -0.001180141 0.003214800 -0.002513437 0.003156594 0.006454682 -0.001905548 0.004589963 0.005992215 -0.005051976 -0.001568428 0.001123614 0.000390549 0.000650718 0.000785633 0.000901009 -0.000547915 0.001203530 0.000637991 0.001790500 0.001761912 0.000035965 -0.001884199 -0.002251120 -0.000243366 0.000587019 0.000423144 -0.001215214 -0.000529571 0.000845015 0.001248578 0.001613795 -0.002235146 0.000276333 -0.000053046 0.000357214 -0.000152590 0.000771976 -0.001162890 -0.000541845 0.001609136 -0.001608337 -0.001679917 -0.000289845 -0.002501045 0.000118163 -0.000243493 0.000600604 -0.000598655 -0.002357324 0.000822408 -0.000969404 0.001527468 0.000649522 -0.001175591 -0.002062668 -0.002423106 -0.000443235 0.000060885 0.000655285 0.001477709 0.000443848 -0.000941151 -0.001490495 0.000088986 -0.000505284 0.000349668 -0.001490066 0.000869835 0.001555660 -0.000055185 -0.001046460 0.000548489 0.001153787 0.001026290 -0.001269991 -0.000316102 0.000628629 0.001674493 -0.000190400 0.001327718 -0.000166489 0.001016525 -0.001251768 -0.001314661 0.000009804 0.014925991 0.003652181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.08987748930 -1095.08988191002 -0.000004420720 -1095.08988188471 0.000000025307 -1095.08988196078 -0.000000076065 -1095.08988196560 -0.000000004822 -1095.08988196628 -0.000000000675 -1095.08988196631 -0.000000000034 -1095.08988196633 -0.000000000016 -1095.08988196636 -0.000000000033 -1095.08988197 9 1.090450720180e+03 -6.583356514531e+03 2.382165831275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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) PT157300.700S 2024-10-10T02:14:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N 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 -0.018745 -0.269910 -0.287618 -0.289061 0.188781 0.256467 0.547848 -0.176899 -0.542295 -0.541081 -0.019435 -0.096265 0.061596 -0.369618 -0.617277 -0.725617 0.606145 0.676069 -0.697323 -0.673124 -0.278584 -0.310187 -0.153311 -0.122634 0.141917 0.157281 0.140412 0.169693 0.140082 0.125107 0.147692 0.144798 0.088019 0.200271 0.203665 0.144263 0.142937 0.132069 0.147497 0.146399 0.135655 0.180453 0.180209 0.179505 0.182457 0.152929 0.157131 0.153664 0.157976 -0.00000 -19.17166 -19.13469 -19.13461 -19.11071 -14.37150 -10.30664 -10.30660 -10.30410 -10.27492 -10.21424 -10.21343 -10.20193 -10.19740 -10.19735 -10.19013 -10.18955 -10.18934 -10.18714 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4.29421 4.30630 4.40185 4.46457 4.56295 4.59309 4.95742 5.01840 5.05433 5.07205 5.07795 5.11241 5.24644 5.28192 5.29290 5.40496 5.65800 5.75397 5.79842 5.89238 23.63723 23.69170 23.80565 23.81969 23.84778 23.85584 23.86941 23.88582 23.88754 23.91350 23.92968 23.93361 23.93822 23.96852 23.98702 23.99227 24.01163 24.19343 24.25037 35.54675 49.92452 50.00572 50.03427 50.07237 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 49 O O O O N 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 -0.025433 -0.264409 -0.286044 -0.288470 0.189470 0.254145 0.531149 -0.157267 -0.540082 -0.517157 -0.084212 -0.200013 0.128568 -0.309627 -0.610729 -0.725724 0.628158 0.658156 -0.692882 -0.689712 -0.278529 -0.302881 -0.150102 -0.139017 0.143054 0.158994 0.140695 0.168109 0.141930 0.126371 0.149886 0.146715 0.088847 0.198951 0.203299 0.144421 0.143947 0.133516 0.147385 0.146867 0.138405 0.181611 0.181129 0.180407 0.183210 0.153978 0.157740 0.154573 0.158601 -0.00000 -9.66816049e-01 4.30221534e-01 1.12173564e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4574 1.0935 2.8512 3.9197 -111.8991 -153.8412 -145.3670 -2.7531 -1.1438 1.4524 25.1366 -16.8054 -8.3313 -2.7531 -1.1438 1.4524 -129.9101 5.5228 -1.1589 21.1328 37.9965 20.2148 -19.6844 -1.4209 9.7041 -13.5660 -13483.6727 -2289.4826 -1226.1120 1.9123 -179.5746 -54.0333 11.9948 20.9277 1.0862 -2756.9521 -2625.3961 -579.3873 -3.1424 -30.3178 25.8498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.089882 3.189E-9 5.85E-6 18.4867984,-8.3581563,-10.1286421,-0.4222771,3.1697365,-3.2582446 C01 [X(C19H25N1O4)] 0.9409687 -1.0563898 0.6137859 0.000018980 -0.000003536 0.000012123 0.000005502 -0.000019718 0.000008831 0.000006004 0.000003840 0.000007021 0.000003925 -0.000005868 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2143,.5282,-.1841;-1.7789,1.9161,-1.0228;2.4187,-.5053,-2.2059;2.3513,1.851,1.7245;2.0695,.8785,-.3693;-3.656,.3732,.9928;-3.8668,-.1381,-.4122;-2.4459,-.0695,.1621;-3.8966,1.8484,1.2554;-4.0017,-.5069,2.1809;-4.4684,-1.4505,-.7284;-1.4976,.9056,-.4164;-5.2758,-1.7409,-1.759;.7963,1.4183,-.7132;-5.8101,-3.1382,-1.9527;-5.7279,-.755,-2.8054;3.9481,-.4779,-.3057;3.9288,.212,.8436;5.0045,-1.4542,-.7018;4.9503,.1038,1.9255;6.2294,-1.298,.2205;5.8187,-1.1488,1.6967;2.753,-.0968,-1.1204;2.7209,1.0939,.8598;-4.048,.6547,-1.1285;-1.9897,-1.0043,.4639;-3.2966,2.1912,2.1049;-3.648,2.466,.3933;-4.9508,2.0063,1.5044;-3.7624,-1.5582,2.0147;-3.4507,-.175,3.0661;-5.0712,-.4374,2.4032;-4.2176,-2.2608,-.0486;.6824,2.4041,-.2646;.7013,1.4725,-1.7968;-6.9067,-3.1409,-1.9461;-5.5025,-3.5406,-2.9253;-5.4631,-3.8231,-1.1759;-5.4251,-1.0946,-3.8028;-6.8222,-.6885,-2.8173;-5.3325,.2497,-2.6603;4.5948,-2.4701,-.6357;5.2724,-1.3103,-1.7529;5.5689,1.0103,1.9258;4.459,.0792,2.9028;6.8974,-2.1544,.0984;6.7941,-.4094,-.0849;6.7059,-1.1066,2.3337;5.2513,-2.0359,2.0015; Gaussian 16 GINC-BELVIS10 APULGAR Optimization Tetramethrin_RR CONF169 gas EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2143,.5282,-.1841;-1.7789,1.9161,-1.0228;2.4187,-.5053,-2.2059;2.3513,1.851,1.7245;2.0695,.8785,-.3693;-3.656,.3732,.9928;-3.8668,-.1381,-.4122;-2.4459,-.0695,.1621;-3.8966,1.8484,1.2554;-4.0017,-.5069,2.1809;-4.4684,-1.4505,-.7284;-1.4976,.9056,-.4164;-5.2758,-1.7409,-1.759;.7963,1.4183,-.7132;-5.8101,-3.1382,-1.9527;-5.7279,-.755,-2.8054;3.9481,-.4779,-.3057;3.9288,.212,.8436;5.0045,-1.4542,-.7018;4.9503,.1038,1.9255;6.2294,-1.298,.2205;5.8187,-1.1488,1.6967;2.753,-.0968,-1.1204;2.7209,1.0939,.8598;-4.048,.6547,-1.1285;-1.9897,-1.0043,.4639;-3.2966,2.1912,2.1049;-3.648,2.466,.3933;-4.9508,2.0063,1.5044;-3.7624,-1.5582,2.0147;-3.4507,-.175,3.0661;-5.0712,-.4374,2.4032;-4.2176,-2.2608,-.0486;.6824,2.4041,-.2646;.7013,1.4725,-1.7968;-6.9067,-3.1409,-1.9461;-5.5025,-3.5406,-2.9253;-5.4631,-3.8231,-1.1759;-5.4251,-1.0946,-3.8028;-6.8222,-.6885,-2.8173;-5.3325,.2497,-2.6603;4.5948,-2.4701,-.6357;5.2724,-1.3103,-1.7529;5.5689,1.0103,1.9258;4.459,.0792,2.9028;6.8974,-2.1544,.0984;6.7941,-.4094,-.0849;6.7059,-1.1066,2.3337;5.2513,-2.0359,2.0015; Optimization Tetramethrin_RR CONF169 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 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3577 1.4469 1.2117 1.2071 1.2072 1.425 1.408 1.4076 1.5099 1.5331 1.5176 1.5185 1.5342 1.4779 1.0837 1.478 1.0831 1.095 1.0892 1.0947 1.0909 1.0941 1.0946 1.341 1.087 1.5085 1.5071 1.089 1.0891 1.0966 1.0966 1.0921 1.0962 1.0964 1.0894 1.3407 1.492 1.4957 1.4919 1.4957 1.5412 1.0974 1.0941 1.5413 1.0975 1.0941 1.5395 1.093 1.0963 1.0929 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 115.257 124.568 124.4858 110.3113 117.9083 120.0025 119.971 115.8675 113.0737 123.8204 112.9959 119.7893 111.6864 116.1155 121.8718 115.5107 118.5022 117.1164 114.0951 110.5925 112.212 109.4049 108.1511 107.8198 108.5383 112.9154 110.0335 110.1495 107.7658 107.8488 107.9674 126.9976 115.7374 117.264 122.4721 110.8603 126.6676 120.8329 124.9285 114.2385 107.6272 109.4615 109.4787 109.6901 109.6864 110.8358 110.8335 110.7611 112.1495 106.5547 108.1716 108.1561 110.2559 110.2837 113.6981 106.534 107.859 107.9196 125.0649 108.9227 126.0094 125.0684 108.9242 126.007 109.7278 108.9835 110.0208 110.7589 111.5326 105.7261 109.6975 109.0412 109.9931 110.7188 111.5537 105.7481 111.8193 109.8475 108.9527 110.2469 109.0241 106.8088 111.8025 109.8429 108.9508 110.246 109.0403 106.8181 125.4308 128.6699 105.894 125.4278 128.6648 105.9065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.0476 179.9381 179.4878 60.329 -61.3481 85.3346 -155.6527 -33.6967 -84.6373 34.3754 156.3313 7.5395 -173.238 178.736 -2.0415 -7.1205 173.1987 -178.3257 1.9934 -141.5779 7.7275 3.3018 152.6072 -0.7818 145.2525 -142.2631 3.7711 -153.4122 -32.556 87.9709 -83.1 37.7561 158.2831 59.3756 -179.7682 -59.2413 37.5767 158.0242 -83.0588 -31.8707 88.5768 -152.5062 -175.9685 -55.521 63.396 133.6182 -9.5111 -7.0501 -150.1794 144.1159 -36.2685 -143.3399 36.2757 -4.3286 175.287 133.4365 -46.5786 -157.2295 22.7554 -13.0349 166.95 179.7916 -0.109 0.1812 -179.7194 121.1914 -120.7555 0.1826 -58.898 59.1551 -179.9068 121.4938 -121.1325 0.2302 -58.4126 58.9611 -179.6762 -0.9084 179.3218 179.6853 -0.0844 -13.9625 107.4739 -137.0324 165.3431 -73.2204 42.2733 -179.524 1.2874 1.0767 -178.1119 -14.1293 107.2753 -137.187 165.6014 -72.9939 42.5437 179.1837 -1.1493 -0.5833 179.0836 43.6484 166.3882 -76.931 -76.7159 46.024 162.7047 165.8221 -71.4381 45.2427 43.803 166.527 -76.7847 -76.5879 46.1361 162.8244 165.9349 -71.3411 45.3472 -61.2475 176.2583 59.288 176.2403 53.7461 -63.2242 59.2903 -63.2039 179.8258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00112 0.00179 0.00185 0.00227 0.00244 0.00258 0.00272 0.00305 0.00421 0.00428 0.00768 0.00818 0.01253 0.01363 0.01448 0.01814 0.01884 0.01945 0.02091 0.02140 0.02345 0.02447 0.02537 0.02845 0.02911 0.03477 0.03874 0.03938 0.04050 0.04096 0.04336 0.04437 0.04552 0.04587 0.04609 0.04665 0.04742 0.05122 0.05530 0.05553 0.05637 0.05745 0.05842 0.06001 0.06099 0.06263 0.06443 0.07003 0.07178 0.07640 0.08027 0.08174 0.08533 0.09554 0.09934 0.10036 0.10381 0.11941 0.12040 0.12095 0.12354 0.12554 0.13046 0.13441 0.13729 0.14029 0.14128 0.14398 0.14610 0.14655 0.14733 0.15029 0.15726 0.15876 0.16036 0.17117 0.17472 0.18227 0.18853 0.19040 0.20524 0.20829 0.20933 0.21240 0.21785 0.22195 0.22922 0.23540 0.24189 0.24427 0.25167 0.25253 0.25351 0.25791 0.26070 0.27270 0.29773 0.29928 0.30056 0.30308 0.31489 0.31580 0.31734 0.31916 0.32164 0.32206 0.32243 0.32361 0.32380 0.32487 0.32627 0.32743 0.32913 0.33291 0.33336 0.33412 0.33513 0.33515 0.33681 0.33711 0.33875 0.34057 0.34091 0.34171 0.34248 0.34357 0.34728 0.34929 0.35053 0.35341 0.35509 0.37093 0.38132 0.39969 0.44131 0.50174 0.61500 0.83581 0.84452 0.85822 Angle between quadratic step and forces= 75.55 degrees. 1 2 0.00058765 0.00000029 0.00000008 0.00000001 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 R50 R51 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 A89 A90 A91 A92 A93 A94 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56565 2.73428 2.28970 2.28107 2.28137 2.69283 2.66067 2.66005 2.85330 2.89713 2.86780 2.86948 2.89915 2.79291 2.04786 2.79307 2.04678 2.06925 2.05834 2.06868 2.06154 2.06762 2.06855 2.53414 2.05407 2.85058 2.84803 2.05796 2.05818 2.07234 2.07231 2.06379 2.07161 2.07186 2.05865 2.53347 2.81945 2.82654 2.81924 2.82641 2.91246 2.07381 2.06760 2.91259 2.07388 2.06763 2.90923 2.06539 2.07166 2.06537 2.07159 2.01161 2.17412 2.17269 1.92530 2.05789 2.09444 2.09389 2.02227 1.97351 2.16107 1.97215 2.09072 1.94930 2.02660 2.12706 2.01604 2.06825 2.04407 1.99134 1.93020 1.95847 1.90948 1.88759 1.88181 1.89435 1.97075 1.92045 1.92247 1.88087 1.88232 1.88439 2.21653 2.02000 2.04664 2.13754 1.93488 2.21077 2.10893 2.18041 1.99384 1.87845 1.91046 1.91076 1.91445 1.91439 1.93445 1.93441 1.93315 1.95738 1.85973 1.88795 1.88768 1.92433 1.92481 1.98441 1.85937 1.88249 1.88355 2.18280 1.90106 2.19928 2.18286 1.90109 2.19924 1.91511 1.90212 1.92022 1.93311 1.94661 1.84527 1.91458 1.90313 1.91974 1.93241 1.94698 1.84565 1.95161 1.91720 1.90158 1.92417 1.90283 1.86417 1.95132 1.91712 1.90155 1.92416 1.90311 1.86433 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10.055346 10.182303 8.762004 10.653882 10.447161 10.740897 8.060280 11.682594 6.145569 12.371636 12.346144 2.480669 2.821513 1.541206 2.551106 0.000000 6.538136 8.632150 5.215831 4.585023 4.736576 9.621965 9.963882 8.474870 10.176656 9.853235 10.573432 7.887639 11.635289 6.133674 12.349263 12.399524 2.821186 2.480175 2.551301 1.541275 1.539500 0.000000 3.173632 4.959777 1.207089 3.471042 1.407964 6.764714 6.657722 5.354777 7.324223 7.529411 7.357663 4.423561 8.220215 2.507918 9.125186 8.671669 1.495740 2.309801 2.662196 3.761123 3.914885 4.294364 0.000000 3.166249 4.946600 3.470924 1.207250 1.407636 6.418869 6.821577 5.341880 6.672063 7.035669 7.789904 4.411381 8.879228 2.506683 9.929651 9.393304 2.309768 1.495674 3.761148 2.662012 4.294086 3.914912 2.310784 0.000000 3.950296 2.598268 6.657646 7.107826 6.168480 2.175457 1.083682 2.180993 2.670345 3.507642 2.183734 2.659726 2.764768 4.921679 4.262683 2.760712 8.117684 8.228859 9.304703 9.518378 10.547831 10.420453 6.842349 7.068502 0.000000 2.433239 3.283897 5.177942 5.346602 4.551568 2.225713 2.245343 1.083112 3.521432 2.691378 2.786524 2.159818 4.035104 3.875139 4.998863 4.972389 6.010561 6.054110 7.104995 7.178302 8.227927 7.906456 5.082002 5.171935 3.086181 0.000000 4.183998 3.487392 7.649780 5.670962 6.053144 2.161244 3.476529 3.099795 1.094998 2.789701 4.760483 3.353565 5.857285 5.029053 7.154277 6.221103 8.088347 7.597041 9.490836 8.508904 10.318441 9.716573 7.227374 6.242203 3.657862 3.822576 0.000000 3.984838 2.408616 7.238074 6.175953 5.982652 2.176971 2.734566 2.815524 1.089225 3.486929 4.155721 2.777566 4.997983 4.698345 6.448654 4.993242 8.176581 7.917819 9.562122 9.047607 10.571698 10.216899 7.059174 6.531742 2.399280 3.846829 1.768768 0.000000 5.241204 4.056579 8.624612 7.307079 7.353069 2.145995 3.073532 3.519260 1.094699 2.770341 4.143342 4.101900 4.979636 6.188130 6.257457 5.177169 9.414787 9.083147 10.768066 10.091029 11.728731 11.223823 8.405980 7.752611 3.094168 4.349086 1.769475 1.772845 0.000000 4.666525 5.023103 7.558276 7.005966 6.755142 2.187658 2.813778 2.716882 3.492745 1.090922 2.834515 4.136352 4.069938 6.089534 4.735997 5.267040 8.124174 7.978638 9.178721 8.870207 10.154870 9.595076 7.376585 7.099275 3.854593 2.419492 3.779251 4.340037 3.791894 0.000000 4.640334 4.887441 7.896403 6.290334 6.586743 2.154336 3.503246 3.074710 2.751613 1.094139 4.130403 4.136439 5.391088 5.904151 6.287674 6.324239 8.136545 7.716639 9.344792 8.482692 10.151985 9.420512 7.484553 6.675831 4.317320 3.097343 2.558601 3.762638 3.073634 1.765124 0.000000 5.587144 5.302440 8.794741 7.796879 7.772309 2.156173 3.076749 3.471343 2.814579 1.094632 3.346090 4.745976 4.366304 6.898083 5.178226 5.259410 9.417432 9.157207 10.592282 10.047502 11.541599 10.936005 8.587770 8.089745 3.835643 3.684834 3.185485 3.807156 2.606495 1.766455 1.770386 0.000000 4.880888 4.933838 7.195540 7.949899 7.034616 2.887522 2.181979 2.825811 4.323064 2.844945 1.086966 4.190356 2.077318 6.254330 2.632726 3.485400 8.361990 8.560037 9.280360 9.671549 10.494683 10.247439 7.377018 7.760250 3.113641 2.608612 5.030484 4.781423 4.599732 2.226709 3.826213 3.172543 0.000000 2.080750 2.621322 3.904841 2.654694 2.064528 4.952528 5.213471 4.010845 4.856578 6.032840 6.450145 2.649783 7.410425 1.089023 8.701686 7.584721 4.355708 4.070919 5.810152 5.320027 6.686502 6.546079 3.357634 2.671373 5.116976 4.391844 4.636041 4.380603 5.917843 6.375804 5.901537 6.949496 6.768883 0.000000 2.081053 2.635798 2.651090 3.907067 2.064571 5.289277 5.037765 4.014942 5.531526 6.469799 6.034207 2.657477 6.786219 1.089140 7.980024 6.878491 4.070501 4.356315 5.318082 5.812324 6.504202 6.727830 2.670089 3.358522 4.865303 4.299650 5.632365 4.969967 6.567289 6.605813 6.603130 7.389835 6.417849 1.793312 0.000000 7.832908 7.260818 9.694139 11.140094 9.960611 5.617152 4.539839 5.811768 6.648534 5.692890 3.207051 6.926111 2.157482 9.035620 1.096633 2.796464 11.296366 11.680389 12.094232 12.888182 13.440466 13.385577 10.161563 10.885590 4.821505 5.877880 7.607454 6.894070 6.498036 5.298988 6.772098 5.440014 3.406756 9.548217 8.898687 0.000000 7.213505 6.874646 8.513286 10.600579 9.132223 5.837739 4.535264 5.560948 7.007082 6.126160 3.203844 6.488604 2.156567 8.316241 1.096620 2.797288 10.274040 10.827571 10.940531 12.086095 12.351616 12.460083 9.125293 10.170051 4.790104 5.500865 7.938675 7.108575 7.120060 5.600171 7.171740 6.181362 3.400630 8.981787 8.055553 1.757979 0.000000 6.889664 6.821674 8.613461 10.083284 8.916079 5.057436 4.087855 4.998366 6.366394 4.939773 2.611286 6.217864 2.170343 8.177224 1.092110 3.483976 10.025880 10.419623 10.742853 11.553315 12.043288 11.945030 9.021806 9.762111 4.696297 4.764359 7.185303 6.731211 6.436469 4.266428 5.945803 4.942331 2.294101 8.796357 8.150369 1.772657 1.772473 0.000000 6.548355 5.485203 8.026376 9.984984 8.476530 5.318059 3.852191 5.064309 6.048401 6.178709 3.239443 5.558159 2.148756 7.386944 2.783412 1.096248 10.023314 10.525787 10.886839 11.912152 12.331086 12.516839 8.664434 9.637780 3.479736 5.478595 7.087140 5.783001 6.164959 6.068173 7.205899 6.250693 4.112376 7.877941 6.938806 3.135208 2.599800 3.787637 0.000000 7.216518 5.953032 9.262893 10.546543 9.354706 5.066427 3.849887 5.330309 5.619792 5.742010 3.237980 6.054412 2.149206 8.179715 2.788049 1.096381 11.061248 11.392847 12.038821 12.716676 13.414291 13.430586 9.742358 10.381152 3.514614 5.849708 6.704473 5.507621 5.425950 5.785085 6.800325 5.512018 4.113585 8.508796 7.893928 2.603925 3.144537 3.790351 1.757242 0.000000 5.692560 4.252818 7.801154 8.990639 7.773952 