Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization cinmethylin CONF22 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5194,-.0244,-.8311;-.4099,-.1977,-1.2283;2.4467,.9876,.1599;1.6434,-.9699,-.2398;.3481,-.1562,-.0466;.9276,1.2412,.263;2.8754,.2247,1.4291;2.2652,-1.1629,1.1603;3.3179,2.1776,-.2122;1.5271,-2.222,-1.0698;2.989,2.7525,-1.5868;3.2438,3.2611,.8592;-1.6549,.4488,-1.1539;-2.6093,-.1769,-.1689;-3.1095,-1.4716,-.3651;-2.986,.5368,.962;-3.9793,-1.9981,.5838;-2.7299,-2.2876,-1.5674;-3.8524,0,1.9026;-4.3497,-1.277,1.7101;-.2381,-.5536,.7913;.6032,1.9633,-.489;.6272,1.6253,1.2389;2.5101,.6862,2.3469;3.9645,.1772,1.4971;3.0319,-1.9383,1.1288;1.5306,-1.4674,1.9072;4.3496,1.8073,-.2458;.8259,-2.917,-.6059;1.174,-2.0059,-2.0761;2.4933,-2.7223,-1.1423;1.9993,3.2129,-1.6094;3.7081,3.5299,-1.851;3.0205,1.9895,-2.3627;3.5269,2.8882,1.8444;2.2377,3.6782,.9368;3.9164,4.0852,.6186;-2.0675,.4102,-2.1655;-1.5382,1.5136,-.9075;-2.5903,1.5357,1.1079;-4.3788,-2.9944,.4361;-3.3172,-3.2034,-1.6179;-2.8954,-1.741,-2.4976;-1.6755,-2.5633,-1.5509;-4.1333,.574,2.7757;-5.0283,-1.7141,2.4311; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478367/Gau-797580.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478367/" 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 cinmethylin CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4182 1.4181 1.4046 1.4048 1.5436 1.5416 1.5211 1.5418 1.544 1.5068 1.5442 1.0972 1.0919 1.0909 1.5395 1.0903 1.0922 1.0909 1.091 1.5258 1.5256 1.0967 1.0908 1.0881 1.0905 1.0918 1.0915 1.0886 1.0908 1.0919 1.0905 1.5075 1.0931 1.0992 1.4018 1.3894 1.3907 1.5018 1.3869 1.0842 1.3877 1.0836 1.0891 1.0915 1.09 1.3839 1.082 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.7845 114.8433 102.38 102.0002 110.9726 107.456 116.8395 115.4214 102.6698 102.2798 111.842 106.8982 116.2803 115.2575 109.4141 113.4503 110.0897 100.8041 110.6975 112.0352 101.9601 110.7943 112.8667 110.4213 113.2444 107.5464 101.072 112.9829 110.4888 113.3072 111.5261 107.4608 101.8444 110.2258 112.6164 111.536 113.5071 107.1374 113.06 110.8564 106.387 110.7691 107.6039 107.8822 110.1663 111.6776 110.4551 108.1328 107.7914 108.5006 111.8968 110.1483 111.8228 106.9696 107.879 107.9165 112.267 111.4665 110.595 107.7862 107.31 107.1798 113.8724 105.6153 111.3166 110.5539 108.8327 106.3661 121.1853 119.3591 119.4505 118.509 121.579 119.9118 121.5026 118.9358 119.5615 121.6039 119.0544 119.3414 110.9595 111.8327 111.7061 107.4434 108.0379 106.6293 119.1656 120.265 120.5694 119.7671 119.8796 120.3529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -54.6134 56.5257 179.9941 55.8912 -54.8308 -178.7274 176.632 -71.6817 54.7669 -63.8397 174.6707 59.6389 31.924 -85.5893 153.7373 -75.0634 167.4232 46.7499 153.3738 35.8605 -84.8129 -35.1661 -156.5602 83.0146 72.0878 -49.3063 -169.7315 -155.5755 83.0304 -37.3948 55.244 -179.6835 -62.648 -61.5822 63.4903 -179.4741 170.6306 -64.2969 52.7387 85.5968 -34.1927 -152.9042 -167.1782 73.0322 -45.6793 -36.8354 -156.6249 84.6636 31.3542 -87.1348 153.2826 -76.1467 165.3643 45.7817 152.935 34.446 -85.1366 -178.3479 -58.165 62.6791 -60.8665 59.3163 -179.8395 65.3912 -174.4259 -53.5817 -115.5857 2.1954 122.8615 1.2631 119.0442 -120.2897 118.9996 -123.2193 -2.5532 2.1953 119.745 -119.1171 123.3612 -119.0891 2.0488 -115.2299 2.3197 123.4576 67.2359 -173.9131 -53.9198 -57.8838 60.9671 -179.0396 -175.5855 -56.7346 63.2587 56.7083 -64.3359 176.532 -176.9372 62.0186 -57.1135 -59.4057 179.5501 60.418 -65.3927 113.7811 53.3133 -127.5129 169.7902 -11.036 179.5502 -0.5926 0.3772 -179.7656 -179.4585 0.5151 -0.2702 179.7034 -0.3789 179.4198 179.7615 -0.4398 -172.2272 -52.2754 67.1505 7.628 127.5798 -112.9942 0.1477 -179.9384 -179.8257 0.0881 0.2613 -179.9704 -179.5369 0.2315 -0.1384 -179.9057 179.948 0.1808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 A 596 A 928 616 1669.3020132072 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 596 RedAO= T EigKep= 1.25D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 7.86D-07 NBFU= 594 Berny optimization. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00196 0.00410 0.00427 0.00483 0.00547 0.00713 0.00854 0.01511 0.01540 0.01570 0.01825 0.02225 0.02239 0.02242 0.02272 0.02275 0.02282 0.02319 0.02347 0.02579 0.03462 0.03553 0.03664 0.03808 0.04220 0.04530 0.04844 0.05049 0.05151 0.05183 0.05452 0.05523 0.05631 0.05655 0.05681 0.05701 0.05810 0.05869 0.05927 0.06317 0.06547 0.06575 0.06607 0.06923 0.07067 0.07214 0.07260 0.08089 0.08609 0.08804 0.09834 0.11172 0.11912 0.11974 0.12660 0.14367 0.14644 0.15767 0.15884 0.15914 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16026 0.16062 0.16236 0.17225 0.17475 0.18220 0.21594 0.22000 0.22496 0.23308 0.24477 0.24975 0.25191 0.25749 0.25801 0.26599 0.27932 0.28334 0.29416 0.29782 0.30274 0.31061 0.31685 0.31868 0.32290 0.33739 0.34039 0.34102 0.34228 0.34539 0.34579 0.34599 0.34601 0.34628 0.34662 0.34677 0.34709 0.34716 0.34723 0.34733 0.34755 0.34775 0.34864 0.34950 0.35023 0.35211 0.35348 0.35443 0.35541 0.35644 0.35740 0.35795 0.35912 0.43023 0.43275 0.44418 0.45055 0.46687 0.47561 0.48166 0.50212 -5.92521401e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.72967 2.72528 2.69049 2.69929 2.93054 2.93275 2.88738 2.92911 2.93030 2.85236 2.93413 2.06928 2.06034 2.06227 2.93234 2.06261 2.06391 2.06247 2.06427 2.89962 2.90159 2.07357 2.06645 2.05896 2.06419 2.06789 2.06706 2.06132 2.06571 2.06876 2.06597 2.86172 2.06462 2.07503 2.66375 2.63845 2.64046 2.85275 2.63474 2.05199 2.63609 2.05110 2.06266 2.07020 2.06231 2.62892 2.04867 2.04924 1.71766 1.99953 1.77665 1.77618 1.92373 1.88533 2.05086 2.01630 1.78780 1.77613 1.94104 1.87500 2.02767 2.02532 1.90905 1.96957 1.90789 1.77127 1.93426 1.96791 1.78129 1.92731 1.97045 1.90103 1.98278 1.89815 1.77269 1.96301 1.91870 1.97738 1.94509 1.88597 1.78027 1.90769 1.96394 1.94347 1.98293 1.88426 1.96753 1.94102 1.84164 1.94125 1.87753 1.88933 1.92027 1.92674 1.91765 1.89468 1.89585 1.90819 1.94641 1.92204 1.93622 1.87328 1.88768 1.89629 1.95505 1.93624 1.92698 1.88486 1.88101 1.87689 1.97984 1.82648 1.92857 1.93564 1.91401 1.87515 2.10567 2.09009 2.08717 2.06813 2.11357 2.10146 2.11773 2.07717 2.08828 2.12119 2.07778 2.08420 1.93888 1.93729 1.94007 1.88035 1.90245 1.86212 2.08098 2.09868 2.10351 2.09116 2.09232 2.09971 -0.96718 0.97869 3.12684 0.96582 -0.97241 -3.13988 3.00901 -1.31652 0.88829 -1.13242 3.03864 1.02511 0.58884 -1.43022 2.72384 -1.27307 2.99105 0.86192 2.69115 0.67209 -1.45704 -0.59102 -2.71044 1.47043 1.27122 -0.84819 -2.95052 -2.67476 1.48901 -0.61331 0.96086 -3.12830 -1.08354 -1.06264 1.13139 -3.10703 2.96152 -1.12764 0.91712 1.51066 -0.57395 -2.66781 -2.90954 1.28904 -0.80482 -0.60846 -2.69307 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1.87752 1.88930 1.92030 1.92675 1.91766 1.89467 1.89584 1.90818 1.94643 1.92204 1.93624 1.87327 1.88766 1.89627 1.95506 1.93626 1.92700 1.88485 1.88099 1.87688 1.97987 1.82645 1.92854 1.93566 1.91405 1.87512 2.10568 2.09009 2.08716 2.06813 2.11357 2.10147 2.11774 2.07716 2.08828 2.12120 2.07778 2.08420 1.93889 1.93730 1.94008 1.88033 1.90244 1.86211 2.08097 2.09869 2.10351 2.09116 2.09232 2.09971 -0.96711 0.97874 3.12690 0.96584 -0.97239 -3.13985 3.00890 -1.31664 0.88817 -1.13238 3.03867 1.02519 0.58873 -1.43038 2.72374 -1.27315 2.99092 0.86185 2.69108 0.67197 -1.45710 -0.59112 -2.71056 1.47032 1.27111 -0.84833 -2.95063 -2.67487 1.48887 -0.61343 0.96083 -3.12830 -1.08357 -1.06269 1.13137 -3.10709 2.96148 -1.12765 0.91708 1.51054 -0.57405 -2.66795 -2.90966 1.28894 -0.80496 -0.60858 -2.69316 1.49612 0.57986 -1.47900 2.71102 -1.29132 2.93301 0.83985 2.68949 0.63063 -1.46253 3.12625 -1.06615 1.03973 -1.12146 0.96933 3.07521 1.10753 -3.08486 -0.97899 -2.05091 -0.01272 2.10572 -0.00994 2.02826 -2.13649 2.05997 -2.18502 -0.06658 0.00709 2.04020 -2.11100 2.11652 -2.13356 -0.00157 -2.03526 -0.00215 2.12984 1.20662 -2.99879 -0.89879 -0.98731 1.09046 -3.09273 -3.05352 -0.97574 1.12425 0.99218 -1.11557 3.08861 -3.08240 1.09304 -0.98597 -1.02330 -3.13104 1.07313 -1.11697 2.00023 0.93254 -2.23345 3.00075 -0.16525 3.11641 -0.03153 -0.00082 3.13442 -3.12011 0.01828 -0.00266 3.13574 0.00179 3.14021 -3.13349 0.00492 3.11386 -1.07753 0.99215 -0.03420 2.05760 -2.15592 0.00515 -3.14138 -3.13322 0.00344 0.00070 -3.14149 -3.13770 0.00330 -0.00413 3.13805 -3.14077 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000750 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.958647e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4445 1.4422 1.4237 1.4284 1.5508 1.5519 1.5279 1.55 1.5506 1.5094 1.5527 1.095 1.0903 1.0913 1.5517 1.0915 1.0922 1.0914 1.0924 1.5344 1.5355 1.0973 1.0935 1.0896 1.0923 1.0943 1.0938 1.0908 1.0931 1.0947 1.0933 1.5144 1.0925 1.0981 1.4096 1.3962 1.3973 1.5096 1.3942 1.0859 1.395 1.0854 1.0915 1.0955 1.0913 1.3912 1.0841 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4144 114.5647 101.7945 101.7677 110.2218 108.0217 117.5059 115.5253 102.4331 101.7646 111.2135 107.4297 116.1771 116.0422 109.3802 112.8482 109.3138 101.486 110.8248 112.7528 102.0604 110.4268 112.8983 108.9209 113.6051 108.7558 101.5676 112.4724 109.9334 113.2953 111.4452 108.0584 102.0019 109.3023 112.5255 111.3528 113.6137 107.9599 112.7313 111.2124 105.5183 111.2257 107.5747 108.2506 110.0236 110.3941 109.8731 108.5572 108.6243 109.3313 111.521 110.1247 110.9373 107.3311 108.1558 108.6492 112.0163 110.9386 110.408 107.9947 107.7738 107.5381 113.4366 104.6495 110.4991 110.9041 109.6649 107.4381 120.646 119.7532 119.5861 118.4951 121.0989 120.4051 121.337 119.0131 119.6496 121.5354 119.0482 119.4161 111.0895 110.9984 111.1577 107.736 109.0025 106.6914 119.2312 120.2458 120.5224 119.8146 119.8809 120.3044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -55.4151 56.0747 179.1548 55.3376 -55.7151 -179.9016 172.4037 -75.431 50.8953 -64.883 174.1014 58.7344 33.7382 -81.9456 156.0645 -72.9418 171.3745 49.3846 154.1917 38.5079 -83.482 -33.8631 -155.2966 84.2493 72.8355 -48.598 -169.0522 -153.2525 85.314 -35.1402 55.053 -179.2382 -62.0823 -60.8847 64.8241 -178.0199 169.6824 -64.6088 52.5471 86.5544 -32.8851 -152.8542 -166.7042 73.8563 -46.1128 -34.8622 -154.3017 85.7292 33.2281 -84.7333 155.3357 -73.9828 168.0559 48.1249 154.1015 36.1402 -83.7908 179.1093 -61.0976 59.5606 -64.2661 55.527 176.1852 63.4453 -176.7616 -56.1034 -117.5167 -0.7401 120.6414 -0.5761 116.2004 -122.418 118.0185 -125.2049 -3.8234 0.4003 116.885 -120.9579 121.259 -122.2563 -0.0992 -116.6183 -0.1336 122.0235 69.1367 -171.8156 -51.4945 -56.565 62.4828 -177.1961 -174.9523 -55.9045 64.4165 56.8518 -63.9128 176.9687 -176.6069 62.6285 -56.4899 -58.6273 -179.3919 61.4897 -63.992 114.6086 53.4363 -127.9631 171.9358 -9.4636 178.5556 -1.807 -0.0474 179.5901 -178.768 1.0489 -0.1525 179.6644 0.1032 179.9206 -179.5369 0.2805 178.403 -61.7455 56.8378 -1.9665 117.885 -123.5316 0.2958 -179.9884 -179.52 0.1958 0.0399 -179.9941 -179.7768 0.1892 -0.2371 179.797 -179.