Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Kinoprene CONF81 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 76 76 608 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H28O2)] C1[X(C18H28O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9169,-2.4461,1.6063;3.6243,-2.5448,-.6082;-3.7396,-.1207,.0193;-2.8836,1.1322,.2066;-3.3618,2.3493,-.5769;-2.4059,3.5299,-.4518;-2.8643,4.8094,-1.1539;-3.0629,-1.3517,.6428;-5.1416,.0481,.5946;-1.9006,5.953,-.8534;-3.01,4.6196,-2.6604;-1.7567,-1.6856,.0061;-.5901,-1.7605,.6512;.7022,-2.0628,.0411;.737,-2.2804,-1.4392;1.7681,-2.1187,.8641;3.1621,-2.388,.491;5.3059,-2.669,1.4267;6.0166,-1.4572,1.041;6.6249,-.4664,.7483;-3.835,-.3068,-1.0587;-2.8346,1.3751,1.275;-1.8545,.911,-.0934;-3.474,2.0675,-1.6285;-4.3555,2.6586,-.2377;-1.4214,3.2431,-.8406;-2.2536,3.7475,.6111;-3.847,5.0804,-.7491;-3.737,-2.209,.5337;-2.9318,-1.196,1.7184;-5.6801,.8699,.1231;-5.7398,-.8535,.4541;-5.101,.2529,1.6669;-2.2316,6.8858,-1.3123;-.9021,5.734,-1.2386;-1.8076,6.1274,.2198;-3.7642,3.8742,-2.9132;-3.3013,5.551,-3.1482;-2.065,4.2978,-3.1053;-1.7913,-1.8644,-1.0653;-.5804,-1.5756,1.7218;.0785,-3.1074,-1.7112;1.7311,-2.4968,-1.8091;.3637,-1.3941,-1.9555;1.6045,-1.9504,1.9221;5.4894,-3.4562,.6918;5.6713,-3.017,2.3933;7.1537,.4149,.4763; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488811/Gau-2713979.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488811/" 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 Kinoprene CONF81 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 20 17 18 17 4 8 9 21 5 22 23 6 24 25 7 26 27 10 11 28 12 29 30 31 32 33 34 35 36 37 38 39 13 40 14 41 15 16 42 43 44 17 45 19 46 47 20 48 1.348 1.4182 1.2027 1.529 1.5368 1.5248 1.098 1.5244 1.0968 1.0945 1.5242 1.0945 1.0946 1.5298 1.0967 1.0955 1.5253 1.5254 1.0969 1.491 1.0961 1.0947 1.0897 1.0911 1.0925 1.091 1.0925 1.0912 1.0901 1.091 1.0929 1.3352 1.0867 1.4607 1.0864 1.4966 1.3478 1.0916 1.0825 1.0916 1.468 1.0837 1.4568 1.0925 1.0904 1.1989 1.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 4 8 8 9 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 10 10 11 3 3 3 12 12 29 3 3 3 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 13 12 12 14 13 13 15 14 14 14 42 42 43 14 14 17 1 1 2 1 1 1 19 19 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 15 16 16 42 43 44 43 44 44 17 45 45 2 16 16 19 46 47 46 47 47 116.7674 111.1084 112.1974 107.9262 109.9064 107.5083 108.0121 114.5612 109.0147 109.097 109.7443 108.3883 105.6567 112.3023 108.6894 110.5568 110.0372 108.9644 106.1049 114.9813 109.3496 108.7049 108.9603 108.7114 105.7299 110.3306 112.1979 107.8025 110.3793 107.9437 108.032 113.0686 108.3814 109.7219 108.7274 110.2757 106.4247 112.0016 111.3482 110.9116 107.2483 107.5579 107.5541 111.5016 110.9566 111.5555 107.48 107.634 107.5097 112.348 111.1548 110.8562 107.179 107.6081 107.4662 124.8643 115.4664 119.6655 125.6447 118.319 116.0343 117.6325 116.9478 125.4195 110.0376 112.8545 109.9845 108.5083 106.9151 108.3457 127.1134 118.0563 114.8303 122.372 109.2284 128.3994 112.3732 111.2866 105.4294 109.8325 109.6781 108.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 18 19 19 20 19 20 20 48 20 48 3 4 3 4 -1 -1 -2 -2 181.3519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3356 178.9755 180.6343 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 18 18 17 17 17 8 8 8 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 3 3 29 29 30 30 8 8 40 40 12 12 41 41 13 13 13 16 16 16 13 13 15 15 14 14 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 2 16 19 46 47 5 22 23 5 22 23 5 22 23 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 13 40 13 40 14 41 14 41 15 16 15 16 42 43 44 42 43 44 17 45 17 45 1 2 1 2 1.5976 -178.5476 79.3049 -44.3458 -161.2645 170.3278 -66.2804 48.6416 -66.188 57.2037 172.1258 52.6941 176.0858 -68.9921 -62.5414 176.8444 61.0179 172.6736 52.0594 -63.7671 55.346 -65.2682 178.9053 59.9512 -179.9633 -60.2274 -175.8935 -55.808 63.9279 -58.8804 61.2051 -179.0589 -174.919 -52.9338 63.1453 62.0815 -175.9333 -59.8542 -52.8462 69.1391 -174.7819 -176.8798 60.1967 -54.7802 61.9049 -61.0186 -175.9955 -54.0422 -176.9657 68.0574 174.7061 -61.77 57.0573 -62.1623 61.3616 -179.8111 52.61 176.1339 -65.0388 -177.6975 62.5281 -57.3199 57.7298 -62.0445 178.1075 -60.1357 -179.9101 60.2419 62.0092 -177.8912 -58.4304 -174.4941 -54.3945 65.0663 -56.6829 63.4167 -177.1225 122.15 -57.1412 -117.4329 63.2759 -1.1038 179.605 -178.8574 0.6046 0.4062 179.8682 1.3817 -178.7838 -178.0912 1.7433 -58.7506 179.8902 58.7772 121.4305 0.0712 -121.0417 -179.2705 0.7583 0.5495 -179.4217 -176.0047 3.8387 3.9673 -176.1893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 628 A 608 A 944 628 1433.7518440295 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.66D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 5.41D-07 NBFU= 607 Berny optimization. local minimum Step number 15 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00275 0.00327 0.00382 0.00419 0.00428 0.00433 0.00439 0.00460 0.00538 0.00946 0.01257 0.01307 0.01514 0.01748 0.02013 0.02132 0.02375 0.02764 0.02957 0.03172 0.03390 0.03425 0.03542 0.03611 0.03640 0.03811 0.04108 0.04770 0.04798 0.04855 0.04874 0.04945 0.04965 0.05144 0.05456 0.05461 0.05489 0.05499 0.05593 0.05603 0.05617 0.06971 0.07084 0.07485 0.07543 0.08160 0.08370 0.08778 0.08802 0.09577 0.10246 0.10951 0.12199 0.12497 0.12541 0.12972 0.14599 0.15268 0.15978 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16018 0.16030 0.16060 0.16076 0.16130 0.16146 0.16922 0.17070 0.17397 0.18085 0.21107 0.21882 0.21926 0.22051 0.22359 0.22797 0.23119 0.23460 0.23929 0.25301 0.26007 0.26621 0.29235 0.29484 0.29742 0.29829 0.29941 0.30077 0.30654 0.31091 0.32679 0.33650 0.33926 0.33979 0.34042 0.34066 0.34109 0.34153 0.34196 0.34284 0.34310 0.34357 0.34471 0.34497 0.34529 0.34582 0.34596 0.34610 0.34662 0.34685 0.34692 0.34697 0.34774 0.34855 0.34876 0.35185 0.35230 0.35504 0.35622 0.36545 0.37310 0.38209 0.39000 0.42227 0.46655 0.52669 0.59497 0.62965 0.94732 1.07953 -2.04036513e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D105 2.59100 2.72630 2.28921 2.90715 2.92768 2.89943 2.07755 2.89675 2.07672 2.07066 2.89707 2.07125 2.07121 2.90837 2.07632 2.07391 2.90037 2.90119 2.07688 2.83033 2.07501 2.07178 2.06362 2.06731 2.07058 2.06748 2.07064 2.06766 2.06470 2.06736 2.07123 2.53481 2.05565 2.76687 2.05664 2.84522 2.56246 2.06853 2.05034 2.06855 2.77577 2.04847 2.75716 2.06458 2.06176 2.26979 2.00836 2.03058 1.93568 1.96009 1.88348 1.91818 1.87649 1.88703 2.00698 1.89664 1.89944 1.91055 1.89489 1.84882 1.96181 1.89853 1.92457 1.92040 1.89946 1.85616 2.01106 1.90834 1.89442 1.89926 1.89417 1.84983 1.92724 1.96032 1.87826 1.92722 1.88336 1.88466 1.98257 1.88741 1.90658 1.89546 1.92510 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-0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00008 -0.00008 -0.00009 -0.00008 0.00001 0.00002 0.00000 0.00001 0.00005 0.00007 0.00004 0.00006 -0.00018 -0.00015 -0.00017 -0.00021 -0.00018 -0.00019 0.00000 -0.00002 0.00002 0.00001 -0.00007 -0.00008 -0.00006 -0.00006 2.59103 2.72634 2.28918 2.90715 2.92769 2.89942 2.07755 2.89675 2.07673 2.07066 2.89707 2.07126 2.07122 2.90837 2.07632 2.07392 2.90037 2.90119 2.07689 2.83033 2.07502 2.07179 2.06362 2.06732 2.07059 2.06749 2.07065 2.06767 2.06471 2.06736 2.07123 2.53481 2.05565 2.76687 2.05665 2.84522 2.56247 2.06853 2.05035 2.06855 2.77579 2.04847 2.75715 2.06458 2.06177 2.26979 2.00836 2.03057 1.93570 1.96008 1.88348 1.91817 1.87648 1.88703 2.00698 1.89663 1.89945 1.91055 1.89489 1.84881 1.96181 1.89853 1.92458 1.92040 1.89946 1.85615 2.01107 1.90834 1.89442 1.89926 1.89418 1.84982 1.92724 1.96032 1.87826 1.92722 1.88336 1.88465 1.98257 1.88740 1.90659 1.89546 1.92510 1.86249 1.95144 1.94002 1.92979 1.87767 1.88080 1.88131 1.94291 1.93107 1.94442 1.87915 1.88362 1.87998 1.95738 1.93633 1.92862 1.87707 1.88223 1.87926 2.18130 2.01368 2.08807 2.19907 2.06274 2.02136 2.06402 2.04736 2.17179 1.91780 1.95592 1.91703 1.90181 1.86764 1.90141 2.21825 2.07488 1.99004 2.13171 1.90166 2.24980 1.95928 1.91578 1.82962 1.92194 1.92637 1.90853 3.15582 3.13507 3.13160 3.15199 0.04012 -3.10795 1.48054 -0.66308 -2.71116 3.00274 -1.13254 0.87313 -1.12656 1.02134 3.02702 0.95161 3.09951 -1.17800 -1.12903 3.04890 1.02822 2.97638 0.87112 -1.14956 0.92637 -1.17889 3.08361 1.04927 -3.13521 -1.04641 -3.07026 -0.97155 1.11725 -1.02682 1.07189 -3.12250 -3.05536 -0.92422 1.10499 1.08737 -3.06467 -1.03546 -0.92329 1.20786 -3.04613 -3.05675 1.08132 -0.92909 1.10774 -1.03738 -3.04779 -0.91966 -3.06478 1.20800 3.02852 -1.09511 0.97691 -1.10472 1.05484 3.12686 0.90073 3.06029 -1.15088 -3.10282 1.09154 -0.99934 1.00180 -1.08703 3.10529 -1.05436 3.14000 1.04913 1.07065 -3.11310 -1.03002 -3.05297 -0.95353 1.12954 -0.99761 1.10183 -3.09828 2.07561 -1.04843 -2.10686 1.05228 -0.07151 3.08763 -3.12783 0.00931 -0.00448 3.13266 0.00380 3.14063 -3.13343 0.00340 -1.03129 3.13482 1.01878 2.11543 -0.00165 -2.11768 -3.13597 0.00067 0.00054 3.13718 -3.14121 -0.00666 0.00513 3.13968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000873 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.886686e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 20 17 18 17 4 8 9 21 5 22 23 6 24 25 7 26 27 10 11 28 12 29 30 31 32 33 34 35 36 37 38 39 13 40 14 41 15 16 42 43 44 17 45 19 46 47 20 48 1.3711 1.4427 1.2114 1.5384 1.5493 1.5343 1.0994 1.5329 1.099 1.0957 1.5331 1.0961 1.096 1.539 1.0987 1.0975 1.5348 1.5352 1.099 1.4977 1.098 1.0963 1.092 1.094 1.0957 1.0941 1.0957 1.0942 1.0926 1.094 1.096 1.3414 1.0878 1.4642 1.0883 1.5056 1.356 1.0946 1.085 1.0946 1.4689 1.084 1.459 1.0925 1.091 1.2011 1.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 4 8 8 9 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 10 10 11 3 3 3 12 12 29 3 3 3 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 13 12 12 14 13 13 15 14 14 14 42 42 43 14 14 17 1 1 2 1 1 1 19 19 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 15 16 16 42 43 44 43 44 44 17 45 45 2 16 16 19 46 47 46 47 47 116.3438 110.9061 112.3048 107.9152 109.9035 107.5149 108.119 114.9916 108.6692 108.8301 109.4665 108.5694 105.9298 112.4034 108.778 110.2697 110.0308 108.8311 106.3501 115.2253 109.3397 108.5424 108.8194 108.5282 105.9873 110.4227 112.3181 107.6164 110.4218 107.9085 107.9829 113.5927 108.1408 109.2392 108.6016 110.2999 106.7133 111.8088 111.1543 110.5684 107.5833 107.7622 107.7915 111.3205 110.6417 111.407 107.6678 107.9239 107.7156 112.1492 110.9434 110.5016 107.5487 107.8445 107.6738 124.979 115.3759 119.6376 125.997 118.1869 115.8156 118.2596 117.3049 124.4349 109.8816 112.0658 109.8364 108.9673 107.0082 108.943 127.097 118.8823 114.0201 122.1372 108.9579 128.9037 112.2581 109.7669 104.83 110.1178 110.3721 109.3513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 18 19 20 19 20 48 20 3 4 3 -1 -1 -2 180.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6252 179.4277 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 18 18 17 17 17 8 8 8 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 3 3 29 29 30 30 8 8 40 40 12 12 41 41 13 13 13 16 16 16 13 13 15 15 14 14 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 2 16 19 46 47 5 22 23 5 22 23 5 22 23 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 13 40 13 40 14 41 14 41 15 16 15 16 42 43 44 42 43 44 17 45 17 45 1 2 1 2.2966 -178.0741 84.8331 -37.9865 -155.3342 172.0453 -64.8891 50.0281 -64.5464 58.5192 173.4363 54.5245 177.5902 -67.4927 -64.6848 174.6927 58.9155 170.5376 49.9151 -65.8621 53.0801 -67.5424 176.6804 60.121 -179.6319 -59.9526 -175.9113 -55.6642 64.0152 -58.8305 61.4167 -178.904 -175.0585 -52.9532 63.3121 62.3026 -175.592 -59.3268 -52.9005 69.2048 -174.5299 -175.1386 61.9554 -53.2332 63.4692 -59.4368 -174.6254 -52.6928 -175.5987 69.2126 173.5233 -62.7433 55.9748 -63.2941 60.4393 179.1574 51.6103 175.3436 -65.9383 -177.7755 62.5435 -57.2545 57.4024 -62.2786 177.9234 -60.4071 179.9119 60.1139 61.349 -178.362 -59.0107 -174.9172 -54.6282 64.7232 -57.1534 63.1356 -177.513 118.9281 -60.0669 -120.7092 60.2958 -4.092 176.913 -179.2123 0.5319 -0.257 179.4872 0.2147 179.941 -179.5348 0.1914 -59.0779 179.6209 58.3817 121.2171 -0.0842 -121.3233 -179.678 0.0392 0.0297 179.7468 -179.9739 -0.3773 0.2973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437299246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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0.3608529 0.1056726 0.0871663 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= 611 611 611 611 611 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 608 RedAO= T EigKep= 1.79D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 5.70D-07 NBFU= 607 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= 610 609 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 7.86913777e-01 -4.75715149e-01 -3.68344207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002714980 -0.000578142 0.014752722 0.006049371 -0.002687772 -0.014820594 -0.001247484 -0.000322181 -0.001203161 0.002274535 0.000557075 0.000486108 -0.001788307 0.000108553 -0.000920557 0.001356120 -0.000310898 0.001540178 -0.000729491 0.000880639 0.000749056 0.000092860 -0.002787221 0.001525622 -0.004249725 0.000681586 0.000363192 0.001567686 0.003365904 0.001141316 -0.001513651 -0.000332438 -0.004096090 -0.002350846 -0.001515559 -0.002192740 0.002356195 -0.000098190 0.001657746 -0.004706067 0.000695850 -0.000539230 0.002091816 -0.001010838 -0.004193200 0.003193704 0.000309898 0.003615550 -0.013852407 0.002209038 0.000842421 0.013208624 -0.001896240 0.000250150 0.000688754 -0.001389277 0.000271511 0.002245431 0.004128436 -0.001112822 0.000204706 -0.000217028 -0.001145181 -0.000247901 0.000195988 0.001486514 0.000791955 -0.000371114 -0.000343342 0.000059193 -0.000429131 -0.000969662 -0.000867580 0.000322687 