4.021290 2.711543 4.049746 4.466596 5.077469 2.714672 4.491258 2.185844 6.536052 3.493770 1.089389 9.602257 9.902075 10.658045 11.260007 12.015494 12.053607 8.238138 8.829574 2.039739 4.744209 5.533631 4.132059 4.536051 5.252520 6.042544 5.116506 3.790245 6.823540 6.216766 3.805738 3.803357 4.336742 1.766640 1.767428 0.000000 5.685134 7.746785 3.325877 5.410595 4.202481 8.877572 8.779926 7.481318 9.712249 9.256669 9.120864 6.968526 9.960997 5.436309 10.509141 10.686761 2.120274 3.134482 1.097411 3.648380 2.185993 2.946782 3.042979 4.295265 9.203488 6.834685 9.566197 9.662676 10.758052 8.814620 9.148783 10.334323 8.834380 6.261091 5.661350 11.595297 10.408835 10.162891 10.598170 11.759292 10.490364 0.000000 5.995418 7.788712 2.999491 5.533396 4.118697 9.491527 9.311130 8.048513 10.153660 10.105857 9.795564 7.247721 10.556950 5.344290 11.233966 11.064466 2.130937 3.296128 1.094126 3.954009 2.193229 3.496317 2.867096 4.372227 9.545701 7.599069 10.028521 9.921730 11.230470 9.791965 10.030158 11.181478 9.688519 6.089295 5.351697 12.317382 11.065577 11.040751 10.894287 12.157242 10.757394 1.747082 0.000000 6.174915 7.969034 5.412233 3.331672 4.186973 9.293812 9.788666 8.277259 9.526083 9.693413 10.669965 7.445331 11.779373 5.468829 12.717456 12.374093 3.133968 2.120945 3.646475 1.097452 2.944947 2.185578 4.293525 3.042112 10.096495 7.957901 8.945610 9.456175 10.575128 9.678687 9.168345 10.748750 10.505882 5.533349 6.145325 13.706331 12.915890 12.437358 12.574419 13.376169 11.851242 4.429779 4.359617 0.000000 5.618750 7.595823 5.532079 2.994981 4.129830 8.341908 8.964132 7.430382 8.698198 8.511577 9.758291 6.868887 10.945803 5.318234 11.805977 11.706926 3.296413 2.130506 3.955075 1.094143 3.496565 2.193567 4.373517 2.867824 9.431368 6.979097 8.077529 8.815777 9.706342 8.429711 7.915470 9.557263 9.458830 5.449750 6.176397 12.769448 12.095518 11.415444 12.001606 12.671776 11.262805 4.363266 4.926278 1.747383 0.000000 7.606089 9.649101 5.299866 6.273265 5.720655 10.888661 10.963360 9.573291 11.570234 11.217871 11.417600 8.950147 12.321012 7.116592 12.909494 13.030303 3.416478 3.868791 2.171102 3.496971 1.092955 2.174672 4.784941 5.345470 11.366515 8.968668 11.261808 11.516996 12.635983 10.847024 10.945717 12.308874 11.116477 7.716040 7.425477 13.989496 12.838319 12.537607 12.968714 14.102405 12.765642 2.437335 2.603943 3.888398 4.335851 0.000000 7.071514 8.932196 4.863343 5.302927 4.905207 10.534604 10.669390 9.249502 11.008332 11.031378 11.328827 8.401875 12.257933 6.301433 13.030726 12.818757 2.855369 3.075383 2.162091 2.775704 1.096273 2.161515 4.183358 4.443302 10.944015 8.820996 10.648027 10.841316 12.095594 10.824330 10.720983 12.123398 11.166277 6.730526 6.602568 14.093822 13.003024 12.770394 12.790675 13.890529 12.414584 3.063756 2.430949 2.749465 3.823330 1.757652 0.000000 7.543247 9.612222 6.272912 5.299118 5.722129 10.552532 10.966299 9.462854 11.059195 10.725386 11.591341 8.883093 12.677206 7.112035 13.384639 13.458524 3.868721 3.416283 3.497081 2.171096 2.174653 1.092945 5.345613 4.784810 11.433880 8.894900 10.534597 11.123476 12.093623 10.482796 10.225488 11.796296 11.239622 7.440274 7.730930 14.413723 13.513890 12.953020 13.594741 14.481555 13.103509 3.890038 4.335465 2.437308 2.603593 2.476032 2.518593 0.000000 6.420632 8.613330 5.298007 4.857432 4.923266 9.282323 9.621241 8.154565 9.966334 9.380172 10.112784 7.748996 11.182472 6.256819 11.798505 12.053623 3.073907 2.853527 2.776197 2.162103 2.161699 1.096240 4.443873 4.183534 10.174121 7.473999 9.536583 10.102066 10.984979 9.026328 8.962250 10.453314 9.690908 6.761896 6.887548 12.830469 11.924011 11.317658 12.188599 13.069269 11.788711 2.752082 3.823890 3.063656 2.431877 2.518969 3.062447 1.757723 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1204,-.4043,-.4787;1.72,-.9881,-1.9546;-2.1722,2.068,-1.3273;-2.732,-2.3491,-.2405;-2.1317,-.2345,-1.0004;3.3785,-1.5511,.6721;3.7966,-.2342,.0632;2.3102,-.5066,.3282;3.5168,-2.8017,-.1764;3.6014,-1.8083,2.1519;4.4921,.834,.8113;1.4054,-.6676,-.8293;5.4413,1.6588,.3454;-.8491,-.5325,-1.5451;6.0576,2.7092,1.2355;5.9847,1.6424,-1.0602;-3.9405,.9094,-.11;-4.1046,-.3828,.2071;-4.8909,2.0052,.2394;-5.2552,-.9366,.9786;-6.2331,1.4029,.6986;-6.0294,.2126,1.6534;-2.6656,1.0624,-.8771;-2.9496,-1.1652,-.3322;4.0363,-.3122,-.9907;1.8596,-.004,1.1753;2.7947,-3.5624,.1382;3.3582,-2.6006,-1.2351;4.5206,-3.2192,-.048;3.4329,-.9232,2.767;2.9236,-2.5925,2.5024;4.6279,-2.1469,2.3253;4.189,.9586,1.8477;-.8394,-1.5536,-1.9236;-.6133,.1766,-2.3375;7.1426,2.569,1.3106;5.9001,3.7118,.82;5.6409,2.6898,2.2448;5.8326,2.6175,-1.5373;7.0669,1.4668,-1.0473;5.5298,.8843,-1.6967;-4.4492,2.6212,1.033;-5.0226,2.6739,-.6165;-5.9076,-1.4962,.2963;-4.8976,-1.6655,1.7121;-6.8407,2.1738,1.1794;-6.7908,1.0632,-.182;-6.9944,-.152,2.0146;-5.4691,.5513,2.5327; 0.4503182 0.0903934 0.0847978 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= 678 RedAO= T EigKep= 2.05D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.81D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08988196632 -1095.08988197 1 1.090450720720e+03 -6.583356515354e+03 2.382165831559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15268 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= 690000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 67.13% of shell-pairs survive, threshold= 0.20 IRatSp=67. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.68D+02 5.98D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 1.16D+02 2.71D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 1.17D+00 1.59D-01. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 4.53D-03 9.16D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 1.53D-05 3.37D-04. 116 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 2.31D-08 8.11D-06. 38 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.64D-11 4.00D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 3.15D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 892 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.239 17.536 252.558 -15.307 -10.130 198.288 344.884 29.490 404.008 -23.741 -26.196 303.001 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110545.900S 2024-10-10T10:57:24.000 -19.17166 -19.13469 -19.13461 -19.11071 -14.37150 -10.30664 -10.30660 -10.30410 -10.27492 -10.21424 -10.21343 -10.20193 -10.19740 -10.19735 -10.19013 -10.18955 -10.18934 -10.18714 -10.17950 -10.16746 -10.16635 -10.16462 -10.16438 -10.15847 -1.11557 -1.08930 -1.07324 -1.02639 -0.97484 -0.88772 -0.87790 -0.81215 -0.80924 -0.77813 -0.75054 -0.73548 -0.70444 -0.69538 -0.69249 -0.67764 -0.66666 -0.63818 -0.62617 -0.58050 -0.57436 -0.56705 -0.55672 -0.53970 -0.51145 -0.50213 -0.49587 -0.48817 -0.48756 -0.47573 -0.47198 -0.46515 -0.45668 -0.45541 -0.45313 -0.44452 -0.43698 -0.43550 -0.43188 -0.42588 -0.41989 -0.41219 -0.40609 -0.40336 -0.40264 -0.39482 -0.38758 -0.38674 -0.37994 -0.37514 -0.36984 -0.35727 -0.35651 -0.35409 -0.35288 -0.33311 -0.32407 -0.31476 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1.95024 1.96295 1.96880 1.97756 1.98373 1.99375 1.99960 2.01443 2.02630 2.03349 2.04200 2.04784 2.05694 2.08230 2.08561 2.08869 2.10180 2.13043 2.13794 2.13967 2.15409 2.16376 2.17104 2.17508 2.18433 2.19900 2.20491 2.20772 2.22303 2.23021 2.24888 2.25136 2.27151 2.27897 2.28208 2.30273 2.31629 2.31965 2.32287 2.34186 2.36164 2.38531 2.39037 2.41562 2.41865 2.42920 2.43427 2.44316 2.45867 2.46448 2.47841 2.48563 2.49828 2.50084 2.50265 2.51272 2.51436 2.52422 2.52813 2.53395 2.54174 2.54419 2.54480 2.54924 2.55850 2.57257 2.57725 2.58608 2.58915 2.60926 2.61323 2.62848 2.62970 2.64369 2.65566 2.65911 2.66425 2.67988 2.69184 2.70144 2.70753 2.71913 2.72874 2.74035 2.74425 2.75055 2.75456 2.76480 2.76836 2.76940 2.78355 2.79922 2.80409 2.81700 2.82466 2.82697 2.84942 2.85383 2.86193 2.86753 2.87219 2.88361 2.89009 2.90093 2.90717 2.90772 2.91205 2.92863 2.93262 2.94137 2.94465 2.95648 2.96315 2.98733 3.00450 3.02201 3.04062 3.05698 3.06588 3.06809 3.09046 3.09876 3.11049 3.11566 3.12343 3.15987 3.16202 3.17817 3.20616 3.21179 3.22933 3.24374 3.24728 3.28946 3.30501 3.35497 3.35835 3.36443 3.38223 3.38336 3.39888 3.45171 3.48953 3.49116 3.54268 3.57023 3.58570 3.62207 3.65329 3.67042 3.69647 3.71258 3.72660 3.75618 3.76109 3.78304 3.79433 3.81903 3.82782 3.83384 3.83526 3.83800 3.83847 3.84549 3.84812 3.84917 3.87308 3.91745 3.93063 4.01325 4.08149 4.11970 4.14528 4.15937 4.19708 4.22147 4.26281 4.27490 4.29421 4.30630 4.40185 4.46457 4.56295 4.59309 4.95742 5.01840 5.05433 5.07205 5.07795 5.11241 5.24644 5.28192 5.29290 5.40495 5.65800 5.75397 5.79842 