Gaussian 16 GINC-VELLON ALCAMI OptimizationPrallethrin_RR CONF47 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.439,-.966,-.2243;-.5572,-.4011,1.7039;4.8914,-1.6977,-1.1343;-3.0896,-1.5589,.2509;-3.1062,-.0614,.2049;-1.87,-.8079,-.2538;-3.0736,-2.2354,1.5999;-3.861,-2.3387,-.7874;-3.8973,.7028,-.7781;-.6287,-.6965,.5397;-4.7232,1.7197,-.5213;1.7384,-.919,.3645;-5.4551,2.4114,-1.6329;-5.0111,2.2617,.8457;2.6374,-1.9736,-.2681;2.4182,.3991,.0766;3.6293,.2192,-.4655;3.8822,-1.2156,-.6889;1.7612,1.6826,.4301;4.6533,1.2531,-.8311;5.0594,2.0825,.296;5.3846,2.7743,1.2207;-2.9854,.4053,1.1764;-1.7096,-.8654,-1.3248;-2.5634,-1.6524,2.3623;-2.5868,-3.211,1.5406;-4.0987,-2.4011,1.9362;-3.474,-3.3558,-.8664;-3.8133,-1.8927,-1.7798;-4.914,-2.403,-.5081;-3.7846,.4048,-1.8164;1.6533,-1.054,1.446;2.1681,-2.4142,-1.15;2.8903,-2.7917,.4065;-5.2071,3.4754,-1.6639;-5.2203,1.9857,-2.6077;-6.5369,2.3485,-1.4913;-6.0745,2.1643,1.0779;-4.4577,1.7661,1.6399;-4.7801,3.3285,.8952;1.4595,1.6837,1.4785;.851,1.8223,-.157;2.4103,2.538,.2595;5.5311,.7439,-1.2369;4.2749,1.893,-1.6339;5.6789,3.3793,2.0437; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476396/Gau-4149255.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476396/" 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 Prallethrin_RR CONF47 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3403 1.4274 1.2032 1.2039 1.4983 1.5186 1.5093 1.5103 1.5152 1.4752 1.0845 1.4774 1.0845 1.0869 1.0919 1.0915 1.0911 1.089 1.0913 1.3349 1.0861 1.4999 1.4984 1.5234 1.5108 1.0932 1.093 1.0893 1.0929 1.0929 1.0875 1.0926 1.517 1.0918 1.0901 1.339 1.4846 1.4739 1.5005 1.091 1.0921 1.0872 1.4571 1.0929 1.0941 1.1998 1.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.9117 118.3963 119.2933 120.6735 115.9149 112.8616 122.9663 113.662 119.4131 113.1001 115.7007 122.2484 114.8794 119.0614 116.4693 114.2143 113.0477 110.8919 109.474 107.9472 107.8316 107.4485 110.4843 113.1196 110.3229 107.4683 107.8063 107.4341 126.7464 116.0522 117.1999 123.6109 110.3653 126.0227 120.7079 124.7378 114.5534 110.0655 111.0885 109.4567 105.0319 111.7954 109.3481 111.0523 112.1947 111.1297 107.8263 106.5188 107.8719 110.4018 113.8114 110.7255 107.4174 106.4397 107.7143 104.6836 111.1729 113.5453 109.2861 110.8721 107.2617 111.5217 120.6494 127.7981 110.3264 128.556 121.1176 126.186 126.1367 107.6752 110.6169 110.5794 112.2499 106.6143 108.3657 108.2111 113.2004 108.5138 110.2294 109.1824 109.3311 106.1318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 2 14 2 14 -1 -1 -2 -2 179.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.331 180.6243 179.5033 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 0.7336 -179.6234 145.8182 -98.2821 22.5702 -141.1443 6.9079 2.9222 150.9744 -0.3417 145.4659 -142.565 3.2426 -30.7619 -152.15 89.4647 39.7027 -81.6854 159.9294 -177.0212 61.5907 -56.7945 158.8878 38.3626 -82.0034 89.9394 -30.5857 -150.9518 -55.1851 -175.7103 63.9237 134.1993 -9.0139 -7.218 -150.4312 130.5108 -49.9507 -157.4101 22.1284 -16.9503 162.5882 133.3306 -47.0371 -156.6831 22.9492 -12.6826 166.9497 179.4495 -0.9181 -0.0843 179.5481 -120.9186 -0.1671 120.6973 59.4135 -179.835 -58.9706 -119.2545 1.6232 123.1277 60.398 -178.7243 -57.2197 128.2167 10.3348 -110.7227 8.5651 -109.3168 129.6257 -109.9141 132.204 11.1465 -126.7979 55.0683 -7.8306 174.0356 112.2858 -65.848 173.6294 -6.863 -67.2092 112.2984 50.8177 -129.6748 3.5594 -176.4729 -178.4724 1.4952 52.8599 -65.0168 174.0337 -124.9428 117.1804 -3.7691 -178.2404 2.2518 1.7892 -177.7187 57.7814 179.1487 -65.0231 -122.2541 -0.8868 114.9415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 650 A 628 A 984 650 1737.9583261907 46 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= 628 RedAO= T EigKep= 1.47D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.02D-07 NBFU= 627 Berny optimization. local minimum Step number 19 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00117 0.00209 0.00591 0.00645 0.00768 0.00771 0.00937 0.01009 0.01061 0.01307 0.01327 0.01392 0.01612 0.01851 0.02045 0.02104 0.02391 0.02456 0.02562 0.02909 0.02947 0.03276 0.03358 0.03959 0.04417 0.04528 0.04824 0.05050 0.05537 0.05602 0.05664 0.05845 0.05931 0.06483 0.06895 0.06939 0.07057 0.07177 0.07312 0.07412 0.07444 0.07593 0.07886 0.08008 0.08373 0.08468 0.09590 0.09854 0.10514 0.12384 0.14813 0.15333 0.15926 0.15981 0.15994 0.15997 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16011 0.16017 0.16040 0.16062 0.16085 0.16143 0.16302 0.16389 0.18486 0.18640 0.21611 0.22417 0.22783 0.23133 0.24500 0.24766 0.24907 0.25006 0.25019 0.25145 0.25882 0.26839 0.27949 0.28870 0.29693 0.29993 0.30724 0.31523 0.31843 0.31926 0.32483 0.32770 0.33022 0.34223 0.34341 0.34420 0.34472 0.34475 0.34484 0.34497 0.34515 0.34543 0.34579 0.34589 0.34651 0.34661 0.34689 0.34722 0.34800 0.34863 0.34896 0.35006 0.35085 0.35092 0.35253 0.35282 0.35464 0.35557 0.35998 0.37162 0.38042 0.40302 0.41548 0.55536 0.56900 0.62212 1.00043 1.02936 1.05069 -1.85081996e-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 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 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 2.57178 2.74295 2.28919 2.29210 2.85097 2.89716 2.86789 2.86984 2.90468 2.79257 2.04783 2.79219 2.04659 2.05799 2.06929 2.06850 2.06751 2.06146 2.06831 2.53453 2.05391 2.85042 2.84810 2.88848 2.86777 2.06376 2.07223 2.06364 2.07213 2.07166 2.05878 2.07163 2.88468 2.06425 2.06165 2.54344 2.81478 2.79692 2.85322 2.06746 2.06981 2.05856 2.76220 2.06956 2.07215 2.27141 2.00793 2.05712 2.05846 2.09323 2.09498 2.02069 1.97317 2.16375 1.97125 2.08955 1.94829 2.02675 2.13556 2.01577 2.06367 2.04123 1.99115 1.95893 1.92992 1.90910 1.88780 1.89516 1.88096 1.92090 1.97130 1.92192 1.88052 1.88412 1.88245 2.21593 2.02033 2.04691 2.15215 1.92589 2.20508 2.10881 2.18053 1.99385 1.91656 1.93391 1.88448 1.83896 1.97242 1.91802 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0.00004 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00011 0.00002 0.00014 0.00006 0.00015 0.00007 0.00003 0.00002 0.00004 0.00003 -0.00006 -0.00003 -0.00004 -0.00007 -0.00005 -0.00005 -0.00012 -0.00003 -0.00011 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 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0.00000 0.00010 0.00008 0.00006 -0.00008 -0.00012 -0.00006 -0.00010 -0.00008 -0.00012 0.00002 -0.00002 0.00003 -0.00001 0.00005 0.00001 0.00005 0.00002 0.00009 0.00007 -0.00025 -0.00022 -0.00021 -0.00030 -0.00027 -0.00025 -0.00006 -0.00002 -0.00004 0.00000 -0.00015 -0.00015 -0.00016 -0.00018 -0.00017 -0.00019 2.57176 2.74292 2.28923 2.29212 2.85099 2.89716 2.86791 2.86983 2.90467 2.79258 2.04783 2.79218 2.04660 2.05799 2.06929 2.06849 2.06751 2.06145 2.06831 2.53453 2.05391 2.85043 2.84811 2.88849 2.86778 2.06376 2.07223 2.06364 2.07213 2.07166 2.05878 2.07162 2.88467 2.06424 2.06165 2.54343 2.81479 2.79692 2.85323 2.06746 2.06982 2.05856 2.76220 2.06956 2.07216 2.27141 2.00793 2.05714 2.05843 2.09325 2.09497 2.02068 1.97319 2.16377 1.97123 2.08959 1.94828 2.02675 2.13561 2.01576 2.06367 2.04122 1.99112 1.95891 1.92991 1.90909 1.88780 1.89518 1.88097 1.92088 1.97128 1.92191 1.88054 1.88413 1.88246 2.21590 2.02035 2.04693 2.15214 1.92591 2.20506 2.10882 2.18052 1.99385 1.91658 1.93391 1.88450 1.83896 1.97243 1.91797 1.93347 1.95769 1.93387 1.88797 1.85947 1.88780 1.92447 1.98501 1.92462 1.88296 1.85855 1.88326 1.82324 1.92880 1.99129 1.90357 1.93105 1.88452 1.94332 2.10007 2.23957 1.92645 2.25184 2.10487 2.19986 2.20262 1.88067 1.92299 1.91737 1.95736 1.85558 1.90480 1.90283 1.98568 1.87761 1.91779 1.91050 1.90677 1.86127 3.13383 3.14977 3.14191 3.14010 0.00120 3.13094 2.58307 -1.67578 0.42546 -2.47178 0.13787 0.05507 2.66471 -0.02557 2.53769 -2.49347 0.06979 -0.57036 -2.68007 1.53431 0.66067 -1.44904 2.76533 -3.13771 1.03577 -1.03304 2.76316 0.66071 -1.44492 1.54894 -0.55351 -2.65915 -0.96530 -3.06775 1.10980 2.31698 -0.16911 -0.13551 -2.62159 2.53119 -0.61556 -2.48627 0.65017 -0.06328 3.07316 2.38469 -0.76920 -2.69008 0.43922 -0.18594 2.94336 3.14040 -0.00266 0.00403 -3.13903 -2.11209 -0.00051 2.11114 1.03082 -3.14078 -1.02913 -2.10899 0.00859 2.12667 1.03122 -3.13438 -1.01630 2.22678 0.18170 -1.94561 0.14331 -1.90177 2.25409 -1.95116 2.28695 0.15963 -2.20017 0.96189 -0.12824 3.03382 2.00181 -1.11931 3.03191 -0.11719 -1.18888 1.94520 0.88156 -2.26754 0.05461 -3.09575 -3.10951 0.02332 0.94704 -1.09161 3.07253 -2.17025 2.07429 -0.04475 -3.10684 0.04227 0.04266 -3.09141 1.02713 -3.13668 -1.11691 -2.12401 -0.00463 2.01514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001761 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.244432e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3609 1.4515 1.2114 1.2129 1.5087 1.5331 1.5176 1.5187 1.5371 1.4778 1.0837 1.4776 1.083 1.089 1.095 1.0946 1.0941 1.0909 1.0945 1.3412 1.0869 1.5084 1.5072 1.5285 1.5176 1.0921 1.0966 1.092 1.0965 1.0963 1.0895 1.0963 1.5265 1.0924 1.091 1.3459 1.4895 1.4801 1.5099 1.0941 1.0953 1.0893 1.4617 1.0952 1.0965 1.202 1.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.8641 117.941 119.9333 120.0335 115.7769 113.0542 123.974 112.9445 119.7226 111.6286 116.1244 122.3588 115.4951 118.2395 116.9539 114.0842 112.2385 110.5761 109.3836 108.1627 108.5847 107.7712 110.0594 112.947 110.1177 107.7456 107.9521 107.8565 126.9635 115.7563 117.2796 123.3089 110.3453 126.3419 120.8258 124.935 114.2392 109.8106 110.8047 107.9728 105.3646 113.0115 109.8943 110.7804 112.1676 110.8027 108.1723 106.5395 108.1628 110.2645 113.7334 110.2736 107.8845 106.4869 107.9022 104.4642 110.5119 114.0928 109.0657 110.6423 107.9743 111.3447 120.3272 128.3158 110.3772 129.0193 120.6017 126.043 126.2012 107.7543 110.1793 109.8593 112.1486 106.3171 109.1348 109.0238 113.7702 107.5804 109.8813 109.4632 109.2497 106.6427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 2 14 2 -1 -1 -2 179.5556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.469 180.0169 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 0.0685 179.3888 147.986 -96.0285 24.3661 -141.6241 7.8996 3.152 152.6757 -1.4667 145.3963 -142.8658 3.9972 -32.6644 -153.542 87.9238 37.8698 -83.0079 158.458 -179.7613 59.3611 -59.1731 158.3396 37.8785 -82.7658 88.7692 -31.692 -152.3362 -55.2861 -175.7472 63.6085 132.757 -9.6885 -7.7588 -150.2043 145.0253 -35.2717 -142.4548 37.2482 -3.6291 176.0739 136.6278 -44.0773 -154.1366 25.1582 -10.6572 168.6377 179.9294 -0.1535 0.2303 -179.8526 -121.0259 -0.0411 120.9472 59.0486 -179.9666 -58.9783 -120.8662 0.4615 121.8189 59.0558 -179.6165 -58.2591 127.5821 10.4087 -111.4764 8.2083 -108.9651 129.1499 -111.799 131.0276 9.1425 -126.0558 55.1195 -7.3446 173.8307 114.6997 -64.125 173.7143 -6.7134 -68.1198 111.4525 50.5067 -129.921 3.1262 -177.3746 -178.1667 1.3324 54.2758 -62.5319 176.0551 -124.3289 118.8633 -2.5497 -178.0055 2.423 2.4465 -177.1249 58.8588 -179.7101 -63.9849 -121.6867 -0.2556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457818173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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2.815587 1.094503 3.343064 4.751170 4.372459 6.946586 5.181870 5.272386 7.694745 7.916150 9.008717 8.995755 7.860003 10.311674 11.037833 11.730825 3.832027 3.681276 3.807656 3.187077 2.606707 1.770063 1.766400 0.000000 4.858810 4.935794 9.144570 2.885369 2.181969 2.831177 4.319802 2.838929 1.086881 4.190727 2.077604 6.246069 2.632986 3.485691 7.196542 6.648628 7.710431 8.097883 6.250624 8.711236 9.441464 10.154334 3.113951 2.613729 4.780641 5.027500 4.593008 3.823200 2.224731 3.158865 0.000000 2.068285 2.304236 4.234569 4.934497 5.016350 3.915045 4.887076 6.111955 6.223104 2.475503 7.093135 1.092094 8.393607 7.178075 2.198668 2.150249 3.059728 3.123941 2.920890 4.463759 4.849045 5.439489 4.832644 4.352649 4.319830 4.807769 5.934900 6.095672 6.427107 7.007596 6.619625 0.000000 2.436950 4.455292 2.831518 5.625825 5.988171 4.483880 6.062611 6.182974 6.868067 3.722567 7.968825 2.167885 8.969741 8.568513 1.092353 3.084287 3.093200 2.147748 4.413296 4.448626 5.562094 6.576810 6.332478 4.208023 6.010199 5.714629 7.140941 5.890749 6.158095 7.258043 6.788106 2.979002 0.000000 3.151641 4.444648 2.760450 6.240690 6.676199 5.267268 6.265151 7.016127 7.792429 4.156141 8.847250 2.210898 10.017573 9.206477 1.090981 3.258626 3.233782 2.166717 4.633799 4.601680 5.371477 6.189833 6.779817 5.323468 6.000569 5.817115 7.335703 6.667997 7.231447 8.019315 7.904035 2.406100 1.766066 0.000000 7.148830 6.873222 11.020025 5.840212 4.536867 5.559509 7.011501 6.129478 3.205558 6.472347 2.156702 8.259891 1.096577 2.796724 9.430788 8.082746 9.115856 9.952214 7.138351 9.685633 10.130311 10.627386 4.793081 5.494362 7.112946 7.941938 7.127380 7.175295 5.604695 6.184008 3.403292 8.617978 9.221111 10.283488 0.000000 6.844673 6.820607 10.876478 5.059179 4.087903 5.000054 6.367903 4.942301 2.611481 6.209273 2.170432 8.139543 1.092032 3.484032 9.150968 8.236668 9.250422 9.847441 7.566922 10.003526 10.649221 11.288760 4.696175 4.763414 6.732761 7.186838 6.437714 5.949590 4.272476 4.940866 2.294631 8.553288 8.766340 9.956034 1.772556 0.000000 7.785504 7.253360 12.016617 5.620431 4.537348 5.811151 6.651880 5.701343 3.205331 6.912692 2.156942 9.005993 1.096525 2.796515 10.183503 9.081943 10.210551 10.915441 8.217928 10.953788 11.407495 11.895979 4.816795 5.874853 6.894623 7.611528 6.503801 6.781059 5.311260 5.447721 3.404663 9.242252 9.934986 10.926879 1.757683 1.772408 0.000000 7.167162 5.938325 11.504215 5.071738 3.846795 5.325985 5.627624 5.754595 3.236563 6.034369 2.148919 8.164737 2.788421 1.096274 9.546816 8.245794 9.514289 10.316977 7.217983 10.306020 10.484669 10.771019 3.507483 5.842455 5.510077 6.712356 5.441649 6.812173 5.798792 5.528805 4.112118 8.117619 9.560269 10.163039 3.144311 3.790762 2.604511 0.000000 5.642214 4.238616 9.934026 4.027479 2.711756 4.044153 4.477526 5.088182 2.715620 4.469050 2.186360 6.525633 3.494062 1.089461 7.955451 6.633751 7.937867 8.730909 5.634601 8.796314 8.941121 9.225309 2.038418 4.734746 4.139265 5.542795 4.556073 6.052091 5.262157 5.131935 3.791117 6.406616 8.073358 8.533916 3.803004 4.337272 3.806045 1.767006 0.000000 6.480466 5.479141 10.468927 