0.000558340 0.001261080 -0.000248575 -0.000914228 0.000030175 0.000274303 0.001402615 -0.001401086 0.000218738 0.000653622 -0.001132546 -0.001147289 -0.000306217 0.000109491 0.000609662 0.001169929 -0.000699614 0.001364360 -0.000756222 -0.000898167 -0.001896486 -0.000324909 0.000571427 0.000429124 0.002114656 -0.000751713 0.001765529 -0.001051794 0.001885648 -0.000822252 -0.000954408 0.000115822 0.000143092 0.002170950 -0.001195992 -0.001218745 -0.000237476 -0.000438685 0.001991329 -0.000689479 0.002083857 -0.000586101 -0.000453545 -0.000340253 0.000152728 -0.000624129 0.000087866 0.000201223 0.001217397 -0.001477368 -0.001439198 -0.000277962 0.002391558 -0.000254808 0.000612500 -0.000923226 0.001700068 -0.000760189 0.001647009 -0.000207833 0.000581766 -0.002072725 -0.000176072 -0.001593392 -0.000585166 -0.000036134 0.001303249 -0.000179905 -0.000326293 0.000013421 0.014820594 0.002825274 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -853.438502500462 -853.438502848953 -0.000000348491 -853.438502849210 -0.000000000257 -853.438502852456 -0.000000003246 -853.438502852647 -0.000000000191 -853.438502852746 -0.000000000100 -853.438502852700 0.000000000046 -853.438502852729 -0.000000000029 -853.438502853 8 8.494999956123e+02 -4.832491657089e+03 1.705034998363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 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) PT72146.500S 2024-09-17T05:00:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.005464 -0.264396 0.425583 -0.234497 -0.399506 -0.424716 0.295405 -0.579108 -0.681998 -0.615546 -0.574244 0.003838 0.099197 0.798346 -0.884602 -0.389211 -0.241280 -0.482738 1.442286 -1.327981 0.131615 0.141998 0.163744 0.132754 0.132799 0.143270 0.138801 0.125636 0.153524 0.141115 0.143925 0.133228 0.145540 0.133631 0.136581 0.132964 0.136415 0.132441 0.137775 0.128377 0.101888 0.155766 0.186415 0.154223 0.130452 0.199141 0.179405 0.156280 -0.00000 -19.16949 -19.11071 -10.30370 -10.25581 -10.21167 -10.18963 -10.18316 -10.18297 -10.18283 -10.18068 -10.18019 -10.17371 -10.17296 -10.16648 -10.16555 -10.16528 -10.16381 -10.16320 -10.15696 -10.15658 -1.10743 -1.02231 -0.84786 -0.82911 -0.81199 -0.79672 -0.77529 -0.74894 -0.73439 -0.70369 -0.69169 -0.68459 -0.67883 -0.63203 -0.60827 -0.57791 -0.56873 -0.55919 -0.54509 -0.53907 -0.50764 -0.50108 -0.49675 -0.47950 -0.47231 -0.46756 -0.45527 -0.45109 -0.43737 -0.43546 -0.43288 -0.42337 -0.41831 -0.41711 -0.41323 -0.38772 -0.38637 -0.38376 -0.37802 -0.37665 -0.36796 -0.36495 -0.36174 -0.35355 -0.34739 -0.33335 -0.32737 -0.32319 -0.32046 -0.31977 -0.31717 -0.30583 -0.29411 -0.28326 -0.27849 -0.24380 -0.07209 -0.00342 0.00157 0.00592 0.00714 0.00862 0.01472 0.02081 0.02268 0.02402 0.02565 0.02712 0.03019 0.03861 0.03900 0.04395 0.04566 0.05230 0.05380 0.05563 0.05913 0.06102 0.06237 0.06596 0.07021 0.07357 0.07538 0.07891 0.08112 0.08676 0.08951 0.09165 0.09616 0.09860 0.09954 0.10131 0.10448 0.10582 0.11084 0.11413 0.11860 0.12143 0.12438 0.12654 0.13109 0.13428 0.13828 0.13963 0.14298 0.14649 0.15019 0.15418 0.15703 0.16020 0.16658 0.16782 0.16884 0.17008 0.17295 0.17674 0.17861 0.18147 0.18527 0.18791 0.18828 0.19356 0.19439 0.19534 0.19882 0.19914 0.20641 0.20657 0.21000 0.21156 0.21411 0.21627 0.22005 0.22172 0.22360 0.22623 0.22914 0.23031 0.23578 0.23706 0.24113 0.24304 0.24636 0.24902 0.24984 0.25557 0.25784 0.25874 0.26258 0.26525 0.27032 0.27187 0.27297 0.27994 0.28279 0.28554 0.28695 0.28937 0.29608 0.29934 0.30105 0.30674 0.30967 0.31538 0.31680 0.32065 0.32448 0.32549 0.33034 0.33578 0.34404 0.34727 0.35393 0.35986 0.36145 0.36666 0.37148 0.38484 0.39598 0.39687 0.40641 0.41140 0.41827 0.41915 0.42452 0.42680 0.43102 0.43760 0.45129 0.45803 0.46696 0.47620 0.48061 0.48358 0.48702 0.49902 0.50430 0.51100 0.51393 0.52278 0.52560 0.53070 0.53977 0.54718 0.54987 0.55611 0.56101 0.56449 0.57168 0.58596 0.58918 0.59117 0.60176 0.60318 0.60839 0.60989 0.62228 0.62526 0.63178 0.63479 0.63936 0.64157 0.64857 0.65064 0.65625 0.65835 0.66324 0.66698 0.67213 0.67844 0.67945 0.68203 0.68568 0.69028 0.69570 0.69629 0.70265 0.70727 0.70821 0.71014 0.71163 0.71782 0.72221 0.72722 0.73088 0.73721 0.74156 0.74480 0.74959 0.75826 0.75965 0.76266 0.76845 0.77529 0.78061 0.78969 0.79139 0.79713 0.81300 0.81590 0.82473 0.83299 0.83514 0.84214 0.85611 0.86472 0.87984 0.88706 0.91291 0.91681 0.92838 0.93659 0.95826 0.96181 0.97006 0.97742 0.98477 0.98884 1.01100 1.01536 1.02423 1.03275 1.04357 1.04678 1.05689 1.06348 1.07326 1.08762 1.10223 1.10841 1.11649 1.12025 1.13051 1.14012 1.14565 1.14904 1.16372 1.17504 1.18372 1.18883 1.19713 1.21199 1.21833 1.22437 1.24470 1.24640 1.26269 1.27135 1.28014 1.31108 1.31936 1.32443 1.33737 1.37303 1.38866 1.39892 1.40630 1.41105 1.43279 1.43866 1.44638 1.45572 1.46028 1.46615 1.46846 1.47335 1.48202 1.48653 1.49152 1.50064 1.50858 1.51144 1.52252 1.53748 1.54375 1.55309 1.55514 1.55806 1.56545 1.57072 1.57679 1.58666 1.59089 1.60064 1.60300 1.60637 1.60774 1.61496 1.61905 1.62539 1.63343 1.63839 1.63936 1.64905 1.65055 1.66602 1.67412 1.68032 1.68273 1.68942 1.69254 1.69902 1.71159 1.72190 1.72682 1.73696 1.74127 1.74550 1.75484 1.75894 1.76213 1.76746 1.77827 1.78054 1.78674 1.79125 1.79775 1.80364 1.80611 1.80986 1.83373 1.83523 1.85385 1.85538 1.86574 1.87352 1.91137 1.91263 1.92133 1.94075 1.94991 1.95702 1.96146 1.97212 1.98256 2.00246 2.01277 2.02230 2.02332 2.03994 2.04761 2.06067 2.06875 2.06939 2.08762 2.09999 2.11138 2.12110 2.12879 2.13046 2.15002 2.15576 2.17569 2.18248 2.19455 2.20738 2.22447 2.23289 2.24261 2.27268 2.27624 2.28952 2.29819 2.31813 2.33042 2.34252 2.35917 2.36404 2.36900 2.38141 2.39547 2.41546 2.43019 2.43723 2.44605 2.44742 2.45111 2.47033 2.47829 2.49191 2.49321 2.49588 2.50949 2.51631 2.51846 2.52210 2.52958 2.53561 2.54263 2.54323 2.55878 2.56939 2.57666 2.58002 2.58771 2.59266 2.59893 2.60301 2.60866 2.62105 2.62236 2.62508 2.63463 2.65357 2.65870 2.66606 2.67209 2.67761 2.68489 2.70107 2.70856 2.71185 2.71452 2.74004 2.74364 2.74507 2.75614 2.76238 2.76949 2.77406 2.78938 2.80060 2.80520 2.81558 2.82253 2.83277 2.84214 2.85299 2.85850 2.87475 2.89185 2.90754 2.91764 2.92170 2.93788 2.94591 2.95019 2.95723 2.96868 2.98784 2.99981 3.00194 3.00685 3.00875 3.01302 3.01825 3.02873 3.03763 3.05864 3.08232 3.10744 3.13149 3.14587 3.15509 3.17466 3.19097 3.21687 3.23895 3.25567 3.32076 3.33129 3.34744 3.38014 3.39972 3.40992 3.50192 3.52263 3.52665 3.57054 3.62323 3.66283 3.67783 3.77357 3.78523 3.79388 3.79755 3.79816 3.80699 3.82072 3.83024 3.85000 3.85192 3.86163 3.86532 3.88278 3.91768 3.98560 3.99461 3.99764 4.07343 4.11053 4.13810 4.18113 4.20041 4.23448 4.29971 4.30129 4.32904 4.40086 4.41710 4.51476 5.02875 5.08281 5.25808 5.37219 5.66485 5.86235 23.55105 23.66728 23.80177 23.83000 23.83571 23.87069 23.88692 23.89528 23.90269 23.92201 23.93885 23.96941 23.97354 23.97709 23.97745 24.17019 24.23566 25.13464 49.90013 50.02953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.001130 -0.266482 0.409655 -0.259791 -0.421604 -0.398598 0.291910 -0.512129 -0.674742 -0.610725 -0.575166 -0.041721 0.093471 0.816279 -0.875039 -0.350757 -0.305296 -0.491582 1.453364 -1.335610 0.131415 0.142202 0.163641 0.135474 0.133834 0.144439 0.138170 0.125416 0.151759 0.142141 0.145339 0.133569 0.146348 0.134227 0.137210 0.133742 0.137170 0.132768 0.137837 0.129922 0.104728 0.157269 0.187980 0.152845 0.132979 0.202275 0.181053 0.157679 -0.00000 8.75782849e-01 -4.02642433e-01 -3.58034432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2260 -1.0234 -0.9100 2.6136 -127.3762 -120.9939 -128.1111 -2.6837 6.3974 -0.3539 -1.8825 4.4998 -2.6174 -2.6837 6.3974 -0.3539 -48.0757 27.1669 -4.4331 -29.0242 1.4902 -43.2715 6.4668 -11.1082 11.9651 -4.0353 -12309.1824 -3476.5501 -724.7104 68.9332 231.1392 -234.7834 8.3693 2.1273 -6.3033 -2646.7094 -2337.5213 -747.2880 9.4437 -25.7177 21.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -853.4385029 1.485E-9 3.311E-6 1.7086,-1.1569252,-0.5516748,3.8055192,3.4852432,-2.4964135 C01 [X(C18H28O2)] -0.9621604 0.2395435 0.2723445 -0.000004651 0.000000690 0.000012109 -0.000006150 0.000002093 0.000008285 -0.000000269 0.000000917 0.000001760 -0.000002174 0.000001385 -0.000002781 0.000002086 -0.000001532 0.000002318 -0.000003219 0.000001182 -0.000002023 0.000002175 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.939,-2.2866,1.6327;3.595,-2.7851,-.5462;-3.7553,-.1343,-.0317;-2.889,1.12,.1751;-3.3479,2.3594,-.6015;-2.3782,3.5369,-.4488;-2.8342,4.8517,-1.106;-3.1016,-1.373,.6304;-5.1828,.0498,.4998;-1.8682,5.9906,-.7521;-2.9761,4.7234,-2.6293;-1.7947,-1.7637,.012;-.6179,-1.7931,.6551;.6741,-2.1553,.0692;.7161,-2.5292,-1.3887;1.7574,-2.1242,.8843;3.1465,-2.4376,.5241;5.3512,-2.5149,1.446;6.0433,-1.3268,.958;6.6275,-.3515,.5705;-3.8153,-.3296,-1.1119;-2.8564,1.3519,1.2489;-1.8576,.8891,-.1141;-3.4525,2.0939,-1.6597;-4.3418,2.6733,-.2625;-1.3982,3.2567,-.8592;-2.2167,3.7195,.6213;-3.8209,5.105,-.6935;-3.7983,-2.2169,.5395;-2.9736,-1.1841,1.7028;-5.6987,.8726,.0006;-5.7798,-.8545,.3492;-5.1687,.2666,1.5738;-2.2002,6.9412,-1.1799;-.8658,5.7822,-1.1426;-1.7832,6.1201,.3311;-3.7251,3.98,-2.9121;-3.2727,5.677,-3.076;-2.0219,4.4273,-3.0801;-1.8372,-2.0218,-1.0439;-.6011,-1.5223,1.709;.0639,-3.3892,-1.5713;1.7208,-2.7722,-1.7184;.3332,-1.7024,-1.9953;1.6244,-1.8373,1.9211;5.5028,-3.3481,.7558;5.7224,-2.7917,2.4339;7.1382,.5109,.2168; Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Kinoprene CONF81 gas EM64L-G16RevC.01 138 C1[X(C18H28O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.939,-2.2866,1.6327;3.595,-2.7851,-.5462;-3.7553,-.1343,-.0317;-2.889,1.12,.1751;-3.3479,2.3594,-.6015;-2.3782,3.5369,-.4488;-2.8342,4.8517,-1.106;-3.1016,-1.373,.6304;-5.1828,.0498,.4998;-1.8682,5.9906,-.7521;-2.9761,4.7234,-2.6293;-1.7947,-1.7637,.012;-.6179,-1.7931,.6551;.6741,-2.1553,.0692;.7161,-2.5292,-1.3887;1.7574,-2.1242,.8843;3.1465,-2.4376,.5241;5.3512,-2.5149,1.446;6.0433,-1.3268,.958;6.6275,-.3515,.5705;-3.8153,-.3296,-1.1119;-2.8564,1.3519,1.2489;-1.8576,.8891,-.1141;-3.4525,2.0939,-1.6597;-4.3418,2.6733,-.2625;-1.3982,3.2567,-.8592;-2.2167,3.7195,.6213;-3.8209,5.105,-.6935;-3.7983,-2.2169,.5395;-2.9736,-1.1841,1.7028;-5.6987,.8726,.0006;-5.7798,-.8545,.3492;-5.1687,.2666,1.5738;-2.2002,6.9412,-1.1799;-.8658,5.7822,-1.1426;-1.7832,6.1201,.3311;-3.7251,3.98,-2.9121;-3.2727,5.677,-3.076;-2.0219,4.4273,-3.0801;-1.8372,-2.0218,-1.0439;-.6011,-1.5223,1.709;.0639,-3.3892,-1.5713;1.7208,-2.7722,-1.7184;.3332,-1.7024,-1.9953;1.6244,-1.8373,1.9211;5.5028,-3.3481,.7558;5.7224,-2.7917,2.4339;7.1382,.5109,.2168; Optimization Kinoprene CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 20 17 18 17 4 8 9 21 5 22 23 6 24 25 7 26 27 10 11 28 12 29 30 31 32 33 34 35 36 37 38 39 13 40 14 41 15 16 42 43 44 17 45 19 46 47 20 48 1.3711 1.4427 1.2114 1.5384 1.5493 1.5343 1.0994 1.5329 1.099 1.0957 1.5331 1.0961 1.096 1.539 1.0987 1.0975 1.5348 1.5352 1.099 1.4977 1.098 1.0963 1.092 1.094 1.0957 1.0941 1.0957 1.0942 1.0926 1.094 1.096 1.3414 1.0878 1.4642 1.0883 1.5056 1.356 1.0946 1.085 1.0946 1.4689 1.084 1.459 1.0925 1.091 1.2011 1.0628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 4 4 4 8 8 9 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 10 10 11 3 3 3 12 12 29 3 3 3 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 13 12 12 14 13 13 15 14 14 14 42 42 43 14 14 17 1 1 2 1 1 1 19 19 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 15 16 16 42 43 44 43 44 44 17 45 45 2 16 16 19 46 47 46 47 47 116.3438 110.9061 112.3048 107.9152 109.9035 107.5149 108.119 114.9916 108.6692 108.8301 109.4665 108.5694 105.9298 112.4034 108.778 110.2697 110.0308 108.8311 106.3501 115.2253 109.3397 108.5424 108.8194 108.5282 105.9873 110.4227 112.3181 107.6164 110.4218 107.9085 107.9829 113.5927 108.1408 109.2392 108.6016 110.2999 106.7133 111.8088 111.1543 110.5684 107.5833 107.7622 107.7915 111.3205 110.6417 111.407 107.6678 107.9239 107.7156 112.1492 110.9434 110.5016 107.5487 107.8445 107.6738 124.979 115.3759 119.6376 125.997 118.1869 115.8156 118.2596 117.3049 124.4349 109.8816 112.0658 109.8364 108.9673 107.0082 108.943 127.097 118.8823 114.0201 122.1372 108.9579 128.9037 112.2581 109.7669 104.83 110.1178 110.3721 109.3513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 19 18 19 19 20 19 20 20 48 20 48 3 4 3 4 -1 -1 -2 -2 180.8157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6252 179.4277 180.5952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 18 18 17 17 17 8 8 8 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 3 3 29 29 30 30 8 8 40 40 12 12 41 41 13 13 13 16 16 16 13 13 15 15 14 14 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 2 16 19 46 47 5 22 23 5 22 23 5 22 23 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 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179.6209 58.3817 121.2171 -0.0842 -121.3233 -179.678 0.0392 0.0297 179.7468 -179.9739 -0.3773 0.2973 179.8939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00128 0.00160 0.00182 0.00219 0.00256 0.00314 0.00340 0.00344 0.00355 0.00369 0.00381 0.00735 0.01589 0.01830 0.01898 0.02116 0.02267 0.02641 0.02877 0.03310 0.03486 0.03634 0.03655 0.03716 0.03866 0.03876 0.03938 0.03994 0.04105 0.04293 0.04313 0.04372 0.04468 0.04479 0.04550 0.04586 0.04619 0.04716 0.04742 0.04787 0.04832 0.05706 0.05820 0.06984 0.07163 0.07515 0.07545 0.07696 0.07855 0.08292 0.08927 0.09879 0.11102 0.11106 0.11860 0.11896 0.12047 0.12103 0.12238 0.12300 0.12560 0.12889 0.13193 0.13298 0.13390 0.13670 0.13786 0.14303 0.14337 0.14352 0.14562 0.15087 0.16647 0.17188 0.17547 0.17870 0.18305 0.18356 0.18426 0.19007 0.19044 0.19383 0.19938 0.21674 0.21740 0.22737 0.24894 0.25264 0.26854 0.26906 0.27219 0.27598 0.28075 0.28612 0.29360 0.29800 0.30389 0.31111 0.31679 0.31768 0.31840 0.31979 0.32133 0.32238 0.32356 0.32530 0.32665 0.32800 0.32829 0.32895 0.32915 0.33028 0.33046 0.33078 0.33371 0.33439 0.33455 0.33459 0.33555 0.33679 0.33986 0.34142 0.34270 0.34414 0.34818 0.35096 0.35781 0.36807 0.37476 0.38616 0.41182 0.44335 0.47765 0.59304 0.62421 0.82876 1.09372 Angle between quadratic step and forces= 81.04 degrees. 