5.89238 23.63723 23.69170 23.80565 23.81969 23.84778 23.85584 23.86941 23.88582 23.88754 23.91350 23.92968 23.93361 23.93822 23.96852 23.98702 23.99227 24.01163 24.19343 24.25037 35.54675 49.92452 50.00572 50.03427 50.07237 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 49 O O O O N 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 -0.025433 -0.264408 -0.286045 -0.288470 0.189470 0.254145 0.531149 -0.157267 -0.540082 -0.517157 -0.084212 -0.200013 0.128568 -0.309627 -0.610729 -0.725724 0.628158 0.658157 -0.692882 -0.689712 -0.278529 -0.302881 -0.150102 -0.139017 0.143054 0.158994 0.140695 0.168110 0.141930 0.126371 0.149886 0.146715 0.088847 0.198951 0.203299 0.144421 0.143947 0.133516 0.147385 0.146867 0.138405 0.181611 0.181129 0.180407 0.183210 0.153978 0.157740 0.154573 0.158601 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.025433 -0.264408 -0.286045 -0.288470 0.189470 0.254145 0.674204 0.001727 -0.089348 -0.094186 0.004635 -0.200013 0.128568 0.092623 -0.188844 -0.293067 0.628158 0.658157 -0.330142 -0.326095 0.033189 0.010294 -0.150102 -0.139017 0.00000 -9.66816651e-01 4.30219995e-01 1.12173485e+00 2.87238551e+02 1.75355846e+01 2.52558071e+02 -1.53066160e+01 -1.01301938e+01 1.98288399e+02 -4.3695 -1.6232 -0.0006 -0.0003 0.0008 1.0598 8.2162 18.7631 22.0406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9797 18.7522 22.0324 23.3274 43.9604 75.1520 83.3232 103.4498 116.8701 122.7676 129.8672 135.5412 143.0409 176.7964 186.9717 197.3121 222.4054 229.4120 229.8701 258.1890 270.4204 287.2870 289.5919 292.0469 305.5653 337.9076 355.7401 360.8868 399.4061 439.1512 440.3325 455.9441 465.5687 481.6273 511.1226 519.7508 547.9114 553.6936 613.3660 658.6193 661.4494 728.4599 751.8365 767.4014 774.1891 784.1681 833.3564 838.3564 843.8376 849.3539 872.6962 877.8108 915.9879 921.8988 941.0396 953.7878 966.1111 977.4416 980.9659 983.2608 990.0012 1007.0631 1013.0162 1040.2006 1064.5858 1072.7259 1091.5893 1091.7209 1099.8020 1099.9059 1106.4462 1141.2532 1154.5591 1165.6910 1178.2089 1183.2144 1193.0447 1213.3956 1226.5649 1250.2644 1259.6807 1261.7091 1298.4427 1317.8277 1346.9829 1351.2474 1366.7865 1370.3666 1381.8268 1393.9506 1412.2308 1414.7120 1415.9491 1419.4004 1424.2231 1430.1200 1432.5539 1462.0236 1469.5859 1471.3755 1474.6169 1485.4673 1487.1633 1489.3976 1492.6847 1493.3493 1495.1882 1499.6362 1501.0680 1512.9630 1515.5809 1711.3851 1722.6761 1762.2573 1776.7874 1833.2755 3000.2937 3009.1562 3009.6392 3010.3448 3016.2560 3016.8283 3022.3237 3023.8465 3042.0313 3047.2932 3060.0539 3060.8782 3069.2543 3072.8834 3074.4768 3077.3918 3090.3099 3092.9084 3104.1826 3119.2980 3129.0344 3133.5741 3149.7361 3161.7217 3170.0113 4.2152 4.4213 4.6887 3.7573 4.6672 3.5931 4.0936 3.0381 3.7343 3.0616 1.4117 3.6100 3.4286 2.8882 1.2625 1.4551 3.9581 3.6642 1.7925 1.5898 3.0432 1.9843 2.3702 3.5645 2.9964 5.4074 3.2347 3.1366 2.5212 2.4555 3.1887 2.8900 2.9334 3.3987 4.5756 3.1885 3.4931 2.8942 6.7022 5.9975 4.0927 4.1834 4.8435 4.8900 4.2886 5.8508 3.4971 2.4211 2.6994 2.0884 2.6278 1.7545 1.6404 3.6364 2.3577 4.1891 1.4107 1.6869 2.6429 2.3668 2.2243 1.6983 1.2652 2.0926 1.6300 2.2108 2.1611 2.9148 1.9528 1.6550 1.4130 1.8660 1.1368 2.1782 2.6493 1.7474 2.2256 2.4648 2.3884 1.8031 2.4328 1.2895 1.2275 1.9724 1.2876 1.4647 1.4275 1.3368 1.5770 1.6840 1.3604 3.1571 1.3268 3.1175 1.2854 1.3211 1.3437 1.9057 1.1017 1.0456 1.0773 1.0877 1.0576 1.0523 1.0418 1.0537 1.0897 1.0919 1.0913 1.1076 1.1087 9.0529 6.2704 11.1619 12.9601 12.4601 1.0381 1.0412 1.0724 1.0710 1.0659 1.0390 1.0376 1.0614 1.0994 1.0990 1.0898 1.0916 1.1015 1.0945 1.1041 1.1014 1.0557 1.0994 1.0991 1.0956 1.0973 1.0872 1.1130 1.0882 1.0870 0.0002 0.0009 0.0013 0.0012 0.0053 0.0120 0.0167 0.0192 0.0301 0.0272 0.0140 0.0391 0.0413 0.0532 0.0260 0.0334 0.1154 0.1136 0.0558 0.0624 0.1311 0.0965 0.1171 0.1791 0.1648 0.3638 0.2412 0.2407 0.2370 0.2790 0.3643 0.3540 0.3746 0.4645 0.7043 0.5075 0.6178 0.5228 1.4856 1.5328 1.0550 1.3080 1.6131 1.6967 1.5145 2.1197 1.4309 1.0026 1.1325 0.8876 1.1791 0.7966 0.8109 1.8209 1.2301 2.2453 0.7758 0.9495 1.4985 1.3482 1.2844 1.0148 0.7649 1.3340 1.0884 1.4989 1.5172 2.0468 1.3916 1.1797 1.0192 1.4319 0.8929 1.7439 2.1668 1.4413 1.8665 2.1382 2.1170 1.6606 2.2744 1.2095 1.2194 2.0182 1.3764 1.5757 1.5712 1.4790 1.7742 1.9279 1.5986 3.7228 1.5674 3.7006 1.5362 1.5919 1.6247 2.4000 1.4019 1.3338 1.3802 1.4142 1.3782 1.3754 1.3677 1.3844 1.4353 1.4468 1.4488 1.4938 1.5004 15.6219 10.9636 20.4233 24.1063 24.6733 5.5060 5.5547 5.7230 5.7186 5.7138 5.5712 5.5842 5.7181 5.9944 6.0125 6.0124 6.0259 6.1134 6.0893 6.1492 6.1456 5.9401 6.1962 6.2399 6.2810 6.3297 6.2897 6.5059 6.4094 6.4358 0.2441 0.1543 0.5468 0.1740 0.2339 1.0445 0.3885 0.3663 0.1428 4.3098 1.8830 0.4780 0.3895 0.8047 1.0994 0.3709 0.1697 0.9907 2.1980 1.7644 1.3726 1.3279 4.6912 5.1824 3.3018 13.2146 0.2303 2.1252 1.6248 0.4716 1.7436 1.3001 3.2074 12.0222 3.5324 8.8549 11.8189 2.9095 36.7543 2.0279 3.0727 11.4296 5.1798 15.9484 2.4087 37.0299 1.6228 0.5463 25.8930 5.7620 2.9593 45.8768 0.4907 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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 Tetramethrin_RR CONF169 gas Redundant internal coordinates found in file. 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2.518969 3.062447 1.757723 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1204,-.4043,-.4787;1.72,-.9881,-1.9546;-2.1722,2.068,-1.3273;-2.732,-2.3491,-.2405;-2.1317,-.2345,-1.0004;3.3785,-1.5511,.6721;3.7966,-.2342,.0632;2.3102,-.5066,.3282;3.5168,-2.8017,-.1764;3.6014,-1.8083,2.1519;4.4921,.834,.8113;1.4054,-.6676,-.8293;5.4413,1.6588,.3454;-.8491,-.5325,-1.5451;6.0576,2.7092,1.2355;5.9847,1.6424,-1.0602;-3.9405,.9094,-.11;-4.1046,-.3828,.2071;-4.8909,2.0052,.2394;-5.2552,-.9366,.9786;-6.2331,1.4029,.6986;-6.0294,.2126,1.6534;-2.6656,1.0624,-.8771;-2.9496,-1.1652,-.3322;4.0363,-.3122,-.9907;1.8596,-.004,1.1753;2.7947,-3.5624,.1382;3.3582,-2.6006,-1.2351;4.5206,-3.2192,-.048;3.4329,-.9232,2.767;2.9236,-2.5925,2.5024;4.6279,-2.1469,2.3253;4.189,.9586,1.8477;-.8394,-1.5536,-1.9236;-.6133,.1766,-2.3375;7.1426,2.569,1.3106;5.9001,3.7118,.82;5.6409,2.6898,2.2448;5.8326,2.6175,-1.5373;7.0669,1.4668,-1.0473;5.5298,.8843,-1.6967;-4.4492,2.6212,1.033;-5.0226,2.6739,-.6165;-5.9076,-1.4962,.2963;-4.8976,-1.6655,1.7121;-6.8407,2.1738,1.1794;-6.7908,1.0632,-.182;-6.9944,-.152,2.0146;-5.4691,.5513,2.5327; 0.4503182 0.0903934 0.0847978 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= 678 RedAO= T EigKep= 2.05D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.81D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08988196630 -1095.08988197 1 1.090450719889e+03 -6.583356515133e+03 2.382165832168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.04709 0.05066 0.05151 0.05720 0.06042 0.06410 0.06603 0.06772 0.07014 0.07230 0.07467 0.07956 0.08152 0.08511 0.08880 0.09052 0.09632 0.09919 0.09965 0.10409 0.10556 0.10840 0.11365 0.11594 0.11902 0.11985 0.12284 0.12804 0.13117 0.13346 0.13761 0.13847 0.14148 0.14437 0.14863 0.15250 0.15339 0.15498 0.15903 0.16160 0.16293 0.16734 0.16901 0.17110 0.17385 0.17640 0.17748 0.17799 0.18360 0.18900 0.19115 0.19240 0.19566 0.19756 0.20086 0.20226 0.20695 0.20773 0.20821 0.21380 0.21548 0.21904 0.22043 0.22107 0.22525 0.22628 0.22817 0.22903 0.23049 0.23196 0.23586 0.23811 0.24059 0.24149 0.24306 0.24724 0.24824 0.25078 0.25392 0.25571 0.25963 0.26142 0.26746 0.26887 0.27253 0.27320 0.27364 0.27837 0.28095 0.28200 0.28480 0.28775 0.29268 0.29557 0.29805 0.30174 0.30328 0.30627 0.31287 0.31466 0.31744 0.32292 0.32603 0.32877 0.33555 0.33685 0.34315 0.34560 0.34893 0.34962 0.35586 0.35959 0.36942 0.37047 0.37333 0.37747 0.38144 0.38926 0.39085 0.39268 0.40133 0.40641 0.40850 0.41428 0.42136 0.42671 0.43086 0.43270 0.44226 0.44545 0.45150 0.45765 0.46142 0.46719 0.47154 0.47701 0.48407 0.49031 0.49891 0.50643 0.51187 0.51661 0.51916 0.53717 0.54214 0.54535 0.54786 0.55534 0.56123 0.56593 0.56696 0.57685 0.57998 0.58452 0.59112 0.60693 0.60911 0.61205 0.61469 0.61909 0.62194 0.62416 0.62992 0.63710 0.63878 0.64561 0.64717 0.65186 0.65654 0.65680 0.65989 0.66620 0.66804 0.66989 0.67637 0.68182 0.68290 0.68820 0.69225 0.69717 0.69800 0.70311 0.70713 0.71148 0.71458 0.71678 0.72114 0.72610 0.72908 0.73363 0.73606 0.73898 0.74160 0.74335 0.74775 0.75257 0.75379 0.76133 0.76490 0.77063 0.77828 0.78223 0.78575 0.79858 0.80783 0.81499 0.81824 0.83273 0.83795 0.84673 0.84980 0.88069 0.88716 0.89851 0.90575 0.91235 0.91905 0.92823 0.93154 0.94211 0.94576 0.96689 0.97117 0.97808 0.98747 0.99934 1.00817 1.01380 1.02183 