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514239698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5194,-.0244,-.8311;-.4099,-.1977,-1.2283;2.4467,.9876,.1599;1.6434,-.9699,-.2398;.3481,-.1562,-.0466;.9276,1.2412,.263;2.8754,.2247,1.4291;2.2652,-1.1629,1.1603;3.3179,2.1776,-.2122;1.5271,-2.222,-1.0698;2.989,2.7525,-1.5868;3.2438,3.2611,.8592;-1.6549,.4488,-1.1539;-2.6093,-.1769,-.1689;-3.1095,-1.4716,-.3651;-2.986,.5368,.962;-3.9793,-1.9981,.5838;-2.7299,-2.2876,-1.5674;-3.8524,0,1.9026;-4.3497,-1.277,1.7101;-.2381,-.5536,.7913;.6032,1.9633,-.489;.6272,1.6253,1.2389;2.5101,.6862,2.3469;3.9645,.1772,1.4971;3.0319,-1.9383,1.1288;1.5306,-1.4674,1.9072;4.3496,1.8072,-.2458;.8259,-2.917,-.6059;1.174,-2.0059,-2.0761;2.4933,-2.7223,-1.1423;1.9993,3.2129,-1.6094;3.7081,3.5299,-1.851;3.0205,1.9895,-2.3627;3.5269,2.8882,1.8444;2.2377,3.6782,.9368;3.9164,4.0852,.6186;-2.0675,.4102,-2.1655;-1.5382,1.5136,-.9075;-2.5903,1.5357,1.1079;-4.3788,-2.9944,.4361;-3.3172,-3.2034,-1.6179;-2.8954,-1.741,-2.4976;-1.6755,-2.5633,-1.5509;-4.1333,.574,2.7757;-5.0283,-1.7141,2.4311; 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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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3031,1.2247,-.1298;.4394,.5342,-1.1321;-2.6058,-.1195,.3037;-1.0563,1.3977,.5741;-.2231,.1879,.0795;-1.3266,-.8857,-.1223;-2.5822,.0331,1.8479;-1.4765,1.1051,2.0378;-3.9354,-.5798,-.2922;-.4672,2.7628,.3141;-3.9697,-.4683,-1.8221;-4.2889,-2.0008,.1697;1.3738,-.4408,-1.5977;2.5555,-.6334,-.6704;3.4627,.4194,-.4344;2.7336,-1.8557,-.0196;4.5199,.2021,.453;3.3079,1.752,-1.1266;3.7954,-2.0607,.8605;4.6908,-1.0229,1.0981;.5205,-.1048,.8281;-1.3748,-1.1487,-1.1793;-1.163,-1.795,.4584;-2.3635,-.9074,2.3568;-3.5512,.392,2.2015;-1.8782,2.0152,2.4866;-.6401,.7667,2.6535;-4.6902,.1091,.1072;.468,2.8789,.8688;-.2587,2.8904,-.7477;-1.1651,3.5369,.6411;-3.301,-1.1956,-2.2927;-4.9798,-.6678,-2.1915;-3.67,.5289,-2.1471;-4.3265,-2.0801,1.2593;-3.5547,-2.7254,-.1969;-5.2666,-2.2963,-.2203;1.6993,-.0685,-2.5719;.8737,-1.4041,-1.7639;2.0261,-2.6586,-.2041;5.2244,1.0061,.6404;4.0794,2.4538,-.8046;3.3896,1.6417,-2.2134;2.3268,2.1871,-.9286;3.9169,-3.0172,1.3562;5.5209,-1.1622,1.7818; 0.6548005 0.1917371 0.1806132 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= 616 615 616 616 616 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 596 RedAO= T EigKep= 1.37D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.24D-07 NBFU= 594 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= 615 615 615 615 615 MxSgAt= 46 MxSgA2= 46. 1 3.30646343e-01 -4.83702033e-01 5.06694936e-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 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 0.008477496 -0.001140779 -0.014875200 0.003980736 -0.005422728 -0.009780391 0.002206208 0.010882779 0.006809543 -0.005958192 -0.012460026 0.001664220 0.001349657 -0.000772486 0.008592972 -0.004406317 0.006943651 0.001153089 0.003946906 0.000901734 0.006285838 0.001419703 -0.005733268 0.004900950 0.002361082 0.000210954 -0.000529239 -0.000118620 -0.002995539 -0.002399105 0.000101905 0.001400726 -0.004434946 0.000988490 0.003513175 0.003757996 -0.010005015 0.007692324 -0.002964954 0.000721826 0.001233476 -0.001002690 0.000516956 -0.001851532 -0.002637913 0.001493042 0.005228910 0.001289135 -0.001961926 -0.004730777 0.000059784 0.000549867 -0.002730072 -0.002763194 -0.001098323 0.003077368 0.004244937 -0.003559443 -0.002571587 0.003360975 -0.000564318 -0.000136734 -0.001475667 0.000145284 -0.002091264 -0.000517958 0.000243550 -0.000112511 0.000534816 -0.000652414 0.000652947 0.000263969 0.000424513 0.000248868 -0.001110804 0.000462968 -0.000234936 -0.001244944 -0.001101559 -0.000077905 0.000395319 0.000117152 -0.001438210 -0.000145919 -0.001563981 -0.000625412 0.001255081 -0.001221750 0.002201233 -0.000456979 0.002016326 0.000372552 0.000393981 -0.001567943 0.000485065 0.000376928 0.001299468 0.001391219 -0.000060791 -0.000277472 -0.002204017 -0.000274355 0.000308076 -0.000838770 0.001383146 -0.002004526 0.000253416 -0.000193408 0.001265395 0.001419631 -0.000796375 0.000632236 -0.000864807 -0.000497365 0.001210181 -0.000013798 0.000116108 0.000454027 0.001156295 0.000154920 -0.000419222 -0.001259097 -0.000195201 -0.001183662 -0.001566494 0.000158528 0.000121190 0.001422405 -0.001384055 0.002226868 0.000973306 0.000240384 -0.000405507 0.000829681 0.001294307 -0.000970919 -0.000618966 0.001054524 0.014875200 0.003319136 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.298368669588 -852.298371054374 -0.000002384785 -852.298371024718 0.000000029656 -852.298371086585 -0.000000061867 -852.298371087508 -0.000000000923 -852.298371087769 -0.000000000261 -852.298371087794 -0.000000000025 -852.298371087837 -0.000000000042 -852.298371088 8 8.484239499048e+02 -5.300337800298e+03 1.940474213012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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) PT75744.900S Fri Sep 6 23:11:38 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.047274 0.013407 -0.215460 0.223678 -0.153945 -0.549903 -0.284366 -0.555525 0.324718 -0.404081 -0.566321 -0.557594 -0.609719 0.608234 0.280109 -0.147553 -0.304613 -0.539706 -0.325085 -0.034215 0.171730 0.158646 0.166277 0.148859 0.152469 0.149075 0.143488 0.139806 0.143244 0.173264 0.147135 0.127307 0.136528 0.166197 0.138291 0.141680 0.142143 0.165745 0.110371 0.109238 0.113627 0.137396 0.154162 0.170001 0.121039 0.122948 -0.00000 -19.12488 -19.11327 -10.22301 -10.22232 -10.22181 -10.21890 -10.18832 -10.18228 -10.17953 -10.17898 -10.17738 -10.17609 -10.17424 -10.16743 -10.16687 -10.16599 -10.16491 -10.16055 -10.15480 -10.15030 -1.05188 -1.03025 -0.86688 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0.79326 0.80301 0.81121 0.81667 0.82543 0.82842 0.82933 0.83458 0.83837 0.84858 0.86153 0.86477 0.88844 0.89767 0.90864 0.91818 0.93776 0.94472 0.94866 0.95406 0.97147 0.97622 0.97813 0.99008 1.01100 1.02454 1.03161 1.03902 1.04679 1.05899 1.06353 1.07627 1.08947 1.09619 1.10509 1.12485 1.14004 1.14249 1.16148 1.16964 1.17582 1.18564 1.20322 1.21177 1.23887 1.25196 1.25906 1.28776 1.30108 1.30249 1.31968 1.32842 1.34982 1.36381 1.37750 1.39740 1.41722 1.42975 1.44077 1.45320 1.45666 1.46465 1.46801 1.47193 1.48351 1.48673 1.49216 1.49737 1.50291 1.50626 1.51384 1.51784 1.52047 1.53542 1.54247 1.55100 1.55366 1.55828 1.56762 1.56966 1.57823 1.58274 1.58691 1.59219 1.59355 1.61046 1.61331 1.61868 1.62723 1.63437 1.63976 1.64412 1.64635 1.65291 1.65946 1.66494 1.67277 1.68215 1.69304 1.69893 1.71011 1.71724 1.71912 1.72890 1.73469 1.73999 1.74363 1.74609 1.75897 1.76065 1.76737 1.78285 1.78513 1.78844 1.79650 1.80780 1.81684 1.81849 1.82985 1.83869 1.84365 1.84940 1.86148 1.86878 1.87782 1.89067 1.90332 1.91285 1.91734 1.92355 1.92724 1.93815 1.94325 1.94701 1.95144 1.95937 1.96966 1.97816 1.99034 2.00979 2.02602 2.03357 2.04068 2.04574 2.04892 2.06147 2.07979 2.09278 2.10279 2.11650 2.13024 2.13149 2.14642 2.15283 2.16041 2.16321 2.17515 2.18685 2.19491 2.21446 2.22525 2.24234 2.24850 2.26520 2.28283 2.29170 2.29748 2.31559 2.32103 2.33110 2.34569 2.37511 2.38348 2.39145 2.39914 2.40591 2.41453 2.42459 2.42920 2.45530 2.46850 2.47790 2.49215 2.50350 2.51677 2.52489 2.52552 2.53399 2.53689 2.54217 2.54956 2.55354 2.55877 2.55998 2.57704 2.58663 2.59065 2.60478 2.62825 2.63816 2.65136 2.65886 2.66026 2.66603 2.67058 2.68803 2.69612 2.69997 2.70519 2.71277 2.72565 2.72842 2.73475 2.73776 2.74722 2.75351 2.76785 2.77334 2.77536 2.78774 2.81737 2.82600 2.82665 2.83878 2.85141 2.85916 2.87628 2.88096 2.89298 2.90506 2.91350 2.91982 2.93048 2.94440 2.95807 2.96307 2.97317 2.98378 2.99570 3.01843 3.03572 3.05205 3.05432 3.05983 3.09815 3.10917 3.11864 3.12782 3.15018 3.16218 3.17852 3.20280 3.21038 3.22491 3.24367 3.25540 3.26372 3.29101 3.31433 3.31962 3.34130 3.36463 3.39644 3.40332 3.42439 3.45955 3.54323 3.57133 3.59260 3.65165 3.66898 3.70168 3.74259 3.77811 3.80012 3.80390 3.81359 3.83699 3.84671 3.84952 3.85070 3.87086 3.89001 3.97151 4.03462 4.04896 4.05668 4.08015 4.09163 4.13281 4.16590 4.18110 4.19199 4.20905 4.30204 4.30807 4.31650 4.32562 4.38430 4.43685 4.48736 4.85369 5.19610 5.24700 5.45513 5.52524 5.67677 5.76376 23.61048 23.77843 23.82650 23.84601 23.89198 23.91145 23.92804 23.94844 23.96852 23.97673 23.98224 23.99717 24.00056 24.01377 24.03799 24.08711 24.09408 24.18919 49.99366 50.02550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.032360 -0.010509 -0.155658 0.182023 -0.206028 -0.523797 -0.306954 -0.532684 0.311164 -0.366940 -0.570351 -0.561671 -0.618141 0.591235 0.289978 -0.139934 -0.299325 -0.546746 -0.306987 -0.058614 0.176606 0.165359 0.163336 0.150549 0.154274 0.150139 0.144207 0.141005 0.145887 0.174222 0.149227 0.127907 0.137210 0.168185 0.139329 0.141446 0.142883 0.166826 0.119058 0.109965 0.115143 0.136081 0.160104 0.171636 0.122567 0.124426 -0.00000 3.45102916e-01 -5.39796199e-01 5.04243023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8772 -1.3720 1.2817 2.0723 -122.4361 -122.1175 -123.6156 5.1305 -0.5246 0.9825 0.2870 0.6056 -0.8925 5.1305 -0.5246 0.9825 -8.1812 6.0523 -10.2944 8.0398 8.2169 21.0378 0.0976 1.8107 5.0717 -12.2458 -6544.3164 -1505.7928 -1057.3137 85.3530 125.3996 -27.8060 -11.7236 -24.8732 -8.1274 -1370.9538 -1273.3635 -425.2082 -31.1001 14.1336 -10.2115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.2983711 4.765E-9 5.372E-6 -1.7948609,3.0621713,-1.2673104,2.0791938,1.9257682,0.6677558 C01[X(C18H26O2)] -0.3748593 0.1043505 0.7164695 0.000004019 -0.000008138 -0.000008184 0.000001891 0.000001853 -0.000015181 0.000004525 0.000004049 0.000018039 -0.000016563 0.000002004 0.000004825 0.000017279 -0.000005462 0.000014852 0.000008692 -0.000012020 -0.000004990 -0.000008118 0.000009441 -0.000015924 0.000000372 -0.000000198 -0.000010921 -0.000005727 0.000002305 -0.000004495 -0.000000803 0.000003938 0.000007651 0.000001921 -0.000002483 0.000009346 0.000000710 -0.000003789 -0.000005140 -0.000014030 -0.000011033 0.000014420 0.000010660 0.000004853 -0.000012735 0.000000431 -0.000004883 -0.000000905 -0.000004926 -0.000000497 0.000005893 -0.000001853 -0.000000060 0.000001197 -0.000000982 0.000004679 0.000007433 0.000001574 0.000002734 0.000000792 -0.000001244 -0.000000396 0.000000423 -0.000001111 0.000001519 -0.000001666 -0.000004369 0.000003615 0.000002738 -0.000002952 0.000005137 -0.000000064 0.000002651 0.000001395 0.000003844 0.000001512 0.000001965 0.000002851 -0.000001847 -0.000002896 0.000005243 0.000000049 -0.000002149 0.000003652 0.000000738 0.000001205 0.000000264 -0.000000141 -0.000001559 -0.000000728 0.000001621 -0.000002279 -0.000002011 0.000000357 -0.000002331 0.000000466 0.000000696 -0.000000327 -0.000003761 0.000000839 0.000000192 -0.000003484 