1 2 0.00027730 0.00000004 0.00000002 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 D105 2.59100 2.72630 2.28921 2.90715 2.92768 2.89943 2.07755 2.89675 2.07672 2.07066 2.89707 2.07125 2.07121 2.90837 2.07632 2.07391 2.90037 2.90119 2.07688 2.83033 2.07501 2.07178 2.06362 2.06731 2.07058 2.06748 2.07064 2.06766 2.06470 2.06736 2.07123 2.53481 2.05565 2.76687 2.05664 2.84522 2.56246 2.06853 2.05034 2.06855 2.77577 2.04847 2.75716 2.06458 2.06176 2.26979 2.00836 2.03058 1.93568 1.96009 1.88348 1.91818 1.87649 1.88703 2.00698 1.89664 1.89944 1.91055 1.89489 1.84882 1.96181 1.89853 1.92457 1.92040 1.89946 1.85616 2.01106 1.90834 1.89442 1.89926 1.89417 1.84983 1.92724 1.96032 1.87826 1.92722 1.88336 1.88466 1.98257 1.88741 1.90658 1.89546 1.92510 1.86250 1.95143 1.94001 1.92978 1.87768 1.88081 1.88132 1.94291 1.93106 1.94442 1.87916 1.88363 1.87999 1.95737 1.93633 1.92862 1.87708 1.88224 1.87926 2.18130 2.01369 2.08807 2.19906 2.06275 2.02136 2.06402 2.04736 2.17180 1.91780 1.95592 1.91701 1.90184 1.86765 1.90141 2.21826 2.07489 1.99003 2.13170 1.90167 2.24979 1.95927 1.91579 1.82963 1.92192 1.92636 1.90854 3.15583 3.13505 3.13160 3.15198 0.04008 -3.10798 1.48062 -0.66299 -2.71109 3.00276 -1.13253 0.87315 -1.12655 1.02135 3.02704 0.95163 3.09953 -1.17797 -1.12896 3.04896 1.02827 2.97644 0.87118 -1.14951 0.92642 -1.17884 3.08365 1.04931 -3.13517 -1.04637 -3.07023 -0.97152 1.11728 -1.02679 1.07192 -3.12246 -3.05535 -0.92421 1.10500 1.08739 -3.06466 -1.03545 -0.92329 1.20785 -3.04612 -3.05675 1.08133 -0.92909 1.10775 -1.03737 -3.04779 -0.91966 -3.06478 1.20799 3.02855 -1.09508 0.97694 -1.10469 1.05486 3.12689 0.90077 3.06032 -1.15084 -3.10277 1.09159 -0.99928 1.00186 -1.08697 3.10535 -1.05430 3.14006 1.04919 1.07074 -3.11300 -1.02993 -3.05288 -0.95344 1.12963 -0.99751 1.10192 -3.09819 2.07569 -1.04836 -2.10677 1.05236 -0.07142 3.08771 -3.12784 0.00928 -0.00449 3.13264 0.00375 3.14056 -3.13347 0.00334 -1.03110 3.13498 1.01895 2.11564 -0.00147 -2.11749 -3.13597 0.00068 0.00052 3.13717 -3.14114 -0.00658 0.00519 3.13974 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00006 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 0.00008 0.00006 0.00007 0.00005 0.00006 0.00005 -0.00004 -0.00000 -0.00003 0.00001 0.00014 0.00017 0.00010 0.00013 -0.00041 -0.00035 -0.00040 -0.00044 -0.00038 -0.00043 -0.00001 -0.00006 0.00002 -0.00003 -0.00033 -0.00036 -0.00029 -0.00031 0.00004 0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00005 0.00003 -0.00021 -0.00024 -0.00020 0.00004 0.00003 0.00002 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 0.00008 0.00006 0.00007 0.00005 0.00006 0.00005 -0.00004 -0.00000 -0.00003 0.00001 0.00014 0.00017 0.00010 0.00013 -0.00041 -0.00035 -0.00040 -0.00044 -0.00038 -0.00043 -0.00001 -0.00006 0.00002 -0.00003 -0.00033 -0.00036 -0.00029 -0.00031 2.59104 2.72634 2.28918 2.90715 2.92768 2.89942 2.07756 2.89675 2.07673 2.07067 2.89707 2.07126 2.07122 2.90838 2.07632 2.07392 2.90037 2.90119 2.07689 2.83033 2.07502 2.07179 2.06362 2.06732 2.07059 2.06749 2.07065 2.06767 2.06471 2.06737 2.07124 2.53481 2.05565 2.76688 2.05665 2.84522 2.56247 2.06854 2.05035 2.06855 2.77580 2.04847 2.75715 2.06459 2.06177 2.26980 2.00836 2.03056 1.93569 1.96008 1.88348 1.91818 1.87648 1.88703 2.00698 1.89663 1.89945 1.91055 1.89490 1.84881 1.96181 1.89854 1.92457 1.92040 1.89946 1.85615 2.01107 1.90834 1.89442 1.89926 1.89417 1.84981 1.92724 1.96033 1.87826 1.92722 1.88335 1.88466 1.98257 1.88740 1.90659 1.89546 1.92510 1.86249 1.95144 1.94002 1.92979 1.87767 1.88080 1.88131 1.94292 1.93107 1.94442 1.87915 1.88362 1.87998 1.95738 1.93633 1.92862 1.87707 1.88223 1.87926 2.18130 2.01368 2.08807 2.19907 2.06274 2.02136 2.06402 2.04736 2.17180 1.91780 1.95593 1.91703 1.90178 1.86764 1.90144 2.21824 2.07489 1.99004 2.13170 1.90166 2.24980 1.95930 1.91578 1.82962 1.92193 1.92636 1.90852 3.15584 3.13506 3.13160 3.15200 0.04014 -3.10795 1.48041 -0.66323 -2.71130 3.00279 -1.13249 0.87318 -1.12651 1.02139 3.02706 0.95167 3.09957 -1.17795 -1.12896 3.04896 1.02828 2.97644 0.87118 -1.14950 0.92643 -1.17883 3.08368 1.04931 -3.13517 -1.04637 -3.07021 -0.97150 1.11730 -1.02678 1.07193 -3.12246 -3.05529 -0.92414 1.10506 1.08745 -3.06459 -1.03539 -0.92321 1.20794 -3.04605 -3.05673 1.08133 -0.92907 1.10775 -1.03737 -3.04778 -0.91964 -3.06477 1.20801 3.02848 -1.09515 0.97687 -1.10476 1.05480 3.12683 0.90069 3.06025 -1.15091 -3.10285 1.09150 -0.99937 1.00177 -1.08706 3.10526 -1.05439 3.13997 1.04910 1.07061 -3.11314 -1.03006 -3.05301 -0.95357 1.12950 -0.99765 1.10179 -3.09832 2.07577 -1.04830 -2.10670 1.05241 -0.07136 3.08776 -3.12789 0.00928 -0.00451 3.13266 0.00389 3.14073 -3.13337 0.00347 -1.03152 3.13463 1.01855 2.11519 -0.00185 -2.11792 -3.13599 0.00062 0.00053 3.13714 -3.14147 -0.00694 0.00490 3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001537 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.119836e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 20 17 18 17 4 8 9 21 5 22 23 6 24 25 7 26 27 10 11 28 12 29 30 31 32 33 34 35 36 37 38 39 13 40 14 41 15 16 42 43 44 17 45 19 46 47 20 48 1.3711 1.4427 1.2114 1.5384 1.5493 1.5343 1.0994 1.5329 1.099 1.0957 1.5331 1.0961 1.096 1.539 1.0987 1.0975 1.5348 1.5352 1.099 1.4977 1.098 1.0963 1.092 1.094 1.0957 1.0941 1.0957 1.0942 1.0926 1.094 1.096 1.3414 1.0878 1.4642 1.0883 1.5056 1.356 1.0946 1.085 1.0946 1.4689 1.084 1.459 1.0925 1.091 1.2011 1.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 4 8 8 9 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 10 10 11 3 3 3 12 12 29 3 3 3 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 13 12 12 14 13 13 15 14 14 14 42 42 43 14 14 17 1 1 2 1 1 1 19 19 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 15 16 16 42 43 44 43 44 44 17 45 45 2 16 16 19 46 47 46 47 47 116.3438 110.9061 112.3048 107.9152 109.9035 107.5149 108.119 114.9916 108.6692 108.8301 109.4665 108.5694 105.9298 112.4034 108.778 110.2697 110.0308 108.8311 106.3501 115.2253 109.3397 108.5424 108.8194 108.5282 105.9873 110.4227 112.3181 107.6164 110.4218 107.9085 107.9829 113.5927 108.1408 109.2392 108.6016 110.2999 106.7133 111.8088 111.1543 110.5684 107.5833 107.7622 107.7915 111.3205 110.6417 111.407 107.6678 107.9239 107.7156 112.1492 110.9434 110.5016 107.5487 107.8445 107.6738 124.979 115.3759 119.6376 125.997 118.1869 115.8156 118.2596 117.3049 124.4349 109.8816 112.0658 109.8364 108.9673 107.0082 108.943 127.097 118.8823 114.0201 122.1372 108.9579 128.9037 112.2581 109.7669 104.83 110.1178 110.3721 109.3513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 18 19 20 19 20 48 20 3 4 3 -1 -1 -2 180.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6252 179.4277 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 18 18 17 17 17 8 8 8 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 3 3 29 29 30 30 8 8 40 40 12 12 41 41 13 13 13 16 16 16 13 13 15 15 14 14 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 2 16 19 46 47 5 22 23 5 22 23 5 22 23 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 13 40 13 40 14 41 14 41 15 16 15 16 42 43 44 42 43 44 17 45 17 45 1 2 1 2.2966 -178.0741 84.8331 -37.9865 -155.3342 172.0453 -64.8891 50.0281 -64.5464 58.5192 173.4363 54.5245 177.5902 -67.4927 -64.6848 174.6927 58.9155 170.5376 49.9151 -65.8621 53.0801 -67.5424 176.6804 60.121 -179.6319 -59.9526 -175.9113 -55.6642 64.0152 -58.8305 61.4167 -178.904 -175.0585 -52.9532 63.3121 62.3026 -175.592 -59.3268 -52.9005 69.2048 -174.5299 -175.1386 61.9554 -53.2332 63.4692 -59.4368 -174.6254 -52.6928 -175.5987 69.2126 173.5233 -62.7433 55.9748 -63.2941 60.4393 179.1574 51.6103 175.3436 -65.9383 -177.7755 62.5435 -57.2545 57.4024 -62.2786 177.9234 -60.4071 179.9119 60.1139 61.349 -178.362 -59.0107 -174.9172 -54.6282 64.7232 -57.1534 63.1356 -177.513 118.9281 -60.0669 -120.7092 60.2958 -4.092 176.913 -179.2123 0.5319 -0.257 179.4872 0.2147 179.941 -179.5348 0.1914 -59.0779 179.6209 58.3817 121.2171 -0.0842 -121.3233 -179.678 0.0392 0.0297 179.7468 -179.9739 -0.3773 0.2973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 628 A 608 A 608 944 628 76 76 1424.5615808076 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434205461 0.000000 2.261517 0.000000 8.161211 7.830622 0.000000 7.768602 7.603439 1.538396 0.000000 8.926167 8.641351 2.590178 1.532893 0.000000 8.840383 8.698009 3.943096 2.547810 1.533061 0.000000 10.214334 9.998423 5.182909 3.945828 2.594231 1.539046 0.000000 7.170037 6.944283 1.549259 2.543190 3.938161 5.078893 6.467896 0.000000 9.484171 9.283347 1.534312 2.551952 3.148623 4.574453 5.581465 2.524438 0.000000 10.388581 10.339283 6.449384 5.062031 3.924044 2.524443 1.534811 7.593123 6.917175 0.000000 10.729608 10.192972 5.563506 4.566968 3.136755 2.553465 1.535244 6.914392 6.041885 2.521306 0.000000 5.981243 5.513926 2.549673 3.088639 4.448392 5.352396 6.789177 1.497744 3.873760 7.792117 7.103126 0.000000 4.686644 4.491722 3.614792 3.724849 5.125927 5.720634 7.222646 2.519113 4.925313 8.008059 7.669010 1.341362 0.000000 3.622314 3.050705 4.869777 4.840952 6.083518 6.479636 7.923854 3.896567 6.273083 8.572816 8.241562 2.500329 1.464163 0.000000 4.424325 3.010537 5.250758 5.362735 6.405796 6.874236 8.195248 4.470839 6.709288 8.925824 8.232407 2.975177 2.549151 1.505625 0.000000 2.312154 2.420747 5.931976 5.711065 6.955129 7.136321 8.585245 4.923244 7.282843 9.037220 9.035534 3.675304 2.409151 1.355997 2.532704 0.000000 1.371097 1.211396 7.297177 7.014632 8.151998 8.195253 9.568659 6.339020 8.692779 9.889845 9.935294 5.013115 3.821383 2.529639 3.094154 1.468872 0.000000 1.442697 2.669499 9.527862 9.095541 10.179697 9.997879 11.304014 8.568525 10.882954 11.370760 11.762054 7.326986 6.064408 4.888777 5.433235 3.658425 2.390993 0.000000 2.409304 3.222358 9.920424 9.294388 10.208589 9.826258 11.011085 9.150912 11.319477 10.911431 11.437809 7.906947 6.684384 5.504958 5.944076 4.360124 3.132712 1.459026 0.000000 3.478718 4.045460 10.402580 9.637732 10.403481 9.862093 10.927414 9.782824 11.817371 10.683992 11.323563 8.558021 7.387952 6.240845 6.597424 5.192262 4.058551 2.660052 1.201122 0.000000 8.455278 7.826977 1.099392 2.148451 2.776557 4.177825 5.273288 2.152687 2.147544 6.623046 5.342235 2.720761 3.935407 4.988294 5.044613 6.185442 7.455605 9.764388 10.122772 10.577475 0.000000 7.717791 7.871343 2.157941 1.098954 2.163389 2.807955 4.218301 2.804984 2.769233 5.147574 5.140191 3.516256 3.905747 5.114405 5.897676 5.788201 7.135857 9.075067 9.298678 9.659577 3.052887 0.000000 6.836489 6.589215 2.157657 1.095747 2.149467 2.719096 4.199929 2.686857 3.483997 5.141197 4.720100 2.656515 3.053346 3.963836 4.464711 4.810913 6.042787 8.123350 8.275530 8.602658 2.512623 1.751957 0.000000 9.201257 8.643568 2.776186 2.152391 1.096060 2.168579 2.879959 4.169858 3.440401 4.303250 2.842800 4.519241 5.338727 6.170400 6.230850 7.169841 8.297559 10.411135 10.427053 10.609442 2.510945 3.060356 2.526680 0.000000 9.836953 9.636829 2.877544 2.171446 1.096039 2.153209 2.780179 4.325367 2.858603 4.166856 3.416106 5.123515 5.887192 6.970365 7.342854 7.844217 9.100287 11.126210 11.195625 11.409238 3.164855 2.497373 3.062157 1.754711 0.000000 8.088528 7.844347 4.211884 2.803180 2.161752 1.098740 2.160297 5.153192 5.143419 2.775997 2.788242 5.110806 5.329430 5.869136 6.182870 6.477003 7.415718 9.174992 8.926752 8.914915 4.332156 3.193511 2.524248 2.492614 3.059623 0.000000 8.659679 8.800528 4.200673 2.721835 2.150533 1.097468 2.155589 5.168870 4.720103 2.676813 3.485788 5.533044 5.739910 6.570813 7.189439 7.071880 8.165992 9.839831 9.685395 9.736368 4.685552 2.531516 2.946324 3.061502 2.528165 1.753823 0.000000 10.966463 10.829157 5.281331 4.183649 2.787577 2.144847 1.099039 6.650929 5.369723 2.144975 2.146324 7.195928 7.724090 8.573151 8.907783 9.266456 10.340076 12.114784 11.891074 11.854980 5.450635 4.334547 4.686535 3.183726 2.523868 3.051711 2.494279 0.000000 7.814434 7.494133 2.159917 3.477719 4.737797 6.008248 7.321311 1.098050 2.656368 8.529714 7.673690 2.120886 3.210568 4.497485 4.918809 5.567099 6.948268 9.199133 9.890619 10.591428 2.507891 3.758560 3.720300 4.851712 4.985300 6.138179 6.144023 7.424998 0.000000 7.000291 7.125107 2.172908 2.765808 4.243319 5.222163 6.658752 1.096339 2.801816 7.663161 7.325695 2.141156 2.649107 4.113094 4.997981 4.892381 6.357311 8.434411 9.048713 9.703434 3.059618 2.578977 2.973964 4.720282 4.540307 5.363419 5.078170 6.783242 1.760704 0.000000 10.272748 10.002504 2.188960 2.825934 2.845805 4.280831 5.026132 3.490627 1.092019 6.436791 5.399741 4.710770 5.774841 7.055899 7.392672 8.084193 9.458754 11.647522 11.984490 12.399935 2.496038 3.141046 3.842776 3.048520 2.269955 4.991682 4.540230 4.681907 3.667041 3.814940 0.000000 9.907286 9.613362 2.182285 3.505126 4.140846 5.611760 6.584391 2.742427 1.093975 7.960441 6.917055 4.101461 5.255500 6.589719 6.929796 7.662111 9.067300 11.307555 11.848237 12.419544 2.504017 3.771452 4.317235 4.259745 3.858441 6.128695 5.804401 6.359215 2.412268 3.133040 1.763823 0.000000 9.459013 9.518922 2.176224 2.807425 3.525130 4.751036 5.801188 2.802001 1.095706 7.004785 6.506677 4.236209 5.079018 6.501410 7.157065 7.359471 8.806634 10.882203 11.341410 11.854966 3.066009 2.574903 3.768244 4.091480 3.138173 5.392293 4.641549 5.510610 3.019226 2.634356 1.767236 1.769146 0.000000 11.434755 11.339609 7.334841 6.016388 4.758706 3.486524 2.184874 8.556673 7.694774 1.094066 2.760658 8.795429 9.064171 9.621262 9.911470 10.104672 10.929419 12.382939 11.869516 11.583429 7.448303 6.129411 6.154760 5.029409 4.862396 3.784359 3.691047 2.497018 9.454160 8.656123 7.103538 8.713479 7.806742 