5.323225 3.854893 5.059831 6.058340 6.186241 3.241612 5.535428 2.149021 7.344510 2.782525 1.096257 8.750243 7.140408 8.338165 9.302091 5.969326 8.955000 9.086992 9.359244 3.484744 5.468119 5.791636 7.095051 6.182264 7.212601 6.074718 6.261619 4.114562 7.410642 8.826416 9.479220 2.598247 3.786873 3.134115 1.756623 1.767190 0.000000 3.335943 2.854802 5.500678 5.682381 4.991840 4.493035 5.916582 7.035121 5.833330 3.288422 6.224048 2.851881 7.417836 5.952186 4.232872 2.130706 3.269604 4.367102 1.094054 3.994174 3.871849 4.163025 4.516773 4.959669 5.167883 6.319404 6.804271 7.422136 7.169380 7.802668 6.461104 2.741076 4.924022 4.834056 7.334272 7.821137 8.268099 6.941375 5.268969 5.807766 0.000000 2.784792 3.110664 5.470134 5.108982 4.259762 3.704121 5.784484 6.257864 4.781911 2.915895 5.213143 2.904808 6.221651 5.284177 4.189926 2.127623 3.239672 4.333697 1.095296 3.951775 4.321515 4.932158 4.105225 3.859718 5.300731 6.248526 6.680885 6.732773 6.145722 7.081527 5.230780 3.344561 4.525597 5.069215 6.089091 6.481245 7.183982 6.363392 4.865649 5.104011 1.752133 0.000000 4.054088 4.359035 5.135107 6.800794 5.986773 5.413367 7.315426 7.989994 6.512765 4.412526 6.809874 3.532833 7.745182 6.687317 4.568012 2.151464 2.735469 4.163176 1.089344 2.844717 2.767622 3.234747 5.703100 5.563921 6.700189 7.708037 8.229035 8.399254 7.899366 8.826074 6.980884 3.875250 5.156450 5.379792 7.455964 8.061856 8.691217 7.734583 6.241733 6.323047 1.779031 1.778816 0.000000 5.472579 6.848681 2.508138 9.083902 8.760399 7.629921 9.581803 9.967992 9.370777 6.576425 10.001215 4.443125 10.831240 10.233275 4.082995 3.404748 2.116115 2.604273 4.257850 1.095163 2.098264 3.202209 8.771392 7.430978 9.150736 9.560011 10.649010 10.002650 9.792209 10.997813 9.499401 5.083965 4.596809 4.706281 10.612598 10.841864 11.878025 11.318562 9.808942 9.991033 5.009126 4.960142 3.939346 0.000000 4.998571 6.279228 3.691541 8.360313 7.791683 6.846304 9.035817 9.262042 8.204318 5.951585 8.686873 4.293091 9.405660 8.910556 4.431263 2.943560 2.146655 3.281112 3.282612 1.096537 2.096614 3.197861 7.805935 6.614056 8.614993 9.198264 10.052950 9.473740 8.987883 10.244489 8.354591 5.033958 4.821245 5.309934 9.085808 9.453992 10.455555 9.999005 8.603110 8.563866 4.221718 3.774923 2.752646 1.757740 0.000000 7.261234 7.356380 6.035807 10.289176 9.634613 9.004161 10.454415 11.571363 10.327449 7.734931 10.563090 6.130019 11.532478 10.180344 6.617297 4.885821 4.546038 5.652252 4.652459 3.726195 2.264512 1.062552 9.171551 9.250837 9.653967 10.687694 11.371624 11.836140 11.615519 12.413930 10.862792 6.115904 7.521104 7.006426 11.163981 11.933490 12.416539 11.134647 9.603439 9.726189 4.675965 5.638737 3.923762 4.220755 4.218490 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.502,-1.0975,-.2764;-.4753,-.5722,1.6983;4.9951,-1.6568,-1.2468;-3.0743,-1.6376,.277;-3.0409,-.13,.2291;-1.823,-.9315,-.2579;-3.0453,-2.3066,1.6389;-3.8855,-2.4105,-.7481;-3.8149,.683,-.732;-.5708,-.8431,.5214;-4.3724,1.8823,-.5085;1.8224,-1.0402,.3237;-5.1362,2.5944,-1.5969;-4.3104,2.6331,.7968;2.7478,-2.0439,-.3637;2.4603,.3175,.0941;3.6739,.1985,-.4757;3.9696,-1.2223,-.7665;1.7544,1.5606,.5124;4.6696,1.2781,-.8259;5.1012,2.0758,.3204;5.4483,2.7296,1.2674;-2.8615,.3196,1.1986;-1.6736,-.9952,-1.3287;-2.4639,-1.7394,2.3644;-2.6139,-3.3104,1.5654;-4.0681,-2.4092,2.0151;-3.5143,-3.4369,-.8239;-3.8448,-1.9678,-1.7443;-4.9357,-2.4532,-.4426;-3.9347,.255,-1.7238;1.714,-1.2235,1.3948;2.2759,-2.446,-1.2631;3.0405,-2.8844,.2673;-4.6888,3.5726,-1.8101;-5.1604,2.0212,-2.5261;-6.1703,2.7853,-1.286;-5.322,2.8191,1.1762;-3.7514,2.1145,1.5749;-3.8483,3.616,.6481;1.4819,1.5021,1.5703;.8151,1.6597,-.0423;2.3594,2.4515,.3482;5.5392,.7914,-1.28;4.2468,1.9418,-1.5896;5.7634,3.3047,2.1034; 0.4449231 0.1246995 0.1083408 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 645 644 644 644 645 MxSgAt= 46 MxSgA2= 46. 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= 628 RedAO= T EigKep= 1.59D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.24D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 46 MxSgA2= 46. 1 -1.65813006e+00 5.40478098e-01 -8.86634786e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001540185 -0.003865655 -0.012502863 0.000579026 0.003345101 0.014257870 0.013060674 -0.006571520 -0.005637807 -0.003278550 -0.005588298 0.001574668 -0.004711486 0.007686391 0.002905078 0.007484862 0.000063178 -0.005311057 0.000253468 -0.001215615 0.003960703 -0.001648493 -0.002036477 -0.003521990 0.002076977 -0.001437743 -0.002220063 -0.010974203 0.000133440 -0.003706474 -0.001034378 0.001310442 -0.000138645 0.008462591 -0.000980093 0.005084552 -0.001335096 0.001145800 -0.002930771 0.000071082 0.000594472 0.003728294 -0.001610368 -0.005874728 0.000646240 -0.003255459 0.003310994 0.002320246 0.002140758 -0.000492638 -0.001742727 -0.007026758 0.004225094 0.002947903 -0.000513014 0.003313339 0.000458848 0.002822557 0.001625761 -0.001329713 0.000636747 0.000797458 -0.001698525 0.001370840 0.002465910 0.004140921 0.001099305 -0.000790578 -0.000097518 0.001173284 0.000053490 0.000849557 0.001833718 0.001726120 0.000159700 0.001059562 -0.001921365 -0.000426292 -0.002308792 -0.000356306 0.000222987 0.000960796 -0.002014349 0.000297353 0.000196247 0.000924137 -0.001011431 -0.002056212 -0.000084476 0.000929219 0.000210175 -0.000735153 -0.000582229 -0.002456267 0.000563623 -0.000271432 -0.000709128 0.000789794 -0.000648642 0.001078853 -0.000653507 0.000371780 0.000501639 0.002415667 0.000353232 0.000534395 -0.000941186 -0.001677855 -0.002433726 -0.000029237 0.000770299 -0.002432986 -0.000075749 0.000118961 0.000893115 -0.000968266 0.000896623 0.000380947 0.002404404 -0.000304689 -0.001112899 -0.000898213 0.001878211 -0.002329624 -0.001114284 -0.000870174 0.001274626 0.000818526 -0.000502621 0.000632735 -0.001979766 -0.000411998 -0.001039041 0.001136698 -0.000983036 -0.000062681 -0.000224635 -0.000344695 0.014257870 0.003253737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.369092513499 -964.369095185810 -0.000002672311 -964.369095202137 -0.000000016327 -964.369095208964 -0.000000006826 -964.369095211180 -0.000000002217 -964.369095211681 -0.000000000501 -964.369095211479 0.000000000202 -964.369095211572 -0.000000000094 -964.369095211463 0.000000000110 -964.369095211 9 9.601658959249e+02 -5.711864352930e+03 2.053654361158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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) PT61495.200S Fri Sep 6 04:30:40 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.217355 -0.213788 -0.293985 0.273139 0.650561 -0.036813 -0.539777 -0.548354 -0.018131 -0.670026 -0.009002 -0.684524 -0.601949 -0.744206 -0.457767 0.608310 0.647443 -0.103446 -0.636206 -0.736983 1.034674 -0.919092 0.143789 0.152544 0.167629 0.139520 0.143062 0.147756 0.126820 0.145354 0.094018 0.211440 0.204631 0.193790 0.143715 0.133155 0.145194 0.149870 0.133177 0.146215 0.186475 0.170572 0.166287 0.195235 0.190635 0.151685 -0.00000 -19.17866 -19.11957 -19.11642 -10.31287 -10.26446 -10.25276 -10.21540 -10.20990 -10.20970 -10.19859 -10.19829 -10.19551 -10.18882 -10.18695 -10.18218 -10.18122 -10.17418 -10.17367 -10.17160 -10.17087 -10.16672 -10.16574 -1.11726 -1.05014 -1.03294 -0.89570 -0.88007 -0.81889 -0.80964 -0.76981 -0.75469 -0.74312 -0.72147 -0.70427 -0.70105 -0.69380 -0.68359 -0.63898 -0.58749 -0.57399 -0.56539 -0.54819 -0.54734 -0.53018 -0.50736 -0.49418 -0.48775 -0.48114 -0.47754 -0.47276 -0.46186 -0.46161 -0.44707 -0.44275 -0.43888 -0.43166 -0.42907 -0.42392 -0.41470 -0.41088 -0.40982 -0.40180 -0.39989 -0.39422 -0.39342 -0.38521 -0.38164 -0.37894 -0.37556 -0.36564 -0.36413 -0.33993 -0.33100 -0.31797 -0.29858 -0.29161 -0.28767 -0.28201 -0.27170 -0.25894 -0.23709 -0.06353 -0.02125 -0.00814 0.00146 0.00601 0.00699 0.01246 0.01538 0.01880 0.02214 0.02416 0.02869 0.03055 0.03371 0.03465 0.03983 0.04290 0.04533 0.05009 0.05106 0.05605 0.05754 0.06038 0.06214 0.06452 0.06925 0.07257 0.07386 0.07691 0.08090 0.08391 0.08762 0.09264 0.09534 0.09807 0.10022 0.10459 0.10570 0.11053 0.11310 0.11365 0.11908 0.12055 0.12339 0.13041 0.13319 0.13597 0.13760 0.13851 0.14204 0.14399 0.14819 0.15136 0.15799 0.15912 0.16295 0.16503 0.17008 0.17099 0.17336 0.17432 0.17889 0.18151 0.18352 0.18631 0.18858 0.19188 0.19291 0.19573 0.19887 0.20055 0.20412 0.20848 0.20944 0.21207 0.21294 0.21623 0.21791 0.22101 0.22439 0.22491 0.22951 0.23083 0.23537 0.23650 0.23763 0.24102 0.24385 0.24538 0.24816 0.25069 0.25518 0.25830 0.25892 0.26272 0.26473 0.26978 0.27360 0.27390 0.27676 0.28134 0.28426 0.28617 0.29030 0.29627 0.29788 0.30082 0.30385 0.30730 0.31048 0.31413 0.31758 0.32166 0.32889 0.33043 0.33753 0.34099 0.34582 0.34994 0.35539 0.36327 0.36694 0.36766 0.37570 0.38024 0.38065 0.38758 0.39358 0.40168 0.40183 0.41257 0.42417 0.42538 0.42841 0.43060 0.44252 0.44610 0.44923 0.46273 0.46471 0.47234 0.47608 0.48126 0.48783 0.50251 0.50641 0.51315 0.51597 0.51888 0.53284 0.53741 0.54114 0.54921 0.55631 0.56400 0.56765 0.57446 0.57603 0.58250 0.58995 0.59267 0.59600 0.60168 0.60915 0.61217 0.61467 0.62162 0.62893 0.62978 0.63483 0.64091 0.64756 0.65127 0.65286 0.65365 0.65843 0.66172 0.66683 0.66812 0.67197 0.67759 0.68293 0.68491 0.68616 0.69096 0.69262 0.69989 0.70260 0.70703 0.71338 0.71861 0.72026 0.72421 0.72927 0.73029 0.73225 0.73454 0.73996 0.74594 0.75081 0.75751 0.76006 0.76638 0.77588 0.77866 0.78154 0.78361 0.79088 0.80068 0.81244 0.82455 0.83161 0.83590 0.84161 0.84990 0.87031 0.88110 0.89407 0.89915 0.90691 0.91301 0.92710 0.93109 0.93621 0.95068 0.96577 0.97579 0.97911 0.99475 1.00227 1.01933 1.02224 1.03586 1.04087 1.05618 1.07015 1.07204 1.08152 1.08661 1.09267 1.10175 1.12217 1.13680 1.14806 1.15172 1.17073 1.17753 1.19243 1.20837 1.22355 1.22615 1.22974 1.23658 1.24937 1.25999 1.27433 1.27897 1.28924 1.29273 1.30758 1.32067 1.32422 1.33686 1.35495 1.35647 1.37030 1.37363 1.37908 1.39826 1.40274 1.40758 1.41206 1.42784 1.43034 1.43914 1.44825 1.45043 1.45724 1.46084 1.46895 1.48637 1.49228 1.49857 1.50202 1.50586 1.50920 1.51929 1.53587 1.54450 1.54837 1.55301 1.56800 1.57397 1.57824 1.57946 1.59016 1.59378 1.59733 1.60362 1.60598 1.61080 1.61805 1.62612 1.63754 1.64639 1.64942 1.66027 1.66061 1.66835 1.67222 1.67781 1.68293 1.69225 1.69304 1.70509 1.70724 1.71595 1.71963 1.72063 1.73316 1.73945 1.74085 1.74854 1.75320 1.75827 1.76985 1.78655 1.79119 1.80349 1.82234 1.82936 1.83053 1.84481 1.84892 1.85344 1.86711 1.87502 1.88809 1.89267 1.89680 1.90166 1.91268 1.92353 1.95189 1.95732 1.96400 1.97140 1.98829 1.99763 1.99830 2.01927 2.02244 2.03128 2.04558 2.05369 2.06035 2.07361 2.08049 2.08779 2.10100 2.10581 2.11647 2.13043 2.13407 2.13943 2.15933 2.16820 2.17796 2.18471 2.20365 2.20442 2.21562 2.23492 2.25991 2.27441 2.30246 2.30624 2.31554 2.32568 2.33533 2.35551 2.37059 2.38660 2.40589 2.41946 2.42950 2.44009 2.45881 2.46231 2.46983 2.47404 2.48152 2.48481 2.49600 2.50631 2.51006 2.51936 2.53113 2.53600 2.53868 2.54286 2.54760 2.55151 2.55490 2.57250 2.58296 2.58969 2.60008 2.60546 2.61741 2.62462 2.63185 2.63247 2.64430 2.65085 2.65443 2.66100 2.68019 2.68613 2.69110 2.70951 2.71396 2.72299 2.72765 2.73862 2.74360 2.76606 2.76896 2.77596 2.78544 2.80259 2.82181 2.83302 2.84657 2.84998 2.86003 2.86898 2.87420 2.87913 2.88480 2.89227 2.90122 2.90941 2.91397 2.92836 2.94146 2.94999 2.96148 2.97936 2.99055 3.00797 3.02153 3.03188 3.04296 3.04410 3.06597 3.07714 3.08629 3.09461 3.10837 3.11720 3.13664 3.15276 3.16692 3.18478 3.20308 3.21878 3.22236 3.25286 3.25954 3.27664 3.30019 3.32744 3.35399 3.36417 3.37692 3.38576 3.44907 3.48603 3.52476 3.55907 3.57940 3.61935 3.64450 3.66972 3.69152 3.70023 3.74611 3.75461 3.78726 3.79591 3.81213 3.81319 3.82142 3.82788 3.83327 3.84121 3.84251 3.86740 3.87076 3.91716 4.03144 4.08023 4.13775 4.14732 4.16230 4.21976 4.26275 4.26919 4.29783 4.39111 4.39966 4.52016 4.56237 4.58720 5.07748 5.10090 5.13877 5.22633 5.30326 5.39479 5.66078 5.74853 5.90548 23.55249 23.64261 23.68706 23.79784 23.82135 23.85734 23.87770 23.88584 23.89407 23.92857 23.94401 23.96104 23.98082 23.98481 23.98573 24.01573 24.19937 24.24239 25.13668 49.92650 50.02795 50.03418 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.193119 -0.206970 -0.292720 0.273423 0.688685 0.021697 -0.537461 -0.517067 -0.202094 -0.757736 0.146097 -0.579194 -0.603743 -0.763471 -0.479174 0.614930 0.606550 -0.106395 -0.670150 -0.741688 1.021124 -0.915402 0.140463 0.156202 0.166455 0.140502 0.144156 0.150310 0.127577 0.149351 0.092057 0.212244 0.205683 0.194107 0.144217 0.135034 0.146437 0.150241 0.138338 0.148075 0.188891 0.173047 0.166768 0.195392 0.190197 0.151895 -0.00000 -1.71697432e+00 5.48195084e-01 -4.47819364e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3641 1.3934 -0.1138 4.5826 -149.8185 -128.8737 -134.7388 8.0121 8.8801 -1.0958 -12.0082 8.9366 3.0716 8.0121 8.8801 -1.0958 -181.0295 -10.7787 -4.1039 -20.8332 59.7045 45.0071 5.2140 9.9156 17.2590 -8.8374 -11429.8355 -2606.7207 -891.2617 217.4367 227.2321 -27.0538 24.2332 27.2512 27.8255 -2200.1489 -1848.6694 -562.4405 -19.6989 87.1239 68.7395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3690952 2.885E-9 7.058E-6 -9.3333912,6.951366,2.3820252,5.5593143,6.5136296,-0.617544 C01[X(C19H24O3)] -1.7309202 0.5009151 -0.0593588 0.000018335 0.000013012 0.000010336 0.000000779 0.000005750 0.000021574 0.000010454 -0.000003488 -0.000005619 -0.000016059 -0.000012754 -0.000013819 -0.000002127 0.000013982 0.000000648 0.000008433 -0.000003203 0.000018336 0.000000909 0.000003165 0.000017228 0.000000217 -0.000002304 -0.000004748 -0.000004771 0.000003430 -0.000005193 -0.000012294 -0.000006934 -0.000032872 0.000005117 -0.000007804 0.000000951 -0.000020961 -0.000016138 -0.000003510 -0.000001707 0.000004053 -0.000006666 0.000000176 0.000003004 0.000009224 0.000000523 -0.000005251 -0.000009922 0.000016951 0.000007752 -0.000005086 -0.000008310 -0.000015996 0.000002276 -0.000014168 0.000010600 0.000009086 -0.000005746 0.000006409 0.000005475 0.000007894 0.000004296 -0.000003728 -0.000000244 -0.000003716 -0.000002343 -0.000000612 -0.000000279 -0.000000474 0.000001574 -0.000002643 -0.000000110 0.000002086 -0.000000447 -0.000001196 0.000001557 -0.000000248 -0.000004134 -0.000000598 0.000000915 -0.000001374 0.000002308 0.000001386 -0.000003929 0.000001188 0.000003393 0.000001575 -0.000000165 0.000003615 0.000002999 0.000002474 0.000000074 0.000002069 0.000000967 -0.000000130 0.000000965 0.000003787 0.000005584 -0.000001333 0.000001004 0.000001489 0.000002733 0.000003003 0.000003838 0.000002421 0.000000031 -0.000001685 0.000001349 0.000000565 -0.000000095 0.000002995 0.000001808 -0.000000379 0.000001024 0.000000886 -0.000001380 -0.000001925 0.000000864 0.000000343 -0.000003460 -0.000001419 -0.000001713 -0.000002867 -0.000000848 -0.000002664 -0.000001898 -0.000000567 -0.000003046 -0.000001894 -0.000001083 -0.000003431 0.000000513 -0.000002509 -0.000000326 0.000002193 -0.000000226 -0.000000915 0.000001040 0.000000522 0.000000876 0.000001089 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4057,-1.0641,-.2685;-.5994,-.5562,1.6967;4.9191,-1.5052,-1.2051;-3.1584,-1.6989,.2629;-3.1657,-.1912,.2077;-1.923,-.9615,-.2669;-3.1207,-2.3603,1.6282;-3.941,-2.4986,-.764;-3.9548,.5958,-.7627;-.6792,-.8352,.5206;-4.5463,1.7804,-.5491;1.7198,-.9679,.3404;-5.3216,2.4662,-1.6463;-4.514,2.5389,.7528;2.677,-1.9493,-.3356;2.3221,.4056,.1084;3.5424,.317,-.4524;3.8788,-1.0965,-.7341;1.5796,1.631,.5156;4.5108,1.4217,-.8011;4.9125,2.2364,.3441;5.2349,2.9039,1.2903;-3.0054,.2677,1.1762;-1.7644,-1.0263,-1.3363;-2.56,-1.7741,2.3549;-2.6615,-3.3523,1.5628;-4.1429,-2.489,1.9979;-3.5414,-3.5148,-.8321;-3.9052,-2.0597,-1.762;-4.9916,-2.5685,-.4655;-4.0558,.1599,-1.7533;1.609,-1.149,1.4116;2.2226,-2.3684,-1.2362;2.9881,-2.7784,.3016;-4.8995,3.4552,-1.8612;-5.3236,1.8881,-2.5727;-6.3626,2.6303,-1.3435;-5.5329,2.6991,1.1243;-3.9465,2.0395,1.5373;-4.0778,3.5333,.6024;1.3014,1.5701,1.572;.6419,1.7017,-.046;2.1613,2.5372,.3512;5.3965,.9567,-1.2468;4.0754,2.07,-1.5709;5.5283,3.4914,2.1256; Gaussian 16 GINC-VELLON ALCAMI Optimization Prallethrin_RR CONF47 gas EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4057,-1.0641,-.2685;-.5994,-.5562,1.6967;4.9191,-1.5052,-1.2051;-3.1584,-1.6989,.2629;-3.1657,-.1912,.2077;-1.923,-.9615,-.2669;-3.1207,-2.3603,1.6282;-3.941,-2.4986,-.764;-3.9548,.5958,-.7627;-.6792,-.8352,.5206;-4.5463,1.7804,-.5491;1.7198,-.9679,.3404;-5.3216,2.4662,-1.6463;-4.514,2.5389,.7529;2.677,-1.9493,-.3356;2.3221,.4056,.1084;3.5424,.317,-.4524;3.8788,-1.0965,-.7341;1.5796,1.631,.5156;4.5108,1.4217,-.8011;4.9125,2.2364,.3441;5.2349,2.9039,1.2903;-3.0054,.2677,1.1762;-1.7644,-1.0263,-1.3363;-2.56,-1.7741,2.3549;-2.6615,-3.3523,1.5628;-4.1429,-2.489,1.9979;-3.5414,-3.5148,-.8321;-3.9052,-2.0597,-1.762;-4.9916,-2.5685,-.4655;-4.0558,.1599,-1.7533;1.609,-1.149,1.4116;2.2226,-2.3684,-1.2362;2.9881,-2.7784,.3016;-4.8995,3.4552,-1.8612;-5.3236,1.8881,-2.5727;-6.3626,2.6303,-1.3435;-5.5329,2.6991,1.1243;-3.9465,2.0395,1.5373;-4.0778,3.5333,.6024;1.3014,1.5701,1.572;.6419,1.7017,-.046;2.1613,2.5372,.3512;5.3965,.9567,-1.2468;4.0754,2.07,-1.5709;5.5283,3.4914,2.1256; Optimization Prallethrin_RR CONF47 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3609 1.4515 1.2114 1.2129 1.5087 1.5331 1.5176 1.5187 1.5371 1.4778 1.0837 1.4776 1.083 1.089 1.095 1.0946 1.0941 1.0909 1.0945 1.3412 1.0869 1.5084 1.5072 1.5285 1.5176 1.0921 1.0966 1.092 1.0965 1.0963 1.0895 1.0963 1.5265 1.0924 1.091 1.3459 1.4895 1.4801 1.5099 1.0941 1.0953 1.0893 1.4617 1.0952 1.0965 1.202 1.0626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.8641 117.941 119.9333 120.0335 115.7769 113.0542 123.974 112.9445 119.7226 111.6286 116.1244 122.3588 115.4951 118.2395 116.9539 114.0842 112.2385 110.5761 109.3836 108.1627 108.5847 107.7712 110.0594 112.947 110.1177 107.7456 107.9521 107.8565 126.9635 115.7563 117.2796 123.3089 110.3453 126.3419 120.8258 124.935 114.2392 109.8106 110.8047 107.9728 105.3646 113.0115 109.8943 110.7804 112.1676 110.8027 108.1723 106.5395 108.1628 110.2645 113.7334 110.2736 107.8845 106.4869 107.9022 104.4642 110.5119 114.0928 109.0657 110.6423 107.9743 111.3447 120.3272 128.3158 110.3772 129.0193 120.6017 126.043 126.2012 107.7543 110.1793 109.8593 112.1486 106.3171 109.1348 109.0238 113.7702 107.5804 109.8813 109.4632 109.2497 106.6427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 2 14 2 14 -1 -1 -2 -2 179.5556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.469 180.0169 179.9145 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 0.0685 179.3888 147.986 -96.0285 24.3661 -141.6241 7.8996 3.152 152.6757 -1.4667 145.3963 -142.8658 3.9972 -32.6644 -153.542 87.9238 37.8698 -83.0079 158.458 -179.7613 59.3611 -59.1731 158.3396 37.8785 -82.7658 88.7692 -31.692 -152.3362 -55.2861 -175.7472 63.6085 132.757 -9.6885 -7.7588 -150.2043 145.0253 -35.2717 -142.4548 37.2482 -3.6291 176.0739 136.6278 -44.0773 -154.1366 25.1582 -10.6572 168.6377 179.9294 -0.1535 0.2303 -179.8526 -121.0259 -0.0411 120.9472 59.0486 -179.9666 -58.9783 -120.8662 0.4615 121.8189 59.0558 -179.6165 -58.2591 127.5821 10.4087 -111.4764 8.2083 -108.9651 129.1499 -111.799 131.0276 9.1425 -126.0558 55.1195 -7.3446 173.8307 114.6997 -64.125 173.7143 -6.7134 -68.1198 111.4525 50.5067 -129.921 3.1262 -177.3746 -178.1667 1.3324 54.2758 -62.5319 176.0551 -124.3289 118.8633 -2.5497 -178.0055 2.423 2.4465 -177.1249 58.8588 -179.7101 -63.9849 -121.6867 -0.2556 115.4696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00105 0.00108 0.00125 0.00138 0.00180 0.00242 0.00259 0.00266 0.00602 0.00809 0.01296 0.01398 0.01446 0.01695 0.01876 0.01908 0.01978 0.02107 0.02399 0.02418 0.02840 0.02900 0.03481 0.03714 0.03944 0.04082 0.04317 0.04433 0.04545 0.04608 0.04611 0.04742 0.05186 0.05381 0.05526 0.05633 0.05702 0.05842 0.06003 0.06149 0.06243 0.06342 0.06467 0.06517 0.06636 0.06789 0.08887 0.08917 0.09603 0.09637 0.11940 0.12031 0.12099 0.12343 0.12351 0.12560 0.13038 0.13121 0.13245 0.13712 0.14017 0.14095 0.14113 0.14382 0.14533 0.14606 0.14679 0.15016 0.15595 0.15712 0.16048 0.17108 0.17256 0.18153 0.18313 0.18766 0.19305 0.20009 0.20690 0.20998 0.21265 0.22510 0.23115 0.23409 0.23712 0.25563 0.26001 0.26075 0.27883 0.28357 0.29824 0.30624 0.31580 0.31739 0.31865 0.32081 0.32179 0.32268 0.32396 0.32570 0.32756 0.32774 0.32816 0.32940 0.32988 0.33304 0.33352 0.33530 0.33582 0.33693 0.34005 0.34075 0.34178 0.34205 0.34364 0.34515 0.34778 0.34839 0.34997 0.35084 0.35579 0.35797 0.37081 0.38738 0.41212 0.46216 0.54418 0.61444 0.82378 0.83298 1.08956 Angle between quadratic step and forces= 79.59 degrees. 1 2 0.00041081 0.00000015 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.57178 2.74295 2.28919 2.29210 2.85097 2.89716 2.86789 2.86984 2.90468 2.79257 2.04783 2.79219 2.04659 2.05799 2.06929 2.06850 2.06751 2.06146 2.06831 2.53453 2.05391 2.85042 2.84810 2.88848 2.86777 2.06376 2.07223 2.06364 2.07213 2.07166 2.05878 2.07163 2.88468 2.06425 2.06165 2.54344 2.81478 2.79692 2.85322 2.06746 2.06981 2.05856 2.76220 2.06956 2.07215 2.27141 2.00793 2.05712 2.05846 2.09323 2.09498 2.02069 1.97317 2.16375 1.97125 2.08955 1.94829 2.02675 2.13556 2.01577 2.06367 2.04123 1.99115 1.95893 1.92992 1.90910 1.88780 1.89516 1.88096 1.92090 1.97130 1.92192 1.88052 1.88412 1.88245 2.21593 2.02033 2.04691 2.15215 1.92589 2.20508 2.10881 2.18053 1.99385 1.91656 1.93391 1.88448 1.83896 1.97242 1.91802 1.93348 1.95769 1.93387 1.88796 1.85946 1.88780 1.92448 1.98502 1.92464 1.88294 1.85855 1.88325 1.82324 1.92880 1.99129 1.90355 1.93107 1.88451 1.94333 2.10011 2.23953 1.92645 2.25181 2.10490 2.19986 2.20263 1.88067 1.92299 1.91741 1.95736 1.85558 1.90476 1.90282 1.98566 1.87763 1.91779 1.91049 1.90677 1.86127 3.13384 3.14978 3.14189 3.14010 0.00119 3.13093 2.58284 -1.67601 0.42527 -2.47181 0.13787 0.05501 2.66469 -0.02560 2.53764 -2.49348 0.06976 -0.57010 -2.67981 1.53456 0.66095 -1.44876 2.76561 -3.13743 1.03605 -1.03277 2.76355 0.66110 -1.44454 1.54931 -0.55313 -2.65877 -0.96492 -3.06737 1.11018 2.31705 -0.16910 -0.13542 -2.62156 2.53117 -0.61561 -2.48631 0.65010 -0.06334 3.07307 2.38461 -0.76929 -2.69019 0.43909 -0.18600 2.94328 3.14036 -0.00268 0.00402 -3.13902 -2.11230 -0.00072 2.11093 1.03059 -3.14101 -1.02937 -2.10951 0.00805 2.12614 1.03072 -3.13490 -1.01681 2.22673 0.18167 -1.94563 0.14326 -1.90180 2.25409 -1.95126 2.28686 0.15957 -2.20009 0.96202 -0.12819 3.03392 2.00189 -1.11919 3.03189 -0.11717 -1.18891 1.94521 0.88151 -2.26755 0.05456 -3.09577 -3.10960 0.02326 0.94729 -1.09139 3.07274 -2.16995 2.07456 -0.04450 -3.10678 0.04229 0.04270 -3.09141 1.02728 -3.13653 -1.11675 -2.12383 -0.00446 2.01532 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 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0.00006 -0.00006 0.00003 -0.00004 -0.00003 0.00006 0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00011 -0.00002 0.00001 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00005 -0.00000 0.00002 -0.00007 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00000 0.00004 -0.00004 0.00005 -0.00008 0.00004 0.00000 -0.00011 0.00011 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00000 -0.00009 0.00002 -0.00000 0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00016 0.00011 -0.00009 -0.00009 -0.00017 -0.00001 -0.00003 0.00007 0.00004 0.00003 0.00009 0.00002 0.00008 -0.00027 -0.00025 -0.00024 -0.00031 -0.00029 -0.00028 -0.00033 -0.00031 -0.00030 -0.00060 -0.00063 -0.00061 -0.00060 -0.00062 -0.00060 -0.00057 -0.00059 -0.00057 -0.00013 -0.00001 -0.00018 -0.00006 -0.00040 -0.00035 -0.00039 -0.00034 -0.00035 -0.00031 0.00034 0.00029 0.00040 0.00035 0.00028 0.00023 0.00009 -0.00000 0.00004 -0.00005 0.00017 0.00019 0.00018 0.00025 0.00027 0.00026 0.00106 0.00107 0.00107 0.00097 0.00098 0.00098 -0.00018 -0.00026 -0.00031 -0.00015 -0.00023 -0.00028 -0.00008 -0.00016 -0.00021 0.00005 -0.00007 0.00008 -0.00004 0.00006 -0.00006 0.00016 0.00017 0.00024 0.00025 0.00026 0.00027 0.00003 -0.00002 0.00016 0.00010 -0.00073 -0.00067 -0.00063 -0.00086 -0.00081 -0.00076 -0.00012 -0.00013 -0.00007 -0.00008 -0.00028 -0.00027 -0.00028 -0.00033 -0.00033 -0.00034 0.00001 -0.00008 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00004 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00006 -0.00006 0.00003 -0.00004 -0.00003 0.00006 0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00011 -0.00002 0.00001 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00005 -0.00000 0.00002 -0.00007 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00000 0.00004 -0.00004 0.00005 -0.00008 0.00004 0.00000 -0.00011 0.00011 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00000 -0.00009 0.00002 -0.00000 0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00016 0.00011 -0.00009 -0.00009 -0.00017 -0.00001 -0.00003 0.00007 0.00004 0.00003 0.00009 0.00002 0.00008 -0.00027 -0.00025 -0.00024 -0.00031 -0.00029 -0.00028 -0.00033 -0.00031 -0.00030 -0.00060 -0.00063 -0.00061 -0.00060 -0.00062 -0.00060 -0.00057 -0.00059 -0.00057 -0.00013 -0.00001 -0.00018 -0.00006 -0.00040 -0.00035 -0.00039 -0.00034 -0.00035 -0.00031 0.00034 0.00029 0.00040 0.00035 0.00028 0.00023 0.00009 -0.00000 0.00004 -0.00005 0.00017 0.00019 0.00018 0.00025 0.00027 0.00026 0.00106 0.00107 0.00107 0.00097 0.00098 0.00098 -0.00018 -0.00026 -0.00031 -0.00015 -0.00023 -0.00028 -0.00008 -0.00016 -0.00021 0.00005 -0.00007 0.00008 -0.00004 0.00006 -0.00006 0.00016 0.00017 0.00024 0.00025 0.00026 0.00027 0.00003 -0.00002 0.00016 0.00010 -0.00073 -0.00067 -0.00063 -0.00086 -0.00081 -0.00076 -0.00012 -0.00013 -0.00007 -0.00008 -0.00028 -0.00027 -0.00028 -0.00033 -0.00033 -0.00034 2.57179 2.74287 2.28923 2.29212 2.85101 2.89717 2.86792 2.86981 2.90469 2.79257 2.04783 2.79214 2.04660 2.05798 2.06929 2.06849 2.06750 2.06145 2.06831 2.53452 2.05390 2.85043 2.84812 2.88850 2.86780 2.06375 2.07222 2.06363 2.07213 2.07166 2.05878 2.07161 2.88467 2.06423 2.06166 2.54342 2.81479 2.79688 2.85324 2.06745 2.06982 2.05855 2.76219 2.06955 2.07215 2.27141 2.00794 2.05717 2.05840 2.09326 2.09494 2.02066 1.97323 2.16377 1.97120 2.08958 1.94827 2.02677 2.13567 2.01575 2.06368 2.04119 1.99110 1.95891 1.92990 1.90908 1.88780 1.89521 1.88097 1.92088 1.97127 1.92190 1.88056 1.88413 1.88246 2.21589 2.02034 2.04694 2.15213 1.92590 2.20509 2.10881 2.18053 1.99384 1.91660 1.93387 1.88453 1.83896 1.97244 1.91795 1.93348 1.95768 1.93385 1.88799 1.85947 1.88781 1.92446 1.98501 1.92461 1.88296 1.85856 1.88327 1.82324 1.92884 1.99125 1.90361 1.93099 1.88454 1.94333 2.10000 2.23964 1.92645 2.25184 2.10486 2.19985 2.20261 1.88070 1.92299 1.91732 1.95738 1.85558 1.90483 1.90283 1.98567 1.87761 1.91778 1.91051 1.90677 1.86127 3.13383 3.14978 3.14191 3.14010 0.00135 3.13103 2.58276 -1.67610 0.42510 -2.47181 0.13784 0.05508 2.66473 -0.02557 2.53773 -2.49346 0.06984 -0.57037 -2.68006 1.53432 0.66064 -1.44905 2.76533 -3.13776 1.03573 -1.03307 2.76294 0.66048 -1.44514 1.54872 -0.55375 -2.65937 -0.96550 -3.06796 1.10960 2.31692 -0.16910 -0.13560 -2.62162 2.53077 -0.61596 -2.48669 0.64976 -0.06369 3.07276 2.38495 -0.76900 -2.68979 0.43944 -0.18572 2.94351 3.14045 -0.00268 0.00406 -3.13907 -2.11213 -0.00053 2.11110 1.03085 -3.14074 -1.02911 -2.10845 0.00912 2.12721 1.03169 -3.13392 -1.01583 2.22655 0.18141 -1.94594 0.14311 -1.90203 2.25381 -1.95134 2.28670 0.15936 -2.20004 0.96195 -0.12811 3.03388 2.00195 -1.11925 3.03205 -0.11700 -1.18868 1.94546 0.88177 -2.26728 0.05460 -3.09579 -3.10944 0.02336 0.94656 -1.09206 3.07211 -2.17081 2.07375 -0.04526 -3.10691 0.04216 0.04263 -3.09150 1.02700 -3.13680 -1.11703 -2.12417 -0.00479 2.01499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.002368 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.954953e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1733.7206357496 46 46 46 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 -0.0456351144 0.000000 2.265009 0.000000 4.630652 6.306793 0.000000 3.658932 3.147983 8.212085 0.000000 3.707204 2.989339 8.311841 1.508669 0.000000 2.331001 2.402510 6.927572 1.533113 1.537088 0.000000 4.208683 3.100985 8.567234 1.517624 2.593241 2.642472 0.000000 4.603978 4.581866 8.926513 1.518652 2.620860 2.584901 2.532700 0.000000 4.691824 4.316769 9.129956 2.636585 1.477764 2.607453 3.892428 3.094377 0.000000 1.360927 1.211389 5.896494 2.637888 2.587479 1.477562 3.084388 3.880173 3.797879 0.000000 5.717692 5.106996 