0.000000031 0.000000782 -0.000003626 -0.000000063 0.000002254 0.000001232 0.000000529 0.000001805 0.000000056 0.000000837 0.000002263 0.000000639 0.000001571 0.000002089 -0.000003780 0.000002011 0.000002886 -0.000004224 0.000000382 0.000000744 -0.000000755 0.000000204 0.000000178 0.000000967 0.000000226 -0.000001621 -0.000001552 -0.000000029 -0.000001624 -0.000002475 -0.000000452 -0.000002271 -0.000000024 -0.000000659 0.000001490 -0.000000586 -0.000000458 0.000000642 0.000000388 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5153,-.0323,-.819;-.4561,-.1297,-1.2237;2.4594,1.0183,.1707;1.5887,-.9507,-.2045;.3195,-.0781,-.0309;.9397,1.3222,.2249;2.8426,.2538,1.4658;2.2171,-1.1412,1.2003;3.3942,2.1621,-.2198;1.4285,-2.2016,-1.0339;3.1093,2.7071,-1.6255;3.3667,3.2844,.8278;-1.7357,.4977,-1.1276;-2.6692,-.1847,-.1498;-3.1079,-1.5048,-.3771;-3.0772,.4883,1.0035;-3.9442,-2.1018,.5698;-2.6953,-2.261,-1.6168;-3.9154,-.1176,1.9385;-4.3479,-1.4215,1.7188;-.2852,-.4334,.81;.6556,1.9888,-.5898;.6299,1.7713,1.17;2.4556,.7364,2.3651;3.9295,.1937,1.5549;2.983,-1.9172,1.1507;1.4819,-1.441,1.9505;4.4016,1.7271,-.2309;.7351,-2.8901,-.543;1.0337,-1.9558,-2.0192;2.3943,-2.6996,-1.1452;2.1524,3.2365,-1.6645;3.8872,3.4182,-1.9183;3.0811,1.8997,-2.3584;3.6266,2.9204,1.8252;2.3744,3.7435,.8832;4.0791,4.0704,.5632;-2.1388,.4601,-2.1424;-1.6257,1.556,-.8563;-2.7292,1.503,1.172;-4.2885,-3.1176,.4031;-3.103,-3.2735,-1.6132;-3.0563,-1.7591,-2.5212;-1.6086,-2.3158,-1.7013;-4.2214,.4215,2.8278;-4.9974,-1.9107,2.4361; Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization cinmethylin CONF22 gas EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5153,-.0323,-.819;-.4561,-.1297,-1.2237;2.4594,1.0183,.1707;1.5887,-.9507,-.2045;.3195,-.0781,-.0309;.9397,1.3222,.2249;2.8426,.2538,1.4658;2.2171,-1.1412,1.2003;3.3942,2.1621,-.2198;1.4285,-2.2016,-1.0339;3.1093,2.7071,-1.6255;3.3667,3.2844,.8278;-1.7357,.4977,-1.1276;-2.6692,-.1847,-.1498;-3.1079,-1.5048,-.3771;-3.0772,.4883,1.0035;-3.9442,-2.1018,.5698;-2.6953,-2.261,-1.6168;-3.9154,-.1176,1.9385;-4.3479,-1.4215,1.7188;-.2852,-.4334,.81;.6556,1.9888,-.5898;.6299,1.7713,1.17;2.4556,.7364,2.3651;3.9295,.1937,1.5549;2.983,-1.9172,1.1507;1.4819,-1.441,1.9505;4.4016,1.7271,-.2309;.7351,-2.8901,-.543;1.0337,-1.9558,-2.0192;2.3943,-2.6996,-1.1452;2.1524,3.2365,-1.6645;3.8872,3.4182,-1.9183;3.0811,1.8997,-2.3584;3.6266,2.9204,1.8252;2.3744,3.7435,.8832;4.0791,4.0704,.5632;-2.1388,.4601,-2.1424;-1.6257,1.556,-.8563;-2.7292,1.503,1.172;-4.2885,-3.1176,.4031;-3.103,-3.2735,-1.6132;-3.0563,-1.7591,-2.5212;-1.6086,-2.3158,-1.7013;-4.2214,.4215,2.8278;-4.9974,-1.9107,2.4362; Optimization cinmethylin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4445 1.4422 1.4237 1.4284 1.5508 1.5519 1.5279 1.55 1.5506 1.5094 1.5527 1.095 1.0903 1.0913 1.5517 1.0915 1.0922 1.0914 1.0924 1.5344 1.5355 1.0973 1.0935 1.0896 1.0923 1.0943 1.0938 1.0908 1.0931 1.0947 1.0933 1.5144 1.0925 1.0981 1.4096 1.3962 1.3973 1.5096 1.3942 1.0859 1.395 1.0854 1.0915 1.0955 1.0913 1.3912 1.0841 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4144 114.5647 101.7945 101.7677 110.2218 108.0217 117.5059 115.5253 102.4331 101.7646 111.2135 107.4297 116.1771 116.0422 109.3802 112.8482 109.3138 101.486 110.8248 112.7528 102.0604 110.4268 112.8983 108.9209 113.6051 108.7558 101.5676 112.4724 109.9334 113.2953 111.4452 108.0584 102.0019 109.3023 112.5255 111.3528 113.6137 107.9599 112.7313 111.2124 105.5183 111.2257 107.5747 108.2506 110.0236 110.3941 109.8731 108.5572 108.6243 109.3313 111.521 110.1247 110.9373 107.3311 108.1558 108.6492 112.0163 110.9386 110.408 107.9947 107.7738 107.5381 113.4366 104.6495 110.4991 110.9041 109.6649 107.4381 120.646 119.7532 119.5861 118.4951 121.0989 120.4051 121.337 119.0131 119.6496 121.5354 119.0482 119.4161 111.0895 110.9984 111.1577 107.736 109.0025 106.6914 119.2312 120.2458 120.5224 119.8146 119.8809 120.3044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -55.4151 56.0747 179.1548 55.3376 -55.7151 -179.9016 172.4037 -75.431 50.8953 -64.883 174.1014 58.7344 33.7382 -81.9456 156.0645 -72.9418 171.3745 49.3846 154.1917 38.5079 -83.482 -33.8631 -155.2966 84.2493 72.8355 -48.598 -169.0522 -153.2525 85.314 -35.1402 55.053 -179.2382 -62.0823 -60.8847 64.8241 -178.0199 169.6824 -64.6088 52.5471 86.5544 -32.8851 -152.8542 -166.7042 73.8563 -46.1128 -34.8622 -154.3017 85.7292 33.2281 -84.7333 155.3357 -73.9828 168.0559 48.1249 154.1015 36.1402 -83.7908 179.1093 -61.0976 59.5606 -64.2661 55.527 176.1852 63.4453 -176.7616 -56.1034 -117.5167 -0.7401 120.6414 -0.5761 116.2004 -122.418 118.0185 -125.2049 -3.8234 0.4003 116.885 -120.9579 121.259 -122.2563 -0.0992 -116.6183 -0.1336 122.0235 69.1367 -171.8156 -51.4945 -56.565 62.4828 -177.1961 -174.9523 -55.9045 64.4165 56.8518 -63.9128 176.9687 -176.6069 62.6285 -56.4899 -58.6273 -179.3919 61.4897 -63.992 114.6086 53.4363 -127.9631 171.9358 -9.4636 178.5556 -1.807 -0.0474 179.5901 -178.768 1.0489 -0.1525 179.6644 0.1032 179.9206 -179.5369 0.2805 178.403 -61.7455 56.8378 -1.9665 117.885 -123.5316 0.2958 -179.9884 -179.52 0.1958 0.0399 -179.9941 -179.7768 0.1892 -0.2371 179.797 -179.9521 0.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00149 0.00179 0.00241 0.00310 0.00499 0.00570 0.00642 0.00685 0.01088 0.01443 0.01709 0.01734 0.01973 0.02083 0.02124 0.02151 0.02417 0.02500 0.02683 0.02855 0.02962 0.03157 0.03621 0.03875 0.03971 0.04109 0.04310 0.04316 0.04455 0.04498 0.04522 0.04569 0.04578 0.04648 0.04712 0.04849 0.05107 0.05499 0.05626 0.05663 0.05725 0.05780 0.05919 0.05975 0.06070 0.06136 0.07698 0.07877 0.08297 0.08431 0.09005 0.10239 0.10704 0.11073 0.11234 0.11854 0.11927 0.12138 0.12160 0.12251 0.12360 0.12501 0.12588 0.13182 0.13686 0.14116 0.14250 0.14491 0.14673 0.15073 0.15262 0.15308 0.15480 0.18487 0.18895 0.19111 0.19285 0.19414 0.19663 0.19769 0.20404 0.21177 0.21707 0.22107 0.22558 0.23182 0.23997 0.24827 0.25831 0.26843 0.27712 0.28265 0.28720 0.29227 0.30677 0.31151 0.31353 0.31828 0.32152 0.32636 0.32839 0.32872 0.32932 0.33001 0.33160 0.33193 0.33292 0.33360 0.33419 0.33558 0.33603 0.33716 0.33844 0.33987 0.34048 0.34113 0.34234 0.34465 0.34696 0.34763 0.34925 0.35230 0.35403 0.35547 0.35651 0.41123 0.41670 0.44305 0.46118 0.47836 0.50297 Angle between quadratic step and forces= 75.44 degrees. 1 2 0.00049598 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.72967 2.72528 2.69049 2.69929 2.93054 2.93275 2.88738 2.92911 2.93030 2.85236 2.93413 2.06928 2.06034 2.06227 2.93234 2.06261 2.06391 2.06247 2.06427 2.89962 2.90159 2.07357 2.06645 2.05896 2.06419 2.06789 2.06706 2.06132 2.06571 2.06876 2.06597 2.86172 2.06462 2.07503 2.66375 2.63845 2.64046 2.85275 2.63474 2.05199 2.63609 2.05110 2.06266 2.07020 2.06231 2.62892 2.04867 2.04924 1.71766 1.99953 1.77665 1.77618 1.92373 1.88533 2.05086 2.01630 1.78780 1.77613 1.94104 1.87500 2.02767 2.02532 1.90905 1.96957 1.90789 1.77127 1.93426 1.96791 1.78129 1.92731 1.97045 1.90103 1.98278 1.89815 1.77269 1.96301 1.91870 1.97738 1.94509 1.88597 1.78027 1.90769 1.96394 1.94347 1.98293 1.88426 1.96753 1.94102 1.84164 1.94125 1.87753 1.88933 1.92027 1.92674 1.91765 1.89468 1.89585 1.90819 1.94641 1.92204 1.93622 1.87328 1.88768 1.89629 1.95505 1.93624 1.92698 1.88486 1.88101 1.87689 1.97984 1.82648 1.92857 1.93564 1.91401 1.87515 2.10567 2.09009 2.08717 2.06813 2.11357 2.10146 2.11773 2.07717 2.08828 2.12119 2.07778 2.08420 1.93888 1.93729 1.94007 1.88035 1.90245 1.86212 2.08098 2.09868 2.10351 2.09116 2.09232 2.09971 -0.96718 0.97869 3.12684 0.96582 -0.97241 -3.13988 3.00901 -1.31652 0.88829 -1.13242 3.03864 1.02511 0.58884 -1.43022 2.72384 -1.27307 2.99105 0.86192 2.69115 0.67209 -1.45704 -0.59102 -2.71044 1.47043 1.27122 -0.84819 -2.95052 -2.67476 1.48901 -0.61331 0.96086 -3.12830 -1.08354 -1.06264 1.13139 -3.10703 2.96152 -1.12764 0.91712 1.51066 -0.57395 -2.66781 -2.90954 1.28904 -0.80482 -0.60846 -2.69307 1.49626 0.57994 -1.47887 2.71112 -1.29124 2.93313 0.83994 2.68958 0.63077 -1.46243 3.12605 -1.06635 1.03953 -1.12166 0.96913 3.07501 1.10733 -3.08507 -0.97919 -2.05105 -0.01292 2.10559 -0.01005 2.02808 -2.13660 2.05981 -2.18524 -0.06673 0.00699 2.04003 -2.11111 2.11637 -2.13378 -0.00173 -2.03537 -0.00233 2.12971 1.20666 -2.99875 -0.89875 -0.98725 1.09053 -3.09266 -3.05349 -0.97572 1.12428 0.99225 -1.11549 3.08869 -3.08237 1.09307 -0.98593 -1.02324 -3.13098 1.07320 -1.11687 2.00030 0.93264 -2.23338 3.00085 -0.16517 3.11638 -0.03154 -0.00083 3.13444 -3.12009 0.01831 -0.00266 3.13574 0.00180 3.14021 -3.13351 0.00490 3.11372 -1.07766 0.99201 -0.03432 2.05748 -2.15603 0.00516 -3.14139 -3.13322 0.00342 0.00070 -3.14149 -3.13770 0.00330 -0.00414 3.13805 -3.14076 0.00143 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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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0.6548005 0.1917371 0.1806132 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= 596 RedAO= T EigKep= 1.37D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.24D-07 NBFU= 594 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= 615 615 615 615 615 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298371087805 -852.298371088 1 8.484239489051e+02 -5.300337802674e+03 1.940474216387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14227 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= 820000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.34% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 1.89D+02 4.66D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 3.97D+01 1.18D+00. 138 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 3.28D-01 5.96D-02. 138 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 9.57D-04 3.46D-03. 138 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 2.05D-06 1.71D-04. 102 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 3.08D-09 3.41D-06. 