0.000000 9.792575 9.677444 6.677475 5.250308 4.262598 2.794683 2.177613 7.703248 7.361724 1.095738 2.790099 7.689973 7.789638 8.175815 8.464198 8.573218 9.297367 10.686158 10.133395 9.833952 6.786309 5.413779 5.097429 4.534535 4.745774 2.596492 3.031654 3.064807 8.684148 7.814603 6.983345 8.391587 7.504367 1.767850 0.000000 10.252422 10.440212 6.568014 5.123297 4.178673 2.763216 2.186025 7.614154 6.959517 1.094158 3.483852 7.890246 8.005154 8.636563 9.165983 8.989473 9.877948 11.256441 10.821475 10.615094 6.914469 4.972922 5.250437 4.791681 4.333481 3.124721 2.456645 2.496449 8.579622 7.526634 6.555592 8.038545 6.875285 1.769456 1.768463 0.000000 10.893302 10.244375 5.022456 4.290639 2.847399 2.842293 2.194439 6.449274 5.404894 3.486611 1.092594 6.727989 7.463773 8.116835 8.025858 9.040496 10.010537 11.981484 11.771191 11.750179 4.671271 4.997491 4.568345 2.280354 3.017949 3.186227 3.850700 2.489435 7.093658 6.966309 4.694055 6.183043 5.999700 3.754319 3.815095 4.343875 0.000000 11.730346 11.188068 6.578164 5.611018 4.139543 3.504709 2.180483 7.966824 6.935484 2.733481 1.093999 8.190458 8.761958 9.317477 9.279005 10.091804 10.955077 12.725125 12.333496 12.151342 6.342768 6.130603 5.805127 3.857044 4.252144 3.779687 4.314747 2.510844 8.698372 8.366661 6.199380 7.789599 7.381585 2.518724 3.089137 3.744761 1.763916 0.000000 10.140050 9.486278 5.753764 4.720867 3.489739 2.800665 2.176458 6.969783 6.478416 2.808399 1.096047 6.923903 7.390300 7.779321 7.664924 8.539415 9.318240 11.092501 10.698793 10.534569 5.451367 5.375338 4.619858 3.083603 4.049325 2.586860 3.773483 3.064563 7.771883 7.434329 5.970287 7.333423 6.990865 3.156306 2.631820 3.815574 1.768902 1.768113 0.000000 6.371781 5.508154 2.875088 3.530314 4.655354 5.616515 6.945649 2.196132 4.226964 8.017720 7.021997 1.087802 2.103731 2.750261 2.626003 4.080411 5.241098 7.623465 8.160521 8.777751 2.603979 4.204449 3.055880 4.463956 5.378454 5.299965 5.989942 7.405970 2.528005 3.088239 4.937520 4.341363 4.815363 8.971365 7.864835 8.257370 6.563153 8.090811 6.765415 0.000000 4.604663 4.928320 3.860768 3.816929 5.286849 5.780068 7.317017 2.727266 4.992515 8.006616 7.966870 2.088736 1.088328 2.171655 3.513495 2.570022 4.035646 6.040300 6.689630 7.410876 4.439717 3.682295 3.273759 5.705761 5.956796 5.483642 5.591974 7.749835 3.474470 2.396418 5.885517 5.395742 4.907260 9.084831 7.845874 7.855138 7.835123 9.047896 7.768690 3.058789 0.000000 5.147578 3.726158 5.248923 5.665908 6.754775 7.429249 8.747976 4.351231 6.606373 9.611633 8.727856 2.933157 2.822953 2.141505 1.094618 3.240051 3.846865 6.150136 6.812051 7.542933 4.961877 6.241774 4.911181 6.514348 7.607745 6.842002 7.780893 9.381527 4.554804 4.980799 7.337659 6.653025 7.115959 10.582818 9.228337 9.872067 8.393948 9.777153 8.229489 2.400495 3.832515 0.000000 4.047959 2.210607 6.308046 6.323380 7.298829 7.630082 8.902089 5.543499 7.780997 9.518463 8.892461 4.045954 3.472950 2.161366 1.084993 2.682378 2.678284 4.822813 5.285501 5.930853 6.081306 6.838429 5.365117 7.102487 8.278253 6.842147 7.944877 9.685634 5.988856 6.021914 8.443237 8.013258 8.218163 10.488811 8.955473 9.775102 8.756421 9.907988 8.227752 3.698350 4.324445 1.774102 0.000000 5.148359 3.729782 4.799088 4.802076 5.656159 6.098673 7.333484 4.336067 6.302607 8.097786 7.255722 2.925908 2.817366 2.140943 1.094630 3.240106 3.847380 6.138667 6.439596 6.930136 4.458153 5.479768 3.880108 5.371802 6.633737 5.374214 6.538093 8.080389 4.874353 4.987948 6.855540 6.601944 6.847424 9.044101 7.627891 8.431138 7.042733 8.284138 6.655623 2.391276 3.824646 1.759935 1.773844 0.000000 2.375432 3.296902 5.971152 5.671368 6.978484 7.107614 8.589802 4.920997 7.205451 8.978820 9.214870 3.916648 2.575381 2.105648 3.501211 1.084003 2.151495 3.817661 4.551426 5.391086 6.407981 5.540798 4.868225 7.351946 7.791643 6.543327 6.879081 9.202292 5.608744 4.649220 8.041073 7.632761 7.119888 10.065070 8.581602 8.801173 9.263767 10.267319 8.806427 4.561620 2.257665 4.128020 3.758920 4.126018 0.000000 2.083533 2.377332 9.831626 9.524852 10.618496 10.533895 11.840949 8.829043 11.215727 11.992298 12.186048 7.504418 6.315906 5.020941 5.308621 3.942405 2.536701 1.092529 2.102122 3.206130 9.971235 9.602581 8.537340 10.753900 11.584954 9.687905 10.467103 12.668306 9.372073 8.799319 11.994041 11.562041 11.296716 12.998171 11.292695 11.954659 12.341288 13.158453 11.480088 7.672937 6.442047 5.915914 4.555910 6.082841 4.322353 0.000000 2.019281 3.661541 10.147315 9.724168 10.863615 10.676135 12.007002 9.117460 11.434065 12.037264 12.560945 7.964222 6.660378 5.610856 6.304278 4.309097 3.226162 1.091038 2.104144 3.201024 10.469092 9.600530 8.803262 11.171626 11.765473 9.906115 10.426486 12.775480 9.724309 8.873477 12.238828 11.849055 11.345006 13.059741 11.388927 11.839663 12.794161 13.527420 11.937065 8.356808 6.490289 6.958228 5.766673 7.060295 4.238833 1.781555 0.000000 4.479484 4.898954 10.915448 10.045765 10.679226 10.008052 10.956362 10.419890 12.332885 10.586814 11.320118 9.220170 8.102932 6.993888 7.284442 6.028470 4.972091 3.722821 2.263858 1.062776 11.065719 10.082919 9.009857 10.871510 11.691770 9.031494 9.898187 11.917915 11.276141 10.359969 12.843779 12.990673 12.383913 11.423910 9.679821 10.538935 11.825222 12.079715 10.493641 9.410765 8.139911 8.273628 6.623585 7.489981 6.230663 4.225732 4.222237 0.000000 C18H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8994,.2055,-.9506;-4.5616,-.0831,1.2669;2.8293,-2.2763,-.1058;2.7926,-.7972,-.5273;3.979,.0438,-.0428;3.8235,1.5287,-.391;5.0313,2.4151,-.0386;1.5021,-2.988,-.4698;4.0132,-3.0295,-.7264;4.8262,3.8381,-.5758;5.3102,2.4472,1.4707;.3144,-2.458,.2729;-.76,-1.8931,-.2977;-1.9248,-1.3535,.4066;-1.943,-1.4218,1.9106;-2.9157,-.8185,-.3487;-4.167,-.2158,.1293;-6.1488,.8652,-.6586;-5.9733,2.2895,-.3949;-5.8444,3.466,-.1905;2.9356,-2.3138,.9878;2.73,-.7452,-1.6232;1.8679,-.3452,-.1514;4.0791,-.079,1.0418;4.912,-.3268,-.4827;2.9318,1.9287,.1111;3.629,1.6162,-1.4676;5.9131,1.9893,-.5377;1.6121,-4.0557,-.2384;1.338,-2.9151,-1.5513;4.9704,-2.5954,-.4301;4.0174,-4.0796,-.4199;3.9572,-3.0003,-1.8203;5.694,4.4709,-.3675;3.9533,4.3059,-.1069;4.6623,3.8368,-1.6576;5.5486,1.4573,1.8668;6.1538,3.1055,1.6985;4.4369,2.8252,2.0145;.3677,-2.5394,1.3564;-.7849,-1.8161,-1.383;-1.8641,-2.4636,2.2369;-2.8465,-.9892,2.3273;-1.0754,-.8924,2.317;-2.8069,-.8128,-1.4272;-6.6315,.3819,.194;-6.7583,.7165,-1.5512;-5.7239,4.5045,.0008; 0.3608529 0.1056726 0.0871663 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= 608 RedAO= T EigKep= 1.79D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 5.70D-07 NBFU= 607 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= 610 609 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.438502852777 -853.438502853 1 8.494999956062e+02 -4.832491658013e+03 1.705034999292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14956 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 68.49% of shell-pairs survive, threshold= 0.20 IRatSp=68. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.04D-14 1.00D-09 XBig12= 2.90D+02 1.30D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.04D-14 1.00D-09 XBig12= 5.26D+01 1.39D+00. 144 vectors produced by pass 2 Test12= 4.04D-14 1.00D-09 XBig12= 9.52D-01 1.14D-01. 144 vectors produced by pass 3 Test12= 4.04D-14 1.00D-09 XBig12= 3.98D-03 1.05D-02. 144 vectors produced by pass 4 Test12= 4.04D-14 1.00D-09 XBig12= 9.84D-06 2.96D-04. 105 vectors produced by pass 5 Test12= 4.04D-14 1.00D-09 XBig12= 1.44D-08 9.17D-06. 20 vectors produced by pass 6 Test12= 4.04D-14 1.00D-09 XBig12= 1.64D-11 4.17D-07. 3 vectors produced by pass 7 Test12= 4.04D-14 1.00D-09 XBig12= 1.80D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 848 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.609 -40.815 237.505 9.646 -1.969 186.002 372.270 -57.179 323.596 22.430 -5.522 295.048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63558.900S 2024-09-17T09:08:46.000 -19.16949 -19.11071 -10.30370 -10.25581 -10.21167 -10.18963 -10.18316 -10.18297 -10.18283 -10.18068 -10.18019 -10.17371 -10.17296 -10.16648 -10.16555 -10.16528 -10.16381 -10.16320 -10.15696 -10.15658 -1.10743 -1.02231 -0.84786 -0.82911 -0.81199 -0.79672 -0.77529 -0.74894 -0.73439 -0.70369 -0.69169 -0.68459 -0.67883 -0.63203 -0.60827 -0.57791 -0.56873 -0.55919 -0.54509 -0.53907 -0.50764 -0.50108 -0.49675 -0.47950 -0.47231 -0.46756 -0.45527 -0.45109 -0.43737 -0.43546 -0.43288 -0.42337 -0.41831 -0.41711 -0.41323 -0.38772 -0.38637 -0.38376 -0.37802 -0.37665 -0.36796 -0.36495 -0.36174 -0.35355 -0.34739 -0.33335 -0.32737 -0.32319 -0.32046 -0.31977 -0.31717 -0.30583 -0.29411 -0.28326 -0.27849 -0.24380 -0.07209 -0.00342 0.00157 0.00592 0.00714 0.00862 0.01472 0.02081 0.02268 0.02402 0.02565 0.02712 0.03019 0.03861 0.03900 0.04395 0.04566 0.05230 0.05380 0.05563 0.05913 0.06102 0.06237 0.06596 0.07021 0.07357 0.07538 0.07891 0.08112 0.08676 0.08951 0.09165 0.09616 0.09860 0.09954 0.10131 0.10448 0.10582 0.11084 0.11413 0.11860 0.12143 0.12438 0.12654 0.13109 0.13428 0.13828 0.13963 0.14298 0.14649 0.15019 0.15418 0.15703 0.16020 0.16658 0.16782 0.16884 0.17008 0.17295 0.17674 0.17861 0.18147 0.18527 0.18791 0.18828 0.19356 0.19439 0.19534 0.19882 0.19914 0.20641 0.20657 0.21000 0.21156 0.21411 0.21627 0.22005 0.22172 0.22360 0.22623 0.22914 0.23031 0.23578 0.23706 0.24113 0.24304 0.24636 0.24902 0.24984 0.25557 0.25784 0.25874 0.26258 0.26525 0.27032 0.27187 0.27297 0.27994 0.28279 0.28554 0.28695 0.28937 0.29608 0.29934 0.30105 0.30674 0.30967 0.31538 0.31680 0.32065 0.32448 0.32549 0.33034 0.33578 0.34404 0.34727 0.35393 0.35986 0.36145 0.36666 0.37148 0.38484 0.39598 0.39687 0.40641 0.41140 0.41827 0.41915 0.42452 0.42680 0.43102 0.43760 0.45129 0.45803 0.46696 0.47620 0.48061 0.48358 0.48702 0.49902 0.50430 0.51100 0.51393 0.52278 0.52560 0.53070 0.53977 0.54718 0.54987 0.55611 0.56101 0.56449 0.57168 0.58596 0.58918 0.59117 0.60176 0.60318 0.60839 0.60989 0.62228 0.62526 0.63178 0.63479 0.63936 0.64157 0.64857 0.65064 0.65625 0.65835 0.66324 0.66698 0.67213 0.67844 0.67945 0.68203 0.68568 0.69028 0.69570 0.69629 0.70265 0.70727 0.70821 0.71014 0.71163 0.71782 0.72221 0.72722 0.73088 0.73721 0.74156 0.74480 0.74959 0.75826 0.75965 0.76266 0.76845 0.77529 0.78061 0.78969 0.79139 0.79713 0.81300 0.81590 0.82473 0.83299 0.83514 0.84214 0.85611 0.86472 0.87984 0.88706 0.91291 0.91681 0.92838 0.93659 0.95826 0.96181 0.97006 0.97742 0.98477 0.98884 1.01100 1.01536 1.02423 1.03275 1.04357 1.04678 1.05689 1.06348 1.07326 1.08762 1.10223 1.10841 1.11649 1.12025 1.13051 1.14012 1.14565 1.14904 1.16372 1.17504 1.18372 1.18883 1.19713 1.21199 1.21833 1.22437 1.24470 1.24640 1.26269 1.27135 1.28014 1.31108 1.31936 1.32443 1.33737 1.37303 1.38866 1.39892 1.40630 1.41105 1.43279 1.43866 1.44638 1.45572 1.46028 1.46615 1.46846 1.47335 1.48202 1.48653 1.49152 1.50064 1.50858 1.51144 1.52252 1.53748 1.54375 1.55309 1.55514 1.55806 1.56545 1.57072 1.57679 1.58666 1.59089 1.60064 1.60300 1.60637 1.60774 1.61496 1.61905 1.62539 1.63343 1.63839 1.63936 1.64905 1.65055 1.66602 1.67412 1.68032 1.68273 1.68942 1.69254 1.69902 1.71159 1.72190 1.72682 1.73696 1.74127 1.74550 1.75484 1.75894 1.76213 1.76746 1.77827 1.78054 1.78674 1.79125 1.79775 1.80364 1.80611 1.80986 1.83373 1.83523 1.85385 1.85538 1.86574 1.87352 1.91137 1.91263 1.92133 1.94075 1.94991 1.95702 1.96146 1.97212 1.98256 2.00246 2.01277 2.02230 2.02332 2.03994 2.04761 2.06067 2.06875 2.06939 2.08762 2.09999 2.11138 2.12110 2.12879 2.13046 2.15002 2.15576 2.17569 2.18248 2.19455 2.20738 2.22447 2.23289 2.24261 2.27268 2.27624 2.28952 2.29819 2.31813 2.33042 2.34252 2.35917 2.36404 2.36900 2.38141 2.39547 2.41546 2.43019 2.43723 2.44605 2.44742 2.45111 2.47033 2.47829 2.49191 2.49321 2.49588 2.50949 2.51631 2.51846 2.52210 2.52958 2.53561 2.54263 2.54323 2.55878 2.56939 2.57666 2.58002 2.58771 2.59266 2.59893 2.60301 2.60866 2.62105 2.62236 2.62508 2.63463 2.65357 2.65870 2.66606 2.67209 2.67761 2.68489 2.70107 2.70856 2.71185 2.71452 2.74004 2.74364 2.74507 2.75614 2.76238 2.76949 2.77406 2.78938 2.80060 2.80520 2.81558 2.82253 2.83277 2.84214 2.85299 2.85850 2.87475 2.89185 2.90754 2.91764 2.92170 2.93788 2.94591 2.95019 2.95723 2.96868 2.98784 2.99981 3.00194 3.00685 3.00875 3.01302 3.01825 3.02873 3.03763 3.05864 3.08232 3.10744 3.13149 3.14587 3.15509 3.17466 3.19097 3.21687 3.23895 3.25567 3.32076 3.33129 3.34744 3.38014 3.39972 3.40992 3.50192 3.52263 3.52665 3.57054 3.62323 3.66283 3.67783 3.77357 3.78523 3.79388 3.79755 3.79816 3.80699 3.82072 3.83024 3.85000 3.85192 3.86163 3.86532 3.88278 3.91768 3.98560 3.99461 3.99764 4.07343 4.11053 4.13810 4.18113 4.20041 4.23448 4.29971 4.30129 4.32904 4.40086 4.41710 4.51476 5.02875 5.08281 5.25808 5.37219 5.66485 5.86235 23.55105 23.66728 23.80177 23.83000 23.83571 23.87069 23.88692 23.89528 23.90269 23.92201 23.93885 23.96941 23.97354 23.97709 23.97745 24.17019 24.23566 25.13464 49.90013 50.02953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.001130 -0.266482 0.409655 -0.259791 -0.421604 -0.398598 0.291910 -0.512129 -0.674742 -0.610725 -0.575166 -0.041721 0.093471 0.816279 -0.875039 -0.350757 -0.305296 -0.491582 1.453364 -1.335611 0.131415 0.142202 0.163641 0.135474 0.133834 0.144439 0.138170 0.125416 0.151759 0.142141 0.145339 0.133569 0.146348 0.134227 0.137210 0.133742 0.137170 0.132768 0.137837 0.129922 0.104728 0.157269 0.187980 0.152845 0.132979 0.202275 0.181053 0.157679 -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 O O C C C C C C C C C C C C C C C C C C 0.001130 -0.266482 0.541070 0.046052 -0.152295 -0.115989 0.417326 -0.218229 -0.249485 -0.205545 -0.167391 0.088201 0.198199 0.816279 -0.376945 -0.217779 -0.305296 -0.108254 1.453364 -1.177931 -0.00000 8.75782925e-01 -4.02643713e-01 -3.58034476e-01 2.95609155e+02 -4.08145494e+01 2.37505357e+02 9.64560122e+00 -1.96938867e+00 1.86001685e+02 -4.5464 -1.8933 -0.0005 -0.0002 0.0006 0.2617 8.9327 17.7401 19.4855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9062 17.7360 19.4805 35.6598 38.5834 57.3752 61.7516 71.9672 89.9805 99.3608 113.5615 133.4831 144.6799 157.5043 203.5141 210.3065 228.7917 235.0285 245.2865 248.9810 254.1063 271.1295 276.3229 309.3254 327.0706 334.3643 364.4994 385.8835 409.4060 423.1701 444.7351 463.6084 480.1262 511.8557 553.3589 572.0517 651.9406 667.6373 718.1273 736.0524 747.1901 752.8695 804.9216 824.0211 839.9740 852.7010 879.0987 902.3983 913.5233 925.7516 937.9542 946.6063 954.3628 956.7668 969.1692 982.6160 1000.7200 1013.0708 1032.2774 1037.9202 1046.7945 1059.6093 1063.2771 1063.7799 1078.2659 1106.5385 1143.9427 1145.9393 1160.2517 1181.0651 1194.3183 1209.8659 1251.2163 1262.3190 1283.2918 1299.4917 1300.1146 1318.6404 1334.4436 1344.0006 1347.6890 1352.0456 1367.8230 1375.8758 1384.0956 1388.1969 1396.2962 1399.6241 1404.8091 1409.0812 1417.5777 1424.2553 1425.2964 1468.2296 1480.8014 1482.8519 1486.7850 1489.4174 1491.8714 1498.1028 1502.3737 1504.2856 1505.6667 1506.4941 1510.5423 1515.9068 1651.1125 1688.6940 1759.6373 2223.5408 2979.2108 2980.9849 2989.4200 2992.4625 2995.1376 3008.5962 3011.4574 3014.0689 3015.6985 3018.2253 3026.0316 3033.5664 3039.9716 3057.4080 3057.6946 3068.7730 3070.9469 3075.0279 3075.3684 3079.9850 3090.0480 3096.3194 3103.8847 3123.0413 3137.3720 3172.2851 3173.9948 3475.0011 4.6172 3.8429 2.7119 4.4880 3.6639 5.2889 3.1651 3.8644 3.5493 3.1116 2.0669 2.3776 2.3290 1.0904 2.8616 3.5653 1.8450 1.3235 2.6705 1.6417 2.0652 1.2684 3.5189 4.0128 2.7951 3.4668 2.7647 2.6097 2.2301 2.8179 2.7303 2.6269 2.1220 2.7808 3.0657 4.5025 3.4095 1.2537 1.2686 4.3633 3.3950 1.1648 2.3599 1.9863 2.1343 2.2384 1.8276 2.1571 2.2845 2.4164 1.2647 1.9304 2.0079 2.9495 1.4103 1.4484 1.1388 3.0609 3.3290 1.8994 1.8648 2.1380 2.3335 1.5258 1.7754 2.3356 2.5309 2.3622 2.3545 1.7295 1.7515 1.5392 1.4483 2.2908 1.2983 1.1235 1.2227 1.2457 1.2574 1.1374 1.2985 1.4572 1.3415 1.3093 1.3798 1.2725 1.3928 1.2636 1.3224 1.4109 1.2631 1.5161 1.2396 1.0908 1.0904 1.0699 1.1101 1.0851 1.0459 1.0574 1.0618 1.0442 1.0674 1.0572 1.0699 1.0477 5.7435 5.3395 10.5546 5.8900 1.0789 1.0793 1.0649 1.0626 1.0635 1.0375 1.0576 1.0392 1.0452 1.0930 1.0425 1.0954 1.0993 1.1030 1.0582 1.1003 1.0987 1.1002 1.0998 1.1016 1.0998 1.0990 1.1059 1.0901 1.0864 1.0959 1.0888 1.1637 0.0002 0.0007 0.0006 0.0034 0.0032 0.0103 0.0071 0.0118 0.0169 0.0181 0.0157 0.0250 0.0287 0.0159 0.0698 0.0929 0.0569 0.0431 0.0947 0.0600 0.0786 0.0549 0.1583 0.2262 0.1762 0.2284 0.2164 0.2290 0.2202 0.2973 0.3182 0.3327 0.2882 0.4293 0.5531 0.8681 0.8538 0.3292 0.3855 1.3928 1.1168 0.3890 0.9008 0.7946 0.8872 0.9589 0.8321 1.0349 1.1233 1.2201 0.6555 1.0191 1.0775 1.5908 0.7805 0.8240 0.6719 1.8509 2.0900 1.2056 1.2039 1.4143 1.5543 1.0173 1.2162 1.6849 1.9514 1.8276 1.8674 1.4214 1.4720 1.3275 1.3359 2.1507 1.2597 1.1178 1.2177 1.2762 1.3193 1.2104 1.3895 1.5694 1.4788 1.4603 1.5574 1.4448 1.5999 1.4585 1.5376 1.6505 1.4955 1.8119 1.4837 1.3854 1.4088 1.3860 1.4458 1.4183 1.3715 1.3982 1.4120 1.3922 1.4257 1.4136 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Kinoprene CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 628 A 608 A 608 944 628 76 76 1424.5615808076 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434205461 0.000000 2.261517 0.000000 8.161211 7.830622 0.000000 7.768602 7.603439 1.538396 0.000000 8.926167 8.641351 2.590178 1.532893 0.000000 8.840383 8.698009 3.943096 2.547810 1.533061 0.000000 10.214334 9.998423 5.182909 3.945828 2.594231 1.539046 0.000000 7.170037 6.944283 1.549259 2.543190 3.938161 5.078893 6.467896 0.000000 9.484171 9.283347 1.534312 2.551952 3.148623 4.574453 5.581465 2.524438 0.000000 10.388581 10.339283 6.449384 5.062031 3.924044 2.524443 1.534811 7.593123 6.917175 0.000000 10.729608 10.192972 5.563506 4.566968 3.136755 2.553465 1.535244 6.914392 6.041885 2.521306 0.000000 5.981243 5.513926 2.549673 3.088639 4.448392 5.352396 6.789177 1.497744 3.873760 7.792117 7.103126 0.000000 4.686644 4.491722 3.614792 3.724849 5.125927 5.720634 7.222646 2.519113 4.925313 8.008059 7.669010 1.341362 0.000000 3.622314 3.050705 4.869777 4.840952 6.083518 6.479636 7.923854 3.896567 6.273083 8.572816 8.241562 2.500329 1.464163 0.000000 4.424325 3.010537 5.250758 5.362735 6.405796 6.874236 8.195248 4.470839 6.709288 8.925824 8.232407 2.975177 2.549151 1.505625 0.000000 2.312154 2.420747 5.931976 5.711065 6.955129 7.136321 8.585245 4.923244 7.282843 9.037220 9.035534 3.675304 2.409151 1.355997 2.532704 0.000000 1.371097 1.211396 7.297177 7.014632 8.151998 8.195253 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0.000000 4.479484 4.898954 10.915448 10.045765 10.679226 10.008052 10.956362 10.419890 12.332885 10.586814 11.320118 9.220170 8.102932 6.993888 7.284442 6.028470 4.972091 3.722821 2.263858 1.062776 11.065719 10.082919 9.009857 10.871510 11.691770 9.031494 9.898187 11.917915 11.276141 10.359969 12.843779 12.990673 12.383913 11.423910 9.679821 10.538935 11.825222 12.079715 10.493641 9.410765 8.139911 8.273628 6.623585 7.489981 6.230663 4.225732 4.222237 0.000000 C18H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8994,.2055,-.9506;-4.5616,-.0831,1.2669;2.8293,-2.2763,-.1058;2.7926,-.7972,-.5273;3.979,.0438,-.0428;3.8235,1.5287,-.391;5.0313,2.4151,-.0386;1.5021,-2.988,-.4698;4.0132,-3.0295,-.7264;4.8262,3.8381,-.5758;5.3102,2.4472,1.4707;.3144,-2.458,.2729;-.76,-1.8931,-.2977;-1.9248,-1.3535,.4066;-1.943,-1.4218,1.9106;-2.9157,-.8185,-.3487;-4.167,-.2158,.1293;-6.1488,.8652,-.6586;-5.9733,2.2895,-.3949;-5.8444,3.466,-.1905;2.9356,-2.3138,.9878;2.73,-.7452,-1.6232;1.8679,-.3452,-.1514;4.0791,-.079,1.0418;4.912,-.3268,-.4827;2.9318,1.9287,.1111;3.629,1.6162,-1.4676;5.9131,1.9893,-.5377;1.6121,-4.0557,-.2384;1.338,-2.9151,-1.5513;4.9704,-2.5954,-.4301;4.0174,-4.0796,-.4199;3.9572,-3.0003,-1.8203;5.694,4.4709,-.3675;3.9533,4.3059,-.1069;4.6623,3.8368,-1.6576;5.5486,1.4573,1.8668;6.1538,3.1055,1.6985;4.4369,2.8252,2.0145;.3677,-2.5394,1.3564;-.7849,-1.8161,-1.383;-1.8641,-2.4636,2.2369;-2.8465,-.9892,2.3273;-1.0754,-.8924,2.317;-2.8069,-.8128,-1.4272;-6.6315,.3819,.194;-6.7583,.7165,-1.5512;-5.7239,4.5045,.0008; 0.3608529 0.1056726 0.0871663 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= 608 RedAO= T EigKep= 1.79D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 5.70D-07 NBFU= 607 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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.438502852704 -853.438502853 1 8.494999957258e+02 -4.832491656591e+03 1.705034997751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 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. PT402.200S 2024-09-17T09:09:38.000 -19.16949 -19.11071 -10.30370 -10.25581 -10.21167 -10.18963 -10.18316 -10.18297 -10.18283 -10.18068 -10.18019 -10.17371 -10.17296 -10.16648 -10.16555 -10.16528 -10.16381 -10.16320 -10.15696 -10.15658 -1.10743 -1.02231 -0.84786 -0.82911 -0.81199 -0.79672 -0.77529 -0.74894 -0.73439 -0.70369 -0.69169 -0.68459 -0.67883 -0.63203 -0.60827 -0.57791 -0.56873 -0.55919 -0.54509 -0.53907 -0.50764 -0.50108 -0.49675 -0.47950 -0.47231 -0.46756 -0.45527 -0.45109 -0.43737 -0.43546 -0.43288 -0.42337 -0.41831 -0.41711 -0.41323 -0.38772 -0.38637 -0.38376 -0.37802 -0.37665 -0.36796 -0.36495 -0.36174 -0.35355 -0.34739 -0.33335 -0.32737 -0.32319 -0.32046 -0.31977 -0.31717 -0.30583 -0.29411 -0.28326 -0.27849 -0.24380 -0.07209 -0.00342 0.00157 0.00592 0.00714 0.00862 0.01472 0.02081 0.02268 0.02402 0.02565 0.02712 0.03019 0.03861 0.03900 0.04395 0.04566 0.05230 0.05380 0.05563 0.05913 0.06102 0.06237 0.06596 0.07021 0.07357 0.07538 0.07891 0.08112 0.08676 0.08951 0.09165 0.09616 0.09860 0.09954 0.10131 0.10448 0.10582 0.11084 0.11413 0.11860 0.12143 0.12438 0.12654 0.13109 0.13428 0.13828 0.13963 0.14298 0.14649 0.15019 0.15418 0.15703 0.16020 0.16658 0.16782 0.16884 0.17008 0.17295 0.17674 0.17861 0.18147 0.18527 0.18791 0.18828 0.19356 0.19439 0.19534 0.19882 0.19914 0.20641 0.20657 0.21000 0.21156 0.21411 0.21627 0.22005 0.22172 0.22360 0.22623 0.22914 0.23031 0.23578 0.23706 0.24113 0.24304 0.24636 0.24902 0.24984 0.25557 0.25784 0.25874 0.26258 0.26525 0.27032 0.27187 0.27297 0.27994 0.28279 0.28554 0.28695 0.28937 0.29608 0.29934 0.30105 0.30674 0.30967 0.31538 0.31680 0.32065 0.32448 0.32549 0.33034 0.33578 0.34404 0.34727 0.35393 0.35986 0.36145 0.36666 0.37148 0.38484 0.39598 0.39687 0.40641 0.41140 0.41827 0.41915 0.42452 0.42680 0.43102 0.43760 0.45129 0.45803 0.46696 0.47620 0.48061 0.48358 0.48702 0.49902 0.50430 0.51100 0.51393 0.52278 0.52560 0.53070 0.53977 0.54718 0.54987 0.55611 0.56101 0.56449 0.57168 0.58596 0.58918 0.59117 0.60176 0.60318 0.60839 0.60989 0.62228 0.62526 0.63178 0.63479 0.63936 0.64157 0.64857 0.65064 0.65625 0.65835 0.66324 0.66698 0.67213 0.67844 0.67945 0.68203 0.68568 0.69028 0.69570 0.69629 0.70265 0.70727 0.70821 0.71014 0.71163 0.71782 0.72221 0.72722 0.73088 0.73721 0.74156 0.74480 0.74959 0.75826 0.75965 0.76266 0.76845 0.77529 0.78061 0.78969 0.79139 0.79713 0.81300 0.81590 0.82473 0.83299 0.83514 0.84214 0.85611 0.86472 0.87984 0.88706 0.91291 0.91681 0.92838 0.93659 0.95825 0.96181 0.97006 0.97742 0.98477 0.98884 1.01100 1.01536 1.02423 1.03275 1.04357 1.04678 1.05689 1.06348 1.07326 1.08762 1.10223 1.10841 1.11649 1.12025 1.13051 1.14012 1.14565 1.14904 1.16372 1.17504 1.18372 1.18883 1.19713 1.21199 1.21833 1.22437 1.24470 1.24640 1.26269 1.27135 1.28014 1.31108 1.31936 1.32443 1.33737 1.37303 1.38866 1.39892 1.40630 1.41105 1.43279 1.43866 1.44638 1.45572 1.46028 1.46615 1.46846 1.47335 1.48202 1.48653 1.49152 1.50064 1.50858 1.51144 1.52252 1.53748 1.54375 1.55309 1.55514 1.55806 1.56545 1.57072 1.57679 1.58666 1.59089 1.60064 1.60300 1.60637 1.60774 1.61496 1.61905 1.62539 1.63343 1.63839 1.63936 1.64905 1.65055 1.66602 1.67412 1.68032 1.68273 1.68942 1.69254 1.69902 1.71159 1.72190 1.72682 1.73696 1.74127 1.74550 1.75484 1.75894 1.76213 1.76746 1.77827 1.78054 1.78674 1.79125 1.79775 1.80364 1.80611 1.80986 1.83373 1.83523 1.85385 1.85538 1.86574 1.87352 1.91137 1.91263 1.92133 1.94075 1.94991 1.95702 1.96146 1.97212 1.98256 2.00246 2.01277 2.02230 2.02332 2.03994 2.04761 2.06067 2.06875 2.06939 2.08762 2.09999 2.11138 2.12110 2.12879 2.13046 2.15002 2.15576 2.17569 2.18248 2.19455 2.20738 2.22447 2.23289 2.24261 2.27268 2.27624 2.28952 2.29819 2.31813 2.33042 2.34252 2.35917 2.36404 2.36900 2.38141 2.39547 2.41546 2.43019 2.43723 2.44605 2.44742 2.45111 2.47033 2.47829 2.49191 2.49321 2.49588 2.50949 2.51631 2.51846 2.52210 2.52958 2.53561 2.54263 2.54323 2.55878 2.56939 2.57666 2.58002 2.58771 2.59266 2.59893 2.60301 2.60866 2.62105 2.62236 2.62508 2.63463 2.65357 2.65870 2.66606 2.67209 2.67761 2.68489 2.70107 2.70856 2.71185 2.71452 2.74004 2.74364 2.74507 2.75614 2.76238 2.76949 2.77406 2.78938 2.80060 2.80520 2.81558 2.82253 2.83277 2.84214 2.85299 2.85850 2.87475 2.89185 2.90754 2.91764 2.92170 2.93788 2.94591 2.95019 2.95723 2.96868 2.98784 2.99981 3.00194 3.00685 3.00875 3.01302 3.01825 3.02873 3.03763 3.05864 3.08232 3.10744 3.13149 3.14587 3.15509 3.17466 3.19097 3.21687 3.23895 3.25567 3.32076 3.33129 3.34744 3.38014 3.39972 3.40992 3.50192 3.52263 3.52665 3.57054 3.62323 3.66283 3.67783 3.77357 3.78523 3.79388 3.79755 3.79816 3.80699 3.82072 3.83024 3.85000 3.85192 3.86163 3.86532 3.88278 3.91768 3.98560 3.99461 3.99764 4.07343 4.11053 4.13810 4.18113 4.20041 4.23448 4.29971 4.30129 4.32904 4.40086 4.41710 4.51476 5.02875 5.08281 5.25808 5.37219 5.66485 5.86235 23.55105 23.66728 23.80177 23.83000 23.83571 23.87069 23.88692 23.89528 23.90269 23.92201 23.93885 23.96941 23.97354 23.97709 23.97745 24.17019 24.23566 25.13464 49.90013 50.02953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.001130 -0.266482 0.409655 -0.259791 -0.421603 -0.398598 0.291910 -0.512129 -0.674742 -0.610725 -0.575166 -0.041721 0.093471 0.816278 -0.875039 -0.350757 -0.305296 -0.491582 1.453363 -1.335609 0.131415 0.142202 0.163641 0.135474 0.133834 0.144439 0.138170 0.125416 0.151759 0.142141 0.145339 0.133569 0.146348 0.134227 0.137210 0.133742 0.137170 0.132768 0.137837 0.129922 0.104728 0.157269 0.187980 0.152845 0.132979 0.202275 0.181053 0.157679 -0.00000 2.2260 -1.0234 -0.9100 2.6136 -127.3762 -120.9938 -128.1111 -2.6837 6.3974 -0.3539 -1.8825 4.4999 -2.6174 -2.6837 6.3974 -0.3539 -48.0756 27.1670 -4.4330 -29.0244 1.4904 -43.2715 6.4668 -11.1082 11.9651 -4.0354 -12309.1827 -3476.5497 -724.7104 68.9325 231.1390 -234.7840 8.3692 2.1273 -6.3033 -2646.7086 -2337.5213 -747.2880 9.4438 -25.7177 21.