10.040888 3.832903 2.523139 3.805117 4.890703 4.326925 1.341217 4.789552 0.000000 1.451505 2.718090 3.593447 4.933246 4.948621 3.693133 5.198816 5.967146 5.988565 2.409459 6.899872 0.000000 6.867546 6.527617 10.992674 5.066813 3.891954 5.020148 6.233957 5.228190 2.479402 6.094776 1.508380 8.082151 0.000000 6.182888 5.078842 10.448550 4.476238 3.093358 4.472758 5.168182 5.292000 2.526952 5.113117 1.507152 7.164364 2.532460 0.000000 2.438665 4.099533 2.445459 5.871349 6.125628 4.705454 6.135062 6.654554 7.116241 3.638520 8.132195 1.528518 9.229987 8.546322 0.000000 2.444300 3.461661 3.481518 5.872653 5.521033 4.475594 6.291563 6.958521 6.339899 3.273748 7.035418 1.517556 8.108701 7.190170 2.422510 0.000000 3.432259 4.747219 2.404658 7.033919 6.759646 5.616082 7.476224 8.001612 7.508814 4.482936 8.220589 2.366720 9.198653 8.443656 2.428726 1.345928 0.000000 3.504313 5.123975 1.212928 7.132896 7.164570 5.822180 7.494673 7.944502 8.014334 4.734772 8.904644 2.414990 9.908181 9.266397 1.526504 2.321505 1.480066 0.000000 3.042412 3.305594 4.893744 5.796569 5.092463 4.427386 6.265848 7.011932 5.773692 3.344306 6.219544 2.608520 7.279986 6.165453 3.840198 1.489515 2.552663 3.779829 0.000000 4.828522 6.022077 2.982761 8.347801 7.908682 6.881786 8.856880 9.316754 8.505839 5.811774 9.067648 3.847422 9.923728 9.225462 3.865625 2.578764 1.509859 2.597207 3.220119 0.000000 5.619552 6.325261 4.049635 8.979478 8.436136 7.571246 9.343960 10.101023 9.085419 6.382221 9.511762 4.523310 10.428338 9.440162 4.793638 3.180779 2.489043 3.652292 3.391720 1.461696 0.000000 6.441744 6.795366 5.076113 9.627465 9.017858 8.282644 9.881383 10.844495 9.694982 7.039197 10.015843 5.314981 10.966048 9.770515 5.721865 4.015332 3.548703 4.684076 3.947344 2.663655 1.201980 0.000000 3.936531 2.595863 8.462371 2.173730 1.083665 2.182860 2.669129 3.505968 2.183662 2.656542 2.763927 4.955077 4.261993 2.759239 6.284152 5.435182 6.747479 7.273383 4.828767 7.857090 8.201227 8.652440 0.000000 2.418877 3.282871 6.701966 2.225467 2.246031 1.083008 3.522416 2.689338 2.785268 2.159194 4.029377 3.867089 4.994715 4.963385 4.645409 4.564750 5.545123 5.675679 4.655438 6.757009 7.619019 8.446044 3.086565 0.000000 4.022656 2.400068 8.287579 2.177202 2.735431 2.817778 1.089042 3.486974 4.157038 2.789894 5.001271 4.798473 6.451017 4.998614 5.890368 5.799378 7.035158 7.173517 5.666901 8.376730 8.715787 9.153023 2.399281 3.849267 0.000000 4.242336 3.476823 8.278879 2.161101 3.476009 3.099866 1.095021 2.789154 4.761055 3.369194 5.861482 5.135758 7.157451 6.228460 5.837193 6.408867 7.484255 7.289731 6.626975 8.934280 9.491254 10.078105 3.656796 3.823569 1.768769 0.000000 5.277934 4.047538 9.661649 2.145694 3.072398 3.520015 1.094602 2.769245 4.143972 4.112721 4.987809 6.279531 6.262918 5.193074 7.228274 7.331096 8.540599 8.587789 7.205447 9.900209 10.347156 10.841000 3.093350 4.348965 1.773135 1.768869 0.000000 4.680070 4.878837 8.703917 2.154785 3.502607 3.075375 2.750067 1.094079 4.131889 4.147515 5.397140 5.961676 6.293239 6.332870 6.431654 7.115784 8.062727 7.804920 7.383758 9.444980 10.292089 11.078242 4.315993 3.099131 3.761621 2.556509 3.069636 0.000000 4.669695 5.015149 8.859307 2.188175 2.813849 2.714875 3.492810 1.090875 2.837688 4.137254 4.077790 6.103551 4.743773 5.276567 6.735976 6.953841 7.926658 7.910475 6.992310 9.158226 10.032155 10.839566 3.854810 2.415027 4.340503 3.777803 3.791799 1.764811 0.000000 5.606548 5.293013 9.995066 2.155840 3.072238 3.469627 2.815587 1.094503 3.343064 4.751170 4.372459 6.946586 5.181870 5.272386 7.694745 7.916150 9.008717 8.995755 7.860003 10.311674 11.037833 11.730825 3.832027 3.681276 3.807656 3.187077 2.606707 1.770063 1.766400 0.000000 4.858810 4.935794 9.144570 2.885369 2.181969 2.831177 4.319802 2.838929 1.086881 4.190727 2.077604 6.246069 2.632986 3.485691 7.196542 6.648628 7.710431 8.097883 6.250624 8.711236 9.441464 10.154334 3.113951 2.613729 4.780641 5.027500 4.593008 3.823200 2.224731 3.158865 0.000000 2.068285 2.304236 4.234569 4.934497 5.016350 3.915045 4.887076 6.111955 6.223104 2.475503 7.093135 1.092094 8.393607 7.178075 2.198668 2.150249 3.059728 3.123941 2.920890 4.463759 4.849045 5.439489 4.832644 4.352649 4.319830 4.807769 5.934900 6.095672 6.427107 7.007596 6.619625 0.000000 2.436950 4.455292 2.831518 5.625825 5.988171 4.483880 6.062611 6.182974 6.868067 3.722567 7.968825 2.167885 8.969741 8.568513 1.092353 3.084287 3.093200 2.147748 4.413296 4.448626 5.562094 6.576810 6.332478 4.208023 6.010199 5.714629 7.140941 5.890749 6.158095 7.258043 6.788106 2.979002 0.000000 3.151641 4.444648 2.760450 6.240690 6.676199 5.267268 6.265151 7.016127 7.792429 4.156141 8.847250 2.210898 10.017573 9.206477 1.090981 3.258626 3.233782 2.166717 4.633799 4.601680 5.371477 6.189833 6.779817 5.323468 6.000569 5.817115 7.335703 6.667997 7.231447 8.019315 7.904035 2.406100 1.766066 0.000000 7.148830 6.873222 11.020025 5.840212 4.536867 5.559509 7.011501 6.129478 3.205558 6.472347 2.156702 8.259891 1.096577 2.796724 9.430788 8.082746 9.115856 9.952214 7.138351 9.685633 10.130311 10.627386 4.793081 5.494362 7.112946 7.941938 7.127380 7.175295 5.604695 6.184008 3.403292 8.617978 9.221111 10.283488 0.000000 6.844673 6.820607 10.876478 5.059179 4.087903 5.000054 6.367903 4.942301 2.611481 6.209273 2.170432 8.139543 1.092032 3.484032 9.150968 8.236668 9.250422 9.847441 7.566922 10.003526 10.649221 11.288760 4.696175 4.763414 6.732761 7.186838 6.437714 5.949590 4.272476 4.940866 2.294631 8.553288 8.766340 9.956034 1.772556 0.000000 7.785504 7.253360 12.016617 5.620431 4.537348 5.811151 6.651880 5.701343 3.205331 6.912692 2.156942 9.005993 1.096525 2.796515 10.183503 9.081943 10.210551 10.915441 8.217928 10.953788 11.407495 11.895979 4.816795 5.874853 6.894623 7.611528 6.503801 6.781059 5.311260 5.447721 3.404663 9.242252 9.934986 10.926879 1.757683 1.772408 0.000000 7.167162 5.938325 11.504215 5.071738 3.846795 5.325985 5.627624 5.754595 3.236563 6.034369 2.148919 8.164737 2.788421 1.096274 9.546816 8.245794 9.514289 10.316977 7.217983 10.306020 10.484669 10.771019 3.507483 5.842455 5.510077 6.712356 5.441649 6.812173 5.798792 5.528805 4.112118 8.117619 9.560269 10.163039 3.144311 3.790762 2.604511 0.000000 5.642214 4.238616 9.934026 4.027479 2.711756 4.044153 4.477526 5.088182 2.715620 4.469050 2.186360 6.525633 3.494062 1.089461 7.955451 6.633751 7.937867 8.730909 5.634601 8.796314 8.941121 9.225309 2.038418 4.734746 4.139265 5.542795 4.556073 6.052091 5.262157 5.131935 3.791117 6.406616 8.073358 8.533916 3.803004 4.337272 3.806045 1.767006 0.000000 6.480466 5.479141 10.468927 5.323225 3.854893 5.059831 6.058340 6.186241 3.241612 5.535428 2.149021 7.344510 2.782525 1.096257 8.750243 7.140408 8.338165 9.302091 5.969326 8.955000 9.086992 9.359244 3.484744 5.468119 5.791636 7.095051 6.182264 7.212601 6.074718 6.261619 4.114562 7.410642 8.826416 9.479220 2.598247 3.786873 3.134115 1.756623 1.767190 0.000000 3.335943 2.854802 5.500678 5.682381 4.991840 4.493035 5.916582 7.035121 5.833330 3.288422 6.224048 2.851881 7.417836 5.952186 4.232872 2.130706 3.269604 4.367102 1.094054 3.994174 3.871849 4.163025 4.516773 4.959669 5.167883 6.319404 6.804271 7.422136 7.169380 7.802668 6.461104 2.741076 4.924022 4.834056 7.334272 7.821137 8.268099 6.941375 5.268969 5.807766 0.000000 2.784792 3.110664 5.470134 5.108982 4.259762 3.704121 5.784484 6.257864 4.781911 2.915895 5.213143 2.904808 6.221651 5.284177 4.189926 2.127623 3.239672 4.333697 1.095296 3.951775 4.321515 4.932158 4.105225 3.859718 5.300731 6.248526 6.680885 6.732773 6.145722 7.081527 5.230780 3.344561 4.525597 5.069215 6.089091 6.481245 7.183982 6.363392 4.865649 5.104011 1.752133 0.000000 4.054088 4.359035 5.135107 6.800794 5.986773 5.413367 7.315426 7.989994 6.512765 4.412526 6.809874 3.532833 7.745182 6.687317 4.568012 2.151464 2.735469 4.163176 1.089344 2.844717 2.767622 3.234747 5.703100 5.563921 6.700189 7.708037 8.229035 8.399254 7.899366 8.826074 6.980884 3.875250 5.156450 5.379792 7.455964 8.061856 8.691217 7.734583 6.241733 6.323047 1.779031 1.778816 0.000000 5.472579 6.848681 2.508138 9.083902 8.760399 7.629921 9.581803 9.967992 9.370777 6.576425 10.001215 4.443125 10.831240 10.233275 4.082995 3.404748 2.116115 2.604273 4.257850 1.095163 2.098264 3.202209 8.771392 7.430978 9.150736 9.560011 10.649010 10.002650 9.792209 10.997813 9.499401 5.083965 4.596809 4.706281 10.612598 10.841864 11.878025 11.318562 9.808942 9.991033 5.009126 4.960142 3.939346 0.000000 4.998571 6.279228 3.691541 8.360313 7.791683 6.846304 9.035817 9.262042 8.204318 5.951585 8.686873 4.293091 9.405660 8.910556 4.431263 2.943560 2.146655 3.281112 3.282612 1.096537 2.096614 3.197861 7.805935 6.614056 8.614993 9.198264 10.052950 9.473740 8.987883 10.244489 8.354591 5.033958 4.821245 5.309934 9.085808 9.453992 10.455555 9.999005 8.603110 8.563866 4.221718 3.774923 2.752646 1.757740 0.000000 7.261234 7.356380 6.035807 10.289176 9.634613 9.004161 10.454415 11.571363 10.327449 7.734931 10.563090 6.130019 11.532478 10.180344 6.617297 4.885821 4.546038 5.652252 4.652459 3.726195 2.264512 1.062552 9.171551 9.250837 9.653967 10.687694 11.371624 11.836140 11.615519 12.413930 10.862792 6.115904 7.521104 7.006426 11.163981 11.933490 12.416539 11.134647 9.603439 9.726189 4.675965 5.638737 3.923762 4.220755 4.218490 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.502,-1.0975,-.2764;-.4753,-.5722,1.6983;4.9951,-1.6568,-1.2468;-3.0743,-1.6376,.277;-3.0409,-.13,.2291;-1.823,-.9315,-.2579;-3.0453,-2.3066,1.6389;-3.8855,-2.4105,-.7481;-3.8149,.683,-.732;-.5708,-.8431,.5214;-4.3724,1.8823,-.5085;1.8224,-1.0402,.3237;-5.1362,2.5944,-1.5969;-4.3104,2.6331,.7968;2.7478,-2.0439,-.3637;2.4603,.3175,.0941;3.6739,.1985,-.4757;3.9696,-1.2223,-.7665;1.7544,1.5606,.5124;4.6696,1.2781,-.8259;5.1012,2.0758,.3204;5.4483,2.7296,1.2674;-2.8615,.3196,1.1986;-1.6736,-.9952,-1.3287;-2.4639,-1.7394,2.3644;-2.6139,-3.3104,1.5654;-4.0681,-2.4092,2.0151;-3.5143,-3.4369,-.8239;-3.8448,-1.9678,-1.7443;-4.9357,-2.4532,-.4426;-3.9347,.255,-1.7238;1.714,-1.2235,1.3948;2.2759,-2.446,-1.2631;3.0405,-2.8844,.2673;-4.6888,3.5726,-1.8101;-5.1604,2.0212,-2.5261;-6.1703,2.7853,-1.286;-5.322,2.8191,1.1762;-3.7514,2.1145,1.5749;-3.8483,3.616,.6481;1.4819,1.5021,1.5703;.8151,1.6597,-.0423;2.3594,2.4515,.3482;5.5392,.7914,-1.28;4.2468,1.9418,-1.5896;5.7634,3.3047,2.1034; 0.4449231 0.1246995 0.1083408 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= 628 RedAO= T EigKep= 1.59D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.24D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369095211578 -964.369095212 1 9.601658960575e+02 -5.711864352007e+03 2.053654360103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14304 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 750000000 NMat= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.28% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.26D+02 6.12D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 5.28D+01 1.73D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.12D-01 7.94D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.81D-03 4.24D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 5.21D-06 2.01D-04. 112 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 7.78D-09 5.26D-06. 35 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 9.50D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.07D-14 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 840 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.259 -12.957 242.994 -3.653 12.785 190.753 354.529 -29.606 338.769 -18.451 34.561 313.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42947.300S Fri Sep 6 06:01:58 2024 -19.17866 -19.11957 -19.11642 -10.31287 -10.26446 -10.25276 -10.21540 -10.20990 -10.20970 -10.19859 -10.19829 -10.19551 -10.18882 -10.18695 -10.18218 -10.18122 -10.17418 -10.17367 -10.17160 -10.17087 -10.16672 -10.16574 -1.11726 -1.05014 -1.03294 -0.89570 -0.88007 -0.81889 -0.80964 -0.76981 -0.75469 -0.74312 -0.72147 -0.70427 -0.70105 -0.69380 -0.68359 -0.63898 -0.58749 -0.57399 -0.56539 -0.54819 -0.54734 -0.53018 -0.50736 -0.49418 -0.48775 -0.48114 -0.47754 -0.47276 -0.46186 -0.46161 -0.44707 -0.44275 -0.43888 -0.43166 -0.42907 -0.42392 -0.41470 -0.41088 -0.40982 -0.40180 -0.39989 -0.39422 -0.39342 -0.38521 -0.38164 -0.37894 -0.37556 -0.36564 -0.36413 -0.33993 -0.33100 -0.31797 -0.29858 -0.29161 -0.28767 -0.28201 -0.27170 -0.25894 -0.23709 -0.06353 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.193119 -0.206970 -0.292720 0.273423 0.688685 0.021697 -0.537461 -0.517067 -0.202094 -0.757736 0.146097 -0.579194 -0.603743 -0.763471 -0.479174 0.614930 0.606550 -0.106395 -0.670150 -0.741688 1.021124 -0.915402 0.140463 0.156202 0.166455 0.140502 0.144156 0.150310 0.127577 0.149351 0.092057 0.212244 0.205683 0.194107 0.144217 0.135034 0.146437 0.150241 0.138338 0.148075 0.188891 0.173047 0.166768 0.195392 0.190197 0.151895 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C 0.193119 -0.206970 -0.292720 0.273423 0.829148 0.177899 -0.086348 -0.089829 -0.110036 -0.757736 0.146097 -0.366950 -0.178055 -0.326817 -0.079384 0.614930 0.606550 -0.106395 -0.141445 -0.356098 1.021124 -0.763507 0.00000 -1.71697457e+00 5.48195882e-01 -4.47807969e-02 2.81259244e+02 -1.29569768e+01 2.42994109e+02 -3.65277265e+00 1.27846356e+01 1.90752507e+02 -3.0997 -1.8745 -1.5468 -0.0003 0.0003 0.0004 10.5493 18.0940 26.2772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5316 18.0922 26.2771 29.1991 42.6352 65.7173 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4057,-1.0641,-.2685;-.5994,-.5562,1.6967;4.9191,-1.5052,-1.2051;-3.1584,-1.6989,.2629;-3.1657,-.1912,.2077;-1.923,-.9615,-.2669;-3.1207,-2.3603,1.6282;-3.941,-2.4986,-.764;-3.9548,.5958,-.7627;-.6792,-.8352,.5206;-4.5463,1.7804,-.5491;1.7198,-.9679,.3404;-5.3216,2.4662,-1.6463;-4.514,2.5389,.7529;2.677,-1.9493,-.3356;2.3221,.4056,.1084;3.5424,.317,-.4524;3.8788,-1.0965,-.7341;1.5796,1.631,.5156;4.5108,1.4217,-.8011;4.9125,2.2364,.3441;5.2349,2.9039,1.2903;-3.0054,.2677,1.1762;-1.7644,-1.0263,-1.3363;-2.56,-1.7741,2.3549;-2.6615,-3.3523,1.5628;-4.1429,-2.489,1.9979;-3.5414,-3.5148,-.8321;-3.9052,-2.0597,-1.762;-4.9916,-2.5685,-.4655;-4.0558,.1599,-1.7533;1.609,-1.149,1.4116;2.2226,-2.3684,-1.2362;2.9881,-2.7784,.3016;-4.8995,3.4552,-1.8612;-5.3236,1.8881,-2.5727;-6.3626,2.6303,-1.3435;-5.5329,2.6991,1.1243;-3.9465,2.0395,1.5373;-4.0778,3.5333,.6024;1.3014,1.5701,1.572;.6419,1.7017,-.046;2.1613,2.5372,.3512;5.3965,.9567,-1.2468;4.0754,2.07,-1.5709;5.5283,3.4914,2.1256; 