17 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 3.62D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 4.56D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 812 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.632 9.542 207.762 16.358 -8.824 185.297 310.209 10.286 323.295 31.452 -20.280 288.857 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93301S Sat Sep 7 02:27:09 2024 -19.12488 -19.11327 -10.22301 -10.22232 -10.22181 -10.21890 -10.18832 -10.18228 -10.17953 -10.17898 -10.17738 -10.17609 -10.17424 -10.16743 -10.16687 -10.16599 -10.16491 -10.16055 -10.15480 -10.15030 -1.05188 -1.03025 -0.86688 -0.81352 -0.80030 -0.78046 -0.76894 -0.75386 -0.74584 -0.69805 -0.68346 -0.68082 -0.66791 -0.61576 -0.60336 -0.60214 -0.57868 -0.55404 -0.54417 -0.51263 -0.50648 -0.49376 -0.48708 -0.47189 -0.46218 -0.45196 -0.44456 -0.43751 -0.43327 -0.42762 -0.41914 -0.41677 -0.40878 -0.40431 -0.40230 -0.39273 -0.39081 -0.38208 -0.37523 -0.36527 -0.36073 -0.35914 -0.35378 -0.34666 -0.34452 -0.33616 -0.33382 -0.32976 -0.31782 -0.30775 -0.30188 -0.26828 -0.25959 -0.25448 -0.24959 -0.02328 -0.01707 -0.00467 0.00424 0.01024 0.01238 0.01687 0.02374 0.02807 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1.50291 1.50626 1.51384 1.51784 1.52047 1.53542 1.54247 1.55100 1.55366 1.55828 1.56762 1.56966 1.57823 1.58274 1.58691 1.59219 1.59355 1.61046 1.61331 1.61868 1.62723 1.63437 1.63976 1.64412 1.64635 1.65291 1.65946 1.66494 1.67277 1.68215 1.69304 1.69893 1.71011 1.71724 1.71912 1.72890 1.73469 1.73999 1.74363 1.74609 1.75897 1.76065 1.76737 1.78285 1.78513 1.78844 1.79650 1.80780 1.81684 1.81849 1.82985 1.83869 1.84365 1.84940 1.86148 1.86878 1.87782 1.89067 1.90332 1.91285 1.91734 1.92355 1.92724 1.93815 1.94325 1.94701 1.95144 1.95937 1.96966 1.97816 1.99034 2.00979 2.02602 2.03357 2.04068 2.04574 2.04892 2.06147 2.07979 2.09278 2.10279 2.11650 2.13024 2.13149 2.14642 2.15283 2.16041 2.16321 2.17515 2.18685 2.19491 2.21446 2.22525 2.24234 2.24850 2.26520 2.28283 2.29170 2.29748 2.31559 2.32103 2.33110 2.34569 2.37511 2.38348 2.39145 2.39914 2.40591 2.41453 2.42459 2.42920 2.45530 2.46850 2.47790 2.49215 2.50350 2.51677 2.52489 2.52552 2.53399 2.53689 2.54217 2.54956 2.55354 2.55877 2.55998 2.57704 2.58663 2.59065 2.60478 2.62825 2.63816 2.65136 2.65886 2.66026 2.66603 2.67058 2.68803 2.69612 2.69997 2.70519 2.71277 2.72565 2.72842 2.73475 2.73776 2.74722 2.75351 2.76785 2.77334 2.77536 2.78774 2.81737 2.82600 2.82665 2.83878 2.85141 2.85916 2.87628 2.88096 2.89298 2.90506 2.91350 2.91982 2.93048 2.94440 2.95807 2.96307 2.97317 2.98378 2.99570 3.01843 3.03572 3.05205 3.05432 3.05983 3.09815 3.10917 3.11864 3.12782 3.15018 3.16218 3.17852 3.20280 3.21038 3.22491 3.24367 3.25540 3.26372 3.29101 3.31433 3.31962 3.34130 3.36463 3.39644 3.40332 3.42439 3.45955 3.54323 3.57133 3.59260 3.65165 3.66898 3.70168 3.74259 3.77811 3.80012 3.80390 3.81359 3.83699 3.84671 3.84952 3.85070 3.87086 3.89001 3.97151 4.03462 4.04896 4.05668 4.08015 4.09163 4.13281 4.16590 4.18110 4.19199 4.20905 4.30204 4.30807 4.31650 4.32562 4.38430 4.43685 4.48736 4.85369 5.19610 5.24700 5.45513 5.52524 5.67677 5.76376 23.61048 23.77843 23.82650 23.84601 23.89198 23.91145 23.92804 23.94844 23.96852 23.97673 23.98224 23.99717 24.00056 24.01377 24.03799 24.08711 24.09408 24.18919 49.99366 50.02550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.032360 -0.010509 -0.155658 0.182024 -0.206028 -0.523797 -0.306954 -0.532684 0.311164 -0.366940 -0.570351 -0.561671 -0.618140 0.591235 0.289978 -0.139934 -0.299325 -0.546746 -0.306987 -0.058614 0.176606 0.165359 0.163336 0.150549 0.154274 0.150139 0.144207 0.141005 0.145887 0.174222 0.149227 0.127907 0.137210 0.168185 0.139329 0.141446 0.142883 0.166826 0.119058 0.109965 0.115143 0.136081 0.160104 0.171636 0.122567 0.124426 -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 0.032360 -0.010509 -0.155658 0.182024 -0.029422 -0.195102 -0.002132 -0.238338 0.452169 0.102396 -0.137049 -0.138014 -0.332256 0.591235 0.289978 -0.029969 -0.184182 -0.078924 -0.184420 0.065812 0.00000 3.45102273e-01 -5.39795767e-01 5.04242359e-01 2.38631655e+02 9.54234589e+00 2.07761987e+02 1.63579906e+01 -8.82440179e+00 1.85297157e+02 -2.4771 -0.0006 -0.0002 0.0004 3.1903 6.2719 17.3023 36.5697 45.9923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2813 36.5632 45.9893 61.0819 66.2348 123.8688 149.5945 158.8441 164.0580 194.7410 210.5096 230.2510 242.6753 249.1783 259.7800 287.2058 302.5483 332.1644 347.3128 367.9019 399.6508 414.2121 421.9763 457.9268 460.2418 463.4727 510.1751 513.9091 566.0039 569.8292 618.1264 625.6253 631.1601 658.0061 735.9222 749.9362 774.6451 799.5129 818.2246 852.2140 862.0470 867.8585 882.6126 891.0086 908.2647 920.2565 941.8629 945.9156 955.1177 961.1126 975.2100 979.1074 993.3428 997.1407 1012.9774 1019.9500 1039.6153 1055.2055 1061.5226 1074.5750 1079.9680 1114.9084 1128.5112 1140.0144 1143.8697 1157.5184 1193.0624 1193.2678 1205.8806 1218.7383 1224.6978 1234.5997 1236.2004 1252.4314 1264.2586 1283.0137 1287.9675 1306.7287 1320.3246 1340.1968 1344.4923 1346.0592 1360.8596 1387.6868 1393.6448 1405.2467 1411.1272 1416.8187 1421.0709 1425.0700 1473.6172 1477.3188 1482.5725 1483.9835 1489.8870 1493.1875 1497.2063 1501.3211 1503.3279 1506.7123 1508.5452 1514.3492 1517.6219 1523.3065 1617.0583 1644.7561 2995.5055 3005.5420 3019.0871 3022.2130 3024.6708 3027.2112 3035.7110 3045.7765 3055.3964 3063.4342 3070.9284 3076.0999 3081.7974 3083.2089 3084.1237 3090.1961 3098.4418 3103.3944 3113.3734 3114.8254 3115.0788 3129.4883 3148.0759 3153.8521 3169.1399 3184.5952 3.9675 3.7809 3.6383 3.2266 2.9592 1.3404 3.3464 2.2514 2.8523 2.4316 1.4365 1.1274 2.0168 1.6440 1.3746 2.4914 2.6184 2.6039 2.3852 2.7604 3.2516 2.7755 3.1221 2.8489 3.1470 3.1561 3.0890 3.0339 3.6511 4.1242 3.3956 3.6147 3.6053 3.5061 3.5248 1.7412 2.2003 2.4836 2.6541 2.9850 3.5755 2.2748 1.4052 2.4198 2.2493 2.0983 1.4852 1.5404 1.4318 1.9761 2.6747 1.6638 2.6558 1.3361 1.6402 1.9864 1.6702 2.8075 1.6366 2.1154 3.3839 1.8837 1.7561 2.4815 1.8865 2.1688 1.9060 1.1682 2.6070 1.6459 1.5835 2.3836 2.0973 1.3146 1.3212 1.6526 1.5166 1.5432 1.7183 2.2514 1.5544 1.6917 1.7359 1.5573 1.2699 1.2512 1.3591 1.2861 1.2656 1.2250 1.6003 1.1597 1.0561 1.0869 1.0786 1.0427 1.0527 1.0641 1.1333 1.3035 1.0576 1.1030 1.0622 1.8774 5.6778 5.6930 1.0688 1.0832 1.0359 1.0437 1.0376 1.0835 1.0376 1.0593 1.0608 1.0615 1.0943 1.1013 1.0909 1.1056 1.1002 1.1018 1.1020 1.1053 1.1035 1.1023 1.1020 1.1006 1.0870 1.0884 1.0916 1.0975 0.0007 0.0030 0.0045 0.0071 0.0076 0.0121 0.0441 0.0335 0.0452 0.0543 0.0375 0.0352 0.0700 0.0601 0.0547 0.1211 0.1412 0.1693 0.1695 0.2201 0.3060 0.2806 0.3275 0.3520 0.3928 0.3994 0.4737 0.4721 0.6892 0.7890 0.7644 0.8336 0.8462 0.8944 1.1247 0.5770 0.7779 0.9354 1.0469 1.2773 1.5655 1.0095 0.6449 1.1318 1.0932 1.0470 0.7763 0.8121 0.7696 1.0755 1.4987 0.9397 1.5440 0.7827 0.9916 1.2175 1.0635 1.8418 1.0866 1.4392 2.3253 1.3795 1.3177 1.9002 1.4543 1.7121 1.5985 0.9801 2.2336 1.4404 1.3994 2.1406 1.8884 1.2149 1.2442 1.6028 1.4823 1.5525 1.7649 2.3825 1.6555 1.8059 1.8941 1.7668 1.4532 1.4557 1.5946 1.5210 1.5059 1.4657 2.0475 1.4912 1.3676 1.4102 1.4106 1.3698 1.3903 1.4132 1.5091 1.7435 1.4181 1.4904 1.4413 2.5667 8.7474 9.0739 5.6507 5.7653 5.5631 5.6165 5.5926 5.8503 5.6337 5.7897 5.8346 5.8694 6.0804 6.1396 6.1044 6.1921 6.1660 6.1992 6.2334 6.2720 6.3020 6.3010 6.3002 6.3507 6.3470 6.3786 6.4594 6.5576 0.0735 0.1786 0.1121 0.0274 0.1820 0.7335 1.7037 0.2008 0.7348 0.9900 1.1187 0.0648 4.6820 0.7304 0.2906 4.4492 0.6036 0.0376 1.7547 0.6196 0.5679 0.5500 0.1527 2.2129 1.3593 5.9720 8.3682 2.2373 5.6110 1.1998 2.1934 5.9436 7.3963 1.9022 2.0856 36.3485 27.9557 2.5839 1.2297 2.1952 25.9760 12.1990 4.3545 3.8650 22.6071 4.6326 5.1361 9.7055 2.2325 3.4315 2.3173 1.6857 2.8316 0.3278 0.5080 4.6211 13.7606 53.4780 6.4472 6.5042 173.9334 46.2918 4.9006 51.9795 2.5567 11.9929 1.1123 0.3793 10.8271 10.8136 2.9889 4.1023 26.1461 8.9727 1.7786 0.7742 12.0995 1.7835 1.8819 3.3831 7.1455 2.4394 11.0254 1.2751 26.4085 6.6874 14.3251 2.8062 4.3993 9.2556 1.5836 5.9791 2.7546 0.3660 3.9544 1.6140 2.9230 14.2034 10.2893 5.8756 14.5000 5.6027 13.8151 8.8468 0.2398 4.1265 45.3625 13.3681 20.1946 24.5752 31.0808 10.5547 13.7987 43.1191 38.2545 14.2878 24.3719 9.4853 17.2989 13.6407 67.7977 30.3560 8.9147 62.7971 26.0960 4.7331 10.2545 12.1703 12.0039 3.0958 23.0494 20.2702 -0.03 -0.00 -0.03 0.01 0.09 -0.03 0.04 -0.01 0.01 -0.03 0.07 -0.05 0.02 0.09 -0.02 0.07 0.04 0.01 0.06 0.03 0.01 0.00 0.10 -0.04 0.05 -0.08 0.04 -0.09 0.09 -0.10 0.02 -0.13 0.04 0.12 -0.09 0.09 0.00 0.10 -0.05 -0.03 0.02 -0.03 -0.01 -0.02 0.06 -0.07 -0.03 -0.10 -0.04 -0.09 0.08 0.03 0.03 0.14 -0.10 -0.10 -0.08 -0.08 -0.14 0.01 0.04 0.14 -0.02 0.06 0.02 0.01 0.12 0.06 0.02 0.12 0.06 0.03 0.04 -0.01 0.01 -0.04 0.09 -0.06 0.03 0.16 -0.03 0.03 -0.11 0.04 -0.10 0.15 -0.10 -0.10 0.07 -0.10 -0.13 0.07 -0.12 0.05 -0.11 0.05 0.03 -0.18 0.06 -0.02 -0.13 0.01 0.14 -0.06 0.09 0.15 -0.06 0.10 0.13 -0.14 0.11 0.04 0.13 -0.02 -0.02 0.11 -0.11 -0.08 0.00 -0.16 -0.03 -0.12 0.15 0.04 -0.01 0.21 0.06 0.10 0.14 0.04 0.04 0.14 -0.13 -0.14 -0.14 -0.10 -0.20 0.02 -0.01 0.00 -0.03 -0.01 0.02 0.10 -0.03 0.02 0.00 -0.05 0.04 0.04 -0.02 0.04 0.11 0.01 0.01 0.13 -0.14 0.08 -0.00 -0.13 0.07 0.03 0.02 -0.02 -0.08 -0.06 0.04 0.04 0.15 -0.10 -0.09 -0.01 0.00 -0.04 -0.05 0.00 0.08 -0.01 -0.01 0.03 0.03 -0.02 -0.03 0.02 -0.02 0.01 0.09 -0.05 -0.11 -0.01 -0.01 -0.00 0.09 -0.04 -0.08 0.13 -0.06 -0.14 -0.02 0.08 0.13 0.07 -0.08 0.15 -0.01 0.06 0.21 -0.20 0.10 0.06 -0.16 0.12 -0.09 -0.14 0.08 -0.00 -0.17 0.06 0.07 -0.01 -0.00 -0.18 -0.09 0.07 0.09 -0.00 0.02 0.05 -0.09 0.04 -0.01 0.18 -0.12 0.00 0.18 -0.11 -0.16 0.18 -0.11 -0.11 -0.10 0.06 -0.04 0.03 -0.01 0.06 0.03 -0.03 -0.11 -0.08 -0.02 0.07 -0.07 0.01 0.12 -0.00 -0.01 0.05 0.12 -0.06 -0.16 0.04 -0.03 -0.06 -0.11 -0.00 -0.01 0.02 0.00 0.09 0.11 -0.05 -0.10 0.18 -0.08 -0.21 0.02 0.00 -0.04 -0.01 -0.08 -0.03 -0.01 0.02 -0.01 0.03 -0.01 -0.04 -0.00 -0.04 -0.02 -0.03 -0.02 0.01 -0.00 0.05 -0.01 0.02 0.02 -0.03 -0.03 0.05 0.01 0.05 -0.03 -0.07 -0.01 -0.03 -0.00 -0.10 0.09 0.08 0.02 -0.06 0.00 0.02 -0.02 0.01 -0.07 0.03 0.10 0.13 -0.06 -0.09 -0.05 0.05 0.08 -0.17 0.08 0.20 0.15 -0.05 -0.12 0.06 0.01 -0.02 -0.00 -0.04 -0.02 -0.03 -0.05 0.01 -0.05 -0.01 0.03 -0.03 0.06 0.01 0.01 0.09 -0.02 0.05 0.04 -0.05 0.02 0.01 -0.03 0.01 0.11 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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 cinmethylin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1659.1926868084 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514205143 0.000000 3.000434 0.000000 1.444480 3.429647 0.000000 1.442154 2.427801 2.185406 0.000000 2.333435 1.423743 2.412861 1.550020 0.000000 2.325331 2.480840 1.550773 2.402466 1.552675 0.000000 2.325820 4.273427 1.551945 2.411030 2.952361 2.510497 0.000000 2.322978 3.747662 2.404619 1.550646 2.499389 2.941363 1.551729 0.000000 2.438624 4.591872 1.527936 3.598570 3.808942 2.632133 2.605136 3.783346 0.000000 2.435863 2.807191 3.589132 1.509403 2.597130 3.773674 3.778558 2.595758 4.854786 0.000000 2.916782 4.573957 2.549683 4.208493 4.252436 3.170077 3.955493 4.857021 1.534414 5.222167 0.000000 3.799623 5.520713 2.527839 4.707753 4.618323 3.178708 3.141019 4.587601 1.535458 6.108905 2.533382 0.000000 4.295061 1.428404 4.422181 3.741937 2.399639 3.109121 5.267499 4.871350 5.469082 4.160177 5.348242 6.133812 0.000000 5.229779 2.460552 5.277550 4.326637 2.992972 3.928734 5.760442 5.158846 6.502131 4.651920 6.628101 7.030092 1.514359 0.000000 5.829652 3.104840 6.136913 4.732388 3.728654 4.973686 6.472913 5.565675 7.466556 4.636333 7.612704 8.143055 2.540950 1.409596 0.000000 5.904990 3.494654 5.623893 5.029991 3.595593 4.175713 5.942472 5.542901 6.795382 5.629152 7.078663 7.026553 2.518183 1.396208 2.424825 