1.02759 1.03584 1.05007 1.05977 1.07303 1.08277 1.08840 1.09596 1.10403 1.11302 1.11809 1.13646 1.13800 1.14431 1.15776 1.15915 1.17930 1.18164 1.19173 1.20976 1.21337 1.22175 1.22635 1.23976 1.24300 1.25300 1.26649 1.26941 1.28031 1.29422 1.30786 1.31906 1.33077 1.34599 1.35225 1.35514 1.36347 1.37355 1.37870 1.38709 1.39637 1.39996 1.41044 1.41665 1.43958 1.44324 1.45111 1.45782 1.46283 1.46406 1.46725 1.47541 1.48905 1.49419 1.50242 1.50719 1.51040 1.51456 1.52199 1.53877 1.55040 1.55224 1.56288 1.56499 1.56774 1.57336 1.57922 1.58497 1.58938 1.59595 1.60343 1.60603 1.61227 1.61431 1.61981 1.62926 1.63473 1.64353 1.64624 1.65117 1.65751 1.66235 1.67373 1.67849 1.68474 1.69163 1.69581 1.70751 1.71186 1.71313 1.71792 1.72296 1.72880 1.73141 1.73999 1.74654 1.74812 1.75723 1.76683 1.76786 1.77588 1.78264 1.79370 1.79620 1.81665 1.82294 1.82386 1.83065 1.84513 1.85249 1.86111 1.87646 1.88443 1.88913 1.90027 1.90320 1.90533 1.91970 1.92276 1.94202 1.95024 1.96295 1.96880 1.97756 1.98373 1.99375 1.99960 2.01443 2.02630 2.03349 2.04200 2.04784 2.05694 2.08230 2.08561 2.08869 2.10180 2.13043 2.13794 2.13967 2.15409 2.16376 2.17104 2.17508 2.18433 2.19900 2.20491 2.20772 2.22303 2.23021 2.24888 2.25136 2.27151 2.27897 2.28208 2.30273 2.31629 2.31965 2.32287 2.34186 2.36164 2.38531 2.39037 2.41562 2.41865 2.42920 2.43427 2.44316 2.45867 2.46448 2.47841 2.48563 2.49828 2.50084 2.50265 2.51272 2.51436 2.52422 2.52813 2.53395 2.54174 2.54419 2.54480 2.54924 2.55850 2.57257 2.57725 2.58608 2.58915 2.60926 2.61323 2.62848 2.62970 2.64369 2.65566 2.65911 2.66425 2.67988 2.69184 2.70144 2.70753 2.71913 2.72874 2.74035 2.74425 2.75055 2.75456 2.76480 2.76836 2.76940 2.78355 2.79922 2.80409 2.81700 2.82466 2.82697 2.84942 2.85383 2.86193 2.86753 2.87219 2.88361 2.89009 2.90093 2.90717 2.90772 2.91205 2.92863 2.93262 2.94137 2.94465 2.95648 2.96315 2.98733 3.00450 3.02201 3.04062 3.05698 3.06588 3.06809 3.09046 3.09876 3.11049 3.11566 3.12343 3.15987 3.16202 3.17817 3.20616 3.21179 3.22933 3.24374 3.24728 3.28946 3.30501 3.35497 3.35835 3.36443 3.38223 3.38336 3.39888 3.45171 3.48953 3.49116 3.54268 3.57023 3.58570 3.62207 3.65329 3.67042 3.69647 3.71258 3.72660 3.75618 3.76109 3.78304 3.79433 3.81903 3.82782 3.83384 3.83526 3.83800 3.83847 3.84549 3.84812 3.84917 3.87308 3.91745 3.93063 4.01325 4.08149 4.11970 4.14528 4.15937 4.19708 4.22147 4.26281 4.27490 4.29421 4.30630 4.40185 4.46457 4.56295 4.59309 4.95742 5.01840 5.05433 5.07205 5.07795 5.11241 5.24644 5.28192 5.29290 5.40496 5.65800 5.75397 5.79842 5.89238 23.63723 23.69170 23.80565 23.81969 23.84778 23.85584 23.86941 23.88582 23.88754 23.91350 23.92968 23.93361 23.93822 23.96852 23.98702 23.99227 24.01163 24.19343 24.25037 35.54675 49.92452 50.00572 50.03427 50.07237 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 49 O O O O N 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 -0.025433 -0.264409 -0.286044 -0.288470 0.189470 0.254145 0.531149 -0.157267 -0.540082 -0.517157 -0.084212 -0.200012 0.128568 -0.309627 -0.610729 -0.725724 0.628158 0.658156 -0.692882 -0.689712 -0.278529 -0.302881 -0.150102 -0.139017 0.143054 0.158994 0.140695 0.168109 0.141930 0.126371 0.149886 0.146715 0.088847 0.198951 0.203299 0.144421 0.143947 0.133516 0.147385 0.146867 0.138405 0.181611 0.181129 0.180407 0.183210 0.153978 0.157740 0.154573 0.158601 -0.00000 -2.4574 1.0935 2.8512 3.9197 -111.8992 -153.8412 -145.3671 -2.7531 -1.1437 1.4524 25.1366 -16.8054 -8.3313 -2.7531 -1.1437 1.4524 -129.9101 5.5228 -1.1589 21.1328 37.9966 20.2148 -19.6845 -1.4208 9.7041 -13.5660 -13483.6728 -2289.4825 -1226.1120 1.9123 -179.5747 -54.0333 11.9947 20.9277 1.0861 -2756.9520 -2625.3961 -579.3873 -3.1425 -30.3178 25.8498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_RR CONF169 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.089882 RMSD=5.311e-09 Dipole=0.9409689,-1.0563918,0.6137848 Quadrupole=18.4867951,-8.3581582,-10.1286369,-0.4222786,3.1697278,-3.2582405 PG=C01 [X(C19H25N1O4)] 0 -0.2143059846 0.5282023491 -0.1841168273 0 -1.7789251576 1.9161320485 -1.0228431309 0 2.4186870696 -0.5052891399 -2.205933479 0 2.3513113419 1.8509710341 1.7244605036 0 2.0695185212 0.8785249266 -0.369340069 0 -3.6560018107 0.3731892889 0.9927888181 0 -3.8668422232 -0.1380844855 -0.4121813436 0 -2.4458790019 -0.0694750457 0.1621114962 0 -3.8965518504 1.8483801194 1.2554203831 0 -4.0016615086 -0.5069087561 2.1809286998 0 -4.4684437802 -1.450498002 -0.728357053 0 -1.4976386515 0.9055519566 -0.416444293 0 -5.275777541 -1.7409120838 -1.7589758887 0 0.7963343935 1.4182945451 -0.713183173 0 -5.8100735091 -3.1382182843 -1.9526815008 0 -5.7278985679 -0.7550253406 -2.805398171 0 3.9480863541 -0.4779420206 -0.3057352942 0 3.9287984174 0.2119594111 0.8436216446 0 5.004546685 -1.4541661861 -0.7018456618 0 4.9503069102 0.1037844544 1.9255262889 0 6.229372869 -1.2980140323 0.2205064615 0 5.8187105875 -1.1488305396 1.6967048466 0 2.7529768748 -0.0967607149 -1.1203834737 0 2.7208958505 1.0938614111 0.8597964413 0 -4.0479786675 0.6546901094 -1.128466562 0 -1.9897074659 -1.0043290811 0.4639171384 0 -3.2966389985 2.1911641513 2.1049045382 0 -3.6480395522 2.4659798738 0.3933163942 0 -4.9508008216 2.006300448 1.5043907284 0 -3.7623531242 -1.5581970635 2.0146906961 0 -3.450733828 -0.175026139 3.0660683172 0 -5.0712348791 -0.4373633835 2.403179028 0 -4.2175889429 -2.2607833042 -0.0486477206 0 0.6824349673 2.404075277 -0.2645915012 0 0.7013077564 1.4724649936 -1.796816391 0 -6.9066835309 -3.1408653443 -1.9460695167 0 -5.50249879 -3.540636975 -2.9253239854 0 -5.4631400232 -3.8230625495 -1.1759389605 0 -5.4251311543 -1.0946112074 -3.8027813378 0 -6.8221928044 -0.6884711746 -2.8173029232 0 -5.3325480279 0.2496631247 -2.6602525388 0 4.5947829169 -2.4700512431 -0.6356545589 0 5.2723859335 -1.3103341946 -1.7528861125 0 5.5688804031 1.0102978959 1.9258384298 0 4.4589681773 0.0792115793 2.9028339998 0 6.8974055055 -2.1543917353 0.0984368489 0 6.7940749066 -0.4093812661 -0.0848752298 0 6.7058545231 -1.1066413833 2.3336692636 0 5.2513145872 -2.0359156746 2.0014745787 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2143,.5282,-.1841;-1.7789,1.9161,-1.0228;2.4187,-.5053,-2.2059;2.3513,1.851,1.7245;2.0695,.8785,-.3693;-3.656,.3732,.9928;-3.8668,-.1381,-.4122;-2.4459,-.0695,.1621;-3.8966,1.8484,1.2554;-4.0017,-.5069,2.1809;-4.4684,-1.4505,-.7284;-1.4976,.9056,-.4164;-5.2758,-1.7409,-1.759;.7963,1.4183,-.7132;-5.8101,-3.1382,-1.9527;-5.7279,-.755,-2.8054;3.9481,-.4779,-.3057;3.9288,.212,.8436;5.0045,-1.4542,-.7018;4.9503,.1038,1.9255;6.2294,-1.298,.2205;5.8187,-1.1488,1.6967;2.753,-.0968,-1.1204;2.7209,1.0939,.8598;-4.048,.6547,-1.1285;-1.9897,-1.0043,.4639;-3.2966,2.1912,2.1049;-3.648,2.466,.3933;-4.9508,2.0063,1.5044;-3.7624,-1.5582,2.0147;-3.4507,-.175,3.0661;-5.0712,-.4374,2.4032;-4.2176,-2.2608,-.0486;.6824,2.4041,-.2646;.7013,1.4725,-1.7968;-6.9067,-3.1409,-1.9461;-5.5025,-3.5406,-2.9253;-5.4631,-3.8231,-1.1759;-5.4251,-1.0946,-3.8028;-6.8222,-.6885,-2.8173;-5.3325,.2497,-2.6603;4.5948,-2.4701,-.6357;5.2724,-1.3103,-1.7529;5.5689,1.0103,1.9258;4.459,.0792,2.9028;6.8974,-2.1544,.0984;6.7941,-.4094,-.0849;6.7059,-1.1066,2.3337;5.2513,-2.0359,2.0015; 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 Tetramethrin_RR CONF169 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 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2015.6979169578 49 49 49 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 -0.0478358487 0.000000 2.253407 0.000000 3.476852 4.988279 0.000000 3.460459 4.960925 4.583066 0.000000 2.317949 4.039086 2.325927 2.325738 0.000000 3.640660 3.157034 6.921372 6.229526 5.906974 0.000000 3.719808 2.992008 6.546775 6.869280 6.022932 1.509899 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2.161244 3.476529 3.099795 1.094998 2.789701 4.760483 3.353565 5.857285 5.029053 7.154277 6.221103 8.088347 7.597041 9.490836 8.508904 10.318441 9.716573 7.227374 6.242203 3.657862 3.822576 0.000000 3.984838 2.408616 7.238074 6.175953 5.982652 2.176971 2.734566 2.815524 1.089225 3.486929 4.155721 2.777566 4.997983 4.698345 6.448654 4.993242 8.176581 7.917819 9.562122 9.047607 10.571698 10.216899 7.059174 6.531742 2.399280 3.846829 1.768768 0.000000 5.241204 4.056579 8.624612 7.307079 7.353069 2.145995 3.073532 3.519260 1.094699 2.770341 4.143342 4.101900 4.979636 6.188130 6.257457 5.177169 9.414787 9.083147 10.768066 10.091029 11.728731 11.223823 8.405980 7.752611 3.094168 4.349086 1.769475 1.772845 0.000000 4.666525 5.023103 7.558276 7.005966 6.755142 2.187658 2.813778 2.716882 3.492745 1.090922 2.834515 4.136352 4.069938 6.089534 4.735997 