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 Prallethrin_RR CONF47 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1733.7206357496 46 46 46 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 -0.0456351144 0.000000 2.265009 0.000000 4.630652 6.306793 0.000000 3.658932 3.147983 8.212085 0.000000 3.707204 2.989339 8.311841 1.508669 0.000000 2.331001 2.402510 6.927572 1.533113 1.537088 0.000000 4.208683 3.100985 8.567234 1.517624 2.593241 2.642472 0.000000 4.603978 4.581866 8.926513 1.518652 2.620860 2.584901 2.532700 0.000000 4.691824 4.316769 9.129956 2.636585 1.477764 2.607453 3.892428 3.094377 0.000000 1.360927 1.211389 5.896494 2.637888 2.587479 1.477562 3.084388 3.880173 3.797879 0.000000 5.717692 5.106996 10.040888 3.832903 2.523139 3.805117 4.890703 4.326925 1.341217 4.789552 0.000000 1.451505 2.718090 3.593447 4.933246 4.948621 3.693133 5.198816 5.967146 5.988565 2.409459 6.899872 0.000000 6.867546 6.527617 10.992674 5.066813 3.891954 5.020148 6.233957 5.228190 2.479402 6.094776 1.508380 8.082151 0.000000 6.182888 5.078842 10.448550 4.476238 3.093358 4.472758 5.168182 5.292000 2.526952 5.113117 1.507152 7.164364 2.532460 0.000000 2.438665 4.099533 2.445459 5.871349 6.125628 4.705454 6.135062 6.654554 7.116241 3.638520 8.132195 1.528518 9.229987 8.546322 0.000000 2.444300 3.461661 3.481518 5.872653 5.521033 4.475594 6.291563 6.958521 6.339899 3.273748 7.035418 1.517556 8.108701 7.190170 2.422510 0.000000 3.432259 4.747219 2.404658 7.033919 6.759646 5.616082 7.476224 8.001612 7.508814 4.482936 8.220589 2.366720 9.198653 8.443656 2.428726 1.345928 0.000000 3.504313 5.123975 1.212928 7.132896 7.164570 5.822180 7.494673 7.944502 8.014334 4.734772 8.904644 2.414990 9.908181 9.266397 1.526504 2.321505 1.480066 0.000000 3.042412 3.305594 4.893744 5.796569 5.092463 4.427386 6.265848 7.011932 5.773692 3.344306 6.219544 2.608520 7.279986 6.165453 3.840198 1.489515 2.552663 3.779829 0.000000 4.828522 6.022077 2.982761 8.347801 7.908682 6.881786 8.856880 9.316754 8.505839 5.811774 9.067648 3.847422 9.923728 9.225462 3.865625 2.578764 1.509859 2.597207 3.220119 0.000000 5.619552 6.325261 4.049635 8.979478 8.436136 7.571246 9.343960 10.101023 9.085419 6.382221 9.511762 4.523310 10.428338 9.440162 4.793638 3.180779 2.489043 3.652292 3.391720 1.461696 0.000000 6.441744 6.795366 5.076113 9.627465 9.017858 8.282644 9.881383 10.844495 9.694982 7.039197 10.015843 5.314981 10.966048 9.770515 5.721865 4.015332 3.548703 4.684076 3.947344 2.663655 1.201980 0.000000 3.936531 2.595863 8.462371 2.173730 1.083665 2.182860 2.669129 3.505968 2.183662 2.656542 2.763927 4.955077 4.261993 2.759239 6.284152 5.435182 6.747479 7.273383 4.828767 7.857090 8.201227 8.652440 0.000000 2.418877 3.282871 6.701966 2.225467 2.246031 1.083008 3.522416 2.689338 2.785268 2.159194 4.029377 3.867089 4.994715 4.963385 4.645409 4.564750 5.545123 5.675679 4.655438 6.757009 7.619019 8.446044 3.086565 0.000000 4.022656 2.400068 8.287579 2.177202 2.735431 2.817778 1.089042 3.486974 4.157038 2.789894 5.001271 4.798473 6.451017 4.998614 5.890368 5.799378 7.035158 7.173517 5.666901 8.376730 8.715787 9.153023 2.399281 3.849267 0.000000 4.242336 3.476823 8.278879 2.161101 3.476009 3.099866 1.095021 2.789154 4.761055 3.369194 5.861482 5.135758 7.157451 6.228460 5.837193 6.408867 7.484255 7.289731 6.626975 8.934280 9.491254 10.078105 3.656796 3.823569 1.768769 0.000000 5.277934 4.047538 9.661649 2.145694 3.072398 3.520015 1.094602 2.769245 4.143972 4.112721 4.987809 6.279531 6.262918 5.193074 7.228274 7.331096 8.540599 8.587789 7.205447 9.900209 10.347156 10.841000 3.093350 4.348965 1.773135 1.768869 0.000000 4.680070 4.878837 8.703917 2.154785 3.502607 3.075375 2.750067 1.094079 4.131889 4.147515 5.397140 5.961676 6.293239 6.332870 6.431654 7.115784 8.062727 7.804920 7.383758 9.444980 10.292089 11.078242 4.315993 3.099131 3.761621 2.556509 3.069636 0.000000 4.669695 5.015149 8.859307 2.188175 2.813849 2.714875 3.492810 1.090875 2.837688 4.137254 4.077790 6.103551 4.743773 5.276567 6.735976 6.953841 7.926658 7.910475 6.992310 9.158226 10.032155 10.839566 3.854810 2.415027 4.340503 3.777803 3.791799 1.764811 0.000000 5.606548 5.293013 9.995066 2.155840 3.072238 3.469627 2.815587 1.094503 3.343064 4.751170 4.372459 6.946586 5.181870 5.272386 7.694745 7.916150 9.008717 8.995755 7.860003 10.311674 11.037833 11.730825 3.832027 3.681276 3.807656 3.187077 2.606707 1.770063 1.766400 0.000000 4.858810 4.935794 9.144570 2.885369 2.181969 2.831177 4.319802 2.838929 1.086881 4.190727 2.077604 6.246069 2.632986 3.485691 7.196542 6.648628 7.710431 8.097883 6.250624 8.711236 9.441464 10.154334 3.113951 2.613729 4.780641 5.027500 4.593008 3.823200 2.224731 3.158865 0.000000 2.068285 2.304236 4.234569 4.934497 5.016350 3.915045 4.887076 6.111955 6.223104 2.475503 7.093135 1.092094 8.393607 7.178075 2.198668 2.150249 3.059728 3.123941 2.920890 4.463759 4.849045 5.439489 4.832644 4.352649 4.319830 4.807769 5.934900 6.095672 6.427107 7.007596 6.619625 0.000000 2.436950 4.455292 2.831518 5.625825 5.988171 4.483880 6.062611 6.182974 6.868067 3.722567 7.968825 2.167885 8.969741 8.568513 1.092353 3.084287 3.093200 2.147748 4.413296 4.448626 5.562094 6.576810 6.332478 4.208023 6.010199 5.714629 7.140941 5.890749 6.158095 7.258043 6.788106 2.979002 0.000000 3.151641 4.444648 2.760450 6.240690 6.676199 5.267268 6.265151 7.016127 7.792429 4.156141 8.847250 2.210898 10.017573 9.206477 1.090981 3.258626 3.233782 2.166717 4.633799 4.601680 5.371477 6.189833 6.779817 5.323468 6.000569 5.817115 7.335703 6.667997 7.231447 8.019315 7.904035 2.406100 1.766066 0.000000 7.148830 6.873222 11.020025 5.840212 4.536867 5.559509 7.011501 6.129478 3.205558 6.472347 2.156702 8.259891 1.096577 2.796724 9.430788 8.082746 9.115856 9.952214 7.138351 9.685633 10.130311 10.627386 4.793081 5.494362 7.112946 7.941938 7.127380 7.175295 5.604695 6.184008 3.403292 8.617978 9.221111 10.283488 0.000000 6.844673 6.820607 10.876478 5.059179 4.087903 5.000054 6.367903 4.942301 2.611481 6.209273 2.170432 8.139543 1.092032 3.484032 9.150968 8.236668 9.250422 9.847441 7.566922 10.003526 10.649221 11.288760 4.696175 4.763414 6.732761 7.186838 6.437714 5.949590 4.272476 4.940866 2.294631 8.553288 8.766340 9.956034 1.772556 0.000000 7.785504 7.253360 12.016617 5.620431 4.537348 5.811151 6.651880 5.701343 3.205331 6.912692 2.156942 9.005993 1.096525 2.796515 10.183503 9.081943 10.210551 10.915441 8.217928 10.953788 11.407495 11.895979 4.816795 5.874853 6.894623 7.611528 6.503801 6.781059 5.311260 5.447721 3.404663 9.242252 9.934986 10.926879 1.757683 1.772408 0.000000 7.167162 5.938325 11.504215 5.071738 3.846795 5.325985 5.627624 5.754595 3.236563 6.034369 2.148919 8.164737 2.788421 1.096274 9.546816 8.245794 9.514289 10.316977 7.217983 10.306020 10.484669 10.771019 3.507483 5.842455 5.510077 6.712356 5.441649 6.812173 5.798792 5.528805 4.112118 8.117619 9.560269 10.163039 3.144311 3.790762 2.604511 0.000000 5.642214 4.238616 9.934026 4.027479 2.711756 4.044153 4.477526 5.088182 2.715620 4.469050 2.186360 6.525633 3.494062 1.089461 7.955451 6.633751 7.937867 8.730909 5.634601 8.796314 8.941121 9.225309 2.038418 4.734746 4.139265 5.542795 4.556073 6.052091 5.262157 5.131935 3.791117 6.406616 8.073358 8.533916 3.803004 4.337272 3.806045 1.767006 0.000000 6.480466 5.479141 10.468927 5.323225 3.854893 5.059831 6.058340 6.186241 3.241612 5.535428 2.149021 7.344510 2.782525 1.096257 8.750243 7.140408 8.338165 9.302091 5.969326 8.955000 9.086992 9.359244 3.484744 5.468119 5.791636 7.095051 6.182264 7.212601 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2.735469 4.163176 1.089344 2.844717 2.767622 3.234747 5.703100 5.563921 6.700189 7.708037 8.229035 8.399254 7.899366 8.826074 6.980884 3.875250 5.156450 5.379792 7.455964 8.061856 8.691217 7.734583 6.241733 6.323047 1.779031 1.778816 0.000000 5.472579 6.848681 2.508138 9.083902 8.760399 7.629921 9.581803 9.967992 9.370777 6.576425 10.001215 4.443125 10.831240 10.233275 4.082995 3.404748 2.116115 2.604273 4.257850 1.095163 2.098264 3.202209 8.771392 7.430978 9.150736 9.560011 10.649010 10.002650 9.792209 10.997813 9.499401 5.083965 4.596809 4.706281 10.612598 10.841864 11.878025 11.318562 9.808942 9.991033 5.009126 4.960142 3.939346 0.000000 4.998571 6.279228 3.691541 8.360313 7.791683 6.846304 9.035817 9.262042 8.204318 5.951585 8.686873 4.293091 9.405660 8.910556 4.431263 2.943560 2.146655 3.281112 3.282612 1.096537 2.096614 3.197861 7.805935 6.614056 8.614993 9.198264 10.052950 9.473740 8.987883 10.244489 8.354591 5.033958 4.821245 5.309934 9.085808 9.453992 10.455555 9.999005 8.603110 8.563866 4.221718 3.774923 2.752646 1.757740 0.000000 7.261234 7.356380 6.035807 10.289176 9.634613 9.004161 10.454415 11.571363 10.327449 7.734931 10.563090 6.130019 11.532478 10.180344 6.617297 4.885821 4.546038 5.652252 4.652459 3.726195 2.264512 1.062552 9.171551 9.250837 9.653967 10.687694 11.371624 11.836140 11.615519 12.413930 10.862792 6.115904 7.521104 7.006426 11.163981 11.933490 12.416539 11.134647 9.603439 9.726189 4.675965 5.638737 3.923762 4.220755 4.218490 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.502,-1.0975,-.2764;-.4753,-.5722,1.6983;4.9951,-1.6568,-1.2468;-3.0743,-1.6376,.277;-3.0409,-.13,.2291;-1.823,-.9315,-.2579;-3.0453,-2.3066,1.6389;-3.8855,-2.4105,-.7481;-3.8149,.683,-.732;-.5708,-.8431,.5214;-4.3724,1.8823,-.5085;1.8224,-1.0402,.3237;-5.1362,2.5944,-1.5969;-4.3104,2.6331,.7968;2.7478,-2.0439,-.3637;2.4603,.3175,.0941;3.6739,.1985,-.4757;3.9696,-1.2223,-.7665;1.7544,1.5606,.5124;4.6696,1.2781,-.8259;5.1012,2.0758,.3204;5.4483,2.7296,1.2674;-2.8615,.3196,1.1986;-1.6736,-.9952,-1.3287;-2.4639,-1.7394,2.3644;-2.6139,-3.3104,1.5654;-4.0681,-2.4092,2.0151;-3.5143,-3.4369,-.8239;-3.8448,-1.9678,-1.7443;-4.9357,-2.4532,-.4426;-3.9347,.255,-1.7238;1.714,-1.2235,1.3948;2.2759,-2.446,-1.2631;3.0405,-2.8844,.2673;-4.6888,3.5726,-1.8101;-5.1604,2.0212,-2.5261;-6.1703,2.7853,-1.286;-5.322,2.8191,1.1762;-3.7514,2.1145,1.5749;-3.8483,3.616,.6481;1.4819,1.5021,1.5703;.8151,1.6597,-.0423;2.3594,2.4515,.3482;5.5392,.7914,-1.28;4.2468,1.9418,-1.5896;5.7634,3.3047,2.1034; 0.4449231 0.1246995 0.1083408 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= 628 RedAO= T EigKep= 1.59D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.24D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369095211552 -964.369095212 1 9.601658958123e+02 -5.711864352479e+03 2.053654360820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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. PT268.600S Fri Sep 6 06:02:32 2024 -19.17866 -19.11957 -19.11642 -10.31287 -10.26446 -10.25276 -10.21541 -10.20990 -10.20970 -10.19859 -10.19829 -10.19551 -10.18882 -10.18695 -10.18218 -10.18122 -10.17418 -10.17367 -10.17160 -10.17087 -10.16672 -10.16574 -1.11726 -1.05014 -1.03294 -0.89570 -0.88007 -0.81889 -0.80964 -0.76981 -0.75469 -0.74312 -0.72147 -0.70427 -0.70105 -0.69380 -0.68359 -0.63898 -0.58749 -0.57399 -0.56539 -0.54819 -0.54734 -0.53018 -0.50736 -0.49418 -0.48775 -0.48114 -0.47754 -0.47276 -0.46186 -0.46161 -0.44707 -0.44275 -0.43888 -0.43166 -0.42907 -0.42392 -0.41470 -0.41088 -0.40982 -0.40180 -0.39989 -0.39422 -0.39342 -0.38521 -0.38164 -0.37894 -0.37556 -0.36564 -0.36413 -0.33993 -0.33100 -0.31797 -0.29858 -0.29161 -0.28767 -0.28201 -0.27170 -0.25894 -0.23709 -0.06353 -0.02125 -0.00814 0.00146 0.00601 0.00699 0.01246 0.01538 0.01880 0.02214 0.02416 0.02869 0.03055 0.03371 0.03465 0.03983 0.04290 0.04533 0.05009 0.05106 0.05605 0.05754 0.06038 0.06214 0.06452 0.06925 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0.54114 0.54921 0.55631 0.56400 0.56765 0.57446 0.57603 0.58250 0.58995 0.59267 0.59600 0.60168 0.60915 0.61217 0.61467 0.62162 0.62893 0.62978 0.63483 0.64091 0.64756 0.65127 0.65286 0.65365 0.65843 0.66172 0.66683 0.66812 0.67197 0.67759 0.68293 0.68491 0.68616 0.69096 0.69262 0.69989 0.70260 0.70703 0.71338 0.71861 0.72026 0.72421 0.72927 0.73029 0.73225 0.73454 0.73996 0.74594 0.75081 0.75751 0.76006 0.76638 0.77588 0.77866 0.78154 0.78361 0.79088 0.80068 0.81244 0.82455 0.83161 0.83590 0.84161 0.84990 0.87031 0.88110 0.89407 0.89915 0.90691 0.91301 0.92710 0.93109 0.93621 0.95068 0.96577 0.97579 0.97911 0.99475 1.00227 1.01933 1.02224 1.03586 1.04087 1.05618 1.07015 1.07204 1.08152 1.08661 1.09267 1.10175 1.12217 1.13680 1.14806 1.15172 1.17073 1.17753 1.19243 1.20837 1.22355 1.22615 1.22974 1.23658 1.24937 1.25999 1.27433 1.27897 1.28924 1.29273 1.30758 1.32067 1.32422 1.33686 1.35495 1.35647 1.37030 1.37363 1.37908 1.39826 1.40274 1.40758 1.41206 1.42784 1.43034 1.43914 1.44825 1.45043 1.45724 1.46084 1.46895 1.48637 1.49228 1.49857 1.50202 1.50586 1.50920 1.51929 1.53587 1.54450 1.54837 1.55301 1.56800 1.57397 1.57824 1.57946 1.59016 1.59378 1.59733 1.60362 1.60598 1.61080 1.61805 1.62612 1.63754 1.64639 1.64942 1.66027 1.66061 1.66835 1.67222 1.67781 1.68293 1.69225 1.69304 1.70509 1.70724 1.71595 1.71963 1.72063 1.73316 1.73945 1.74085 1.74854 1.75320 1.75827 1.76985 1.78655 1.79119 1.80349 1.82234 1.82936 1.83053 1.84481 1.84892 1.85344 1.86711 1.87502 1.88809 1.89267 1.89680 1.90166 1.91268 1.92353 1.95189 1.95732 1.96400 1.97140 1.98829 1.99763 1.99830 2.01927 2.02244 2.03128 2.04558 2.05369 2.06035 2.07361 2.08049 2.08779 2.10100 2.10581 2.11647 2.13043 2.13407 2.13943 2.15933 2.16820 2.17796 2.18471 2.20365 2.20442 2.21562 2.23492 2.25991 2.27441 2.30246 2.30624 2.31554 2.32568 2.33533 2.35551 2.37059 2.38660 2.40589 2.41946 2.42950 2.44009 2.45881 2.46231 2.46983 2.47404 2.48152 2.48481 2.49600 2.50631 2.51006 2.51936 2.53113 2.53600 2.53868 2.54286 2.54760 2.55151 2.55490 2.57250 2.58296 2.58969 2.60008 2.60546 2.61741 2.62462 2.63185 2.63247 2.64430 2.65085 2.65443 2.66100 2.68019 2.68613 2.69110 2.70951 2.71396 2.72299 2.72765 2.73862 2.74360 2.76606 2.76896 2.77596 