0.000000 6.923704 4.390096 7.134485 5.704220 4.757697 5.974530 7.239714 6.267590 8.523922 5.607803 8.814615 9.084447 3.809996 2.412188 1.397273 2.765598 0.000000 5.723121 3.116258 6.365535 4.697252 4.045893 5.426240 6.818750 5.772485 7.654929 4.165133 7.640413 8.571763 2.961553 2.542464 1.509612 3.817179 2.523176 0.000000 6.997513 4.686819 6.712166 5.965022 4.670570 5.346107 6.784707 6.261012 7.955230 6.460209 8.368241 8.113944 3.811874 2.432715 2.817493 1.394242 2.410596 4.326983 0.000000 7.448078 5.047071 7.395135 6.258090 5.162407 6.141449 7.387427 6.591401 8.748724 6.446047 9.156372 9.080400 4.313761 2.799811 2.436632 2.402834 1.394958 3.816017 1.391163 0.000000 3.264628 2.063340 3.170067 2.192816 1.095016 2.219232 3.268954 2.629651 4.619060 3.076183 5.226639 5.211456 2.593296 2.581908 3.244181 2.946536 4.028563 3.877830 3.814602 4.278680 0.000000 2.756075 2.475052 2.184908 3.108062 2.167346 1.090286 3.466779 3.929317 2.768939 4.284172 2.758498 3.322328 2.868995 3.996526 5.139570 4.327102 6.263883 5.508585 5.632332 6.480309 2.951587 0.000000 3.280903 3.243928 2.216490 3.196587 2.226827 1.091305 2.699379 3.317083 3.118658 4.612916 3.852064 3.145927 3.535113 4.056047 5.205561 3.926308 6.023573 5.923058 4.981746 5.939089 2.414123 1.773363 0.000000 3.276139 4.701887 2.212431 3.193814 3.311659 2.687363 1.091488 2.222346 3.097614 4.608655 4.498477 3.112240 5.461072 5.782445 6.595142 5.703282 7.227473 7.167392 6.442129 7.166691 3.361421 3.679674 2.415130 0.000000 2.772441 5.201794 2.181081 3.143933 3.952299 3.461445 1.092173 2.199988 2.703758 4.323714 4.135806 3.224563 6.275583 6.825831 7.492885 7.034526 8.260484 7.744221 7.860434 8.435087 4.325771 4.305845 3.677595 1.767273 0.000000 2.766122 4.545358 3.138751 2.171298 3.445669 3.940305 2.198258 1.091413 4.322931 2.696275 5.395151 5.225706 5.769635 6.053101 6.293146 6.521800 6.953996 6.326127 7.172625 7.369528 3.605400 4.868552 4.375237 2.965487 2.348434 0.000000 3.274549 3.943445 3.189262 2.212596 2.671049 3.302576 2.226900 1.092363 4.620529 3.080205 5.713426 5.209845 4.856561 4.818796 5.146670 5.040257 5.637883 5.553952 5.557158 5.834389 2.332089 4.347331 3.413816 2.420947 2.969795 1.766262 0.000000 2.645609 5.294359 2.106120 3.883762 4.467887 3.515196 2.734904 3.879088 1.097284 4.991895 2.138980 2.148709 6.323115 7.325127 8.176772 7.680509 9.217056 8.257791 8.790969 9.500933 5.264760 3.772192 4.023741 3.392306 2.400685 4.147556 4.829091 0.000000 3.378248 3.082514 4.331083 2.145787 2.888281 4.286571 4.284998 2.879939 5.718396 1.093517 6.175571 6.850437 4.233626 4.366075 4.088386 5.323366 4.873945 3.649087 5.955706 5.753979 2.984365 4.879757 4.967280 4.956624 4.910725 2.977963 2.979049 5.904162 0.000000 2.708470 2.487375 3.959062 2.147469 2.826564 3.973715 4.505588 3.525530 5.076187 1.089556 5.119237 6.403777 3.805849 4.510346 4.478041 5.657737 5.612832 3.762994 6.598143 6.574130 3.472976 4.212669 4.921989 5.337794 5.077456 3.721519 4.027942 5.301398 1.772364 0.000000 2.689922 3.838625 3.944482 2.142992 3.524008 4.490873 3.967516 2.821577 5.049014 1.092323 5.474936 6.375467 5.223010 5.740579 5.682554 6.687030 6.593552 5.130095 7.482446 7.435862 4.017192 5.031172 5.335023 4.912407 4.244848 2.495987 3.464041 4.945819 1.775355 1.779958 0.000000 3.395787 4.281305 2.895239 4.470126 4.124847 2.950398 4.378491 5.232114 2.187186 5.522191 1.094278 2.772733 4.786063 6.102994 7.197802 6.482191 8.405815 7.329721 7.813384 8.683100 5.053045 2.225296 3.535406 4.751852 4.772930 5.930892 5.949483 3.064654 6.387590 5.323313 5.963678 0.000000 3.872515 5.651050 3.487411 5.225688 5.339930 4.204106 4.749355 5.770856 2.169304 6.197591 1.093842 2.798135 6.385280 7.687342 8.691588 8.100853 9.899111 8.699076 9.394526 10.220927 6.299842 3.775087 4.781233 5.252544 4.739416 6.221161 6.660700 2.443675 7.184855 6.085508 6.344644 1.762689 0.000000 2.534176 4.232931 2.749453 3.871843 4.117665 3.404781 4.170093 4.759950 2.177266 4.615845 1.090803 3.485730 5.165495 6.502996 7.336251 7.156739 8.598924 7.157395 8.454789 9.101822 5.178243 3.003161 4.298212 4.904646 4.352393 5.185694 5.681869 2.509818 5.633943 4.378591 4.805925 1.769514 1.774662 0.000000 4.116496 5.938661 2.778084 4.822704 4.834578 3.512136 2.802593 4.344418 2.193392 6.264312 3.495795 1.093129 6.583557 7.292430 8.353884 7.178520 9.171501 8.869115 8.131682 9.080518 5.251833 3.940411 3.275714 2.536323 2.756786 4.926643 4.861869 2.500468 6.908788 6.729116 6.475104 3.801459 3.785420 4.340700 0.000000 4.144179 5.239545 2.818077 4.882248 4.434294 2.890462 3.568823 4.897516 2.181169 6.317805 2.812088 1.094738 5.609989 6.475814 7.693509 6.350660 8.613441 8.246616 7.455455 8.518493 4.952400 2.864088 2.648662 3.353460 3.933263 5.699607 5.367968 3.068637 6.980408 6.534866 6.754910 2.607118 3.200414 3.795652 1.769962 0.000000 4.603005 6.434380 3.477408 5.657080 5.630000 4.186022 4.112106 5.570738 2.173377 6.993867 2.754865 1.093264 7.030955 8.009554 9.144403 8.014783 10.122689 9.525267 9.129176 10.124671 6.276338 4.169192 4.189384 4.122888 4.004296 6.115350 6.248625 2.495109 7.800888 7.229007 7.182617 3.061032 2.572897 3.774022 1.766289 1.764933 0.000000 4.863620 2.005834 5.177417 4.431758 3.285021 3.977960 6.154377 5.719417 6.099842 4.586809 5.732291 6.863605 1.092550 2.160468 2.813586 3.282970 4.144701 2.826742 4.488119 4.829982 3.598690 3.543508 4.511847 6.442251 7.110926 6.536727 5.785767 6.930778 4.694767 3.989571 5.614875 5.133337 6.716676 5.419135 7.418569 6.348585 7.682203 0.000000 4.435324 2.084370 4.246376 4.128077 2.671194 2.793658 5.201301 5.125572 5.096290 4.845511 4.933248 5.545005 1.098057 2.148994 3.434454 2.589511 4.559471 4.036379 3.981752 4.786087 2.920809 2.337236 3.039671 5.263664 6.207227 6.109907 5.149460 6.062024 5.043698 4.556075 5.861202 4.213186 5.915035 4.952632 6.052976 4.879744 6.393821 1.765907 0.000000 5.816089 3.684099 5.306537 5.153675 3.638912 3.793473 5.717721 5.608832 6.314133 5.989706 6.585177 6.360185 2.699274 2.144562 3.404496 1.085866 3.851443 4.684762 2.149631 3.386988 3.139118 3.846702 3.369767 5.375294 6.797024 6.657902 5.196799 7.270952 5.851641 6.025556 7.020089 5.905987 7.549512 6.810382 6.544629 5.581262 7.301684 3.524438 2.309685 0.000000 7.569948 5.124534 7.917903 6.293305 5.537159 6.861227 7.959166 6.845752 9.342728 5.965475 9.631675 9.988334 4.682913 3.395479 2.145509 3.850985 1.085396 2.711411 3.390600 2.147387 4.836926 7.176680 6.977041 8.011546 8.934555 7.407695 6.205013 9.969431 5.116878 5.961735 6.872441 9.280790 10.721318 9.333223 10.056251 9.575965 11.032111 4.888748 5.524364 4.936834 0.000000 6.534666 4.128132 7.248618 5.421443 4.942467 6.390790 7.567880 6.384824 8.584964 4.692387 8.623291 9.530026 4.040737 3.445390 2.157807 4.582494 2.616485 1.091510 4.820149 4.010198 4.677333 6.547276 6.865181 7.924892 8.456612 6.820394 6.089224 9.123347 4.002858 4.360411 5.546885 8.366717 9.681713 8.096961 9.771139 9.245169 10.500067 3.892263 5.106850 5.541902 2.344122 0.000000 6.076350 3.331578 6.736705 5.253247 4.519216 5.744818 7.398992 6.483808 7.891876 4.745575 7.665777 8.826500 2.962989 2.872693 2.159698 4.180301 3.234178 1.095504 4.829186 4.445158 4.531296 5.617438 6.298926 7.777153 8.320391 7.069675 6.378997 8.545089 4.423388 4.125325 5.699639 7.267758 8.682192 7.147111 9.243935 8.447584 9.716456 2.431095 3.976025 4.938480 3.451781 1.766367 0.000000 4.795819 2.517072 5.582991 3.785093 3.393442 4.841407 6.037156 4.943190 6.875708 3.111613 6.891647 7.906483 2.874278 2.841482 2.158515 4.163664 3.264785 1.091326 4.837488 4.472177 3.406056 4.989225 5.473575 6.509177 6.897187 5.419917 4.863308 7.391191 2.676586 2.685575 4.059466 6.706330 7.945479 6.340033 8.201363 7.698069 8.846543 2.860351 3.963049 4.908739 3.500393 1.777108 1.754390 0.000000 7.673932 5.558468 7.214544 6.695935 5.389044 5.850059 7.196105 6.822430 8.385441 7.329005 8.876703 8.353190 4.672264 3.412163 3.901585 2.154514 3.397431 5.411089 1.084109 2.154659 4.505118 6.158083 5.301425 6.700443 8.252858 7.757929 6.063511 9.242104 6.848004 7.534028 8.324246 8.290368 9.861828 9.077929 8.297061 7.636919 9.345623 5.389042 4.647324 2.477505 4.290552 5.884442 5.892769 5.901938 0.000000 8.400392 6.098415 8.325623 7.160459 6.141241 7.112709 8.191077 7.359996 9.698558 7.308749 10.175516 9.976720 5.398136 3.884174 3.413145 3.390477 2.151538 4.674313 2.152612 1.084411 5.199199 7.504650 6.843022 7.909498 9.213887 8.083298 6.514458 10.425387 6.534198 7.498455 8.251391 9.717452 11.238138 10.137549 9.903913 9.419481 11.030157 5.895382 5.850396 4.289116 2.468309 4.673681 5.326006 5.363479 2.488945 0.000000 C18H26O2 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 0 248.19139999999987 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3031,1.2247,-.1298;.4394,.5342,-1.1321;-2.6058,-.1195,.3037;-1.0563,1.3977,.5741;-.2231,.1879,.0795;-1.3266,-.8857,-.1223;-2.5822,.0331,1.8479;-1.4765,1.1051,2.0378;-3.9354,-.5798,-.2922;-.4672,2.7628,.3141;-3.9697,-.4683,-1.8221;-4.2889,-2.0008,.1697;1.3738,-.4408,-1.5977;2.5555,-.6334,-.6704;3.4627,.4194,-.4344;2.7336,-1.8557,-.0196;4.5199,.2021,.453;3.3079,1.752,-1.1266;3.7954,-2.0607,.8605;4.6908,-1.0229,1.0981;.5205,-.1048,.8281;-1.3748,-1.1487,-1.1793;-1.163,-1.795,.4584;-2.3635,-.9074,2.3568;-3.5512,.392,2.2015;-1.8782,2.0152,2.4866;-.6401,.7667,2.6535;-4.6902,.1091,.1072;.468,2.8789,.8688;-.2587,2.8904,-.7477;-1.1651,3.5369,.6411;-3.301,-1.1956,-2.2927;-4.9798,-.6678,-2.1915;-3.67,.5289,-2.1471;-4.3265,-2.0801,1.2593;-3.5547,-2.7254,-.1969;-5.2666,-2.2963,-.2203;1.6993,-.0685,-2.5719;.8737,-1.4041,-1.7639;2.0261,-2.6586,-.2041;5.2244,1.0061,.6404;4.0794,2.4538,-.8046;3.3896,1.6417,-2.2134;2.3268,2.1871,-.9286;3.9169,-3.0172,1.3562;5.5209,-1.1622,1.7818; 0.6548005 0.1917371 0.1806132 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= 596 RedAO= T EigKep= 1.37D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.24D-07 NBFU= 594 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= 615 615 615 615 615 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298371087827 -852.298371088 1 8.484239499932e+02 -5.300337798818e+03 1.940474211443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. PT559.800S Sat Sep 7 02:28:20 2024 -19.12488 -19.11327 -10.22301 -10.22232 -10.22181 -10.21890 -10.18832 -10.18228 -10.17953 -10.17898 -10.17738 -10.17609 -10.17424 -10.16743 -10.16687 -10.16599 -10.16491 -10.16055 -10.15480 -10.15030 -1.05188 -1.03025 -0.86688 -0.81352 -0.80030 -0.78046 -0.76894 -0.75386 -0.74584 -0.69805 -0.68346 -0.68082 -0.66791 -0.61576 -0.60336 -0.60214 -0.57868 -0.55404 -0.54417 -0.51263 -0.50648 -0.49376 -0.48708 -0.47189 -0.46218 -0.45196 -0.44456 -0.43751 -0.43327 -0.42762 -0.41914 -0.41677 -0.40878 -0.40431 -0.40230 -0.39273 -0.39081 -0.38208 -0.37523 -0.36527 -0.36073 -0.35914 -0.35378 -0.34666 -0.34452 -0.33616 -0.33382 -0.32976 -0.31782 -0.30775 -0.30188 -0.26828 -0.25959 -0.25448 -0.24959 -0.02328 -0.01707 -0.00467 0.00424 0.01024 0.01238 0.01687 0.02374 0.02807 0.03229 0.03495 0.03925 0.04064 0.04680 0.05302 0.05543 0.05971 0.06190 0.06960 0.07030 0.07302 0.07601 0.07801 0.08020 0.08761 0.08909 0.09567 0.09799 0.10178 0.10294 0.10700 0.10923 0.11265 0.11718 0.11926 0.12070 0.12437 0.12806 0.13139 0.13427 0.13809 0.14125 0.14337 0.14856 0.15186 0.15449 0.15519 0.15909 0.16405 0.16578 0.16957 0.17049 0.17365 0.17538 0.17847 0.18162 0.18532 0.18690 0.18816 0.19417 0.19559 0.19761 0.20173 0.20240 0.20853 0.21009 0.21128 0.21475 0.21648 0.21796 0.22258 0.22300 0.22504 0.22713 0.23183 0.23481 0.23781 0.23963 0.24427 0.24545 0.25104 0.25309 0.25437 0.25742 0.25989 0.26311 0.26378 0.26930 0.27296 0.27332 0.27519 0.28168 0.28399 0.28917 0.29252 0.29405 0.30026 0.30663 0.30839 0.31131 0.31656 0.31948 0.32104 0.32434 0.32867 0.33456 0.33855 0.34084 0.34509 0.35019 0.35622 0.36013 0.36341 0.36703 0.37165 0.37818 0.38152 0.38767 0.39290 0.39695 0.40373 0.41153 0.42069 0.42707 0.43174 0.43603 0.44459 0.45812 0.46409 0.46851 0.47640 0.49389 0.50171 0.50864 0.51144 0.51772 0.52930 0.53703 0.53909 0.54655 0.54857 0.55189 0.55659 0.56277 0.56763 0.57038 0.58108 0.58785 0.59403 0.59726 0.60158 0.60823 0.60929 0.61805 0.62512 0.63193 0.63705 0.64204 0.64718 0.65227 0.65876 0.66157 0.67069 0.67325 0.67693 0.68202 0.68686 0.69188 0.69347 0.69639 0.70001 0.70249 0.70764 0.71264 0.71753 0.71969 0.72445 0.73044 0.73375 0.73437 0.73901 0.74159 0.74664 0.75045 0.75670 0.76085 0.76582 0.76754 0.77159 0.77951 0.78748 0.79326 0.80301 0.81121 0.81667 0.82543 0.82842 0.82933 0.83458 0.83837 0.84858 0.86153 0.86477 0.88844 0.89767 0.90864 0.91818 0.93776 0.94472 0.94866 0.95406 0.97147 0.97622 0.97813 0.99008 1.01100 1.02454 1.03161 1.03902 1.04679 1.05899 1.06353 1.07627 1.08947 1.09619 1.10509 1.12485 1.14004 1.14249 1.16148 1.16964 1.17582 1.18564 1.20322 1.21177 1.23887 1.25196 1.25906 1.28776 1.30108 1.30249 1.31968 1.32842 1.34982 1.36381 1.37750 1.39740 1.41722 1.42975 1.44077 1.45320 1.45666 1.46465 1.46801 1.47193 1.48351 1.48673 1.49216 1.49737 1.50291 1.50626 1.51384 1.51784 1.52047 1.53542 1.54247 1.55100 1.55366 1.55828 1.56762 1.56966 1.57823 1.58274 1.58691 1.59219 1.59355 1.61046 1.61331 1.61868 1.62723 1.63437 1.63976 1.64412 1.64635 1.65291 1.65946 1.66494 1.67277 1.68215 1.69304 1.69893 1.71011 1.71724 1.71912 1.72890 1.73469 1.73999 1.74363 1.74609 1.75897 1.76065 1.76737 1.78285 1.78513 1.78844 1.79650 1.80780 1.81684 1.81849 1.82985 1.83869 1.84365 1.84940 1.86148 1.86878 1.87782 1.89067 1.90332 1.91285 1.91734 1.92355 1.92724 1.93815 1.94325 1.94701 1.95144 1.95937 1.96966 1.97816 1.99034 2.00979 2.02602 2.03357 2.04068 2.04574 2.04892 2.06147 2.07979 2.09278 2.10279 2.11650 2.13024 2.13149 2.14642 2.15283 2.16041 2.16321 2.17515 2.18685 2.19491 2.21446 2.22525 2.24234 2.24850 2.26520 2.28283 2.29170 2.29748 2.31559 2.32103 2.33110 2.34569 2.37511 2.38348 2.39145 2.39914 2.40591 2.41453 2.42459 2.42920 2.45530 2.46850 2.47790 2.49215 2.50350 2.51677 2.52489 2.52552 2.53399 2.53689 2.54217 2.54956 2.55354 2.55877 2.55998 2.57704 2.58663 2.59065 2.60478 2.62825 2.63816 2.65136 2.65886 2.66026 2.66603 2.67058 2.68803 2.69612 2.69997 2.70519 2.71277 2.72565 2.72842 2.73475 2.73776 2.74722 2.75351 2.76785 2.77334 2.77536 2.78774 2.81737 2.82600 2.82665 2.83878 2.85141 2.85916 2.87628 2.88096 2.89298 2.90506 2.91350 2.91982 2.93048 2.94440 2.95807 2.96307 2.97317 2.98378 2.99570 3.01843 3.03572 3.05205 3.05432 3.05983 3.09815 3.10917 3.11864 3.12782 3.15018 3.16218 3.17852 3.20280 3.21038 3.22491 3.24367 3.25540 3.26372 3.29101 3.31433 3.31962 3.34130 3.36463 3.39644 3.40332 3.42439 3.45955 3.54323 3.57133 3.59260 3.65165 3.66898 3.70168 3.74259 3.77811 3.80012 3.80390 3.81359 3.83699 3.84671 3.84952 3.85070 3.87086 3.89001 3.97151 4.03462 4.04896 4.05668 4.08015 4.09163 4.13281 4.16590 4.18110 4.19199 4.20905 4.30204 4.30807 4.31650 4.32562 4.38430 4.43685 4.48736 4.85369 5.19610 5.24700 5.45513 5.52524 5.67677 5.76376 23.61048 23.77843 23.82650 23.84601 23.89198 23.91145 23.92804 23.94844 23.96852 23.97673 23.98224 23.99717 24.00056 24.01377 24.03799 24.08711 24.09408 24.18919 49.99366 50.02550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.032360 -0.010509 -0.155658 0.182023 -0.206028 -0.523797 -0.306954 -0.532684 0.311164 -0.366940 -0.570351 -0.561671 -0.618141 0.591235 0.289977 -0.139934 -0.299325 -0.546746 -0.306987 -0.058614 0.176606 0.165359 0.163336 0.150549 0.154274 0.150139 0.144207 0.141005 0.145887 0.174222 0.149227 0.127907 0.137210 0.168185 0.139329 0.141446 0.142883 0.166826 0.119059 0.109965 0.115143 0.136081 0.160104 0.171636 0.122567 0.124426 -0.00000 0.8772 -1.3720 1.2817 2.0723 -122.4361 -122.1175 -123.6156 5.1305 -0.5246 0.9825 0.2870 0.6056 -0.8925 5.1305 -0.5246 0.9825 -8.1811 6.0523 -10.2944 8.0398 8.2169 21.0379 0.0976 1.8107 5.0717 -12.2458 -6544.3158 -1505.7927 -1057.3137 85.3528 125.3997 -27.8061 -11.7236 -24.8732 -8.1274 -1370.9537 -1273.3635 -425.2082 -31.1002 14.1336 -10.2115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction cinmethylin CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2983711 RMSD=5.105e-09 Dipole=-0.3748597,0.1043505,0.7164705 Quadrupole=-1.7948546,3.0621663,-1.2673116,2.0791957,1.9257585,0.6677537 PG=C01 [X(C18H26O2)] 0 2.5153382445 -0.0322709166 -0.8190487701 0 -0.4560827986 -0.1296860969 -1.2237323356 0 2.4594037232 1.0183378122 0.1707063865 0 1.5887356885 -0.9507130656 -0.2044922818 0 0.3195120036 -0.0780723004 -0.0309063153 0 0.9396592535 1.3222112546 0.2248754397 0 2.8426438168 0.2538490624 1.4657802262 0 2.217134939 -1.1411785078 1.200263886 0 3.3942497403 2.1620977351 -0.2197609341 0 1.4284564681 -2.2015923343 -1.0338954488 0 3.1093083422 2.7071494515 -1.6255186402 0 3.366695013 3.2844094307 0.827753874 0 -1.7357131282 0.4977254426 -1.1276178643 0 -2.6691979342 -0.1846891557 -0.1497627267 0 -3.1079275468 -1.5048323156 -0.3771384534 0 -3.0771771293 0.4883275334 1.0034930706 0 -3.9442296437 -2.1017758928 0.5697664555 0 -2.6952566333 -2.2610358727 -1.6168102263 0 -3.9153763727 -0.1176296566 1.9384528472 0 -4.3478598333 -1.4214810702 1.718760927 0 -0.2852305064 -0.4334390609 0.8099625879 0 0.6556216275 1.9888278197 -0.5897827877 0 0.6298551345 1.7713234407 1.1700026586 0 2.4556304547 0.7363521574 2.3650898378 0 3.9295159593 0.1937215824 1.5548634749 0 2.9830007825 -1.9171766969 1.1506861238 0 1.4818942541 -1.4410076005 1.9504505651 0 4.4015767387 1.7271277552 -0.2309454528 0 0.7350584581 -2.8900584622 -0.5429846468 0 1.0336876001 -1.9558294253 -2.0192330214 0 2.3942552968 -2.6995985179 -1.1452114319 0 2.1523807663 3.2365042632 -1.6644732756 0 3.8872079711 3.4182413963 -1.9182822806 0 3.081147354 1.8996810333 -2.3583569212 0 3.6266076181 2.9204470878 1.825204489 0 2.3744332494 3.7435317784 0.8832076505 0 4.0790552035 4.0703954188 0.5631868968 0 -2.1388146991 0.4601056602 -2.1423883731 0 -1.6256797293 1.556024192 -0.8562774258 0 -2.7292140392 1.5030296394 1.1720346362 0 -4.2884568799 -3.117550662 0.4030521619 0 -3.1029742499 -3.2735317796 -1.6131837428 0 -3.056258294 -1.7591356738 -2.5211896282 0 -1.6085885725 -2.3158478037 -1.7013073177 0 -4.2213938696 0.421481956 2.8278373146 0 -4.9974285327 -1.910727002 2.4361499819 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5153,-.0323,-.819;-.4561,-.1297,-1.2237;2.4594,1.0183,.1707;1.5887,-.9507,-.2045;.3195,-.0781,-.0309;.9397,1.3222,.2249;2.8426,.2538,1.4658;2.2171,-1.1412,1.2003;3.3942,2.1621,-.2198;1.4285,-2.2016,-1.0339;3.1093,2.7071,-1.6255;3.3667,3.2844,.8278;-1.7357,.4977,-1.1276;-2.6692,-.1847,-.1498;-3.1079,-1.5048,-.3771;-3.0772,.4883,1.0035;-3.9442,-2.1018,.5698;-2.6953,-2.261,-1.6168;-3.9154,-.1176,1.9385;-4.3479,-1.4215,1.7188;-.2852,-.4334,.81;.6556,1.9888,-.5898;.6299,1.7713,1.17;2.4556,.7364,2.3651;3.9295,.1937,1.5549;2.983,-1.9172,1.1507;1.4819,-1.441,1.9505;4.4016,1.7271,-.2309;.7351,-2.8901,-.543;1.0337,-1.9558,-2.0192;2.3943,-2.6996,-1.1452;2.1524,3.2365,-1.6645;3.8872,3.4182,-1.9183;3.0811,1.8997,-2.3584;3.6266,2.9204,1.8252;2.3744,3.7435,.8832;4.0791,4.0704,.5632;-2.1388,.4601,-2.1424;-1.6257,1.556,-.8563;-2.7292,1.503,1.172;-4.2885,-3.1176,.4031;-3.103,-3.2735,-1.6132;-3.0563,-1.7591,-2.5212;-1.6086,-2.3158,-1.7013;-4.2214,.4215,2.8278;-4.9974,-1.9107,2.4362; 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 cinmethylin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1659.1926868084 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514205143 0.000000 3.000434 0.000000 1.444480 3.429647 0.000000 1.442154 2.427801 2.185406 0.000000 2.333435 1.423743 2.412861 1.550020 0.000000 2.325331 2.480840 1.550773 2.402466 1.552675 0.000000 2.325820 4.273427 1.551945 2.411030 2.952361 2.510497 0.000000 2.322978 3.747662 2.404619 1.550646 2.499389 2.941363 1.551729 0.000000 2.438624 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6.593552 5.130095 7.482446 7.435862 4.017192 5.031172 5.335023 4.912407 4.244848 2.495987 3.464041 4.945819 1.775355 1.779958 0.000000 3.395787 4.281305 2.895239 4.470126 4.124847 2.950398 4.378491 5.232114 2.187186 5.522191 1.094278 2.772733 4.786063 6.102994 7.197802 6.482191 8.405815 7.329721 7.813384 8.683100 5.053045 2.225296 3.535406 4.751852 4.772930 5.930892 5.949483 3.064654 6.387590 5.323313 5.963678 0.000000 3.872515 5.651050 3.487411 5.225688 5.339930 4.204106 4.749355 5.770856 2.169304 6.197591 1.093842 2.798135 6.385280 7.687342 8.691588 8.100853 9.899111 8.699076 9.394526 10.220927 6.299842 3.775087 4.781233 5.252544 4.739416 6.221161 6.660700 2.443675 7.184855 6.085508 6.344644 1.762689 0.000000 2.534176 4.232931 2.749453 3.871843 4.117665 3.404781 4.170093 4.759950 2.177266 4.615845 1.090803 3.485730 5.165495 6.502996 7.336251 7.156739 8.598924 7.157395 8.454789 9.101822 5.178243 3.003161 4.298212 4.904646 4.352393 5.185694 5.681869 2.509818 5.633943 4.378591 4.805925 1.769514 1.774662 0.000000 4.116496 5.938661 2.778084 4.822704 4.834578 3.512136 2.802593 4.344418 2.193392 6.264312 3.495795 1.093129 6.583557 7.292430 8.353884 7.178520 9.171501 8.869115 8.131682 9.080518 5.251833 3.940411 3.275714 2.536323 2.756786 4.926643 4.861869 2.500468 6.908788 6.729116 6.475104 3.801459 3.785420 4.340700 0.000000 4.144179 5.239545 2.818077 4.882248 4.434294 2.890462 3.568823 4.897516 2.181169 6.317805 2.812088 1.094738 5.609989 6.475814 7.693509 6.350660 8.613441 8.246616 7.455455 8.518493 4.952400 2.864088 2.648662 3.353460 3.933263 5.699607 5.367968 3.068637 6.980408 6.534866 6.754910 2.607118 3.200414 3.795652 1.769962 0.000000 4.603005 6.434380 3.477408 5.657080 5.630000 4.186022 4.112106 5.570738 2.173377 6.993867 2.754865 1.093264 7.030955 8.009554 9.144403 8.014783 10.122689 9.525267 9.129176 10.124671 6.276338 4.169192 4.189384 4.122888 4.004296 6.115350 6.248625 2.495109 7.800888 7.229007 7.182617 3.061032 2.572897 3.774022 1.766289 1.764933 0.000000 