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Kinoprene CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-853.4385029 RMSD=3.966e-09 Dipole=-0.9621593,0.2395448,0.272344 Quadrupole=1.7086161,-1.1569346,-0.5516815,3.8055315,3.4852372,-2.4964104 PG=C01 [X(C18H28O2)] 0 3.9390034955 -2.2866437417 1.6327113584 0 3.5950078242 -2.7850908521 -0.546204506 0 -3.7553219352 -0.1343231165 -0.0316908976 0 -2.8889852976 1.1200053479 0.1751470996 0 -3.3479446937 2.3593530737 -0.601469327 0 -2.3781745168 3.536851862 -0.4487609628 0 -2.8342336607 4.8516595759 -1.1059916542 0 -3.1016099846 -1.3730465599 0.6304482548 0 -5.1828023452 0.0497560335 0.4998424397 0 -1.8681664656 5.9905643037 -0.7520763738 0 -2.9760916043 4.7234461427 -2.6292816809 0 -1.7946592172 -1.7636573711 0.0119510267 0 -0.6178906026 -1.7931216571 0.6550671468 0 0.6741402321 -2.1553157852 0.06919677 0 0.7160958589 -2.529217827 -1.3886585542 0 1.7573700881 -2.1241846083 0.884287444 0 3.146479428 -2.4375870859 0.5240957932 0 5.3512404677 -2.5148937983 1.4459965905 0 6.0433203354 -1.3267663913 0.958004218 0 6.62754431 -0.3514730082 0.570475913 0 -3.8152506627 -0.3295701496 -1.1119451207 0 -2.8564270382 1.3519098974 1.2488600186 0 -1.8576229792 0.8891196104 -0.1140663415 0 -3.4524651303 2.0938870188 -1.6597462251 0 -4.3418371768 2.6733413605 -0.2625132643 0 -1.3982073451 3.2567339544 -0.8591606092 0 -2.2167401806 3.7195103342 0.6212905091 0 -3.820910879 5.1049729777 -0.693455452 0 -3.798266289 -2.2169106465 0.5394711275 0 -2.973563256 -1.1841048261 1.7027658916 0 -5.6986532188 0.8726377915 0.0005736768 0 -5.7798365958 -0.8544794903 0.3492089814 0 -5.1687085448 0.266596394 1.573785445 0 -2.2001904585 6.9412060119 -1.1798851872 0 -0.8657953862 5.7822025748 -1.1425620986 0 -1.7832420628 6.1201248362 0.3310599913 0 -3.72508706 3.9799584823 -2.912114358 0 -3.2727456985 5.6769909124 -3.0760275088 0 -2.0219498786 4.4273047135 -3.0800958026 0 -1.8372469757 -2.0217827926 -1.0439236671 0 -0.6011405869 -1.5223237185 1.7090335629 0 0.0639352905 -3.3891637371 -1.571325462 0 1.720804736 -2.7722370269 -1.7183728762 0 0.3332409679 -1.7024343657 -1.995343153 0 1.6243609009 -1.8372945141 1.9211411129 0 5.5027741755 -3.34810943 0.7557723805 0 5.7223878913 -2.7917304941 2.4339115527 0 7.1382083609 0.5108629562 0.2167932267 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H28O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.939,-2.2866,1.6327;3.595,-2.7851,-.5462;-3.7553,-.1343,-.0317;-2.889,1.12,.1751;-3.3479,2.3594,-.6015;-2.3782,3.5369,-.4488;-2.8342,4.8517,-1.106;-3.1016,-1.373,.6304;-5.1828,.0498,.4998;-1.8682,5.9906,-.7521;-2.9761,4.7234,-2.6293;-1.7947,-1.7637,.012;-.6179,-1.7931,.6551;.6741,-2.1553,.0692;.7161,-2.5292,-1.3887;1.7574,-2.1242,.8843;3.1465,-2.4376,.5241;5.3512,-2.5149,1.446;6.0433,-1.3268,.958;6.6275,-.3515,.5705;-3.8153,-.3296,-1.1119;-2.8564,1.3519,1.2489;-1.8576,.8891,-.1141;-3.4525,2.0939,-1.6597;-4.3418,2.6733,-.2625;-1.3982,3.2567,-.8592;-2.2167,3.7195,.6213;-3.8209,5.105,-.6935;-3.7983,-2.2169,.5395;-2.9736,-1.1841,1.7028;-5.6987,.8726,.0006;-5.7798,-.8545,.3492;-5.1687,.2666,1.5738;-2.2002,6.9412,-1.1799;-.8658,5.7822,-1.1426;-1.7832,6.1201,.3311;-3.7251,3.98,-2.9121;-3.2727,5.677,-3.076;-2.0219,4.4273,-3.0801;-1.8372,-2.0218,-1.0439;-.6011,-1.5223,1.709;.0639,-3.3892,-1.5713;1.7208,-2.7722,-1.7184;.3332,-1.7024,-1.9953;1.6244,-1.8373,1.9211;5.5028,-3.3481,.7558;5.7224,-2.7917,2.4339;7.1382,.5109,.2168; 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 Kinoprene CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 628 A 608 A 608 944 628 76 76 1424.5615808076 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434205461 0.000000 2.261517 0.000000 8.161211 7.830622 0.000000 7.768602 7.603439 1.538396 0.000000 8.926167 8.641351 2.590178 1.532893 0.000000 8.840383 8.698009 3.943096 2.547810 1.533061 0.000000 10.214334 9.998423 5.182909 3.945828 2.594231 1.539046 0.000000 7.170037 6.944283 1.549259 2.543190 3.938161 5.078893 6.467896 0.000000 9.484171 9.283347 1.534312 2.551952 3.148623 4.574453 5.581465 2.524438 0.000000 10.388581 10.339283 6.449384 5.062031 3.924044 2.524443 1.534811 7.593123 6.917175 0.000000 10.729608 10.192972 5.563506 4.566968 3.136755 2.553465 1.535244 6.914392 6.041885 2.521306 0.000000 5.981243 5.513926 2.549673 3.088639 4.448392 5.352396 6.789177 1.497744 3.873760 7.792117 7.103126 0.000000 4.686644 4.491722 3.614792 3.724849 5.125927 5.720634 7.222646 2.519113 4.925313 8.008059 7.669010 1.341362 0.000000 3.622314 3.050705 4.869777 4.840952 6.083518 6.479636 7.923854 3.896567 6.273083 8.572816 8.241562 2.500329 1.464163 0.000000 4.424325 3.010537 5.250758 5.362735 6.405796 6.874236 8.195248 4.470839 6.709288 8.925824 8.232407 2.975177 2.549151 1.505625 0.000000 2.312154 2.420747 5.931976 5.711065 6.955129 7.136321 8.585245 4.923244 7.282843 9.037220 9.035534 3.675304 2.409151 1.355997 2.532704 0.000000 1.371097 1.211396 7.297177 7.014632 8.151998 8.195253 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3.052887 0.000000 6.836489 6.589215 2.157657 1.095747 2.149467 2.719096 4.199929 2.686857 3.483997 5.141197 4.720100 2.656515 3.053346 3.963836 4.464711 4.810913 6.042787 8.123350 8.275530 8.602658 2.512623 1.751957 0.000000 9.201257 8.643568 2.776186 2.152391 1.096060 2.168579 2.879959 4.169858 3.440401 4.303250 2.842800 4.519241 5.338727 6.170400 6.230850 7.169841 8.297559 10.411135 10.427053 10.609442 2.510945 3.060356 2.526680 0.000000 9.836953 9.636829 2.877544 2.171446 1.096039 2.153209 2.780179 4.325367 2.858603 4.166856 3.416106 5.123515 5.887192 6.970365 7.342854 7.844217 9.100287 11.126210 11.195625 11.409238 3.164855 2.497373 3.062157 1.754711 0.000000 8.088528 7.844347 4.211884 2.803180 2.161752 1.098740 2.160297 5.153192 5.143419 2.775997 2.788242 5.110806 5.329430 5.869136 6.182870 6.477003 7.415718 9.174992 8.926752 8.914915 4.332156 3.193511 2.524248 2.492614 3.059623 0.000000 8.659679 8.800528 4.200673 2.721835 2.150533 1.097468 2.155589 5.168870 4.720103 2.676813 3.485788 5.533044 5.739910 6.570813 7.189439 7.071880 8.165992 9.839831 9.685395 9.736368 4.685552 2.531516 2.946324 3.061502 2.528165 1.753823 0.000000 10.966463 10.829157 5.281331 4.183649 2.787577 2.144847 1.099039 6.650929 5.369723 2.144975 2.146324 7.195928 7.724090 8.573151 8.907783 9.266456 10.340076 12.114784 11.891074 11.854980 5.450635 4.334547 4.686535 3.183726 2.523868 3.051711 2.494279 0.000000 7.814434 7.494133 2.159917 3.477719 4.737797 6.008248 7.321311 1.098050 2.656368 8.529714 7.673690 2.120886 3.210568 4.497485 4.918809 5.567099 6.948268 9.199133 9.890619 10.591428 2.507891 3.758560 3.720300 4.851712 4.985300 6.138179 6.144023 7.424998 0.000000 7.000291 7.125107 2.172908 2.765808 4.243319 5.222163 6.658752 1.096339 2.801816 7.663161 7.325695 2.141156 2.649107 4.113094 4.997981 4.892381 6.357311 8.434411 9.048713 9.703434 3.059618 2.578977 2.973964 4.720282 4.540307 5.363419 5.078170 6.783242 1.760704 0.000000 10.272748 10.002504 2.188960 2.825934 2.845805 4.280831 5.026132 3.490627 1.092019 6.436791 5.399741 4.710770 5.774841 7.055899 7.392672 8.084193 9.458754 11.647522 11.984490 12.399935 2.496038 3.141046 3.842776 3.048520 2.269955 4.991682 4.540230 4.681907 3.667041 3.814940 0.000000 9.907286 9.613362 2.182285 3.505126 4.140846 5.611760 6.584391 2.742427 1.093975 7.960441 6.917055 4.101461 5.255500 6.589719 6.929796 7.662111 9.067300 11.307555 11.848237 12.419544 2.504017 3.771452 4.317235 4.259745 3.858441 6.128695 5.804401 6.359215 2.412268 3.133040 1.763823 0.000000 9.459013 9.518922 2.176224 2.807425 3.525130 4.751036 5.801188 2.802001 1.095706 7.004785 6.506677 4.236209 5.079018 6.501410 7.157065 7.359471 8.806634 10.882203 11.341410 11.854966 3.066009 2.574903 3.768244 4.091480 3.138173 5.392293 4.641549 5.510610 3.019226 2.634356 1.767236 1.769146 0.000000 11.434755 11.339609 7.334841 6.016388 4.758706 3.486524 2.184874 8.556673 7.694774 1.094066 2.760658 8.795429 9.064171 9.621262 9.911470 10.104672 10.929419 12.382939 11.869516 11.583429 7.448303 6.129411 6.154760 5.029409 4.862396 3.784359 3.691047 2.497018 9.454160 8.656123 7.103538 8.713479 7.806742 0.000000 9.792575 9.677444 6.677475 5.250308 4.262598 2.794683 2.177613 7.703248 7.361724 1.095738 2.790099 7.689973 7.789638 8.175815 8.464198 8.573218 9.297367 10.686158 10.133395 9.833952 6.786309 5.413779 5.097429 4.534535 4.745774 2.596492 3.031654 3.064807 8.684148 7.814603 6.983345 8.391587 7.504367 1.767850 0.000000 10.252422 10.440212 6.568014 5.123297 4.178673 2.763216 2.186025 7.614154 6.959517 1.094158 3.483852 7.890246 8.005154 8.636563 9.165983 8.989473 9.877948 11.256441 10.821475 10.615094 6.914469 4.972922 5.250437 4.791681 4.333481 3.124721 2.456645 2.496449 8.579622 7.526634 6.555592 8.038545 6.875285 1.769456 1.768463 0.000000 10.893302 10.244375 5.022456 4.290639 2.847399 2.842293 2.194439 6.449274 5.404894 3.486611 1.092594 6.727989 7.463773 8.116835 8.025858 9.040496 10.010537 11.981484 11.771191 11.750179 4.671271 4.997491 4.568345 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5.543499 7.780997 9.518463 8.892461 4.045954 3.472950 2.161366 1.084993 2.682378 2.678284 4.822813 5.285501 5.930853 6.081306 6.838429 5.365117 7.102487 8.278253 6.842147 7.944877 9.685634 5.988856 6.021914 8.443237 8.013258 8.218163 10.488811 8.955473 9.775102 8.756421 9.907988 8.227752 3.698350 4.324445 1.774102 0.000000 5.148359 3.729782 4.799088 4.802076 5.656159 6.098673 7.333484 4.336067 6.302607 8.097786 7.255722 2.925908 2.817366 2.140943 1.094630 3.240106 3.847380 6.138667 6.439596 6.930136 4.458153 5.479768 3.880108 5.371802 6.633737 5.374214 6.538093 8.080389 4.874353 4.987948 6.855540 6.601944 6.847424 9.044101 7.627891 8.431138 7.042733 8.284138 6.655623 2.391276 3.824646 1.759935 1.773844 0.000000 2.375432 3.296902 5.971152 5.671368 6.978484 7.107614 8.589802 4.920997 7.205451 8.978820 9.214870 3.916648 2.575381 2.105648 3.501211 1.084003 2.151495 3.817661 4.551426 5.391086 6.407981 5.540798 4.868225 7.351946 7.791643 6.543327 6.879081 9.202292 5.608744 4.649220 8.041073 7.632761 7.119888 10.065070 8.581602 8.801173 9.263767 10.267319 8.806427 4.561620 2.257665 4.128020 3.758920 4.126018 0.000000 2.083533 2.377332 9.831626 9.524852 10.618496 10.533895 11.840949 8.829043 11.215727 11.992298 12.186048 7.504418 6.315906 5.020941 5.308621 3.942405 2.536701 1.092529 2.102122 3.206130 9.971235 9.602581 8.537340 10.753900 11.584954 9.687905 10.467103 12.668306 9.372073 8.799319 11.994041 11.562041 11.296716 12.998171 11.292695 11.954659 12.341288 13.158453 11.480088 7.672937 6.442047 5.915914 4.555910 6.082841 4.322353 0.000000 2.019281 3.661541 10.147315 9.724168 10.863615 10.676135 12.007002 9.117460 11.434065 12.037264 12.560945 7.964222 6.660378 5.610856 6.304278 4.309097 3.226162 1.091038 2.104144 3.201024 10.469092 9.600530 8.803262 11.171626 11.765473 9.906115 10.426486 12.775480 9.724309 8.873477 12.238828 11.849055 11.345006 13.059741 11.388927 11.839663 12.794161 13.527420 11.937065 8.356808 6.490289 6.958228 5.766673 7.060295 4.238833 1.781555 0.000000 4.479484 4.898954 10.915448 10.045765 10.679226 10.008052 10.956362 10.419890 12.332885 10.586814 11.320118 9.220170 8.102932 6.993888 7.284442 6.028470 4.972091 3.722821 2.263858 1.062776 11.065719 10.082919 9.009857 10.871510 11.691770 9.031494 9.898187 11.917915 11.276141 10.359969 12.843779 12.990673 12.383913 11.423910 9.679821 10.538935 11.825222 12.079715 10.493641 9.410765 8.139911 8.273628 6.623585 7.489981 6.230663 4.225732 4.222237 0.000000 C18H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8994,.2055,-.9506;-4.5616,-.0831,1.2669;2.8293,-2.2763,-.1058;2.7926,-.7972,-.5273;3.979,.0438,-.0428;3.8235,1.5287,-.391;5.0313,2.4151,-.0386;1.5021,-2.988,-.4698;4.0132,-3.0295,-.7264;4.8262,3.8381,-.5758;5.3102,2.4472,1.4707;.3144,-2.458,.2729;-.76,-1.8931,-.2977;-1.9248,-1.3535,.4066;-1.943,-1.4218,1.9106;-2.9157,-.8185,-.3487;-4.167,-.2158,.1293;-6.1488,.8652,-.6586;-5.9733,2.2895,-.3949;-5.8444,3.466,-.1905;2.9356,-2.3138,.9878;2.73,-.7452,-1.6232;1.8679,-.3452,-.1514;4.0791,-.079,1.0418;4.912,-.3268,-.4827;2.9318,1.9287,.1111;3.629,1.6162,-1.4676;5.9131,1.9893,-.5377;1.6121,-4.0557,-.2384;1.338,-2.9151,-1.5513;4.9704,-2.5954,-.4301;4.0174,-4.0796,-.4199;3.9572,-3.0003,-1.8203;5.694,4.4709,-.3675;3.9533,4.3059,-.1069;4.6623,3.8368,-1.6576;5.5486,1.4573,1.8668;6.1538,3.1055,1.6985;4.4369,2.8252,2.0145;.3677,-2.5394,1.3564;-.7849,-1.8161,-1.383;-1.8641,-2.4636,2.2369;-2.8465,-.9892,2.3273;-1.0754,-.8924,2.317;-2.8069,-.8128,-1.4272;-6.6315,.3819,.194;-6.7583,.7165,-1.5512;-5.7239,4.5045,.0008; 0.3608529 0.1056726 0.0871663 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= 608 RedAO= T EigKep= 1.79D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 5.70D-07 NBFU= 607 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= 610 610 610 610 610 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.438502852704 -853.438502853 1 8.494999957258e+02 -4.832491656591e+03 1.705034997751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4524 278.47 0.0021 0.000 73 77 0.16671 74 77 -0.22361 75 77 0.63786 -853.274881639 2 Singlet-A 4.5897 270.14 0.9344 0.000 76 77 0.69603 3 Singlet-A 5.1490 240.79 0.0013 0.000 74 77 0.66233 75 77 0.23963 4 Singlet-A 5.4125 229.07 0.0032 0.000 73 77 0.68171 75 77 -0.15568 5 Singlet-A 5.8519 211.87 0.0297 0.000 72 77 0.44374 76 78 0.49043 76 81 -0.11669 6 Singlet-A 5.8762 210.99 0.0257 0.000 72 77 0.50931 76 78 -0.41692 76 79 -0.10852 76 81 0.13359 7 Singlet-A 6.0522 204.86 0.0013 0.000 76 78 -0.12314 76 79 0.48253 76 80 -0.34157 76 81 -0.29280 8 Singlet-A 6.0892 203.61 0.0055 0.000 71 77 0.62077 72 77 -0.13667 76 79 0.12004 76 82 0.10964 76 84 -0.19516 9 Singlet-A 6.1413 201.88 0.0601 0.000 68 77 -0.12061 69 77 -0.27007 70 77 0.56323 71 77 -0.11829 74 79 -0.10185 75 79 -0.11075 10 Singlet-A 6.1640 201.14 0.0029 0.000 70 77 -0.13351 74 78 -0.10395 74 79 -0.30804 74 81 -0.20666 74 82 -0.10303 75 79 -0.17379 75 81 -0.11543 76 79 0.25731 76 80 0.11608 76 81 0.36271 PT26116.100S 2024-09-17T10:36:45.000 -19.16949 -19.11071 -10.30370 -10.25581 -10.21167 -10.18963 -10.18316 -10.18297 -10.18283 -10.18068 -10.18019 -10.17371 -10.17296 -10.16648 -10.16555 -10.16528 -10.16381 -10.16320 -10.15696 -10.15658 -1.10743 -1.02231 -0.84786 -0.82911 -0.81199 -0.79672 -0.77529 -0.74894 -0.73439 -0.70369 -0.69169 -0.68459 -0.67883 -0.63203 -0.60827 -0.57791 -0.56873 -0.55919 -0.54509 -0.53907 -0.50764 -0.50108 -0.49675 -0.47950 -0.47231 -0.46756 -0.45527 -0.45109 -0.43737 -0.43546 -0.43288 -0.42337 -0.41831 -0.41711 -0.41323 -0.38772 -0.38637 -0.38376 -0.37802 -0.37665 -0.36796 -0.36495 -0.36174 -0.35355 -0.34739 -0.33335 -0.32737 -0.32319 -0.32046 -0.31977 -0.31717 -0.30583 -0.29411 -0.28326 -0.27849 -0.24380 -0.07209 -0.00342 0.00157 0.00592 0.00714 0.00862 0.01472 0.02081 0.02268 0.02402 0.02565 0.02712 0.03019 0.03861 0.03900 0.04395 0.04566 0.05230 0.05380 0.05563 0.05913 0.06102 0.06237 0.06596 0.07021 0.07357 0.07538 0.07891 0.08112 0.08676 0.08951 0.09165 0.09616 0.09860 0.09954 0.10131 0.10448 0.10582 0.11084 0.11413 0.11860 0.12143 