2.78544 2.80259 2.82181 2.83302 2.84657 2.84998 2.86003 2.86898 2.87420 2.87913 2.88480 2.89227 2.90122 2.90941 2.91397 2.92836 2.94146 2.94999 2.96148 2.97936 2.99055 3.00797 3.02153 3.03188 3.04296 3.04410 3.06597 3.07714 3.08629 3.09461 3.10837 3.11720 3.13664 3.15276 3.16692 3.18478 3.20308 3.21878 3.22236 3.25286 3.25954 3.27664 3.30019 3.32744 3.35399 3.36417 3.37692 3.38576 3.44907 3.48603 3.52476 3.55907 3.57940 3.61935 3.64450 3.66972 3.69152 3.70023 3.74611 3.75461 3.78726 3.79591 3.81213 3.81319 3.82142 3.82788 3.83327 3.84121 3.84251 3.86740 3.87076 3.91716 4.03144 4.08023 4.13775 4.14732 4.16230 4.21976 4.26275 4.26919 4.29783 4.39111 4.39966 4.52016 4.56237 4.58720 5.07748 5.10090 5.13877 5.22633 5.30326 5.39479 5.66078 5.74853 5.90548 23.55249 23.64261 23.68706 23.79784 23.82135 23.85734 23.87770 23.88584 23.89407 23.92857 23.94401 23.96104 23.98082 23.98481 23.98573 24.01573 24.19937 24.24239 25.13668 49.92650 50.02795 50.03418 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.193119 -0.206970 -0.292720 0.273423 0.688685 0.021697 -0.537461 -0.517067 -0.202094 -0.757736 0.146097 -0.579194 -0.603743 -0.763471 -0.479174 0.614930 0.606550 -0.106395 -0.670150 -0.741688 1.021124 -0.915403 0.140463 0.156202 0.166455 0.140502 0.144156 0.150310 0.127577 0.149351 0.092057 0.212244 0.205683 0.194107 0.144217 0.135034 0.146437 0.150241 0.138338 0.148075 0.188891 0.173047 0.166768 0.195392 0.190197 0.151896 -0.00000 -4.3641 1.3934 -0.1138 4.5826 -149.8185 -128.8737 -134.7388 8.0121 8.8801 -1.0958 -12.0082 8.9366 3.0716 8.0121 8.8801 -1.0958 -181.0294 -10.7787 -4.1040 -20.8332 59.7044 45.0070 5.2140 9.9156 17.2590 -8.8374 -11429.8355 -2606.7208 -891.2617 217.4366 227.2319 -27.0539 24.2331 27.2512 27.8255 -2200.1490 -1848.6694 -562.4405 -19.6990 87.1239 68.7394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3690952 RMSD=6.811e-09 Dipole=-1.7309195,0.5009142,-0.0593604 Quadrupole=-9.3333864,6.9513639,2.3820225,5.5593113,6.5136237,-0.6175446 PG=C01 [X(C19H24O3)] 0 0.4057010466 -1.0640909967 -0.2685012696 0 -0.5994127393 -0.5562247399 1.6967168425 0 4.9191355638 -1.5051880066 -1.2051334728 0 -3.1583539554 -1.6988771812 0.2628541568 0 -3.1656759702 -0.1912355308 0.207682488 0 -1.9230393308 -0.9614643095 -0.2669140831 0 -3.1206585272 -2.3603146975 1.6282336404 0 -3.940955062 -2.4985646031 -0.7639557557 0 -3.9547766196 0.5957808324 -0.7627365623 0 -0.679223721 -0.8351994617 0.5205934072 0 -4.5462675096 1.7804219785 -0.5491303049 0 1.7198182533 -0.9678900897 0.3403574118 0 -5.3215655469 2.4662487902 -1.646292033 0 -4.5139825813 2.5389151419 0.7528499098 0 2.6770444188 -1.9492927868 -0.3356114674 0 2.3221069691 0.4055806016 0.108400559 0 3.5424393913 0.3170192535 -0.4523739854 0 3.878795062 -1.096520227 -0.7340964339 0 1.5796329178 1.6309562837 0.5156376837 0 4.5107789176 1.4217313201 -0.8010906404 0 4.9124737168 2.2363681369 0.3441438154 0 5.2349102701 2.9039031901 1.2902870176 0 -3.0053734854 0.2677279492 1.1761790803 0 -1.7644108931 -1.0262750726 -1.3362801917 0 -2.560033935 -1.7740567155 2.3548796519 0 -2.6615489405 -3.3522844529 1.56277193 0 -4.142878897 -2.489021246 1.9979009472 0 -3.5413894002 -3.5147925343 -0.832058356 0 -3.9052483034 -2.0596800958 -1.7620109003 0 -4.9916475354 -2.5684900142 -0.4654701569 0 -4.0558347686 0.1599316507 -1.753258539 0 1.6089521366 -1.1489659917 1.4116136065 0 2.2225844032 -2.3684037692 -1.2361933062 0 2.9881364582 -2.7783977254 0.3016053677 0 -4.8994516286 3.4552384298 -1.8612328336 0 -5.3235623656 1.8881244556 -2.5727378899 0 -6.3626142981 2.6302759464 -1.3435060795 0 -5.532882396 2.6990745108 1.1243450108 0 -3.9464857854 2.0394564343 1.5373335905 0 -4.0777753844 3.5333377476 0.6024308024 0 1.301419972 1.5700792243 1.5719741367 0 0.6419396452 1.7017248029 -0.045964545 0 2.1612631458 2.5372374471 0.3512262337 0 5.3965278681 0.9567464102 -1.2467594689 0 4.0754406486 2.0699836739 -1.5709236616 0 5.5283121631 3.4914126989 2.1256097104 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4057,-1.0641,-.2685;-.5994,-.5562,1.6967;4.9191,-1.5052,-1.2051;-3.1584,-1.6989,.2629;-3.1657,-.1912,.2077;-1.923,-.9615,-.2669;-3.1207,-2.3603,1.6282;-3.941,-2.4986,-.764;-3.9548,.5958,-.7627;-.6792,-.8352,.5206;-4.5463,1.7804,-.5491;1.7198,-.9679,.3404;-5.3216,2.4662,-1.6463;-4.514,2.5389,.7529;2.677,-1.9493,-.3356;2.3221,.4056,.1084;3.5424,.317,-.4524;3.8788,-1.0965,-.7341;1.5796,1.631,.5156;4.5108,1.4217,-.8011;4.9125,2.2364,.3441;5.2349,2.9039,1.2903;-3.0054,.2677,1.1762;-1.7644,-1.0263,-1.3363;-2.56,-1.7741,2.3549;-2.6615,-3.3523,1.5628;-4.1429,-2.489,1.9979;-3.5414,-3.5148,-.8321;-3.9052,-2.0597,-1.762;-4.9916,-2.5685,-.4655;-4.0558,.1599,-1.7533;1.609,-1.149,1.4116;2.2226,-2.3684,-1.2362;2.9881,-2.7784,.3016;-4.8995,3.4552,-1.8612;-5.3236,1.8881,-2.5727;-6.3626,2.6303,-1.3435;-5.5329,2.6991,1.1243;-3.9465,2.0395,1.5373;-4.0778,3.5333,.6024;1.3014,1.5701,1.572;.6419,1.7017,-.046;2.1613,2.5372,.3512;5.3965,.9567,-1.2468;4.0754,2.07,-1.5709;5.5283,3.4914,2.1256; 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 Prallethrin_RR CONF47 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1733.7206357496 46 46 46 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 -0.0456351144 0.000000 2.265009 0.000000 4.630652 6.306793 0.000000 3.658932 3.147983 8.212085 0.000000 3.707204 2.989339 8.311841 1.508669 0.000000 2.331001 2.402510 6.927572 1.533113 1.537088 0.000000 4.208683 3.100985 8.567234 1.517624 2.593241 2.642472 0.000000 4.603978 4.581866 8.926513 1.518652 2.620860 2.584901 2.532700 0.000000 4.691824 4.316769 9.129956 2.636585 1.477764 2.607453 3.892428 3.094377 0.000000 1.360927 1.211389 5.896494 2.637888 2.587479 1.477562 3.084388 3.880173 3.797879 0.000000 5.717692 5.106996 10.040888 3.832903 2.523139 3.805117 4.890703 4.326925 1.341217 4.789552 0.000000 1.451505 2.718090 3.593447 4.933246 4.948621 3.693133 5.198816 5.967146 5.988565 2.409459 6.899872 0.000000 6.867546 6.527617 10.992674 5.066813 3.891954 5.020148 6.233957 5.228190 2.479402 6.094776 1.508380 8.082151 0.000000 6.182888 5.078842 10.448550 4.476238 3.093358 4.472758 5.168182 5.292000 2.526952 5.113117 1.507152 7.164364 2.532460 0.000000 2.438665 4.099533 2.445459 5.871349 6.125628 4.705454 6.135062 6.654554 7.116241 3.638520 8.132195 1.528518 9.229987 8.546322 0.000000 2.444300 3.461661 3.481518 5.872653 5.521033 4.475594 6.291563 6.958521 6.339899 3.273748 7.035418 1.517556 8.108701 7.190170 2.422510 0.000000 3.432259 4.747219 2.404658 7.033919 6.759646 5.616082 7.476224 8.001612 7.508814 4.482936 8.220589 2.366720 9.198653 8.443656 2.428726 1.345928 0.000000 3.504313 5.123975 1.212928 7.132896 7.164570 5.822180 7.494673 7.944502 8.014334 4.734772 8.904644 2.414990 9.908181 9.266397 1.526504 2.321505 1.480066 0.000000 3.042412 3.305594 4.893744 5.796569 5.092463 4.427386 6.265848 7.011932 5.773692 3.344306 6.219544 2.608520 7.279986 6.165453 3.840198 1.489515 2.552663 3.779829 0.000000 4.828522 6.022077 2.982761 8.347801 7.908682 6.881786 8.856880 9.316754 8.505839 5.811774 9.067648 3.847422 9.923728 9.225462 3.865625 2.578764 1.509859 2.597207 3.220119 0.000000 5.619552 6.325261 4.049635 8.979478 8.436136 7.571246 9.343960 10.101023 9.085419 6.382221 9.511762 4.523310 10.428338 9.440162 4.793638 3.180779 2.489043 3.652292 3.391720 1.461696 0.000000 6.441744 6.795366 5.076113 9.627465 9.017858 8.282644 9.881383 10.844495 9.694982 7.039197 10.015843 5.314981 10.966048 9.770515 5.721865 4.015332 3.548703 4.684076 3.947344 2.663655 1.201980 0.000000 3.936531 2.595863 8.462371 2.173730 1.083665 2.182860 2.669129 3.505968 2.183662 2.656542 2.763927 4.955077 4.261993 2.759239 6.284152 5.435182 6.747479 7.273383 4.828767 7.857090 8.201227 8.652440 0.000000 2.418877 3.282871 6.701966 2.225467 2.246031 1.083008 3.522416 2.689338 2.785268 2.159194 4.029377 3.867089 4.994715 4.963385 4.645409 4.564750 5.545123 5.675679 4.655438 6.757009 7.619019 8.446044 3.086565 0.000000 4.022656 2.400068 8.287579 2.177202 2.735431 2.817778 1.089042 3.486974 4.157038 2.789894 5.001271 4.798473 6.451017 4.998614 5.890368 5.799378 7.035158 7.173517 5.666901 8.376730 8.715787 9.153023 2.399281 3.849267 0.000000 4.242336 3.476823 8.278879 2.161101 3.476009 3.099866 1.095021 2.789154 4.761055 3.369194 5.861482 5.135758 7.157451 6.228460 5.837193 6.408867 7.484255 7.289731 6.626975 8.934280 9.491254 10.078105 3.656796 3.823569 1.768769 0.000000 5.277934 4.047538 9.661649 2.145694 3.072398 3.520015 1.094602 2.769245 4.143972 4.112721 4.987809 6.279531 6.262918 5.193074 7.228274 7.331096 8.540599 8.587789 7.205447 9.900209 10.347156 10.841000 3.093350 4.348965 1.773135 1.768869 0.000000 4.680070 4.878837 8.703917 2.154785 3.502607 3.075375 2.750067 1.094079 4.131889 4.147515 5.397140 5.961676 6.293239 6.332870 6.431654 7.115784 8.062727 7.804920 7.383758 9.444980 10.292089 11.078242 4.315993 3.099131 3.761621 2.556509 3.069636 0.000000 4.669695 5.015149 8.859307 2.188175 2.813849 2.714875 3.492810 1.090875 2.837688 4.137254 4.077790 6.103551 4.743773 5.276567 6.735976 6.953841 7.926658 7.910475 6.992310 9.158226 10.032155 10.839566 3.854810 2.415027 4.340503 3.777803 3.791799 1.764811 0.000000 5.606548 5.293013 9.995066 2.155840 3.072238 3.469627 2.815587 1.094503 3.343064 4.751170 4.372459 6.946586 5.181870 5.272386 7.694745 7.916150 9.008717 8.995755 7.860003 10.311674 11.037833 11.730825 3.832027 3.681276 3.807656 3.187077 2.606707 1.770063 1.766400 0.000000 4.858810 4.935794 9.144570 2.885369 2.181969 2.831177 4.319802 2.838929 1.086881 4.190727 2.077604 6.246069 2.632986 3.485691 7.196542 6.648628 7.710431 8.097883 6.250624 8.711236 9.441464 10.154334 3.113951 2.613729 4.780641 5.027500 4.593008 3.823200 2.224731 3.158865 0.000000 2.068285 2.304236 4.234569 4.934497 5.016350 3.915045 4.887076 6.111955 6.223104 2.475503 7.093135 1.092094 8.393607 7.178075 2.198668 2.150249 3.059728 3.123941 2.920890 4.463759 4.849045 5.439489 4.832644 4.352649 4.319830 4.807769 5.934900 6.095672 6.427107 7.007596 6.619625 0.000000 2.436950 4.455292 2.831518 5.625825 5.988171 4.483880 6.062611 6.182974 6.868067 3.722567 7.968825 2.167885 8.969741 8.568513 1.092353 3.084287 3.093200 2.147748 4.413296 4.448626 5.562094 6.576810 6.332478 4.208023 6.010199 5.714629 7.140941 5.890749 6.158095 7.258043 6.788106 2.979002 0.000000 3.151641 4.444648 2.760450 6.240690 6.676199 5.267268 6.265151 7.016127 7.792429 4.156141 8.847250 2.210898 10.017573 9.206477 1.090981 3.258626 3.233782 2.166717 4.633799 4.601680 5.371477 6.189833 6.779817 5.323468 6.000569 5.817115 7.335703 6.667997 7.231447 8.019315 7.904035 2.406100 1.766066 0.000000 7.148830 6.873222 11.020025 5.840212 4.536867 5.559509 7.011501 6.129478 3.205558 6.472347 2.156702 8.259891 1.096577 2.796724 9.430788 8.082746 9.115856 9.952214 7.138351 9.685633 10.130311 10.627386 4.793081 5.494362 7.112946 7.941938 7.127380 7.175295 5.604695 6.184008 3.403292 8.617978 9.221111 10.283488 0.000000 6.844673 6.820607 10.876478 5.059179 4.087903 5.000054 6.367903 4.942301 2.611481 6.209273 2.170432 8.139543 1.092032 3.484032 9.150968 8.236668 9.250422 9.847441 7.566922 10.003526 10.649221 11.288760 4.696175 4.763414 6.732761 7.186838 6.437714 5.949590 4.272476 4.940866 2.294631 8.553288 8.766340 9.956034 1.772556 0.000000 7.785504 7.253360 12.016617 5.620431 4.537348 5.811151 6.651880 5.701343 3.205331 6.912692 2.156942 9.005993 1.096525 2.796515 10.183503 9.081943 10.210551 10.915441 8.217928 10.953788 11.407495 11.895979 4.816795 5.874853 6.894623 7.611528 6.503801 6.781059 5.311260 5.447721 3.404663 9.242252 9.934986 10.926879 1.757683 1.772408 0.000000 7.167162 5.938325 11.504215 5.071738 3.846795 5.325985 5.627624 5.754595 3.236563 6.034369 2.148919 8.164737 2.788421 1.096274 9.546816 8.245794 9.514289 10.316977 7.217983 10.306020 10.484669 10.771019 3.507483 5.842455 5.510077 6.712356 5.441649 6.812173 5.798792 5.528805 4.112118 8.117619 9.560269 10.163039 3.144311 3.790762 2.604511 0.000000 5.642214 4.238616 9.934026 4.027479 2.711756 4.044153 4.477526 5.088182 2.715620 4.469050 2.186360 6.525633 3.494062 1.089461 7.955451 6.633751 7.937867 8.730909 5.634601 8.796314 8.941121 9.225309 2.038418 4.734746 4.139265 5.542795 4.556073 6.052091 5.262157 5.131935 3.791117 6.406616 8.073358 8.533916 3.803004 4.337272 3.806045 1.767006 0.000000 6.480466 5.479141 10.468927 5.323225 3.854893 5.059831 6.058340 6.186241 3.241612 5.535428 2.149021 7.344510 2.782525 1.096257 8.750243 7.140408 8.338165 9.302091 5.969326 8.955000 9.086992 9.359244 3.484744 5.468119 5.791636 7.095051 6.182264 7.212601 6.074718 6.261619 4.114562 7.410642 8.826416 9.479220 2.598247 3.786873 3.134115 1.756623 1.767190 0.000000 3.335943 2.854802 5.500678 5.682381 4.991840 4.493035 5.916582 7.035121 5.833330 3.288422 6.224048 2.851881 7.417836 5.952186 4.232872 2.130706 3.269604 4.367102 1.094054 3.994174 3.871849 4.163025 4.516773 4.959669 5.167883 6.319404 6.804271 7.422136 7.169380 7.802668 6.461104 2.741076 4.924022 4.834056 7.334272 7.821137 8.268099 6.941375 5.268969 5.807766 0.000000 2.784792 3.110664 5.470134 5.108982 4.259762 3.704121 5.784484 6.257864 4.781911 2.915895 5.213143 2.904808 6.221651 5.284177 4.189926 2.127623 3.239672 4.333697 1.095296 3.951775 4.321515 4.932158 4.105225 3.859718 5.300731 6.248526 6.680885 6.732773 6.145722 7.081527 5.230780 3.344561 4.525597 5.069215 6.089091 6.481245 7.183982 6.363392 4.865649 5.104011 1.752133 0.000000 4.054088 4.359035 5.135107 6.800794 5.986773 5.413367 7.315426 7.989994 6.512765 4.412526 6.809874 3.532833 7.745182 6.687317 4.568012 2.151464 2.735469 4.163176 1.089344 2.844717 2.767622 3.234747 5.703100 5.563921 6.700189 7.708037 8.229035 8.399254 7.899366 8.826074 6.980884 3.875250 5.156450 5.379792 7.455964 8.061856 8.691217 7.734583 6.241733 6.323047 1.779031 1.778816 0.000000 5.472579 6.848681 2.508138 9.083902 8.760399 7.629921 9.581803 9.967992 9.370777 6.576425 10.001215 4.443125 10.831240 10.233275 4.082995 3.404748 2.116115 2.604273 4.257850 1.095163 2.098264 3.202209 8.771392 7.430978 9.150736 9.560011 10.649010 10.002650 9.792209 10.997813 9.499401 5.083965 4.596809 4.706281 10.612598 10.841864 11.878025 11.318562 9.808942 9.991033 5.009126 