5.267040 8.124174 7.978638 9.178721 8.870207 10.154870 9.595076 7.376585 7.099275 3.854593 2.419492 3.779251 4.340037 3.791894 0.000000 4.640334 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12.086095 12.351616 12.460083 9.125293 10.170051 4.790104 5.500865 7.938675 7.108575 7.120060 5.600171 7.171740 6.181362 3.400630 8.981787 8.055553 1.757979 0.000000 6.889664 6.821674 8.613461 10.083284 8.916079 5.057436 4.087855 4.998366 6.366394 4.939773 2.611286 6.217864 2.170343 8.177224 1.092110 3.483976 10.025880 10.419623 10.742853 11.553315 12.043288 11.945030 9.021806 9.762111 4.696297 4.764359 7.185303 6.731211 6.436469 4.266428 5.945803 4.942331 2.294101 8.796357 8.150369 1.772657 1.772473 0.000000 6.548355 5.485203 8.026376 9.984984 8.476530 5.318059 3.852191 5.064309 6.048401 6.178709 3.239443 5.558159 2.148756 7.386944 2.783412 1.096248 10.023314 10.525787 10.886839 11.912152 12.331086 12.516839 8.664434 9.637780 3.479736 5.478595 7.087140 5.783001 6.164959 6.068173 7.205899 6.250693 4.112376 7.877941 6.938806 3.135208 2.599800 3.787637 0.000000 7.216518 5.953032 9.262893 10.546543 9.354706 5.066427 3.849887 5.330309 5.619792 5.742010 3.237980 6.054412 2.149206 8.179715 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2.518969 3.062447 1.757723 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1204,-.4043,-.4787;1.72,-.9881,-1.9546;-2.1722,2.068,-1.3273;-2.732,-2.3491,-.2405;-2.1317,-.2345,-1.0004;3.3785,-1.5511,.6721;3.7966,-.2342,.0632;2.3102,-.5066,.3282;3.5168,-2.8017,-.1764;3.6014,-1.8083,2.1519;4.4921,.834,.8113;1.4054,-.6676,-.8293;5.4413,1.6588,.3454;-.8491,-.5325,-1.5451;6.0576,2.7092,1.2355;5.9847,1.6424,-1.0602;-3.9405,.9094,-.11;-4.1046,-.3828,.2071;-4.8909,2.0052,.2394;-5.2552,-.9366,.9786;-6.2331,1.4029,.6986;-6.0294,.2126,1.6534;-2.6656,1.0624,-.8771;-2.9496,-1.1652,-.3322;4.0363,-.3122,-.9907;1.8596,-.004,1.1753;2.7947,-3.5624,.1382;3.3582,-2.6006,-1.2351;4.5206,-3.2192,-.048;3.4329,-.9232,2.767;2.9236,-2.5925,2.5024;4.6279,-2.1469,2.3253;4.189,.9586,1.8477;-.8394,-1.5536,-1.9236;-.6133,.1766,-2.3375;7.1426,2.569,1.3106;5.9001,3.7118,.82;5.6409,2.6898,2.2448;5.8326,2.6175,-1.5373;7.0669,1.4668,-1.0473;5.5298,.8843,-1.6967;-4.4492,2.6212,1.033;-5.0226,2.6739,-.6165;-5.9076,-1.4962,.2963;-4.8976,-1.6655,1.7121;-6.8407,2.1738,1.1794;-6.7908,1.0632,-.182;-6.9944,-.152,2.0146;-5.4691,.5513,2.5327; 0.4503182 0.0903934 0.0847978 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= 678 RedAO= T EigKep= 2.05D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.81D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08988196630 -1095.08988197 1 1.090450719889e+03 -6.583356515133e+03 2.382165832168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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 3.1827 389.56 0.0000 0.000 89 90 0.70632 -1094.97292101 2 Singlet-A 3.6423 340.40 0.0000 0.000 87 90 0.69597 3 Singlet-A 3.9687 312.41 0.0033 0.000 84 90 -0.13846 86 90 -0.22069 88 90 0.64074 4 Singlet-A 4.3178 287.15 0.0003 0.000 83 90 -0.36066 84 90 0.55744 86 90 0.10693 88 90 0.16076 5 Singlet-A 4.5315 273.61 0.0113 0.000 83 90 0.20805 85 90 0.23680 86 90 0.57853 88 90 0.23301 6 Singlet-A 4.7093 263.28 0.0022 0.000 85 90 0.63477 86 90 -0.28856 7 Singlet-A 5.1730 239.68 0.0000 0.000 82 90 0.69217 83 90 -0.11236 8 Singlet-A 5.2710 235.22 0.1708 0.000 89 91 0.65719 89 92 -0.15176 89 96 0.14812 9 Singlet-A 5.5159 224.78 0.0154 0.000 89 91 -0.13209 89 92 -0.23992 89 93 0.62388 89 94 -0.14617 10 Singlet-A 5.5432 223.67 0.2352 0.000 81 90 -0.12535 83 90 0.53594 84 90 0.37541 85 90 -0.11996 86 90 -0.11042 PT36626.700S 2024-10-10T13:51:07.000 -19.17166 -19.13469 -19.13461 -19.11071 -14.37150 -10.30664 -10.30660 -10.30410 -10.27492 -10.21424 -10.21343 -10.20193 -10.19740 -10.19735 -10.19013 -10.18955 -10.18934 -10.18714 -10.17950 -10.16746 -10.16635 -10.16462 -10.16438 -10.15847 -1.11557 -1.08930 -1.07324 -1.02639 -0.97484 -0.88772 -0.87790 -0.81215 -0.80924 -0.77813 -0.75054 -0.73548 -0.70444 -0.69538 -0.69249 -0.67764 -0.66666 -0.63818 -0.62617 -0.58050 -0.57436 -0.56705 -0.55672 -0.53970 -0.51145 -0.50213 -0.49587 -0.48817 -0.48756 -0.47573 -0.47198 -0.46515 -0.45668 -0.45541 -0.45313 -0.44452 -0.43698 -0.43550 -0.43188 -0.42588 -0.41989 -0.41219 -0.40609 -0.40336 -0.40264 -0.39482 -0.38758 -0.38674 -0.37994 -0.37514 -0.36984 -0.35727 -0.35651 -0.35409 -0.35288 -0.33311 -0.32408 -0.31476 -0.31261 -0.30598 -0.29059 -0.28609 -0.28266 -0.27393 -0.22964 -0.09930 -0.01281 -0.01018 0.00117 0.01025 0.01171 0.01378 0.01423 0.01732 0.02091 0.02547 0.03417 0.03552 0.03764 0.03907 0.04139 0.04528 0.04709 0.05066 0.05151 0.05720 0.06042 0.06410 0.06603 0.06772 0.07014 0.07230 0.07467 0.07956 0.08152 0.08511 0.08880 0.09052 0.09632 0.09919 0.09965 0.10409 0.10556 0.10840 0.11365 0.11594 0.11902 0.11985 0.12284 0.12804 0.13117 0.13346 0.13761 0.13847 0.14148 0.14437 0.14863 0.15250 0.15339 0.15498 0.15903 0.16160 0.16293 0.16734 0.16901 0.17110 0.17385 0.17640 0.17748 0.17799 0.18360 0.18900 0.19115 0.19240 0.19566 0.19756 0.20086 0.20226 0.20695 0.20773 0.20821 0.21380 0.21548 0.21904 0.22043 0.22107 0.22525 0.22628 0.22817 0.22903 0.23049 0.23196 0.23586 0.23811 0.24059 0.24149 0.24306 0.24724 0.24824 0.25078 0.25392 0.25571 0.25963 0.26142 0.26746 0.26887 0.27253 0.27320 0.27364 0.27837 0.28095 0.28200 0.28480 0.28775 0.29268 0.29557 0.29805 0.30174 0.30328 0.30627 0.31287 0.31466 0.31744 0.32292 0.32603 0.32877 0.33555 0.33685 0.34315 0.34560 0.34893 0.34962 0.35586 0.35959 0.36942 0.37047 0.37333 0.37747 0.38144 0.38926 0.39085 0.39268 0.40133 0.40641 0.40850 0.41428 0.42136 0.42671 0.43086 0.43270 0.44226 0.44545 0.45150 0.45765 0.46142 0.46719 0.47154 0.47701 0.48407 0.49031 0.49891 0.50643 0.51187 0.51661 0.51916 0.53717 0.54214 0.54535 0.54786 0.55534 0.56123 0.56593 0.56696 0.57685 0.57998 0.58452 0.59112 0.60693 0.60911 0.61205 0.61469 0.61909 0.62194 0.62416 0.62992 0.63710 0.63878 0.64561 0.64717 0.65186 0.65654 0.65680 0.65989 0.66620 0.66804 0.66989 0.67637 0.68182 0.68290 0.68820 0.69225 0.69717 0.69800 0.70311 0.70713 0.71148 0.71458 0.71678 0.72114 0.72610 0.72908 0.73363 0.73606 0.73898 0.74160 0.74335 0.74775 0.75257 0.75379 0.76133 0.76490 0.77063 0.77828 0.78223 0.78575 0.79858 0.80783 0.81499 0.81824 0.83273 0.83795 0.84673 0.84980 0.88069 0.88716 0.89851 0.90575 0.91235 0.91905 0.92823 0.93154 0.94211 0.94576 0.96689 0.97117 0.97808 0.98747 0.99934 1.00817 1.01380 1.02183 1.02759 1.03584 1.05007 1.05977 1.07303 1.08277 1.08840 1.09596 1.10403 1.11302 1.11809 1.13646 1.13800 1.14431 1.15776 1.15915 1.17930 1.18164 1.19173 1.20976 1.21337 1.22175 1.22635 1.23976 1.24300 1.25300 1.26649 1.26941 1.28031 1.29422 1.30786 1.31906 1.33077 1.34599 1.35225 1.35514 1.36347 1.37355 1.37870 1.38709 1.39637 1.39996 1.41044 1.41665 1.43958 1.44324 1.45111 1.45782 1.46283 1.46406 1.46725 1.47541 1.48905 1.49419 1.50242 1.50719 1.51040 1.51456 1.52199 1.53877 1.55040 1.55224 1.56288 1.56499 1.56774 1.57336 1.57922 1.58497 1.58938 1.59595 1.60343 1.60603 1.61227 1.61431 1.61981 1.62926 1.63473 1.64353 1.64624 1.65117 1.65751 1.66235 1.67373 1.67849 1.68474 1.69163 1.69581 1.70751 1.71186 1.71313 1.71792 1.72296 1.72880 1.73141 1.73999 1.74654 1.74812 1.75723 1.76683 1.76786 1.77588 1.78264 1.79370 1.79620 1.81665 1.82294 1.82386 1.83065 1.84513 1.85249 1.86111 1.87646 1.88443 1.88913 1.90027 1.90320 1.90533 1.91970 1.92276 1.94202 1.95024 1.96295 1.96880 1.97756 1.98373 1.99375 1.99960 2.01443 2.02630 2.03349 2.04200 2.04784 2.05694 2.08230 2.08561 2.08869 2.10180 2.13043 2.13794 2.13967 2.15409 2.16376 2.17104 2.17508 2.18433 2.19900 2.20491 2.20772 2.22303 2.23021 2.24888 2.25136 2.27151 2.27897 2.28208 2.30273 2.31629 2.31965 2.32287 2.34186 2.36164 2.38531 2.39037 2.41562 2.41865 2.42920 2.43427 2.44316 2.45867 2.46448 2.47841 2.48563 2.49828 2.50084 2.50265 2.51272 2.51436 2.52422 2.52813 2.53395 2.54174 2.54419 2.54480 2.54924 2.55850 2.57257 2.57725 2.58608 2.58915 2.60926 2.61323 2.62848 2.62970 2.64369 2.65566 2.65911 2.66425 2.67988 2.69184 2.70144 2.70753 2.71913 2.72874 2.74035 2.74425 2.75055 2.75456 2.76480 2.76836 2.76940 2.78355 2.79922 2.80409 2.81700 2.82466 2.82697 2.84942 2.85383 2.86193 2.86753 2.87219 2.88361 2.89009 2.90093 2.90717 2.90772 2.91205 2.92863 2.93262 2.94137 2.94465 2.95648 2.96315 2.98733 3.00450 3.02201 3.04062 3.05698 3.06588 3.06809 3.09046 3.09876 3.11049 3.11566 3.12343 3.15987 3.16202 3.17817 3.20616 3.21179 3.22933 3.24374 3.24728 3.28946 3.30501 3.35497 3.35835 3.36443 3.38223 3.38336 3.39888 3.45171 3.48953 3.49116 3.54268 3.57023 3.58570 3.62207 3.65329 3.67042 3.69647 