0.12438 0.12654 0.13109 0.13428 0.13828 0.13963 0.14298 0.14649 0.15019 0.15418 0.15703 0.16020 0.16658 0.16782 0.16884 0.17008 0.17295 0.17674 0.17861 0.18147 0.18527 0.18791 0.18828 0.19356 0.19439 0.19534 0.19882 0.19914 0.20641 0.20657 0.21000 0.21156 0.21411 0.21627 0.22005 0.22172 0.22360 0.22623 0.22914 0.23031 0.23578 0.23706 0.24113 0.24304 0.24636 0.24902 0.24984 0.25557 0.25784 0.25874 0.26258 0.26525 0.27032 0.27187 0.27297 0.27994 0.28279 0.28554 0.28695 0.28937 0.29608 0.29934 0.30105 0.30674 0.30967 0.31538 0.31680 0.32065 0.32448 0.32549 0.33034 0.33578 0.34404 0.34727 0.35393 0.35986 0.36145 0.36666 0.37148 0.38484 0.39598 0.39687 0.40641 0.41140 0.41827 0.41915 0.42452 0.42680 0.43102 0.43760 0.45129 0.45803 0.46696 0.47620 0.48061 0.48358 0.48702 0.49902 0.50430 0.51100 0.51393 0.52278 0.52560 0.53070 0.53977 0.54718 0.54987 0.55611 0.56101 0.56449 0.57168 0.58596 0.58918 0.59117 0.60176 0.60318 0.60839 0.60989 0.62228 0.62526 0.63178 0.63479 0.63936 0.64157 0.64857 0.65064 0.65625 0.65835 0.66324 0.66698 0.67213 0.67844 0.67945 0.68203 0.68568 0.69028 0.69570 0.69629 0.70265 0.70727 0.70821 0.71014 0.71163 0.71782 0.72221 0.72722 0.73088 0.73721 0.74156 0.74480 0.74959 0.75826 0.75965 0.76266 0.76845 0.77529 0.78061 0.78969 0.79139 0.79713 0.81300 0.81590 0.82473 0.83299 0.83514 0.84214 0.85611 0.86472 0.87984 0.88706 0.91291 0.91681 0.92838 0.93659 0.95825 0.96181 0.97006 0.97742 0.98477 0.98884 1.01100 1.01536 1.02423 1.03275 1.04357 1.04678 1.05689 1.06348 1.07326 1.08762 1.10223 1.10841 1.11649 1.12025 1.13051 1.14012 1.14565 1.14904 1.16372 1.17504 1.18372 1.18883 1.19713 1.21199 1.21833 1.22437 1.24470 1.24640 1.26269 1.27135 1.28014 1.31108 1.31936 1.32443 1.33737 1.37303 1.38866 1.39892 1.40630 1.41105 1.43279 1.43866 1.44638 1.45572 1.46028 1.46615 1.46846 1.47335 1.48202 1.48653 1.49152 1.50064 1.50858 1.51144 1.52252 1.53748 1.54375 1.55309 1.55514 1.55806 1.56545 1.57072 1.57679 1.58666 1.59089 1.60064 1.60300 1.60637 1.60774 1.61496 1.61905 1.62539 1.63343 1.63839 1.63936 1.64905 1.65055 1.66602 1.67412 1.68032 1.68273 1.68942 1.69254 1.69902 1.71159 1.72190 1.72682 1.73696 1.74127 1.74550 1.75484 1.75894 1.76213 1.76746 1.77827 1.78054 1.78674 1.79125 1.79775 1.80364 1.80611 1.80986 1.83373 1.83523 1.85385 1.85538 1.86574 1.87352 1.91137 1.91263 1.92133 1.94075 1.94991 1.95702 1.96146 1.97212 1.98256 2.00246 2.01277 2.02230 2.02332 2.03994 2.04761 2.06067 2.06875 2.06939 2.08762 2.09999 2.11138 2.12110 2.12879 2.13046 2.15002 2.15576 2.17569 2.18248 2.19455 2.20738 2.22447 2.23289 2.24261 2.27268 2.27624 2.28952 2.29819 2.31813 2.33042 2.34252 2.35917 2.36404 2.36900 2.38141 2.39547 2.41546 2.43019 2.43723 2.44605 2.44742 2.45111 2.47033 2.47829 2.49191 2.49321 2.49588 2.50949 2.51631 2.51846 2.52210 2.52958 2.53561 2.54263 2.54323 2.55878 2.56939 2.57666 2.58002 2.58771 2.59266 2.59893 2.60301 2.60866 2.62105 2.62236 2.62508 2.63463 2.65357 2.65870 2.66606 2.67209 2.67761 2.68489 2.70107 2.70856 2.71185 2.71452 2.74004 2.74364 2.74507 2.75614 2.76238 2.76949 2.77406 2.78938 2.80060 2.80520 2.81558 2.82253 2.83277 2.84214 2.85299 2.85850 2.87475 2.89185 2.90754 2.91764 2.92170 2.93788 2.94591 2.95019 2.95723 2.96868 2.98784 2.99981 3.00194 3.00685 3.00875 3.01302 3.01825 3.02873 3.03763 3.05864 3.08232 3.10744 3.13149 3.14587 3.15509 3.17466 3.19097 3.21687 3.23895 3.25567 3.32076 3.33129 3.34744 3.38014 3.39972 3.40992 3.50192 3.52263 3.52665 3.57054 3.62323 3.66283 3.67783 3.77357 3.78523 3.79388 3.79755 3.79816 3.80699 3.82072 3.83024 3.85000 3.85192 3.86163 3.86532 3.88278 3.91768 3.98560 3.99461 3.99764 4.07343 4.11053 4.13810 4.18113 4.20041 4.23448 4.29971 4.30129 4.32904 4.40086 4.41710 4.51476 5.02875 5.08281 5.25808 5.37219 5.66485 5.86235 23.55105 23.66728 23.80177 23.83000 23.83571 23.87069 23.88692 23.89528 23.90269 23.92201 23.93885 23.96941 23.97354 23.97709 23.97745 24.17019 24.23566 25.13464 49.90013 50.02953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.001130 -0.266482 0.409655 -0.259791 -0.421603 -0.398598 0.291910 -0.512129 -0.674742 -0.610725 -0.575166 -0.041721 0.093471 0.816278 -0.875039 -0.350757 -0.305296 -0.491582 1.453363 -1.335609 0.131415 0.142202 0.163641 0.135474 0.133834 0.144439 0.138170 0.125416 0.151759 0.142141 0.145339 0.133569 0.146348 0.134227 0.137210 0.133742 0.137170 0.132768 0.137837 0.129922 0.104728 0.157269 0.187980 0.152845 0.132979 0.202275 0.181053 0.157679 -0.00000 2.2260 -1.0234 -0.9100 2.6136 -127.3762 -120.9938 -128.1111 -2.6837 6.3974 -0.3539 -1.8825 4.4999 -2.6174 -2.6837 6.3974 -0.3539 -48.0756 27.1670 -4.4330 -29.0244 1.4904 -43.2715 6.4668 -11.1082 11.9651 -4.0354 -12309.1827 -3476.5497 -724.7104 68.9325 231.1390 -234.7840 8.3692 2.1273 -6.3033 -2646.7086 -2337.5213 -747.2880 9.4438 -25.7177 21.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Kinoprene CONF81gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-853.4385029 RMSD=4.088e-09 PG=C01 [X(C18H28O2)] 0 3.9390034955 -2.2866437417 1.6327113584 0 3.5950078242 -2.7850908521 -0.546204506 0 -3.7553219352 -0.1343231165 -0.0316908976 0 -2.8889852976 1.1200053479 0.1751470996 0 -3.3479446937 2.3593530737 -0.601469327 0 -2.3781745168 3.536851862 -0.4487609628 0 -2.8342336607 4.8516595759 -1.1059916542 0 -3.1016099846 -1.3730465599 0.6304482548 0 -5.1828023452 0.0497560335 0.4998424397 0 -1.8681664656 5.9905643037 -0.7520763738 0 -2.9760916043 4.7234461427 -2.6292816809 0 -1.7946592172 -1.7636573711 0.0119510267 0 -0.6178906026 -1.7931216571 0.6550671468 0 0.6741402321 -2.1553157852 0.06919677 0 0.7160958589 -2.529217827 -1.3886585542 0 1.7573700881 -2.1241846083 0.884287444 0 3.146479428 -2.4375870859 0.5240957932 0 5.3512404677 -2.5148937983 1.4459965905 0 6.0433203354 -1.3267663913 0.958004218 0 6.62754431 -0.3514730082 0.570475913 0 -3.8152506627 -0.3295701496 -1.1119451207 0 -2.8564270382 1.3519098974 1.2488600186 0 -1.8576229792 0.8891196104 -0.1140663415 0 -3.4524651303 2.0938870188 -1.6597462251 0 -4.3418371768 2.6733413605 -0.2625132643 0 -1.3982073451 3.2567339544 -0.8591606092 0 -2.2167401806 3.7195103342 0.6212905091 0 -3.820910879 5.1049729777 -0.693455452 0 -3.798266289 -2.2169106465 0.5394711275 0 -2.973563256 -1.1841048261 1.7027658916 0 -5.6986532188 0.8726377915 0.0005736768 0 -5.7798365958 -0.8544794903 0.3492089814 0 -5.1687085448 0.266596394 1.573785445 0 -2.2001904585 6.9412060119 -1.1798851872 0 -0.8657953862 5.7822025748 -1.1425620986 0 -1.7832420628 6.1201248362 0.3310599913 0 -3.72508706 3.9799584823 -2.912114358 0 -3.2727456985 5.6769909124 -3.0760275088 0 -2.0219498786 4.4273047135 -3.0800958026 0 -1.8372469757 -2.0217827926 -1.0439236671 0 -0.6011405869 -1.5223237185 1.7090335629 0 0.0639352905 -3.3891637371 -1.571325462 0 1.720804736 -2.7722370269 -1.7183728762 0 0.3332409679 -1.7024343657 -1.995343153 0 1.6243609009 -1.8372945141 1.9211411129 0 5.5027741755 -3.34810943 0.7557723805 0 5.7223878913 -2.7917304941 2.4339115527 0 7.1382083609 0.5108629562 0.2167932267 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H28O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.939,-2.2866,1.6327;3.595,-2.7851,-.5462;-3.7553,-.1343,-.0317;-2.889,1.12,.1751;-3.3479,2.3594,-.6015;-2.3782,3.5369,-.4488;-2.8342,4.8517,-1.106;-3.1016,-1.373,.6304;-5.1828,.0498,.4998;-1.8682,5.9906,-.7521;-2.9761,4.7234,-2.6293;-1.7947,-1.7637,.012;-.6179,-1.7931,.6551;.6741,-2.1553,.0692;.7161,-2.5292,-1.3887;1.7574,-2.1242,.8843;3.1465,-2.4376,.5241;5.3512,-2.5149,1.446;6.0433,-1.3268,.958;6.6275,-.3515,.5705;-3.8153,-.3296,-1.1119;-2.8564,1.3519,1.2489;-1.8576,.8891,-.1141;-3.4525,2.0939,-1.6597;-4.3418,2.6733,-.2625;-1.3982,3.2567,-.8592;-2.2167,3.7195,.6213;-3.8209,5.105,-.6935;-3.7983,-2.2169,.5395;-2.9736,-1.1841,1.7028;-5.6987,.8726,.0006;-5.7798,-.8545,.3492;-5.1687,.2666,1.5738;-2.2002,6.9412,-1.1799;-.8658,5.7822,-1.1426;-1.7832,6.1201,.3311;-3.7251,3.98,-2.9121;-3.2727,5.677,-3.076;-2.0219,4.4273,-3.0801;-1.8372,-2.0218,-1.0439;-.6011,-1.5223,1.709;.0639,-3.3892,-1.5713;1.7208,-2.7722,-1.7184;.3332,-1.7024,-1.9953;1.6244,-1.8373,1.9211;5.5028,-3.3481,.7558;5.7224,-2.7917,2.4339;7.1382,.5109,.2168; 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 Kinoprene CONF81 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1152 A 1032 A 1032 1468 1152 76 76 1424.5615808076 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434205461 0.000000 2.261517 0.000000 8.161211 7.830622 0.000000 7.768602 7.603439 1.538396 0.000000 8.926167 8.641351 2.590178 1.532893 0.000000 8.840383 8.698009 3.943096 2.547810 1.533061 0.000000 10.214334 9.998423 5.182909 3.945828 2.594231 1.539046 0.000000 7.170037 6.944283 1.549259 2.543190 3.938161 5.078893 6.467896 0.000000 9.484171 9.283347 1.534312 2.551952 3.148623 4.574453 5.581465 2.524438 0.000000 10.388581 10.339283 6.449384 5.062031 3.924044 2.524443 1.534811 7.593123 6.917175 0.000000 10.729608 10.192972 5.563506 4.566968 3.136755 2.553465 1.535244 6.914392 6.041885 2.521306 0.000000 5.981243 5.513926 2.549673 3.088639 4.448392 5.352396 6.789177 1.497744 3.873760 7.792117 7.103126 0.000000 4.686644 4.491722 3.614792 3.724849 5.125927 5.720634 7.222646 2.519113 4.925313 8.008059 7.669010 1.341362 0.000000 3.622314 3.050705 4.869777 4.840952 6.083518 6.479636 7.923854 3.896567 6.273083 8.572816 8.241562 2.500329 1.464163 0.000000 4.424325 3.010537 5.250758 5.362735 6.405796 6.874236 8.195248 4.470839 6.709288 8.925824 8.232407 2.975177 2.549151 1.505625 0.000000 2.312154 2.420747 5.931976 5.711065 6.955129 7.136321 8.585245 4.923244 7.282843 9.037220 9.035534 3.675304 2.409151 1.355997 2.532704 0.000000 1.371097 1.211396 7.297177 7.014632 8.151998 8.195253 9.568659 6.339020 8.692779 9.889845 9.935294 5.013115 3.821383 2.529639 3.094154 1.468872 0.000000 1.442697 2.669499 9.527862 9.095541 10.179697 9.997879 11.304014 8.568525 10.882954 11.370760 11.762054 7.326986 6.064408 4.888777 5.433235 3.658425 2.390993 0.000000 2.409304 3.222358 9.920424 9.294388 10.208589 9.826258 11.011085 9.150912 11.319477 10.911431 11.437809 7.906947 6.684384 5.504958 5.944076 4.360124 3.132712 1.459026 0.000000 3.478718 4.045460 10.402580 9.637732 10.403481 9.862093 10.927414 9.782824 11.817371 10.683992 11.323563 8.558021 7.387952 6.240845 6.597424 5.192262 4.058551 2.660052 1.201122 0.000000 8.455278 7.826977 1.099392 2.148451 2.776557 4.177825 5.273288 2.152687 2.147544 6.623046 5.342235 2.720761 3.935407 4.988294 5.044613 6.185442 7.455605 9.764388 10.122772 10.577475 0.000000 7.717791 7.871343 2.157941 1.098954 2.163389 2.807955 4.218301 2.804984 2.769233 5.147574 5.140191 3.516256 3.905747 5.114405 5.897676 5.788201 7.135857 9.075067 9.298678 9.659577 3.052887 0.000000 6.836489 6.589215 2.157657 1.095747 2.149467 2.719096 4.199929 2.686857 3.483997 5.141197 4.720100 2.656515 3.053346 3.963836 4.464711 4.810913 6.042787 8.123350 8.275530 8.602658 2.512623 1.751957 0.000000 9.201257 8.643568 2.776186 2.152391 1.096060 2.168579 2.879959 4.169858 3.440401 4.303250 2.842800 4.519241 5.338727 6.170400 6.230850 7.169841 8.297559 10.411135 10.427053 10.609442 2.510945 3.060356 2.526680 0.000000 9.836953 9.636829 2.877544 2.171446 1.096039 2.153209 2.780179 4.325367 2.858603 4.166856 3.416106 5.123515 5.887192 6.970365 7.342854 7.844217 9.100287 11.126210 11.195625 11.409238 3.164855 2.497373 3.062157 1.754711 0.000000 8.088528 7.844347 4.211884 2.803180 2.161752 1.098740 2.160297 5.153192 5.143419 2.775997 2.788242 5.110806 5.329430 5.869136 6.182870 6.477003 7.415718 9.174992 8.926752 8.914915 4.332156 3.193511 2.524248 2.492614 3.059623 0.000000 8.659679 8.800528 4.200673 2.721835 2.150533 1.097468 2.155589 5.168870 4.720103 2.676813 3.485788 5.533044 5.739910 6.570813 7.189439 7.071880 8.165992 9.839831 9.685395 9.736368 4.685552 2.531516 2.946324 3.061502 2.528165 1.753823 0.000000 10.966463 10.829157 5.281331 4.183649 2.787577 2.144847 1.099039 6.650929 5.369723 2.144975 2.146324 7.195928 7.724090 8.573151 8.907783 9.266456 10.340076 12.114784 11.891074 11.854980 5.450635 4.334547 4.686535 3.183726 2.523868 3.051711 2.494279 0.000000 7.814434 7.494133 2.159917 3.477719 4.737797 6.008248 7.321311 1.098050 2.656368 8.529714 7.673690 2.120886 3.210568 4.497485 4.918809 5.567099 6.948268 9.199133 9.890619 10.591428 2.507891 3.758560 3.720300 4.851712 4.985300 6.138179 6.144023 7.424998 0.000000 7.000291 7.125107 2.172908 2.765808 4.243319 5.222163 6.658752 1.096339 2.801816 7.663161 7.325695 2.141156 2.649107 4.113094 4.997981 4.892381 6.357311 8.434411 9.048713 9.703434 3.059618 2.578977 2.973964 4.720282 4.540307 5.363419 5.078170 6.783242 1.760704 0.000000 10.272748 10.002504 2.188960 2.825934 2.845805 4.280831 5.026132 3.490627 1.092019 6.436791 5.399741 4.710770 5.774841 7.055899 7.392672 8.084193 9.458754 11.647522 11.984490 12.399935 2.496038 3.141046 3.842776 3.048520 2.269955 4.991682 4.540230 4.681907 3.667041 3.814940 0.000000 9.907286 9.613362 2.182285 3.505126 4.140846 5.611760 6.584391 2.742427 1.093975 7.960441 6.917055 4.101461 5.255500 6.589719 6.929796 7.662111 9.067300 11.307555 11.848237 12.419544 2.504017 3.771452 4.317235 4.259745 3.858441 6.128695 5.804401 6.359215 2.412268 3.133040 1.763823 0.000000 9.459013 9.518922 2.176224 2.807425 3.525130 4.751036 5.801188 2.802001 1.095706 7.004785 6.506677 4.236209 5.079018 6.501410 7.157065 7.359471 8.806634 10.882203 11.341410 11.854966 3.066009 2.574903 3.768244 4.091480 3.138173 5.392293 4.641549 5.510610 3.019226 2.634356 1.767236 1.769146 0.000000 11.434755 11.339609 7.334841 6.016388 4.758706 3.486524 2.184874 8.556673 7.694774 1.094066 2.760658 8.795429 9.064171 9.621262 9.911470 10.104672 10.929419 12.382939 11.869516 11.583429 7.448303 6.129411 6.154760 5.029409 4.862396 3.784359 3.691047 2.497018 9.454160 8.656123 7.103538 8.713479 7.806742 0.000000 9.792575 9.677444 6.677475 5.250308 4.262598 2.794683 