4.960142 3.939346 0.000000 4.998571 6.279228 3.691541 8.360313 7.791683 6.846304 9.035817 9.262042 8.204318 5.951585 8.686873 4.293091 9.405660 8.910556 4.431263 2.943560 2.146655 3.281112 3.282612 1.096537 2.096614 3.197861 7.805935 6.614056 8.614993 9.198264 10.052950 9.473740 8.987883 10.244489 8.354591 5.033958 4.821245 5.309934 9.085808 9.453992 10.455555 9.999005 8.603110 8.563866 4.221718 3.774923 2.752646 1.757740 0.000000 7.261234 7.356380 6.035807 10.289176 9.634613 9.004161 10.454415 11.571363 10.327449 7.734931 10.563090 6.130019 11.532478 10.180344 6.617297 4.885821 4.546038 5.652252 4.652459 3.726195 2.264512 1.062552 9.171551 9.250837 9.653967 10.687694 11.371624 11.836140 11.615519 12.413930 10.862792 6.115904 7.521104 7.006426 11.163981 11.933490 12.416539 11.134647 9.603439 9.726189 4.675965 5.638737 3.923762 4.220755 4.218490 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.502,-1.0975,-.2764;-.4753,-.5722,1.6983;4.9951,-1.6568,-1.2468;-3.0743,-1.6376,.277;-3.0409,-.13,.2291;-1.823,-.9315,-.2579;-3.0453,-2.3066,1.6389;-3.8855,-2.4105,-.7481;-3.8149,.683,-.732;-.5708,-.8431,.5214;-4.3724,1.8823,-.5085;1.8224,-1.0402,.3237;-5.1362,2.5944,-1.5969;-4.3104,2.6331,.7968;2.7478,-2.0439,-.3637;2.4603,.3175,.0941;3.6739,.1985,-.4757;3.9696,-1.2223,-.7665;1.7544,1.5606,.5124;4.6696,1.2781,-.8259;5.1012,2.0758,.3204;5.4483,2.7296,1.2674;-2.8615,.3196,1.1986;-1.6736,-.9952,-1.3287;-2.4639,-1.7394,2.3644;-2.6139,-3.3104,1.5654;-4.0681,-2.4092,2.0151;-3.5143,-3.4369,-.8239;-3.8448,-1.9678,-1.7443;-4.9357,-2.4532,-.4426;-3.9347,.255,-1.7238;1.714,-1.2235,1.3948;2.2759,-2.446,-1.2631;3.0405,-2.8844,.2673;-4.6888,3.5726,-1.8101;-5.1604,2.0212,-2.5261;-6.1703,2.7853,-1.286;-5.322,2.8191,1.1762;-3.7514,2.1145,1.5749;-3.8483,3.616,.6481;1.4819,1.5021,1.5703;.8151,1.6597,-.0423;2.3594,2.4515,.3482;5.5392,.7914,-1.28;4.2468,1.9418,-1.5896;5.7634,3.3047,2.1034; 0.4449231 0.1246995 0.1083408 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= 628 RedAO= T EigKep= 1.59D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.24D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369095211550 -964.369095212 1 9.601658958123e+02 -5.711864352479e+03 2.053654360820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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 3.8683 320.51 0.0004 0.000 80 82 0.69045 -964.226936983 2 Singlet-A 4.3098 287.68 0.0176 0.000 81 82 0.70548 3 Singlet-A 5.0825 243.94 0.0455 0.000 76 82 0.21132 77 82 0.20567 78 82 -0.27352 79 82 0.57058 4 Singlet-A 5.2014 238.37 0.0169 0.000 76 82 0.18539 77 82 0.23887 78 82 0.61284 79 82 0.11708 5 Singlet-A 5.2506 236.13 0.1740 0.000 77 82 0.13613 81 83 0.65900 81 84 -0.12353 81 87 -0.13857 6 Singlet-A 5.4175 228.86 0.0099 0.000 75 82 0.22292 75 83 -0.12617 76 82 -0.26188 77 82 0.53925 77 83 -0.11111 79 82 -0.12070 7 Singlet-A 5.5110 224.97 0.0276 0.000 81 83 0.11275 81 84 0.64680 81 85 0.22190 8 Singlet-A 5.6661 218.82 0.2569 0.000 74 82 0.24761 76 82 0.51060 77 82 0.12674 78 82 -0.15941 79 82 -0.31957 9 Singlet-A 5.7614 215.20 0.0607 0.000 75 82 -0.29772 75 83 0.26768 76 82 -0.10206 76 83 -0.20857 77 82 0.25170 77 83 0.30594 79 82 -0.13816 79 83 -0.21866 10 Singlet-A 5.8625 211.49 0.0154 0.000 75 82 0.58532 75 83 0.12921 76 83 -0.12954 77 83 0.19802 79 83 -0.16140 80 83 -0.17084 PT16861.500S Fri Sep 6 06:38:05 2024 -19.17866 -19.11957 -19.11642 -10.31287 -10.26446 -10.25276 -10.21541 -10.20990 -10.20970 -10.19859 -10.19829 -10.19551 -10.18882 -10.18695 -10.18218 -10.18122 -10.17418 -10.17367 -10.17160 -10.17087 -10.16672 -10.16574 -1.11726 -1.05014 -1.03294 -0.89570 -0.88007 -0.81889 -0.80964 -0.76981 -0.75469 -0.74312 -0.72147 -0.70427 -0.70105 -0.69380 -0.68359 -0.63898 -0.58749 -0.57399 -0.56539 -0.54819 -0.54734 -0.53018 -0.50736 -0.49418 -0.48775 -0.48114 -0.47754 -0.47276 -0.46186 -0.46161 -0.44707 -0.44275 -0.43888 -0.43166 -0.42907 -0.42392 -0.41470 -0.41088 -0.40982 -0.40180 -0.39989 -0.39422 -0.39342 -0.38521 -0.38164 -0.37894 -0.37556 -0.36564 -0.36413 -0.33993 -0.33100 -0.31797 -0.29858 -0.29161 -0.28767 -0.28201 -0.27170 -0.25894 -0.23709 -0.06353 -0.02125 -0.00814 0.00146 0.00601 0.00699 0.01246 0.01538 0.01880 0.02214 0.02416 0.02869 0.03055 0.03371 0.03465 0.03983 0.04290 0.04533 0.05009 0.05106 0.05605 0.05754 0.06038 0.06214 0.06452 0.06925 0.07257 0.07386 0.07691 0.08090 0.08391 0.08762 0.09264 0.09534 0.09807 0.10022 0.10459 0.10570 0.11053 0.11310 0.11365 0.11908 0.12055 0.12339 0.13041 0.13319 0.13597 0.13760 0.13851 0.14204 0.14399 0.14819 0.15136 0.15799 0.15912 0.16295 0.16503 0.17008 0.17099 0.17336 0.17432 0.17889 0.18151 0.18352 0.18631 0.18858 0.19188 0.19291 0.19573 0.19887 0.20055 0.20412 0.20848 0.20944 0.21207 0.21294 0.21623 0.21791 0.22101 0.22439 0.22491 0.22951 0.23083 0.23537 0.23650 0.23763 0.24102 0.24385 0.24538 0.24816 0.25069 0.25518 0.25830 0.25892 0.26272 0.26473 0.26978 0.27360 0.27390 0.27676 0.28134 0.28426 0.28617 0.29030 0.29627 0.29788 0.30082 0.30385 0.30730 0.31048 0.31413 0.31758 0.32166 0.32889 0.33043 0.33753 0.34099 0.34582 0.34994 0.35539 0.36327 0.36694 0.36766 0.37570 0.38024 0.38065 0.38758 0.39358 0.40168 0.40183 0.41257 0.42417 0.42538 0.42841 0.43060 0.44252 0.44610 0.44923 0.46273 0.46471 0.47234 0.47608 0.48126 0.48783 0.50251 0.50641 0.51315 0.51597 0.51888 0.53284 0.53741 0.54114 0.54921 0.55631 0.56400 0.56765 0.57446 0.57603 0.58250 0.58995 0.59267 0.59600 0.60168 0.60915 0.61217 0.61467 0.62162 0.62893 0.62978 0.63483 0.64091 0.64756 0.65127 0.65286 0.65365 0.65843 0.66172 0.66683 0.66812 0.67197 0.67759 0.68293 0.68491 0.68616 0.69096 0.69262 0.69989 0.70260 0.70703 0.71338 0.71861 0.72026 0.72421 0.72927 0.73029 0.73225 0.73454 0.73996 0.74594 0.75081 0.75751 0.76006 0.76638 0.77588 0.77866 0.78154 0.78361 0.79088 0.80068 0.81244 0.82455 0.83161 0.83590 0.84161 0.84990 0.87031 0.88110 0.89407 0.89915 0.90691 0.91301 0.92710 0.93109 0.93621 0.95068 0.96577 0.97579 0.97911 0.99475 1.00227 1.01933 1.02224 1.03586 1.04087 1.05618 1.07015 1.07204 1.08152 1.08661 1.09267 1.10175 1.12217 1.13680 1.14806 1.15172 1.17073 1.17753 1.19243 1.20837 1.22355 1.22615 1.22974 1.23658 1.24937 1.25999 1.27433 1.27897 1.28924 1.29273 1.30758 1.32067 1.32422 1.33686 1.35495 1.35647 1.37030 1.37363 1.37908 1.39826 1.40274 1.40758 1.41206 1.42784 1.43034 1.43914 1.44825 1.45043 1.45724 1.46084 1.46895 1.48637 1.49228 1.49857 1.50202 1.50586 1.50920 1.51929 1.53587 1.54450 1.54837 1.55301 1.56800 1.57397 1.57824 1.57946 1.59016 1.59378 1.59733 1.60362 1.60598 1.61080 1.61805 1.62612 1.63754 1.64639 1.64942 1.66027 1.66061 1.66835 1.67222 1.67781 1.68293 1.69225 1.69304 1.70509 1.70724 1.71595 1.71963 1.72063 1.73316 1.73945 1.74085 1.74854 1.75320 1.75827 1.76985 1.78655 1.79119 1.80349 1.82234 1.82936 1.83053 1.84481 1.84892 1.85344 1.86711 1.87502 1.88809 1.89267 1.89680 1.90166 1.91268 1.92353 1.95189 1.95732 1.96400 1.97140 1.98829 1.99763 1.99830 2.01927 2.02244 2.03128 2.04558 2.05369 2.06035 2.07361 2.08049 2.08779 2.10100 2.10581 2.11647 2.13043 2.13407 2.13943 2.15933 2.16820 2.17796 2.18471 2.20365 2.20442 2.21562 2.23492 2.25991 2.27441 2.30246 2.30624 2.31554 2.32568 2.33533 2.35551 2.37059 2.38660 2.40589 2.41946 2.42950 2.44009 2.45881 2.46231 2.46983 2.47404 2.48152 2.48481 2.49600 2.50631 2.51006 2.51936 2.53113 2.53600 2.53868 2.54286 2.54760 2.55151 2.55490 2.57250 2.58296 2.58969 2.60008 2.60546 2.61741 2.62462 2.63185 2.63247 2.64430 2.65085 2.65443 2.66100 2.68019 2.68613 2.69110 2.70951 2.71396 2.72299 2.72765 2.73862 2.74360 2.76606 2.76896 2.77596 2.78544 2.80259 2.82181 2.83302 2.84657 2.84998 2.86003 2.86898 2.87420 2.87913 2.88480 2.89227 2.90122 2.90941 2.91397 2.92836 2.94146 2.94999 2.96148 2.97936 2.99055 3.00797 3.02153 3.03188 3.04296 3.04410 3.06597 3.07714 3.08629 3.09461 3.10837 3.11720 3.13664 3.15276 3.16692 3.18478 3.20308 3.21878 3.22236 3.25286 3.25954 3.27664 3.30019 3.32744 3.35399 3.36417 3.37692 3.38576 3.44907 3.48603 3.52476 3.55907 3.57940 3.61935 3.64450 3.66972 3.69152 3.70023 3.74611 3.75461 3.78726 3.79591 3.81213 3.81319 3.82142 3.82788 3.83327 3.84121 3.84251 3.86740 3.87076 3.91716 4.03144 4.08023 4.13775 4.14732 4.16230 4.21976 4.26275 4.26919 4.29783 4.39111 4.39966 4.52016 4.56237 4.58720 5.07748 5.10090 5.13877 5.22633 5.30326 5.39479 5.66078 5.74853 5.90548 23.55249 23.64261 23.68706 23.79784 23.82135 23.85734 23.87770 23.88584 23.89407 23.92857 23.94401 23.96104 23.98082 23.98481 23.98573 24.01573 24.19937 24.24239 25.13668 49.92650 50.02795 50.03418 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.193119 -0.206970 -0.292720 0.273423 0.688685 0.021697 -0.537461 -0.517067 -0.202093 -0.757736 0.146097 -0.579194 -0.603743 -0.763471 -0.479174 0.614930 0.606550 -0.106395 -0.670150 -0.741688 1.021124 -0.915403 0.140463 0.156202 0.166455 0.140502 0.144156 0.150310 0.127577 0.149351 0.092057 0.212244 0.205683 0.194107 0.144217 0.135034 0.146437 0.150241 0.138338 0.148075 0.188891 0.173047 0.166768 0.195392 0.190197 0.151896 -0.00000 -4.3641 1.3934 -0.1138 4.5826 -149.8185 -128.8737 -134.7388 8.0121 8.8801 -1.0958 -12.0082 8.9366 3.0716 8.0121 8.8801 -1.0958 -181.0294 -10.7787 -4.1040 -20.8332 59.7044 45.0070 5.2140 9.9156 17.2590 -8.8374 -11429.8355 -2606.7208 -891.2617 217.4366 227.2319 -27.0539 24.2331 27.2512 27.8255 -2200.1490 -1848.6694 -562.4405 -19.6990 87.1239 68.7394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Prallethrin_RR CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3690952 RMSD=6.283e-09 PG=C01 [X(C19H24O3)] 0 0.4057010466 -1.0640909967 -0.2685012696 0 -0.5994127393 -0.5562247399 1.6967168425 0 4.9191355638 -1.5051880066 -1.2051334728 0 -3.1583539554 -1.6988771812 0.2628541568 0 -3.1656759702 -0.1912355308 0.207682488 0 -1.9230393308 -0.9614643095 -0.2669140831 0 -3.1206585272 -2.3603146975 1.6282336404 0 -3.940955062 -2.4985646031 -0.7639557557 0 -3.9547766196 0.5957808324 -0.7627365623 0 -0.679223721 -0.8351994617 0.5205934072 0 -4.5462675096 1.7804219785 -0.5491303049 0 1.7198182533 -0.9678900897 0.3403574118 0 -5.3215655469 2.4662487902 -1.646292033 0 -4.5139825813 2.5389151419 0.7528499098 0 2.6770444188 -1.9492927868 -0.3356114674 0 2.3221069691 0.4055806016 0.108400559 0 3.5424393913 0.3170192535 -0.4523739854 0 3.878795062 -1.096520227 -0.7340964339 0 1.5796329178 1.6309562837 0.5156376837 0 4.5107789176 1.4217313201 -0.8010906404 0 4.9124737168 2.2363681369 0.3441438154 0 5.2349102701 2.9039031901 1.2902870176 0 -3.0053734854 0.2677279492 1.1761790803 0 -1.7644108931 -1.0262750726 -1.3362801917 0 -2.560033935 -1.7740567155 2.3548796519 0 -2.6615489405 -3.3522844529 1.56277193 0 -4.142878897 -2.489021246 1.9979009472 0 -3.5413894002 -3.5147925343 -0.832058356 0 -3.9052483034 -2.0596800958 -1.7620109003 0 -4.9916475354 -2.5684900142 -0.4654701569 0 -4.0558347686 0.1599316507 -1.753258539 0 1.6089521366 -1.1489659917 1.4116136065 0 2.2225844032 -2.3684037692 -1.2361933062 0 2.9881364582 -2.7783977254 0.3016053677 0 -4.8994516286 3.4552384298 -1.8612328336 0 -5.3235623656 1.8881244556 -2.5727378899 0 -6.3626142981 2.6302759464 -1.3435060795 0 -5.532882396 2.6990745108 1.1243450108 0 -3.9464857854 2.0394564343 1.5373335905 0 -4.0777753844 3.5333377476 0.6024308024 0 1.301419972 1.5700792243 1.5719741367 0 0.6419396452 1.7017248029 -0.045964545 0 2.1612631458 2.5372374471 0.3512262337 0 5.3965278681 0.9567464102 -1.2467594689 0 4.0754406486 2.0699836739 -1.5709236616 0 5.5283121631 3.4914126989 2.1256097104 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4057,-1.0641,-.2685;-.5994,-.5562,1.6967;4.9191,-1.5052,-1.2051;-3.1584,-1.6989,.2629;-3.1657,-.1912,.2077;-1.923,-.9615,-.2669;-3.1207,-2.3603,1.6282;-3.941,-2.4986,-.764;-3.9548,.5958,-.7627;-.6792,-.8352,.5206;-4.5463,1.7804,-.5491;1.7198,-.9679,.3404;-5.3216,2.4662,-1.6463;-4.514,2.5389,.7529;2.677,-1.9493,-.3356;2.3221,.4056,.1084;3.5424,.317,-.4524;3.8788,-1.0965,-.7341;1.5796,1.631,.5156;4.5108,1.4217,-.8011;4.9125,2.2364,.3441;5.2349,2.9039,1.2903;-3.0054,.2677,1.1762;-1.7644,-1.0263,-1.3363;-2.56,-1.7741,2.3549;-2.6615,-3.3523,1.5628;-4.1429,-2.489,1.9979;-3.5414,-3.5148,-.8321;-3.9052,-2.0597,-1.762;-4.9916,-2.5685,-.4655;-4.0558,.1599,-1.7533;1.609,-1.149,1.4116;2.2226,-2.3684,-1.2362;2.9881,-2.7784,.3016;-4.8995,3.4552,-1.8612;-5.3236,1.8881,-2.5727;-6.3626,2.6303,-1.3435;-5.5329,2.6991,1.1243;-3.9465,2.0395,1.5373;-4.0778,3.5333,.6024;1.3014,1.5701,1.572;.6419,1.7017,-.046;2.1613,2.5372,.3512;5.3965,.9567,-1.2468;4.0754,2.07,-1.5709;5.5283,3.4914,2.1256; 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 Prallethrin_RR CONF47 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1074 A 1074 1540 1206 81 81 1733.7206357496 46 46 46 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 -0.0456351144 0.000000 2.265009 0.000000 4.630652 6.306793 0.000000 3.658932 3.147983 8.212085 0.000000 3.707204 2.989339 8.311841 1.508669 0.000000 2.331001 2.402510 6.927572 1.533113 1.537088 0.000000 4.208683 3.100985 8.567234 1.517624 2.593241 2.642472 0.000000 4.603978 4.581866 8.926513 1.518652 2.620860 2.584901 2.532700 0.000000 4.691824 4.316769 9.129956 2.636585 1.477764 2.607453 3.892428 3.094377 0.000000 1.360927 1.211389 5.896494 2.637888 2.587479 1.477562 3.084388 3.880173 3.797879 0.000000 5.717692 5.106996 10.040888 3.832903 2.523139 3.805117 4.890703 4.326925 1.341217 4.789552 0.000000 1.451505 2.718090 3.593447 4.933246 4.948621 3.693133 5.198816 5.967146 5.988565 2.409459 6.899872 0.000000 6.867546 6.527617 10.992674 5.066813 3.891954 5.020148 6.233957 5.228190 2.479402 6.094776 1.508380 8.082151 0.000000 6.182888 5.078842 10.448550 4.476238 3.093358 4.472758 5.168182 5.292000 2.526952 5.113117 1.507152 7.164364 2.532460 0.000000 2.438665 4.099533 2.445459 5.871349 6.125628 4.705454 6.135062 6.654554 7.116241 3.638520 8.132195 1.528518 9.229987 8.546322 0.000000 2.444300 3.461661 3.481518 5.872653 5.521033 4.475594 6.291563 6.958521 6.339899 3.273748 7.035418 1.517556 8.108701 7.190170 2.422510 0.000000 3.432259 4.747219 2.404658 7.033919 6.759646 5.616082 7.476224 8.001612 7.508814 4.482936 8.220589 2.366720 9.198653 8.443656 2.428726 1.345928 0.000000 3.504313 5.123975 1.212928 7.132896 7.164570 