3.71258 3.72660 3.75618 3.76109 3.78304 3.79433 3.81903 3.82782 3.83384 3.83526 3.83800 3.83847 3.84549 3.84812 3.84917 3.87308 3.91745 3.93063 4.01325 4.08149 4.11970 4.14528 4.15937 4.19708 4.22147 4.26281 4.27490 4.29421 4.30630 4.40185 4.46457 4.56295 4.59309 4.95742 5.01840 5.05433 5.07205 5.07795 5.11241 5.24644 5.28192 5.29290 5.40496 5.65800 5.75397 5.79842 5.89238 23.63723 23.69170 23.80565 23.81969 23.84778 23.85584 23.86941 23.88582 23.88754 23.91350 23.92968 23.93361 23.93822 23.96852 23.98702 23.99227 24.01163 24.19343 24.25037 35.54675 49.92452 50.00572 50.03427 50.07237 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 49 O O O O N 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 -0.025433 -0.264409 -0.286044 -0.288470 0.189470 0.254145 0.531149 -0.157267 -0.540082 -0.517157 -0.084212 -0.200012 0.128568 -0.309627 -0.610729 -0.725724 0.628158 0.658156 -0.692882 -0.689712 -0.278529 -0.302881 -0.150102 -0.139017 0.143054 0.158994 0.140695 0.168109 0.141930 0.126371 0.149886 0.146715 0.088847 0.198951 0.203299 0.144421 0.143947 0.133516 0.147385 0.146867 0.138405 0.181611 0.181129 0.180407 0.183210 0.153978 0.157740 0.154573 0.158601 0.00000 -2.4574 1.0935 2.8512 3.9197 -111.8992 -153.8412 -145.3671 -2.7531 -1.1437 1.4524 25.1366 -16.8054 -8.3313 -2.7531 -1.1437 1.4524 -129.9101 5.5228 -1.1589 21.1328 37.9966 20.2148 -19.6845 -1.4208 9.7041 -13.5660 -13483.6728 -2289.4825 -1226.1120 1.9123 -179.5747 -54.0333 11.9947 20.9277 1.0861 -2756.9520 -2625.3961 -579.3873 -3.1425 -30.3178 25.8498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Tetramethrin_RRCONF169 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.089882 RMSD=5.622e-09 PG=C01 [X(C19H25N1O4)] 0 -0.2143059846 0.5282023491 -0.1841168273 0 -1.7789251576 1.9161320485 -1.0228431309 0 2.4186870696 -0.5052891399 -2.205933479 0 2.3513113419 1.8509710341 1.7244605036 0 2.0695185212 0.8785249266 -0.369340069 0 -3.6560018107 0.3731892889 0.9927888181 0 -3.8668422232 -0.1380844855 -0.4121813436 0 -2.4458790019 -0.0694750457 0.1621114962 0 -3.8965518504 1.8483801194 1.2554203831 0 -4.0016615086 -0.5069087561 2.1809286998 0 -4.4684437802 -1.450498002 -0.728357053 0 -1.4976386515 0.9055519566 -0.416444293 0 -5.275777541 -1.7409120838 -1.7589758887 0 0.7963343935 1.4182945451 -0.713183173 0 -5.8100735091 -3.1382182843 -1.9526815008 0 -5.7278985679 -0.7550253406 -2.805398171 0 3.9480863541 -0.4779420206 -0.3057352942 0 3.9287984174 0.2119594111 0.8436216446 0 5.004546685 -1.4541661861 -0.7018456618 0 4.9503069102 0.1037844544 1.9255262889 0 6.229372869 -1.2980140323 0.2205064615 0 5.8187105875 -1.1488305396 1.6967048466 0 2.7529768748 -0.0967607149 -1.1203834737 0 2.7208958505 1.0938614111 0.8597964413 0 -4.0479786675 0.6546901094 -1.128466562 0 -1.9897074659 -1.0043290811 0.4639171384 0 -3.2966389985 2.1911641513 2.1049045382 0 -3.6480395522 2.4659798738 0.3933163942 0 -4.9508008216 2.006300448 1.5043907284 0 -3.7623531242 -1.5581970635 2.0146906961 0 -3.450733828 -0.175026139 3.0660683172 0 -5.0712348791 -0.4373633835 2.403179028 0 -4.2175889429 -2.2607833042 -0.0486477206 0 0.6824349673 2.404075277 -0.2645915012 0 0.7013077564 1.4724649936 -1.796816391 0 -6.9066835309 -3.1408653443 -1.9460695167 0 -5.50249879 -3.540636975 -2.9253239854 0 -5.4631400232 -3.8230625495 -1.1759389605 0 -5.4251311543 -1.0946112074 -3.8027813378 0 -6.8221928044 -0.6884711746 -2.8173029232 0 -5.3325480279 0.2496631247 -2.6602525388 0 4.5947829169 -2.4700512431 -0.6356545589 0 5.2723859335 -1.3103341946 -1.7528861125 0 5.5688804031 1.0102978959 1.9258384298 0 4.4589681773 0.0792115793 2.9028339998 0 6.8974055055 -2.1543917353 0.0984368489 0 6.7940749066 -0.4093812661 -0.0848752298 0 6.7058545231 -1.1066413833 2.3336692636 0 5.2513145872 -2.0359156746 2.0014745787 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2143,.5282,-.1841;-1.7789,1.9161,-1.0228;2.4187,-.5053,-2.2059;2.3513,1.851,1.7245;2.0695,.8785,-.3693;-3.656,.3732,.9928;-3.8668,-.1381,-.4122;-2.4459,-.0695,.1621;-3.8966,1.8484,1.2554;-4.0017,-.5069,2.1809;-4.4684,-1.4505,-.7284;-1.4976,.9056,-.4164;-5.2758,-1.7409,-1.759;.7963,1.4183,-.7132;-5.8101,-3.1382,-1.9527;-5.7279,-.755,-2.8054;3.9481,-.4779,-.3057;3.9288,.212,.8436;5.0045,-1.4542,-.7018;4.9503,.1038,1.9255;6.2294,-1.298,.2205;5.8187,-1.1488,1.6967;2.753,-.0968,-1.1204;2.7209,1.0939,.8598;-4.048,.6547,-1.1285;-1.9897,-1.0043,.4639;-3.2966,2.1912,2.1049;-3.648,2.466,.3933;-4.9508,2.0063,1.5044;-3.7624,-1.5582,2.0147;-3.4507,-.175,3.0661;-5.0712,-.4374,2.4032;-4.2176,-2.2608,-.0486;.6824,2.4041,-.2646;.7013,1.4725,-1.7968;-6.9067,-3.1409,-1.9461;-5.5025,-3.5406,-2.9253;-5.4631,-3.8231,-1.1759;-5.4251,-1.0946,-3.8028;-6.8222,-.6885,-2.8173;-5.3325,.2497,-2.6603;4.5948,-2.4701,-.6357;5.2724,-1.3103,-1.7529;5.5689,1.0103,1.9258;4.459,.0792,2.9028;6.8974,-2.1544,.0984;6.7941,-.4094,-.0849;6.7059,-1.1066,2.3337;5.2513,-2.0359,2.0015; 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 Tetramethrin_RR CONF169 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 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1305 A 1161 A 1161 1667 1305 89 89 2015.6979169578 49 49 49 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 -0.0478358487 0.000000 2.253407 0.000000 3.476852 4.988279 0.000000 3.460459 4.960925 4.583066 0.000000 2.317949 4.039086 2.325927 2.325738 0.000000 3.640660 3.157034 6.921372 6.229526 5.906974 0.000000 3.719808 2.992008 6.546775 6.869280 6.022932 1.509899 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6.602568 14.093822 13.003024 12.770394 12.790675 13.890529 12.414584 3.063756 2.430949 2.749465 3.823330 1.757652 0.000000 7.543247 9.612222 6.272912 5.299118 5.722129 10.552532 10.966299 9.462854 11.059195 10.725386 11.591341 8.883093 12.677206 7.112035 13.384639 13.458524 3.868721 3.416283 3.497081 2.171096 2.174653 1.092945 5.345613 4.784810 11.433880 8.894900 10.534597 11.123476 12.093623 10.482796 10.225488 11.796296 11.239622 7.440274 7.730930 14.413723 13.513890 12.953020 13.594741 14.481555 13.103509 3.890038 4.335465 2.437308 2.603593 2.476032 2.518593 0.000000 6.420632 8.613330 5.298007 4.857432 4.923266 9.282323 9.621241 8.154565 9.966334 9.380172 10.112784 7.748996 11.182472 6.256819 11.798505 12.053623 3.073907 2.853527 2.776197 2.162103 2.161699 1.096240 4.443873 4.183534 10.174121 7.473999 9.536583 10.102066 10.984979 9.026328 8.962250 10.453314 9.690908 6.761896 6.887548 12.830469 11.924011 11.317658 12.188599 13.069269 11.788711 2.752082 3.823890 3.063656 2.431877 2.518969 3.062447 1.757723 0.000000 C19H25NO4 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1204,-.4043,-.4787;1.72,-.9881,-1.9546;-2.1722,2.068,-1.3273;-2.732,-2.3491,-.2405;-2.1317,-.2345,-1.0004;3.3785,-1.5511,.6721;3.7966,-.2342,.0632;2.3102,-.5066,.3282;3.5168,-2.8017,-.1764;3.6014,-1.8083,2.1519;4.4921,.834,.8113;1.4054,-.6676,-.8293;5.4413,1.6588,.3454;-.8491,-.5325,-1.5451;6.0576,2.7092,1.2355;5.9847,1.6424,-1.0602;-3.9405,.9094,-.11;-4.1046,-.3828,.2071;-4.8909,2.0052,.2394;-5.2552,-.9366,.9786;-6.2331,1.4029,.6986;-6.0294,.2126,1.6534;-2.6656,1.0624,-.8771;-2.9496,-1.1652,-.3322;4.0363,-.3122,-.9907;1.8596,-.004,1.1753;2.7947,-3.5624,.1382;3.3582,-2.6006,-1.2351;4.5206,-3.2192,-.048;3.4329,-.9232,2.767;2.9236,-2.5925,2.5024;4.6279,-2.1469,2.3253;4.189,.9586,1.8477;-.8394,-1.5536,-1.9236;-.6133,.1766,-2.3375;7.1426,2.569,1.3106;5.9001,3.7118,.82;5.6409,2.6898,2.2448;5.8326,2.6175,-1.5373;7.0669,1.4668,-1.0473;5.5298,.8843,-1.6967;-4.4492,2.6212,1.033;-5.0226,2.6739,-.6165;-5.9076,-1.4962,.2963;-4.8976,-1.6655,1.7121;-6.8407,2.1738,1.1794;-6.7908,1.0632,-.182;-6.9944,-.152,2.0146;-5.4691,.5513,2.5327; 0.4503182 0.0903934 0.0847978 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= 1161 RedAO= T EigKep= 1.21D-06 NBF= 1161 NBsUse= 1160 1.00D-06 EigRej= 5.38D-07 NBFU= 1160 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= 1225 1225 1225 1225 1225 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.09603878875 -1095.16280676408 -0.066767975329 -1095.16277350335 0.000033260727 -1095.16305100871 -0.000277505357 -1095.16313074754 -0.000079738830 -1095.16313512217 -0.000004374637 -1095.16313557608 -0.000000453907 -1095.16313562047 -0.000000044391 -1095.16313562136 -0.000000000893 -1095.16313562137 -0.000000000009 -1095.16313562163 -0.000000000258 -1095.16313562 11 1.090147784579e+03 -6.583437461776e+03 2.382476460467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.38578 1.39271 1.39727 1.39881 1.40301 1.40656 1.41228 1.41694 1.42019 1.42434 1.42849 1.43071 1.44245 1.44363 1.44560 1.44927 1.45258 1.46171 1.46611 1.46673 1.47031 1.47121 