2.177613 7.703248 7.361724 1.095738 2.790099 7.689973 7.789638 8.175815 8.464198 8.573218 9.297367 10.686158 10.133395 9.833952 6.786309 5.413779 5.097429 4.534535 4.745774 2.596492 3.031654 3.064807 8.684148 7.814603 6.983345 8.391587 7.504367 1.767850 0.000000 10.252422 10.440212 6.568014 5.123297 4.178673 2.763216 2.186025 7.614154 6.959517 1.094158 3.483852 7.890246 8.005154 8.636563 9.165983 8.989473 9.877948 11.256441 10.821475 10.615094 6.914469 4.972922 5.250437 4.791681 4.333481 3.124721 2.456645 2.496449 8.579622 7.526634 6.555592 8.038545 6.875285 1.769456 1.768463 0.000000 10.893302 10.244375 5.022456 4.290639 2.847399 2.842293 2.194439 6.449274 5.404894 3.486611 1.092594 6.727989 7.463773 8.116835 8.025858 9.040496 10.010537 11.981484 11.771191 11.750179 4.671271 4.997491 4.568345 2.280354 3.017949 3.186227 3.850700 2.489435 7.093658 6.966309 4.694055 6.183043 5.999700 3.754319 3.815095 4.343875 0.000000 11.730346 11.188068 6.578164 5.611018 4.139543 3.504709 2.180483 7.966824 6.935484 2.733481 1.093999 8.190458 8.761958 9.317477 9.279005 10.091804 10.955077 12.725125 12.333496 12.151342 6.342768 6.130603 5.805127 3.857044 4.252144 3.779687 4.314747 2.510844 8.698372 8.366661 6.199380 7.789599 7.381585 2.518724 3.089137 3.744761 1.763916 0.000000 10.140050 9.486278 5.753764 4.720867 3.489739 2.800665 2.176458 6.969783 6.478416 2.808399 1.096047 6.923903 7.390300 7.779321 7.664924 8.539415 9.318240 11.092501 10.698793 10.534569 5.451367 5.375338 4.619858 3.083603 4.049325 2.586860 3.773483 3.064563 7.771883 7.434329 5.970287 7.333423 6.990865 3.156306 2.631820 3.815574 1.768902 1.768113 0.000000 6.371781 5.508154 2.875088 3.530314 4.655354 5.616515 6.945649 2.196132 4.226964 8.017720 7.021997 1.087802 2.103731 2.750261 2.626003 4.080411 5.241098 7.623465 8.160521 8.777751 2.603979 4.204449 3.055880 4.463956 5.378454 5.299965 5.989942 7.405970 2.528005 3.088239 4.937520 4.341363 4.815363 8.971365 7.864835 8.257370 6.563153 8.090811 6.765415 0.000000 4.604663 4.928320 3.860768 3.816929 5.286849 5.780068 7.317017 2.727266 4.992515 8.006616 7.966870 2.088736 1.088328 2.171655 3.513495 2.570022 4.035646 6.040300 6.689630 7.410876 4.439717 3.682295 3.273759 5.705761 5.956796 5.483642 5.591974 7.749835 3.474470 2.396418 5.885517 5.395742 4.907260 9.084831 7.845874 7.855138 7.835123 9.047896 7.768690 3.058789 0.000000 5.147578 3.726158 5.248923 5.665908 6.754775 7.429249 8.747976 4.351231 6.606373 9.611633 8.727856 2.933157 2.822953 2.141505 1.094618 3.240051 3.846865 6.150136 6.812051 7.542933 4.961877 6.241774 4.911181 6.514348 7.607745 6.842002 7.780893 9.381527 4.554804 4.980799 7.337659 6.653025 7.115959 10.582818 9.228337 9.872067 8.393948 9.777153 8.229489 2.400495 3.832515 0.000000 4.047959 2.210607 6.308046 6.323380 7.298829 7.630082 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8.041073 7.632761 7.119888 10.065070 8.581602 8.801173 9.263767 10.267319 8.806427 4.561620 2.257665 4.128020 3.758920 4.126018 0.000000 2.083533 2.377332 9.831626 9.524852 10.618496 10.533895 11.840949 8.829043 11.215727 11.992298 12.186048 7.504418 6.315906 5.020941 5.308621 3.942405 2.536701 1.092529 2.102122 3.206130 9.971235 9.602581 8.537340 10.753900 11.584954 9.687905 10.467103 12.668306 9.372073 8.799319 11.994041 11.562041 11.296716 12.998171 11.292695 11.954659 12.341288 13.158453 11.480088 7.672937 6.442047 5.915914 4.555910 6.082841 4.322353 0.000000 2.019281 3.661541 10.147315 9.724168 10.863615 10.676135 12.007002 9.117460 11.434065 12.037264 12.560945 7.964222 6.660378 5.610856 6.304278 4.309097 3.226162 1.091038 2.104144 3.201024 10.469092 9.600530 8.803262 11.171626 11.765473 9.906115 10.426486 12.775480 9.724309 8.873477 12.238828 11.849055 11.345006 13.059741 11.388927 11.839663 12.794161 13.527420 11.937065 8.356808 6.490289 6.958228 5.766673 7.060295 4.238833 1.781555 0.000000 4.479484 4.898954 10.915448 10.045765 10.679226 10.008052 10.956362 10.419890 12.332885 10.586814 11.320118 9.220170 8.102932 6.993888 7.284442 6.028470 4.972091 3.722821 2.263858 1.062776 11.065719 10.082919 9.009857 10.871510 11.691770 9.031494 9.898187 11.917915 11.276141 10.359969 12.843779 12.990673 12.383913 11.423910 9.679821 10.538935 11.825222 12.079715 10.493641 9.410765 8.139911 8.273628 6.623585 7.489981 6.230663 4.225732 4.222237 0.000000 C18H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8994,.2055,-.9506;-4.5616,-.0831,1.2669;2.8293,-2.2763,-.1058;2.7926,-.7972,-.5273;3.979,.0438,-.0428;3.8235,1.5287,-.391;5.0313,2.4151,-.0386;1.5021,-2.988,-.4698;4.0132,-3.0295,-.7264;4.8262,3.8381,-.5758;5.3102,2.4472,1.4707;.3144,-2.458,.2729;-.76,-1.8931,-.2977;-1.9248,-1.3535,.4066;-1.943,-1.4218,1.9106;-2.9157,-.8185,-.3487;-4.167,-.2158,.1293;-6.1488,.8652,-.6586;-5.9733,2.2895,-.3949;-5.8444,3.466,-.1905;2.9356,-2.3138,.9878;2.73,-.7452,-1.6232;1.8679,-.3452,-.1514;4.0791,-.079,1.0418;4.912,-.3268,-.4827;2.9318,1.9287,.1111;3.629,1.6162,-1.4676;5.9131,1.9893,-.5377;1.6121,-4.0557,-.2384;1.338,-2.9151,-1.5513;4.9704,-2.5954,-.4301;4.0174,-4.0796,-.4199;3.9572,-3.0003,-1.8203;5.694,4.4709,-.3675;3.9533,4.3059,-.1069;4.6623,3.8368,-1.6576;5.5486,1.4573,1.8668;6.1538,3.1055,1.6985;4.4369,2.8252,2.0145;.3677,-2.5394,1.3564;-.7849,-1.8161,-1.383;-1.8641,-2.4636,2.2369;-2.8465,-.9892,2.3273;-1.0754,-.8924,2.317;-2.8069,-.8128,-1.4272;-6.6315,.3819,.194;-6.7583,.7165,-1.5512;-5.7239,4.5045,.0008; 0.3608529 0.1056726 0.0871663 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= 1032 RedAO= T EigKep= 1.12D-06 NBF= 1032 NBsUse= 1031 1.00D-06 EigRej= 3.82D-07 NBFU= 1031 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= 1084 1084 1084 1084 1084 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.445627296046 -853.494072911527 -0.048445615481 -853.494091211182 -0.000018299655 -853.494254201893 -0.000162990711 -853.494276133044 -0.000021931151 -853.494282483631 -0.000006350587 -853.494282902386 -0.000000418755 -853.494282935504 -0.000000033118 -853.494282937467 -0.000000001963 -853.494282937712 -0.000000000245 -853.494282937681 0.000000000031 -853.494282938 11 8.492729922209e+02 -4.832522271548e+03 1.705236836128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412903154 LenY= 1411574898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.62748 1.63203 1.64091 1.65133 1.65386 1.65864 1.66291 1.67321 1.68755 1.69047 1.69360 1.70659 1.70822 1.71762 1.72759 1.73694 1.73889 1.74806 1.75754 1.76407 1.77185 1.77697 1.78191 1.78628 1.78813 1.80268 1.81651 1.81942 1.83211 1.84295 1.85044 1.85786 1.87049 1.87479 1.89062 1.90856 1.91710 1.92315 1.92859 1.93340 1.94263 1.95399 1.96151 1.96378 1.96888 1.97106 1.97648 1.98543 1.99123 1.99957 2.00325 2.01795 2.02645 2.03691 2.03829 2.04825 2.05983 2.06739 2.08049 2.08358 2.09544 2.09961 2.10909 2.12681 2.13180 2.13670 2.14133 2.14571 2.15488 2.16218 2.18668 2.19441 2.20345 2.21190 2.21887 2.23461 2.23786 2.24864 2.26486 2.27071 2.28250 2.29917 2.31188 2.32507 2.33840 2.35779 2.37029 2.38226 2.39798 2.41417 2.43107 2.43331 2.44373 2.45592 2.45652 2.47666 2.48799 2.48952 2.51566 2.52394 2.53752 2.55835 2.57706 2.62186 2.64183 2.68001 2.68228 2.69612 2.69817 2.71724 2.72022 2.72670 2.74406 2.74786 2.75814 2.76190 2.76665 2.77734 2.78169 2.79375 2.79811 2.80172 2.80394 2.81397 2.82405 2.83085 2.83265 2.83708 2.84760 2.85380 2.86954 2.87718 2.88360 2.89127 2.89629 2.90001 2.90341 2.91010 2.91617 2.92988 2.93384 2.93454 2.94977 2.95314 2.95856 2.97144 2.97742 2.98120 2.99249 2.99835 3.00898 3.01996 3.02118 3.02467 3.03340 3.03762 3.04806 3.05681 3.06787 3.07277 3.07668 3.08499 3.08963 3.09560 3.10240 3.10443 3.11064 3.11681 3.12220 3.13613 3.14185 3.14487 3.14878 3.15310 3.15693 3.16500 3.17217 3.17670 3.18431 3.18774 3.19622 3.20085 3.20587 3.21139 3.21843 3.22597 3.23224 3.23409 3.24239 3.24367 3.24805 3.25297 3.26210 3.27439 3.27801 3.28004 3.28892 3.29015 3.30199 3.31080 3.31407 3.32114 3.33032 3.34048 3.34103 3.35262 3.36054 3.36660 3.37283 3.37789 3.38041 3.39570 3.40388 3.41731 3.42150 3.42877 3.44414 3.45149 3.45878 3.46738 3.47884 3.49661 3.50843 3.52213 3.53865 3.55262 3.56089 3.56745 3.57881 3.58753 3.58960 3.61798 3.62777 3.63310 3.64473 3.65329 3.66336 3.67270 3.67478 3.68482 3.69110 3.69705 3.70386 3.71178 3.71690 3.73353 3.74794 3.76073 3.77988 3.78463 3.79794 3.80554 3.81993 3.82841 3.83690 3.83901 3.85388 3.85513 3.87431 3.88450 3.89883 3.90020 3.91062 3.91789 3.93478 3.93778 3.94780 3.95187 3.96552 3.96701 3.97516 3.98832 3.99342 4.01509 4.03077 4.04278 4.06388 4.07377 4.08938 4.10604 4.12727 4.13721 4.13975 4.16417 4.17488 4.19011 4.20663 4.22046 4.23459 4.24426 4.25398 4.26309 4.27176 4.28717 4.29639 4.29966 4.30437 4.32083 4.32933 4.33000 4.33698 4.34336 4.34523 4.35193 4.35925 4.36170 4.36833 4.37527 4.38218 4.38788 4.39124 4.39401 4.40140 4.40798 4.41576 4.41867 4.43008 4.43427 4.44874 4.46044 4.47349 4.48614 4.49874 4.51045 4.52040 4.52768 4.53142 4.53608 4.53966 4.54779 4.55575 4.56726 4.57116 4.58440 4.58655 4.59379 4.59595 4.60085 4.61396 4.61968 4.62497 4.62692 4.64126 4.64201 4.65538 4.67021 4.67971 4.69555 4.70322 4.71108 4.72298 4.73993 4.74931 4.76437 4.77134 4.78410 4.78625 4.79391 4.80552 4.81362 4.82752 4.83975 4.85386 4.87384 4.90629 4.93346 4.94767 4.95813 4.97035 4.99372 5.07401 5.09401 5.11801 5.15021 5.20764 5.21174 5.25107 5.27235 5.32454 5.35278 5.37226 5.39803 5.39916 5.44473 5.46318 5.47041 5.50485 5.50844 5.53721 5.54145 5.56335 5.57958 5.60290 5.60768 5.62415 5.67623 5.67922 5.69598 5.70912 5.72754 5.76718 5.77577 5.77952 5.79738 5.80363 5.81904 5.82305 5.82537 5.83286 5.83707 5.85595 5.86021 5.88659 5.89257 5.89839 5.91416 5.95870 5.97433 5.99654 6.03284 6.09972 6.20412 6.32763 6.35804 6.40984 6.58432 6.94586 6.99427 7.00181 7.02728 7.09350 7.12276 7.12571 7.13726 7.15335 7.15984 7.17345 7.18531 7.19029 7.20595 7.23185 7.25760 7.27257 7.28961 7.29932 7.30208 7.30503 7.32409 7.32907 7.33258 7.35576 7.36078 7.36843 7.37709 7.37806 7.39489 7.39637 7.40582 7.44146 7.44904 7.49835 7.50662 7.51496 7.52150 7.55912 7.58520 7.59886 7.62135 7.63242 7.64815 7.65922 7.67902 7.71158 7.72679 7.75516 7.76347 7.77895 7.78625 7.81175 7.82119 7.86391 7.87933 7.93113 7.94760 7.95163 7.97286 7.98525 8.01139 8.02393 8.02805 8.06220 8.07662 8.08786 8.09483 8.14685 8.15643 8.17568 8.18661 8.23399 8.27254 8.29060 8.29899 8.33532 8.36799 8.38759 8.39550 8.40961 8.44933 8.48216 8.49239 8.51866 8.54003 8.63417 8.68132 8.71537 8.75975 8.80675 8.86235 14.39842 14.41487 14.46306 14.51963 14.54451 14.69641 14.80966 14.94231 15.08387 15.19814 23.96633 24.22334 24.26005 24.32043 24.36436 24.39600 24.42996 24.46114 24.50739 24.52384 24.53617 24.53948 24.61545 24.65784 25.10671 25.64111 25.73998 27.03605 50.21442 50.50234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.567445 -0.719327 -0.194242 -0.414067 -0.258264 -0.412425 0.036510 0.037994 -0.485136 -0.430044 -0.528768 -0.203268 -0.255184 0.712214 -0.699482 -0.310964 0.670446 -0.233547 0.258167 -0.226520 0.132957 0.151329 0.180122 0.142095 0.137196 0.155298 0.134928 0.120965 0.139428 0.133344 0.148848 0.140235 0.148282 0.137361 0.148048 0.140116 0.150291 0.140915 0.148548 0.132760 0.118000 0.170886 0.193312 0.170264 0.122626 0.190989 0.166312 0.227895 -0.00000 2.2568 -1.0431 -0.9385 2.6574 -127.5760 -120.9714 -127.8004 -2.4546 6.4657 -0.2974 -2.1267 4.4779 -2.3512 -2.4546 6.4657 -0.2974 -43.7906 25.6838 -4.3678 -28.5109 -0.2053 -43.5586 5.4408 -10.9754 11.9350 -4.2862 -12325.7712 -3478.6880 -723.9869 78.2428 227.9143 -228.1358 9.0040 2.3248 -6.2425 -2650.9118 -2329.6698 -746.7255 10.5835 -25.7116 21.3768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Kinoprene CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-853.4942829 RMSD=4.767e-09 Dipole=-0.9769854,0.2423892,0.2825279 Quadrupole=1.4210415,-1.0884129,-0.3326286,3.828652,3.475871,-2.5316768 PG=C01 [X(C18H28O2)] 0 3.9390034955 -2.2866437417 1.6327113584 0 3.5950078242 -2.7850908521 -0.546204506 0 -3.7553219352 -0.1343231165 -0.0316908976 0 -2.8889852976 1.1200053479 0.1751470996 0 -3.3479446937 2.3593530737 -0.601469327 0 -2.3781745168 3.536851862 -0.4487609628 0 -2.8342336607 4.8516595759 -1.1059916542 0 -3.1016099846 -1.3730465599 0.6304482548 0 -5.1828023452 0.0497560335 0.4998424397 0 -1.8681664656 5.9905643037 -0.7520763738 0 -2.9760916043 4.7234461427 -2.6292816809 0 -1.7946592172 -1.7636573711 0.0119510267 0 -0.6178906026 -1.7931216571 0.6550671468 0 0.6741402321 -2.1553157852 0.06919677 0 0.7160958589 -2.529217827 -1.3886585542 0 1.7573700881 -2.1241846083 0.884287444 0 3.146479428 -2.4375870859 0.5240957932 0 5.3512404677 -2.5148937983 1.4459965905 0 6.0433203354 -1.3267663913 0.958004218 0 6.62754431 -0.3514730082 0.570475913 0 -3.8152506627 -0.3295701496 -1.1119451207 0 -2.8564270382 1.3519098974 1.2488600186 0 -1.8576229792 0.8891196104 -0.1140663415 0 -3.4524651303 2.0938870188 -1.6597462251 0 -4.3418371768 2.6733413605 -0.2625132643 0 -1.3982073451 3.2567339544 -0.8591606092 0 -2.2167401806 3.7195103342 0.6212905091 0 -3.820910879 5.1049729777 -0.693455452 0 -3.798266289 -2.2169106465 0.5394711275 0 -2.973563256 -1.1841048261 1.7027658916 0 -5.6986532188 0.8726377915 0.0005736768 0 -5.7798365958 -0.8544794903 0.3492089814 0 -5.1687085448 0.266596394 1.573785445 0 -2.2001904585 6.9412060119 -1.1798851872 0 -0.8657953862 5.7822025748 -1.1425620986 0 -1.7832420628 6.1201248362 0.3310599913 0 -3.72508706 3.9799584823 -2.912114358 0 -3.2727456985 5.6769909124 -3.0760275088 0 -2.0219498786 4.4273047135 -3.0800958026 0 -1.8372469757 -2.0217827926 -1.0439236671 0 -0.6011405869 -1.5223237185 1.7090335629 0 0.0639352905 -3.3891637371 -1.571325462 0 1.720804736 -2.7722370269 -1.7183728762 0 0.3332409679 -1.7024343657 -1.995343153 0 1.6243609009 -1.8372945141 1.9211411129 0 5.5027741755 -3.34810943 0.7557723805 0 5.7223878913 -2.7917304941 2.4339115527 0 7.1382083609 0.5108629562 0.2167932267