5.822180 7.494673 7.944502 8.014334 4.734772 8.904644 2.414990 9.908181 9.266397 1.526504 2.321505 1.480066 0.000000 3.042412 3.305594 4.893744 5.796569 5.092463 4.427386 6.265848 7.011932 5.773692 3.344306 6.219544 2.608520 7.279986 6.165453 3.840198 1.489515 2.552663 3.779829 0.000000 4.828522 6.022077 2.982761 8.347801 7.908682 6.881786 8.856880 9.316754 8.505839 5.811774 9.067648 3.847422 9.923728 9.225462 3.865625 2.578764 1.509859 2.597207 3.220119 0.000000 5.619552 6.325261 4.049635 8.979478 8.436136 7.571246 9.343960 10.101023 9.085419 6.382221 9.511762 4.523310 10.428338 9.440162 4.793638 3.180779 2.489043 3.652292 3.391720 1.461696 0.000000 6.441744 6.795366 5.076113 9.627465 9.017858 8.282644 9.881383 10.844495 9.694982 7.039197 10.015843 5.314981 10.966048 9.770515 5.721865 4.015332 3.548703 4.684076 3.947344 2.663655 1.201980 0.000000 3.936531 2.595863 8.462371 2.173730 1.083665 2.182860 2.669129 3.505968 2.183662 2.656542 2.763927 4.955077 4.261993 2.759239 6.284152 5.435182 6.747479 7.273383 4.828767 7.857090 8.201227 8.652440 0.000000 2.418877 3.282871 6.701966 2.225467 2.246031 1.083008 3.522416 2.689338 2.785268 2.159194 4.029377 3.867089 4.994715 4.963385 4.645409 4.564750 5.545123 5.675679 4.655438 6.757009 7.619019 8.446044 3.086565 0.000000 4.022656 2.400068 8.287579 2.177202 2.735431 2.817778 1.089042 3.486974 4.157038 2.789894 5.001271 4.798473 6.451017 4.998614 5.890368 5.799378 7.035158 7.173517 5.666901 8.376730 8.715787 9.153023 2.399281 3.849267 0.000000 4.242336 3.476823 8.278879 2.161101 3.476009 3.099866 1.095021 2.789154 4.761055 3.369194 5.861482 5.135758 7.157451 6.228460 5.837193 6.408867 7.484255 7.289731 6.626975 8.934280 9.491254 10.078105 3.656796 3.823569 1.768769 0.000000 5.277934 4.047538 9.661649 2.145694 3.072398 3.520015 1.094602 2.769245 4.143972 4.112721 4.987809 6.279531 6.262918 5.193074 7.228274 7.331096 8.540599 8.587789 7.205447 9.900209 10.347156 10.841000 3.093350 4.348965 1.773135 1.768869 0.000000 4.680070 4.878837 8.703917 2.154785 3.502607 3.075375 2.750067 1.094079 4.131889 4.147515 5.397140 5.961676 6.293239 6.332870 6.431654 7.115784 8.062727 7.804920 7.383758 9.444980 10.292089 11.078242 4.315993 3.099131 3.761621 2.556509 3.069636 0.000000 4.669695 5.015149 8.859307 2.188175 2.813849 2.714875 3.492810 1.090875 2.837688 4.137254 4.077790 6.103551 4.743773 5.276567 6.735976 6.953841 7.926658 7.910475 6.992310 9.158226 10.032155 10.839566 3.854810 2.415027 4.340503 3.777803 3.791799 1.764811 0.000000 5.606548 5.293013 9.995066 2.155840 3.072238 3.469627 2.815587 1.094503 3.343064 4.751170 4.372459 6.946586 5.181870 5.272386 7.694745 7.916150 9.008717 8.995755 7.860003 10.311674 11.037833 11.730825 3.832027 3.681276 3.807656 3.187077 2.606707 1.770063 1.766400 0.000000 4.858810 4.935794 9.144570 2.885369 2.181969 2.831177 4.319802 2.838929 1.086881 4.190727 2.077604 6.246069 2.632986 3.485691 7.196542 6.648628 7.710431 8.097883 6.250624 8.711236 9.441464 10.154334 3.113951 2.613729 4.780641 5.027500 4.593008 3.823200 2.224731 3.158865 0.000000 2.068285 2.304236 4.234569 4.934497 5.016350 3.915045 4.887076 6.111955 6.223104 2.475503 7.093135 1.092094 8.393607 7.178075 2.198668 2.150249 3.059728 3.123941 2.920890 4.463759 4.849045 5.439489 4.832644 4.352649 4.319830 4.807769 5.934900 6.095672 6.427107 7.007596 6.619625 0.000000 2.436950 4.455292 2.831518 5.625825 5.988171 4.483880 6.062611 6.182974 6.868067 3.722567 7.968825 2.167885 8.969741 8.568513 1.092353 3.084287 3.093200 2.147748 4.413296 4.448626 5.562094 6.576810 6.332478 4.208023 6.010199 5.714629 7.140941 5.890749 6.158095 7.258043 6.788106 2.979002 0.000000 3.151641 4.444648 2.760450 6.240690 6.676199 5.267268 6.265151 7.016127 7.792429 4.156141 8.847250 2.210898 10.017573 9.206477 1.090981 3.258626 3.233782 2.166717 4.633799 4.601680 5.371477 6.189833 6.779817 5.323468 6.000569 5.817115 7.335703 6.667997 7.231447 8.019315 7.904035 2.406100 1.766066 0.000000 7.148830 6.873222 11.020025 5.840212 4.536867 5.559509 7.011501 6.129478 3.205558 6.472347 2.156702 8.259891 1.096577 2.796724 9.430788 8.082746 9.115856 9.952214 7.138351 9.685633 10.130311 10.627386 4.793081 5.494362 7.112946 7.941938 7.127380 7.175295 5.604695 6.184008 3.403292 8.617978 9.221111 10.283488 0.000000 6.844673 6.820607 10.876478 5.059179 4.087903 5.000054 6.367903 4.942301 2.611481 6.209273 2.170432 8.139543 1.092032 3.484032 9.150968 8.236668 9.250422 9.847441 7.566922 10.003526 10.649221 11.288760 4.696175 4.763414 6.732761 7.186838 6.437714 5.949590 4.272476 4.940866 2.294631 8.553288 8.766340 9.956034 1.772556 0.000000 7.785504 7.253360 12.016617 5.620431 4.537348 5.811151 6.651880 5.701343 3.205331 6.912692 2.156942 9.005993 1.096525 2.796515 10.183503 9.081943 10.210551 10.915441 8.217928 10.953788 11.407495 11.895979 4.816795 5.874853 6.894623 7.611528 6.503801 6.781059 5.311260 5.447721 3.404663 9.242252 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8.603110 8.563866 4.221718 3.774923 2.752646 1.757740 0.000000 7.261234 7.356380 6.035807 10.289176 9.634613 9.004161 10.454415 11.571363 10.327449 7.734931 10.563090 6.130019 11.532478 10.180344 6.617297 4.885821 4.546038 5.652252 4.652459 3.726195 2.264512 1.062552 9.171551 9.250837 9.653967 10.687694 11.371624 11.836140 11.615519 12.413930 10.862792 6.115904 7.521104 7.006426 11.163981 11.933490 12.416539 11.134647 9.603439 9.726189 4.675965 5.638737 3.923762 4.220755 4.218490 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.502,-1.0975,-.2764;-.4753,-.5722,1.6983;4.9951,-1.6568,-1.2468;-3.0743,-1.6376,.277;-3.0409,-.13,.2291;-1.823,-.9315,-.2579;-3.0453,-2.3066,1.6389;-3.8855,-2.4105,-.7481;-3.8149,.683,-.732;-.5708,-.8431,.5214;-4.3724,1.8823,-.5085;1.8224,-1.0402,.3237;-5.1362,2.5944,-1.5969;-4.3104,2.6331,.7968;2.7478,-2.0439,-.3637;2.4603,.3175,.0941;3.6739,.1985,-.4757;3.9696,-1.2223,-.7665;1.7544,1.5606,.5124;4.6696,1.2781,-.8259;5.1012,2.0758,.3204;5.4483,2.7296,1.2674;-2.8615,.3196,1.1986;-1.6736,-.9952,-1.3287;-2.4639,-1.7394,2.3644;-2.6139,-3.3104,1.5654;-4.0681,-2.4092,2.0151;-3.5143,-3.4369,-.8239;-3.8448,-1.9678,-1.7443;-4.9357,-2.4532,-.4426;-3.9347,.255,-1.7238;1.714,-1.2235,1.3948;2.2759,-2.446,-1.2631;3.0405,-2.8844,.2673;-4.6888,3.5726,-1.8101;-5.1604,2.0212,-2.5261;-6.1703,2.7853,-1.286;-5.322,2.8191,1.1762;-3.7514,2.1145,1.5749;-3.8483,3.616,.6481;1.4819,1.5021,1.5703;.8151,1.6597,-.0423;2.3594,2.4515,.3482;5.5392,.7914,-1.28;4.2468,1.9418,-1.5896;5.7634,3.3047,2.1034; 0.4449231 0.1246995 0.1083408 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= 1074 RedAO= T EigKep= 1.09D-06 NBF= 1074 NBsUse= 1072 1.00D-06 EigRej= 9.55D-07 NBFU= 1072 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= 1191 1191 1191 1191 1191 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.375413642847 -964.432948336402 -0.057534693555 -964.432962745034 -0.000014408632 -964.433165575717 -0.000202830683 -964.433210446817 -0.000044871100 -964.433216179864 -0.000005733047 -964.433216515273 -0.000000335409 -964.433216562389 -0.000000047116 -964.433216563753 -0.000000001364 -964.433216564371 -0.000000000618 -964.433216564478 -0.000000000107 -964.433216564291 0.000000000187 -964.433216564 12 9.598869732704e+02 -5.711898759903e+03 2.053903569433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 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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2.65291 2.67861 2.68382 2.68899 2.70086 2.71038 2.73381 2.75432 2.76591 2.77468 2.78511 2.79426 2.79893 2.80356 2.80730 2.81883 2.82089 2.82709 2.82923 2.83857 2.84293 2.84863 2.86691 2.87644 2.88548 2.89186 2.89781 2.90083 2.90823 2.91124 2.92366 2.92956 2.93624 2.94710 2.95260 2.95702 2.96091 2.96631 2.97126 2.97689 2.98364 2.98886 2.99261 3.00275 3.00313 3.01154 3.01642 3.02064 3.02493 3.03710 3.04256 3.04572 3.05067 3.05864 3.06491 3.06917 3.07481 3.07715 3.09083 3.09197 3.09544 3.10535 3.11233 3.12407 3.12921 3.13735 3.14782 3.15518 3.16279 3.17021 3.17342 3.17890 3.18795 3.19694 3.20069 3.20490 3.20917 3.22258 3.22860 3.23111 3.23543 3.24655 3.24857 3.25455 3.25695 3.25864 3.26374 3.27160 3.27270 3.28378 3.28882 3.29904 3.30273 3.31084 3.32364 3.32808 3.33224 3.34028 3.34104 3.34703 3.35304 3.36196 3.36587 3.37176 3.38081 3.39785 3.39845 3.40391 3.41059 3.42435 3.43166 3.43392 3.45183 3.45959 3.46707 3.48539 3.49926 3.50526 3.52727 3.53539 3.53737 3.55263 3.56640 3.57725 3.58399 3.58884 3.59814 3.60795 3.61409 3.63067 3.63987 3.64815 3.65503 3.65925 3.67202 3.67836 3.68551 3.69456 3.69974 3.70462 3.71533 3.72451 3.74390 3.75124 3.75526 3.76278 3.77066 3.79265 3.79995 3.80491 3.81798 3.82723 3.83270 3.84868 3.85395 3.86145 3.88426 3.89331 3.89879 3.91546 3.91973 3.92834 3.93452 3.94212 3.94617 3.95268 3.97013 3.97516 3.98179 3.99123 3.99619 4.00629 4.01974 4.02804 4.04701 4.05542 4.07146 4.07328 4.08493 4.11494 4.13017 4.13798 4.14682 4.16667 4.17617 4.17944 4.20826 4.22626 4.23685 4.24189 4.25191 4.25835 4.28458 4.30077 4.31768 4.32650 4.33263 4.33658 4.34551 4.34781 4.35508 4.35785 4.36026 4.36537 4.36915 4.37371 4.38411 4.38663 4.39317 4.39728 4.40358 4.41265 4.41957 4.42686 4.43435 4.43864 4.44478 4.45051 4.46914 4.48320 4.49118 4.49250 4.50430 4.51198 4.51248 4.51896 4.52250 4.53446 4.55002 4.55198 4.55533 4.56053 4.56880 4.57269 4.57793 4.58766 4.60941 4.61837 4.62598 4.63452 4.64606 4.65149 4.66449 4.66796 4.67054 4.68102 4.69248 4.69727 4.71867 4.74122 4.74594 4.76036 4.77335 4.77474 4.78624 4.79759 4.80002 4.83837 4.85925 4.87496 4.87988 4.90411 4.91589 4.93759 4.97022 4.98379 5.01299 5.07732 5.08693 5.10647 5.11210 5.12595 5.13050 5.17570 5.22740 5.29188 5.30282 5.33754 5.34419 5.36423 5.41357 5.42040 5.44333 5.46482 5.49741 5.52334 5.52625 5.54544 5.55416 5.56854 5.60589 5.61609 5.62477 5.64789 5.65964 5.67834 5.69128 5.72362 5.73935 5.74669 5.75182 5.75481 5.76388 5.77037 5.77503 5.78624 5.80136 5.80869 5.81178 5.81805 5.82962 5.83474 5.85438 5.85796 5.87453 5.90346 5.91837 5.93787 6.00017 6.01841 6.02286 6.11810 6.13793 6.18315 6.33524 6.36507 6.40392 6.44777 6.59955 6.64172 6.68585 6.95756 7.01432 7.03364 7.06526 7.09573 7.12839 7.13444 7.14239 7.16390 7.18266 7.20827 7.21770 7.22454 7.24790 7.26284 7.27705 7.29009 7.29416 7.30312 7.32767 7.35107 7.35535 7.36327 7.36708 7.36932 7.39001 7.39560 7.41299 7.42450 7.43192 7.43923 7.44784 7.45073 7.46083 7.48834 7.49000 7.53667 7.55563 7.56421 7.57782 7.61262 7.62394 7.63698 7.64045 7.67358 7.68956 7.70243 7.70848 7.71982 7.73561 7.74582 7.78080 7.78642 7.79216 7.81967 7.83133 7.84196 7.85987 7.91701 7.93554 7.96279 7.98450 8.01402 8.01552 8.03980 8.04975 8.05116 8.05910 8.07834 8.09119 8.09889 8.10301 8.10679 8.12072 8.14275 8.15411 8.17730 8.22102 8.25988 8.27135 8.31300 8.36772 8.40788 8.43137 8.45436 8.48445 8.52303 8.59862 8.61790 8.61902 8.64077 8.69335 8.73600 8.75270 8.89688 9.02508 9.28927 14.40782 14.44189 14.45000 14.46692 14.47075 14.49163 14.61644 14.68851 14.70518 14.81144 14.83600 14.97701 15.05133 15.09851 15.21610 23.99608 24.21802 24.24929 24.32516 24.43257 24.43645 24.44008 24.50641 24.51810 24.58285 24.61396 24.65972 24.71620 24.75802 25.11725 25.16405 25.68762 25.72891 27.03942 50.24978 50.44717 50.51843 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.489956 -0.694389 -0.791218 0.193359 0.433005 -0.108063 -0.536032 -0.461310 -0.524099 0.246899 0.351820 0.504766 -0.533280 -0.540296 -0.056803 0.567873 0.003443 -0.210745 -0.687112 -0.431039 0.124659 -0.179518 0.131382 0.118795 0.173274 0.141486 0.138265 0.142567 0.146855 0.145194 0.125111 0.169977 0.179924 0.158666 0.156167 0.127039 0.157564 0.154104 0.155153 0.156637 0.172670 0.199695 0.163947 0.187169 0.188062 0.228332 -0.00000 -4.3176 1.3675 -0.1417 4.5312 -149.4277 -128.8307 -134.5358 7.9107 8.6748 -1.0521 -11.8296 8.7674 3.0623 7.9107 8.6748 -1.0521 -177.9357 -11.3442 -3.8685 -20.5146 58.5211 44.8763 5.6316 9.6199 16.7805 -8.8615 -11397.7546 -2606.5957 -890.4868 212.9842 221.1128 -29.3260 23.7423 25.3837 27.6804 -2199.7733 -1849.1005 -562.6337 -19.4103 85.0023 67.1222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4332166 RMSD=3.195e-09 Dipole=-1.7122871,0.4911963,-0.0701638 Quadrupole=-9.1945724,6.8218917,2.3726807,5.4901284,6.3614819,-0.5890979 PG=C01 [X(C19H24O3)] 0 0.4057010466 -1.0640909967 -0.2685012696 0 -0.5994127393 -0.5562247399 1.6967168425 0 4.9191355638 -1.5051880066 -1.2051334728 0 -3.1583539554 -1.6988771812 0.2628541568 0 -3.1656759702 -0.1912355308 0.207682488 0 -1.9230393308 -0.9614643095 -0.2669140831 0 -3.1206585272 -2.3603146975 1.6282336404 0 -3.940955062 -2.4985646031 -0.7639557557 0 -3.9547766196 0.5957808324 -0.7627365623 0 -0.679223721 -0.8351994617 0.5205934072 0 -4.5462675096 1.7804219785 -0.5491303049 0 1.7198182533 -0.9678900897 0.3403574118 0 -5.3215655469 2.4662487902 -1.646292033 0 -4.5139825813 2.5389151419 0.7528499098 0 2.6770444188 -1.9492927868 -0.3356114674 0 2.3221069691 0.4055806016 0.108400559 0 3.5424393913 0.3170192535 -0.4523739854 0 3.878795062 -1.096520227 -0.7340964339 0 1.5796329178 1.6309562837 0.5156376837 0 4.5107789176 1.4217313201 -0.8010906404 0 4.9124737168 2.2363681369 0.3441438154 0 5.2349102701 2.9039031901 1.2902870176 0 -3.0053734854 0.2677279492 1.1761790803 0 -1.7644108931 -1.0262750726 -1.3362801917 0 -2.560033935 -1.7740567155 2.3548796519 0 -2.6615489405 -3.3522844529 1.56277193 0 -4.142878897 -2.489021246 1.9979009472 0 -3.5413894002 -3.5147925343 -0.832058356 0 -3.9052483034 -2.0596800958 -1.7620109003 0 -4.9916475354 -2.5684900142 -0.4654701569 0 -4.0558347686 0.1599316507 -1.753258539 0 1.6089521366 -1.1489659917 1.4116136065 0 2.2225844032 -2.3684037692 -1.2361933062 0 2.9881364582 -2.7783977254 0.3016053677 0 -4.8994516286 3.4552384298 -1.8612328336 0 -5.3235623656 1.8881244556 -2.5727378899 0 -6.3626142981 2.6302759464 -1.3435060795 0 -5.532882396 2.6990745108 1.1243450108 0 -3.9464857854 2.0394564343 1.5373335905 0 -4.0777753844 3.5333377476 0.6024308024 0 1.301419972 1.5700792243 1.5719741367 0 0.6419396452 1.7017248029 -0.045964545 0 2.1612631458 2.5372374471 0.3512262337 0 5.3965278681 0.9567464102 -1.2467594689 0 4.0754406486 2.0699836739 -1.5709236616 0 5.5283121631 3.4914126989 2.1256097104