1.47937 1.48301 1.49018 1.50454 1.50488 1.51179 1.51302 1.51904 1.52259 1.52935 1.53425 1.53561 1.54009 1.54659 1.55115 1.55647 1.56204 1.56822 1.57103 1.57733 1.58513 1.59224 1.59406 1.59858 1.60428 1.61817 1.62007 1.62430 1.63040 1.63809 1.64257 1.64907 1.65832 1.66806 1.67552 1.67690 1.68144 1.69138 1.70024 1.70853 1.71997 1.72645 1.73416 1.74597 1.74692 1.75030 1.75545 1.76772 1.77314 1.77964 1.78218 1.78650 1.80223 1.81007 1.81657 1.82234 1.83646 1.84556 1.84758 1.84979 1.86401 1.86849 1.87828 1.88921 1.89206 1.89416 1.90630 1.91390 1.92018 1.93010 1.93520 1.94165 1.94555 1.94742 1.95628 1.96189 1.97594 1.98304 1.99025 1.99470 1.99942 2.01660 2.02144 2.02546 2.03103 2.03269 2.04187 2.04838 2.04949 2.06692 2.07750 2.08800 2.09646 2.10021 2.11372 2.11593 2.11991 2.13487 2.14575 2.14802 2.15439 2.15763 2.16536 2.17176 2.17776 2.18929 2.19376 2.20515 2.21583 2.21648 2.22315 2.22705 2.24532 2.25096 2.25665 2.25962 2.26840 2.28187 2.28463 2.28953 2.29995 2.30418 2.31300 2.32302 2.33981 2.34638 2.37498 2.37942 2.39090 2.39594 2.40208 2.41586 2.42603 2.42929 2.43786 2.45721 2.47690 2.50416 2.51060 2.52733 2.53819 2.54637 2.54760 2.58863 2.59864 2.61126 2.62701 2.64286 2.67787 2.68322 2.69779 2.70829 2.71926 2.72775 2.75860 2.76616 2.77297 2.77979 2.78621 2.79366 2.80614 2.80939 2.81144 2.81719 2.82096 2.82823 2.83369 2.83541 2.83868 2.84494 2.84603 2.86706 2.87544 2.88428 2.90194 2.90347 2.90904 2.91288 2.91594 2.92100 2.92826 2.93661 2.94157 2.95292 2.95877 2.96103 2.96551 2.96967 2.97601 2.98297 2.98396 2.99134 2.99785 3.00354 3.00514 3.01117 3.01263 3.02167 3.02606 3.03485 3.04102 3.04416 3.06062 3.06881 3.07160 3.07401 3.08447 3.08781 3.09522 3.10378 3.11447 3.12103 3.13494 3.13853 3.14405 3.15407 3.16421 3.17571 3.17955 3.18000 3.18660 3.19231 3.19852 3.20298 3.20569 3.21088 3.21360 3.22708 3.23222 3.23508 3.23696 3.24574 3.24961 3.25310 3.26367 3.26761 3.27782 3.28069 3.28653 3.29159 3.29641 3.30003 3.30566 3.31305 3.32120 3.33208 3.33651 3.34466 3.35354 3.35660 3.35956 3.36994 3.37843 3.38307 3.38941 3.39449 3.40356 3.41728 3.42181 3.43270 3.43641 3.44102 3.46318 3.46632 3.47052 3.49211 3.50116 3.50785 3.51291 3.51943 3.52862 3.53134 3.53823 3.54656 3.54874 3.56787 3.58662 3.59134 3.60307 3.61010 3.61186 3.62337 3.64055 3.64205 3.64906 3.65080 3.66280 3.66616 3.67089 3.68140 3.68922 3.70177 3.70922 3.71529 3.72010 3.73366 3.73458 3.74886 3.75160 3.75391 3.76426 3.77839 3.79074 3.79637 3.80288 3.81749 3.82222 3.83400 3.84758 3.85913 3.87336 3.87734 3.88159 3.88381 3.89216 3.90167 3.91178 3.91415 3.92080 3.94129 3.94558 3.95345 3.97262 3.97755 3.98329 3.99532 4.01345 4.02061 4.02989 4.04080 4.05154 4.05813 4.06494 4.07043 4.07422 4.07967 4.09352 4.09453 4.10944 4.13993 4.14245 4.15621 4.17101 4.18142 4.18861 4.19713 4.20726 4.22173 4.23103 4.24143 4.25070 4.25990 4.28981 4.29616 4.30381 4.31229 4.32790 4.33811 4.34364 4.34804 4.35125 4.35635 4.36309 4.36492 4.36885 4.37344 4.37880 4.38652 4.39243 4.39417 4.39613 4.39815 4.40234 4.41988 4.42834 4.43478 4.44050 4.44901 4.45422 4.45697 4.47739 4.47905 4.48433 4.49535 4.49840 4.51618 4.52195 4.53225 4.54033 4.54581 4.55702 4.55815 4.56808 4.57390 4.58577 4.59282 4.60125 4.60977 4.61576 4.63021 4.63596 4.64526 4.64964 4.65910 4.67059 4.67508 4.67812 4.68954 4.69808 4.70517 4.71273 4.71515 4.72971 4.74339 4.75292 4.75996 4.76915 4.78223 4.78359 4.78614 4.80133 4.81316 4.82617 4.85929 4.87142 4.88010 4.88756 4.89270 4.91081 4.92493 4.94315 4.98049 4.99716 5.06316 5.08525 5.09366 5.10618 5.11170 5.11435 5.12387 5.12761 5.14235 5.18355 5.19357 5.21882 5.24466 5.27560 5.28880 5.30524 5.31177 5.33180 5.35626 5.38540 5.42714 5.43893 5.45751 5.47127 5.48091 5.51238 5.52968 5.54495 5.54943 5.55624 5.56474 5.57214 5.58882 5.61016 5.61715 5.63609 5.65502 5.67278 5.68818 5.69538 5.70885 5.72489 5.74986 5.75805 5.76944 5.77673 5.78068 5.78193 5.79231 5.79993 5.80206 5.81404 5.81781 5.83477 5.84074 5.85762 5.86837 5.88067 5.88499 5.90726 5.91914 5.93080 5.96778 6.00715 6.02005 6.05703 6.12517 6.20359 6.20506 6.33818 6.35016 6.36244 6.45181 6.57810 6.72782 6.79196 6.82908 6.94636 6.97441 7.06816 7.12930 7.13574 7.15209 7.17613 7.18859 7.19236 7.21537 7.21963 7.22983 7.26741 7.28442 7.29362 7.29804 7.30020 7.30413 7.34126 7.35204 7.35946 7.36867 7.38002 7.38065 7.39315 7.40803 7.42964 7.43402 7.44126 7.44780 7.45392 7.48038 7.49677 7.51661 7.52786 7.53235 7.54762 7.56348 7.57766 7.59274 7.64377 7.64501 7.65994 7.66851 7.68375 7.70865 7.71323 7.72336 7.73667 7.74944 7.76942 7.78102 7.79379 7.82205 7.82309 7.85177 7.88287 7.90452 7.93963 7.95738 7.96855 7.98020 7.99012 8.02025 8.02959 8.04598 8.05722 8.07170 8.07908 8.09954 8.10587 8.11826 8.11959 8.12730 8.14331 8.15977 8.16169 8.21056 8.22418 8.27619 8.32653 8.33517 8.34153 8.42962 8.45563 8.46761 8.49751 8.52331 8.59130 8.60471 8.62578 8.66075 8.69209 8.73295 8.74975 8.83450 9.03456 9.09452 10.54027 10.64132 10.87456 11.34076 11.52263 14.38481 14.38591 14.42646 14.43892 14.44431 14.45538 14.47449 14.49515 14.57708 14.68008 14.68313 14.70276 14.81709 14.84765 14.86244 14.98717 15.05537 15.07291 15.09320 15.25468 24.19701 24.25404 24.32876 24.43729 24.43898 24.44145 24.44855 24.45037 24.52424 24.52866 24.58717 24.61289 24.66684 24.76443 25.12548 25.15221 25.19371 25.73732 25.73794 36.13386 50.24537 50.45772 50.47078 50.50888 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 49 O O O O N 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 -0.514239 -0.740747 -0.788450 -0.789006 -0.812429 0.285836 0.251771 -0.275488 -0.525522 -0.445933 -0.551644 0.635553 0.427397 0.379867 -0.555728 -0.514828 0.012033 0.056783 0.107309 0.064575 -0.342126 -0.325257 0.601353 0.613546 0.133650 0.121771 0.141190 0.172623 0.135844 0.145606 0.141608 0.142870 0.123802 0.177901 0.176835 0.155956 0.155703 0.125697 0.153464 0.153546 0.151838 0.168471 0.150010 0.168119 0.149470 0.131459 0.168274 0.131781 0.167886 -0.00000 -2.4589 1.0975 2.8536 3.9235 -111.9662 -153.5582 -145.1541 -2.7770 -1.1881 1.3781 24.9267 -16.6654 -8.2613 -2.7770 -1.1881 1.3781 -129.8760 5.3662 -1.9883 20.5957 37.1452 19.3038 -20.2175 -1.5372 9.2988 -13.6416 -13476.2147 -2286.1394 -1224.1988 -2.3027 -174.9647 -52.3624 11.3596 19.5459 1.1935 -2757.9267 -2623.1540 -578.9523 -3.7722 -30.2407 25.0618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_RR CONF169 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1631356 RMSD=4.674e-09 Dipole=0.9416921,-1.05815,0.6134443 Quadrupole=18.3367658,-8.3391466,-9.9976193,-0.4689851,3.1410913,-3.2384002 PG=C01 [X(C19H25N1O4)] 0 -0.2143059846 0.5282023491 -0.1841168273 0 -1.7789251576 1.9161320485 -1.0228431309 0 2.4186870696 -0.5052891399 -2.205933479 0 2.3513113419 1.8509710341 1.7244605036 0 2.0695185212 0.8785249266 -0.369340069 0 -3.6560018107 0.3731892889 0.9927888181 0 -3.8668422232 -0.1380844855 -0.4121813436 0 -2.4458790019 -0.0694750457 0.1621114962 0 -3.8965518504 1.8483801194 1.2554203831 0 -4.0016615086 -0.5069087561 2.1809286998 0 -4.4684437802 -1.450498002 -0.728357053 0 -1.4976386515 0.9055519566 -0.416444293 0 -5.275777541 -1.7409120838 -1.7589758887 0 0.7963343935 1.4182945451 -0.713183173 0 -5.8100735091 -3.1382182843 -1.9526815008 0 -5.7278985679 -0.7550253406 -2.805398171 0 3.9480863541 -0.4779420206 -0.3057352942 0 3.9287984174 0.2119594111 0.8436216446 0 5.004546685 -1.4541661861 -0.7018456618 0 4.9503069102 0.1037844544 1.9255262889 0 6.229372869 -1.2980140323 0.2205064615 0 5.8187105875 -1.1488305396 1.6967048466 0 2.7529768748 -0.0967607149 -1.1203834737 0 2.7208958505 1.0938614111 0.8597964413 0 -4.0479786675 0.6546901094 -1.128466562 0 -1.9897074659 -1.0043290811 0.4639171384 0 -3.2966389985 2.1911641513 2.1049045382 0 -3.6480395522 2.4659798738 0.3933163942 0 -4.9508008216 2.006300448 1.5043907284 0 -3.7623531242 -1.5581970635 2.0146906961 0 -3.450733828 -0.175026139 3.0660683172 0 -5.0712348791 -0.4373633835 2.403179028 0 -4.2175889429 -2.2607833042 -0.0486477206 0 0.6824349673 2.404075277 -0.2645915012 0 0.7013077564 1.4724649936 -1.796816391 0 -6.9066835309 -3.1408653443 -1.9460695167 0 -5.50249879 -3.540636975 -2.9253239854 0 -5.4631400232 -3.8230625495 -1.1759389605 0 -5.4251311543 -1.0946112074 -3.8027813378 0 -6.8221928044 -0.6884711746 -2.8173029232 0 -5.3325480279 0.2496631247 -2.6602525388 0 4.5947829169 -2.4700512431 -0.6356545589 0 5.2723859335 -1.3103341946 -1.7528861125 0 5.5688804031 1.0102978959 1.9258384298 0 4.4589681773 0.0792115793 2.9028339998 0 6.8974055055 -2.1543917353 0.0984368489 0 6.7940749066 -0.4093812661 -0.0848752298 0 6.7058545231 -1.1066413833 2.3336692636 0 5.2513145872 -2.0359156746 2.0014745787