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8.400392 6.098415 8.325623 7.160459 6.141241 7.112709 8.191077 7.359996 9.698558 7.308749 10.175516 9.976720 5.398136 3.884174 3.413145 3.390477 2.151538 4.674313 2.152612 1.084411 5.199199 7.504650 6.843022 7.909498 9.213887 8.083298 6.514458 10.425387 6.534198 7.498455 8.251391 9.717452 11.238138 10.137549 9.903913 9.419481 11.030157 5.895382 5.850396 4.289116 2.468309 4.673681 5.326006 5.363479 2.488945 0.000000 C18H26O2 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 0 248.19139999999987 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3031,1.2247,-.1298;.4394,.5342,-1.1321;-2.6058,-.1195,.3037;-1.0563,1.3977,.5741;-.2231,.1879,.0795;-1.3266,-.8857,-.1223;-2.5822,.0331,1.8479;-1.4765,1.1051,2.0378;-3.9354,-.5798,-.2922;-.4672,2.7628,.3141;-3.9697,-.4683,-1.8221;-4.2889,-2.0008,.1697;1.3738,-.4408,-1.5977;2.5555,-.6334,-.6704;3.4627,.4194,-.4344;2.7336,-1.8557,-.0196;4.5199,.2021,.453;3.3079,1.752,-1.1266;3.7954,-2.0607,.8605;4.6908,-1.0229,1.0981;.5205,-.1048,.8281;-1.3748,-1.1487,-1.1793;-1.163,-1.795,.4584;-2.3635,-.9074,2.3568;-3.5512,.392,2.2015;-1.8782,2.0152,2.4866;-.6401,.7667,2.6535;-4.6902,.1091,.1072;.468,2.8789,.8688;-.2587,2.8904,-.7477;-1.1651,3.5369,.6411;-3.301,-1.1956,-2.2927;-4.9798,-.6678,-2.1915;-3.67,.5289,-2.1471;-4.3265,-2.0801,1.2593;-3.5547,-2.7254,-.1969;-5.2666,-2.2963,-.2203;1.6993,-.0685,-2.5719;.8737,-1.4041,-1.7639;2.0261,-2.6586,-.2041;5.2244,1.0061,.6404;4.0794,2.4538,-.8046;3.3896,1.6417,-2.2134;2.3268,2.1871,-.9286;3.9169,-3.0172,1.3562;5.5209,-1.1622,1.7818; 0.6548005 0.1917371 0.1806132 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= 596 RedAO= T EigKep= 1.37D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.24D-07 NBFU= 594 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= 615 615 615 615 615 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.298371087825 -852.298371088 1 8.484239499932e+02 -5.300337798818e+03 1.940474211443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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 5.1987 238.49 0.0034 0.000 73 76 -0.32770 73 77 -0.29325 74 76 0.12904 75 76 0.39011 75 77 -0.36402 -852.107324024 2 Singlet-A 5.5431 223.67 0.0057 0.000 72 76 0.29766 73 76 0.11005 74 76 0.61202 75 76 -0.13737 3 Singlet-A 5.7722 214.79 0.0250 0.000 73 76 0.31953 73 77 -0.26391 74 77 -0.12244 75 76 0.40370 75 77 0.36348 4 Singlet-A 5.8064 213.53 0.0025 0.000 72 77 0.24403 73 76 0.13410 74 77 0.62803 75 76 0.13462 5 Singlet-A 5.9675 207.77 0.0037 0.000 75 78 0.64327 75 79 0.24490 75 80 0.13131 6 Singlet-A 6.0079 206.37 0.0005 0.000 72 76 0.63331 74 76 -0.30060 7 Singlet-A 6.1420 201.86 0.0226 0.000 72 77 0.13633 74 78 0.66434 8 Singlet-A 6.2166 199.44 0.0041 0.000 72 77 0.53614 73 78 0.35156 73 79 0.12067 74 77 -0.22146 9 Singlet-A 6.2260 199.14 0.0060 0.000 72 77 -0.33274 73 78 0.53620 73 79 0.16629 73 80 0.11019 74 77 0.14547 74 78 0.14923 10 Singlet-A 6.3036 196.69 0.0010 0.000 75 78 -0.19171 75 79 0.60459 75 80 -0.19763 75 82 0.18033 PT34912.700S Sat Sep 7 03:41:30 2024 -19.12488 -19.11327 -10.22301 -10.22232 -10.22181 -10.21890 -10.18832 -10.18228 -10.17953 -10.17898 -10.17738 -10.17609 -10.17424 -10.16743 -10.16687 -10.16599 -10.16491 -10.16055 -10.15480 -10.15030 -1.05188 -1.03025 -0.86688 -0.81352 -0.80030 -0.78046 -0.76894 -0.75386 -0.74584 -0.69805 -0.68346 -0.68082 -0.66791 -0.61576 -0.60336 -0.60214 -0.57868 -0.55404 -0.54417 -0.51263 -0.50648 -0.49376 -0.48708 -0.47189 -0.46218 -0.45196 -0.44456 -0.43751 -0.43327 -0.42762 -0.41914 -0.41677 -0.40878 -0.40431 -0.40230 -0.39273 -0.39081 -0.38208 -0.37523 -0.36527 -0.36073 -0.35914 -0.35378 -0.34666 -0.34452 -0.33616 -0.33382 -0.32976 -0.31782 -0.30775 -0.30188 -0.26828 -0.25959 -0.25448 -0.24959 -0.02328 -0.01707 -0.00467 0.00424 0.01024 0.01238 0.01687 0.02374 0.02807 0.03229 0.03495 0.03925 0.04064 0.04680 0.05302 0.05543 0.05971 0.06190 0.06960 0.07030 0.07302 0.07601 0.07801 0.08020 0.08761 0.08909 0.09567 0.09799 0.10178 0.10294 0.10700 0.10923 0.11265 0.11718 0.11926 0.12070 0.12437 0.12806 0.13139 0.13427 0.13809 0.14125 0.14337 0.14856 0.15186 0.15449 0.15519 0.15909 0.16405 0.16578 0.16957 0.17049 0.17365 0.17538 0.17847 0.18162 0.18532 0.18690 0.18816 0.19417 0.19559 0.19761 0.20173 0.20240 0.20853 0.21009 0.21128 0.21475 0.21648 0.21796 0.22258 0.22300 0.22504 0.22713 0.23183 0.23481 0.23781 0.23963 0.24427 0.24545 0.25104 0.25309 0.25437 0.25742 0.25989 0.26311 0.26378 0.26930 0.27296 0.27332 0.27519 0.28168 0.28399 0.28917 0.29252 0.29405 0.30026 0.30663 0.30839 0.31131 0.31656 0.31948 0.32104 0.32434 0.32867 0.33456 0.33855 0.34084 0.34509 0.35019 0.35622 0.36013 0.36341 0.36703 0.37165 0.37818 0.38152 0.38767 0.39290 0.39695 0.40373 0.41153 0.42069 0.42707 0.43174 0.43603 0.44459 0.45812 0.46409 0.46851 0.47640 0.49389 0.50171 0.50864 0.51144 0.51772 0.52930 0.53703 0.53909 0.54655 0.54857 0.55189 0.55659 0.56277 0.56763 0.57038 0.58108 0.58785 0.59403 0.59726 0.60158 0.60823 0.60929 0.61805 0.62512 0.63193 0.63705 0.64204 0.64718 0.65227 0.65876 0.66157 0.67069 0.67325 0.67693 0.68202 0.68686 0.69188 0.69347 0.69639 0.70001 0.70249 0.70764 0.71264 0.71753 0.71969 0.72445 0.73044 0.73375 0.73437 0.73901 0.74159 0.74664 0.75045 0.75670 0.76085 0.76582 0.76754 0.77159 0.77951 0.78748 0.79326 0.80301 0.81121 0.81667 0.82543 0.82842 0.82933 0.83458 0.83837 0.84858 0.86153 0.86477 0.88844 0.89767 0.90864 0.91818 0.93776 0.94472 0.94866 0.95406 0.97147 0.97622 0.97813 0.99008 1.01100 1.02454 1.03161 1.03902 1.04679 1.05899 1.06353 1.07627 1.08947 1.09619 1.10509 1.12485 1.14004 1.14249 1.16148 1.16964 1.17582 1.18564 1.20322 1.21177 1.23887 1.25196 1.25906 1.28776 1.30108 1.30249 1.31968 1.32842 1.34982 1.36381 1.37750 1.39740 1.41722 1.42975 1.44077 1.45320 1.45666 1.46465 1.46801 1.47193 1.48351 1.48673 1.49216 1.49737 1.50291 1.50626 1.51384 1.51784 1.52047 1.53542 1.54247 1.55100 1.55366 1.55828 1.56762 1.56966 1.57823 1.58274 1.58691 1.59219 1.59355 1.61046 1.61331 1.61868 1.62723 1.63437 1.63976 1.64412 1.64635 1.65291 1.65946 1.66494 1.67277 1.68215 1.69304 1.69893 1.71011 1.71724 1.71912 1.72890 1.73469 1.73999 1.74363 1.74609 1.75897 1.76065 1.76737 1.78285 1.78513 1.78844 1.79650 1.80780 1.81684 1.81849 1.82985 1.83869 1.84365 1.84940 1.86148 1.86878 1.87782 1.89067 1.90332 1.91285 1.91734 1.92355 1.92724 1.93815 1.94325 1.94701 1.95144 1.95937 1.96966 1.97816 1.99034 2.00979 2.02602 2.03357 2.04068 2.04574 2.04892 2.06147 2.07979 2.09278 2.10279 2.11650 2.13024 2.13149 2.14642 2.15283 2.16041 2.16321 2.17515 2.18685 2.19491 2.21446 2.22525 2.24234 2.24850 2.26520 2.28283 2.29170 2.29748 2.31559 2.32103 2.33110 2.34569 2.37511 2.38348 2.39145 2.39914 2.40591 2.41453 2.42459 2.42920 2.45530 2.46850 2.47790 2.49215 2.50350 2.51677 2.52489 2.52552 2.53399 2.53689 2.54217 2.54956 2.55354 2.55877 2.55998 2.57704 2.58663 2.59065 2.60478 2.62825 2.63816 2.65136 2.65886 2.66026 2.66603 2.67058 2.68803 2.69612 2.69997 2.70519 2.71277 2.72565 2.72842 2.73475 2.73776 2.74722 2.75351 2.76785 2.77334 2.77536 2.78774 2.81737 2.82600 2.82665 2.83878 2.85141 2.85916 2.87628 2.88096 2.89298 2.90506 2.91350 2.91982 2.93048 2.94440 2.95807 2.96307 2.97317 2.98378 2.99570 3.01843 3.03572 3.05205 3.05432 3.05983 3.09815 3.10917 3.11864 3.12782 3.15018 3.16218 3.17852 3.20280 3.21038 3.22491 3.24367 3.25540 3.26372 3.29101 3.31433 3.31962 3.34130 3.36463 3.39644 3.40332 3.42439 3.45955 3.54323 3.57133 3.59260 3.65165 3.66898 3.70168 3.74259 3.77811 3.80012 3.80390 3.81359 3.83699 3.84671 3.84952 3.85070 3.87086 3.89001 3.97151 4.03462 4.04896 4.05668 4.08015 4.09163 4.13281 4.16590 4.18110 4.19199 4.20905 4.30204 4.30807 4.31650 4.32562 4.38430 4.43685 4.48736 4.85369 5.19610 5.24700 5.45513 5.52524 5.67677 5.76376 23.61048 23.77843 23.82650 23.84601 23.89198 23.91145 23.92804 23.94844 23.96852 23.97673 23.98224 23.99717 24.00056 24.01377 24.03799 24.08711 24.09408 24.18919 49.99366 50.02550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.032360 -0.010509 -0.155658 0.182023 -0.206028 -0.523797 -0.306954 -0.532684 0.311164 -0.366940 -0.570351 -0.561671 -0.618141 0.591235 0.289977 -0.139934 -0.299325 -0.546746 -0.306987 -0.058614 0.176606 0.165359 0.163336 0.150549 0.154274 0.150139 0.144207 0.141005 0.145887 0.174222 0.149227 0.127907 0.137210 0.168185 0.139329 0.141446 0.142883 0.166826 0.119059 0.109965 0.115143 0.136081 0.160104 0.171636 0.122567 0.124426 -0.00000 0.8772 -1.3720 1.2817 2.0723 -122.4361 -122.1175 -123.6156 5.1305 -0.5246 0.9825 0.2870 0.6056 -0.8925 5.1305 -0.5246 0.9825 -8.1811 6.0523 -10.2944 8.0398 8.2169 21.0379 0.0976 1.8107 5.0717 -12.2458 -6544.3158 -1505.7927 -1057.3137 85.3528 125.3997 -27.8061 -11.7236 -24.8732 -8.1274 -1370.9537 -1273.3635 -425.2082 -31.1002 14.1336 -10.2115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum cinmethylin CONF22gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2983711 RMSD=4.679e-09 PG=C01 [X(C18H26O2)] 0 2.5153382445 -0.0322709166 -0.8190487701 0 -0.4560827986 -0.1296860969 -1.2237323356 0 2.4594037232 1.0183378122 0.1707063865 0 1.5887356885 -0.9507130656 -0.2044922818 0 0.3195120036 -0.0780723004 -0.0309063153 0 0.9396592535 1.3222112546 0.2248754397 0 2.8426438168 0.2538490624 1.4657802262 0 2.217134939 -1.1411785078 1.200263886 0 3.3942497403 2.1620977351 -0.2197609341 0 1.4284564681 -2.2015923343 -1.0338954488 0 3.1093083422 2.7071494515 -1.6255186402 0 3.366695013 3.2844094307 0.827753874 0 -1.7357131282 0.4977254426 -1.1276178643 0 -2.6691979342 -0.1846891557 -0.1497627267 0 -3.1079275468 -1.5048323156 -0.3771384534 0 -3.0771771293 0.4883275334 1.0034930706 0 -3.9442296437 -2.1017758928 0.5697664555 0 -2.6952566333 -2.2610358727 -1.6168102263 0 -3.9153763727 -0.1176296566 1.9384528472 0 -4.3478598333 -1.4214810702 1.718760927 0 -0.2852305064 -0.4334390609 0.8099625879 0 0.6556216275 1.9888278197 -0.5897827877 0 0.6298551345 1.7713234407 1.1700026586 0 2.4556304547 0.7363521574 2.3650898378 0 3.9295159593 0.1937215824 1.5548634749 0 2.9830007825 -1.9171766969 1.1506861238 0 1.4818942541 -1.4410076005 1.9504505651 0 4.4015767387 1.7271277552 -0.2309454528 0 0.7350584581 -2.8900584622 -0.5429846468 0 1.0336876001 -1.9558294253 -2.0192330214 0 2.3942552968 -2.6995985179 -1.1452114319 0 2.1523807663 3.2365042632 -1.6644732756 0 3.8872079711 3.4182413963 -1.9182822806 0 3.081147354 1.8996810333 -2.3583569212 0 3.6266076181 2.9204470878 1.825204489 0 2.3744332494 3.7435317784 0.8832076505 0 4.0790552035 4.0703954188 0.5631868968 0 -2.1388146991 0.4601056602 -2.1423883731 0 -1.6256797293 1.556024192 -0.8562774258 0 -2.7292140392 1.5030296394 1.1720346362 0 -4.2884568799 -3.117550662 0.4030521619 0 -3.1029742499 -3.2735317796 -1.6131837428 0 -3.056258294 -1.7591356738 -2.5211896282 0 -1.6085885725 -2.3158478037 -1.7013073177 0 -4.2213938696 0.421481956 2.8278373146 0 -4.9974285327 -1.910727002 2.4361499819 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5153,-.0323,-.819;-.4561,-.1297,-1.2237;2.4594,1.0183,.1707;1.5887,-.9507,-.2045;.3195,-.0781,-.0309;.9397,1.3222,.2249;2.8426,.2538,1.4658;2.2171,-1.1412,1.2003;3.3942,2.1621,-.2198;1.4285,-2.2016,-1.0339;3.1093,2.7071,-1.6255;3.3667,3.2844,.8278;-1.7357,.4977,-1.1276;-2.6692,-.1847,-.1498;-3.1079,-1.5048,-.3771;-3.0772,.4883,1.0035;-3.9442,-2.1018,.5698;-2.6953,-2.261,-1.6168;-3.9154,-.1176,1.9385;-4.3479,-1.4215,1.7188;-.2852,-.4334,.81;.6556,1.9888,-.5898;.6299,1.7713,1.17;2.4556,.7364,2.3651;3.9295,.1937,1.5549;2.983,-1.9172,1.1507;1.4819,-1.441,1.9505;4.4016,1.7271,-.2309;.7351,-2.8901,-.543;1.0337,-1.9558,-2.0192;2.3943,-2.6996,-1.1452;2.1524,3.2365,-1.6645;3.8872,3.4182,-1.9183;3.0811,1.8997,-2.3584;3.6266,2.9204,1.8252;2.3744,3.7435,.8832;4.0791,4.0704,.5632;-2.1388,.4601,-2.1424;-1.6257,1.556,-.8563;-2.7292,1.503,1.172;-4.2885,-3.1176,.4031;-3.103,-3.2735,-1.6132;-3.0563,-1.7591,-2.5212;-1.6086,-2.3158,-1.7013;-4.2214,.4215,2.8278;-4.9974,-1.9107,2.4362; 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 cinmethylin CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1014 A 1014 1446 1134 75 75 1659.1926868084 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514205143 0.000000 3.000434 0.000000 1.444480 3.429647 0.000000 1.442154 2.427801 2.185406 0.000000 2.333435 1.423743 2.412861 1.550020 0.000000 2.325331 2.480840 1.550773 2.402466 1.552675 0.000000 2.325820 4.273427 1.551945 2.411030 2.952361 2.510497 0.000000 2.322978 3.747662 2.404619 1.550646 2.499389 2.941363 1.551729 0.000000 2.438624 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3.809996 2.412188 1.397273 2.765598 0.000000 5.723121 3.116258 6.365535 4.697252 4.045893 5.426240 6.818750 5.772485 7.654929 4.165133 7.640413 8.571763 2.961553 2.542464 1.509612 3.817179 2.523176 0.000000 6.997513 4.686819 6.712166 5.965022 4.670570 5.346107 6.784707 6.261012 7.955230 6.460209 8.368241 8.113944 3.811874 2.432715 2.817493 1.394242 2.410596 4.326983 0.000000 7.448078 5.047071 7.395135 6.258090 5.162407 6.141449 7.387427 6.591401 8.748724 6.446047 9.156372 9.080400 4.313761 2.799811 2.436632 2.402834 1.394958 3.816017 1.391163 0.000000 3.264628 2.063340 3.170067 2.192816 1.095016 2.219232 3.268954 2.629651 4.619060 3.076183 5.226639 5.211456 2.593296 2.581908 3.244181 2.946536 4.028563 3.877830 3.814602 4.278680 0.000000 2.756075 2.475052 2.184908 3.108062 2.167346 1.090286 3.466779 3.929317 2.768939 4.284172 2.758498 3.322328 2.868995 3.996526 5.139570 4.327102 6.263883 5.508585 5.632332 6.480309 2.951587 0.000000 3.280903 3.243928 2.216490 3.196587 2.226827 1.091305 2.699379 3.317083 3.118658 4.612916 3.852064 3.145927 3.535113 4.056047 5.205561 3.926308 6.023573 5.923058 4.981746 5.939089 2.414123 1.773363 0.000000 3.276139 4.701887 2.212431 3.193814 3.311659 2.687363 1.091488 2.222346 3.097614 4.608655 4.498477 3.112240 5.461072 5.782445 6.595142 5.703282 7.227473 7.167392 6.442129 7.166691 3.361421 3.679674 2.415130 0.000000 2.772441 5.201794 2.181081 3.143933 3.952299 3.461445 1.092173 2.199988 2.703758 4.323714 4.135806 3.224563 6.275583 6.825831 7.492885 7.034526 8.260484 7.744221 7.860434 8.435087 4.325771 4.305845 3.677595 1.767273 0.000000 2.766122 4.545358 3.138751 2.171298 3.445669 3.940305 2.198258 1.091413 4.322931 2.696275 5.395151 5.225706 5.769635 6.053101 6.293146 6.521800 6.953996 6.326127 7.172625 7.369528 3.605400 4.868552 4.375237 2.965487 2.348434 0.000000 3.274549 3.943445 3.189262 2.212596 2.671049 3.302576 2.226900 1.092363 4.620529 3.080205 5.713426 5.209845 4.856561 4.818796 5.146670 5.040257 5.637883 5.553952 5.557158 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6.593552 5.130095 7.482446 7.435862 4.017192 5.031172 5.335023 4.912407 4.244848 2.495987 3.464041 4.945819 1.775355 1.779958 0.000000 3.395787 4.281305 2.895239 4.470126 4.124847 2.950398 4.378491 5.232114 2.187186 5.522191 1.094278 2.772733 4.786063 6.102994 7.197802 6.482191 8.405815 7.329721 7.813384 8.683100 5.053045 2.225296 3.535406 4.751852 4.772930 5.930892 5.949483 3.064654 6.387590 5.323313 5.963678 0.000000 3.872515 5.651050 3.487411 5.225688 5.339930 4.204106 4.749355 5.770856 2.169304 6.197591 1.093842 2.798135 6.385280 7.687342 8.691588 8.100853 9.899111 8.699076 9.394526 10.220927 6.299842 3.775087 4.781233 5.252544 4.739416 6.221161 6.660700 2.443675 7.184855 6.085508 6.344644 1.762689 0.000000 2.534176 4.232931 2.749453 3.871843 4.117665 3.404781 4.170093 4.759950 2.177266 4.615845 1.090803 3.485730 5.165495 6.502996 7.336251 7.156739 8.598924 7.157395 8.454789 9.101822 5.178243 3.003161 4.298212 4.904646 4.352393 5.185694 5.681869 2.509818 5.633943 4.378591 4.805925 1.769514 1.774662 0.000000 4.116496 5.938661 2.778084 4.822704 4.834578 3.512136 2.802593 4.344418 2.193392 6.264312 3.495795 1.093129 6.583557 7.292430 8.353884 7.178520 9.171501 8.869115 8.131682 9.080518 5.251833 3.940411 3.275714 2.536323 2.756786 4.926643 4.861869 2.500468 6.908788 6.729116 6.475104 3.801459 3.785420 4.340700 0.000000 4.144179 5.239545 2.818077 4.882248 4.434294 2.890462 3.568823 4.897516 2.181169 6.317805 2.812088 1.094738 5.609989 6.475814 7.693509 6.350660 8.613441 8.246616 7.455455 8.518493 4.952400 2.864088 2.648662 3.353460 3.933263 5.699607 5.367968 3.068637 6.980408 6.534866 6.754910 2.607118 3.200414 3.795652 1.769962 0.000000 4.603005 6.434380 3.477408 5.657080 5.630000 4.186022 4.112106 5.570738 2.173377 6.993867 2.754865 1.093264 7.030955 8.009554 9.144403 8.014783 10.122689 9.525267 9.129176 10.124671 6.276338 4.169192 4.189384 4.122888 4.004296 6.115350 6.248625 2.495109 7.800888 7.229007 7.182617 3.061032 2.572897 3.774022 1.766289 1.764933 0.000000 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8.400392 6.098415 8.325623 7.160459 6.141241 7.112709 8.191077 7.359996 9.698558 7.308749 10.175516 9.976720 5.398136 3.884174 3.413145 3.390477 2.151538 4.674313 2.152612 1.084411 5.199199 7.504650 6.843022 7.909498 9.213887 8.083298 6.514458 10.425387 6.534198 7.498455 8.251391 9.717452 11.238138 10.137549 9.903913 9.419481 11.030157 5.895382 5.850396 4.289116 2.468309 4.673681 5.326006 5.363479 2.488945 0.000000 C18H26O2 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 0 248.19139999999987 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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3031,1.2247,-.1298;.4394,.5342,-1.1321;-2.6058,-.1195,.3037;-1.0563,1.3977,.5741;-.2231,.1879,.0795;-1.3266,-.8857,-.1223;-2.5822,.0331,1.8479;-1.4765,1.1051,2.0378;-3.9354,-.5798,-.2922;-.4672,2.7628,.3141;-3.9697,-.4683,-1.8221;-4.2889,-2.0008,.1697;1.3738,-.4408,-1.5977;2.5555,-.6334,-.6704;3.4627,.4194,-.4344;2.7336,-1.8557,-.0196;4.5199,.2021,.453;3.3079,1.752,-1.1266;3.7954,-2.0607,.8605;4.6908,-1.0229,1.0981;.5205,-.1048,.8281;-1.3748,-1.1487,-1.1793;-1.163,-1.795,.4584;-2.3635,-.9074,2.3568;-3.5512,.392,2.2015;-1.8782,2.0152,2.4866;-.6401,.7667,2.6535;-4.6902,.1091,.1072;.468,2.8789,.8688;-.2587,2.8904,-.7477;-1.1651,3.5369,.6411;-3.301,-1.1956,-2.2927;-4.9798,-.6678,-2.1915;-3.67,.5289,-2.1471;-4.3265,-2.0801,1.2593;-3.5547,-2.7254,-.1969;-5.2666,-2.2963,-.2203;1.6993,-.0685,-2.5719;.8737,-1.4041,-1.7639;2.0261,-2.6586,-.2041;5.2244,1.0061,.6404;4.0794,2.4538,-.8046;3.3896,1.6417,-2.2134;2.3268,2.1871,-.9286;3.9169,-3.0172,1.3562;5.5209,-1.1622,1.7818; 0.6548005 0.1917371 0.1806132 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= 1014 RedAO= T EigKep= 1.16D-06 NBF= 1014 NBsUse= 1011 1.00D-06 EigRej= 8.53D-07 NBFU= 1011 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= 1126 1126 1126 1126 1126 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.304866351969 -852.353641018633 -0.048774666664 -852.353606879615 0.000034139018 -852.353855697864 -0.000248818249 -852.353872654376 -0.000016956512 -852.353875115278 -0.000002460902 -852.353875401155 -0.000000285877 -852.353875431208 -0.000000030053 -852.353875432271 -0.000000001063 -852.353875432516 -0.000000000244 -852.353875432614 -0.000000000099 -852.353875433 11 8.482100143959e+02 -5.300368706607e+03 1.940663550484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412985838 LenY= 1411698748 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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1.78763 1.79216 1.80206 1.80963 1.81214 1.82929 1.83921 1.85493 1.85760 1.86556 1.87517 1.88103 1.89748 1.90959 1.90987 1.91389 1.93003 1.94108 1.94693 1.95957 1.97217 1.97955 1.97988 1.98668 1.99494 2.00099 2.01457 2.01538 2.02138 2.02978 2.03671 2.04435 2.05683 2.06731 2.07302 2.07728 2.08325 2.08508 2.09669 2.10116 2.10345 2.11113 2.12208 2.12905 2.13903 2.14251 2.16176 2.17029 2.17618 2.18220 2.18371 2.19307 2.19747 2.21481 2.23751 2.24131 2.24744 2.27355 2.28385 2.29796 2.30546 2.30961 2.32150 2.33009 2.34548 2.35212 2.37000 2.37627 2.39800 2.40915 2.41977 2.42888 2.43548 2.44045 2.44542 2.46780 2.47871 2.48770 2.49305 2.50451 2.50637 2.51451 2.52995 2.53162 2.54070 2.56208 2.57148 2.59365 2.61063 2.63522 2.66690 2.68977 2.71786 2.73642 2.74563 2.76629 2.77422 2.78185 2.78996 2.80184 2.80515 2.81015 2.81481 2.82293 2.82926 2.84061 2.84451 2.85515 2.86967 2.87759 2.88292 2.88980 2.89804 2.90217 2.90424 2.90736 2.91204 2.92212 2.93019 2.93168 2.94144 2.95512 2.95857 2.96990 2.97426 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4.05682 4.05984 4.06903 4.07117 4.08144 4.08833 4.09268 4.11476 4.12867 4.13487 4.14660 4.15665 4.17625 4.18618 4.19389 4.20165 4.20272 4.22532 4.24628 4.28219 4.29219 4.29833 4.30705 4.31334 4.31577 4.32168 4.32435 4.33673 4.34285 4.35431 4.36586 4.36960 4.37896 4.38138 4.38406 4.38601 4.39148 4.39773 4.40636 4.41108 4.41610 4.42440 4.43787 4.44107 4.44774 4.45762 4.46035 4.46823 4.47346 4.47767 4.48493 4.48895 4.49726 4.50010 4.50695 4.51979 4.52375 4.53802 4.55436 4.55506 4.56638 4.57821 4.58085 4.59418 4.59839 4.60934 4.62295 4.63008 4.63728 4.65893 4.66797 4.67211 4.68004 4.68412 4.69084 4.69524 4.70721 4.73398 4.74060 4.74112 4.75141 4.77052 4.77320 4.78138 4.78778 4.79809 4.80736 4.82749 4.83762 4.84960 4.85693 4.86399 4.88801 4.89828 4.91823 4.93060 4.97177 4.97641 4.99876 5.01095 5.02792 5.03573 5.09238 5.12731 5.21119 5.23065 5.28895 5.31880 5.33360 5.34370 5.34793 5.41483 5.46198 5.46706 5.49259 5.50801 5.52596 5.57135 5.60529 5.64265 5.67148 5.68856 5.72460 5.74804 5.75954 5.76433 5.77331 5.78398 5.79748 5.80640 5.81033 5.81682 5.82518 5.83871 5.84241 5.84436 5.86341 5.86549 5.87427 5.88784 5.90017 5.91887 5.93397 5.94255 5.95590 5.98705 5.99792 6.02190 6.04795 6.08715 6.18704 6.21230 6.28104 6.51564 6.55582 6.61505 6.61904 6.71852 7.09770 7.12300 7.15695 7.18538 7.18936 7.20672 7.21640 7.25753 7.27947 7.29032 7.30250 7.31379 7.31517 7.32249 7.32829 7.33675 7.35069 7.35521 7.35914 7.36463 7.40344 7.44239 7.45597 7.46171 7.47288 7.48252 7.49328 7.51607 7.53018 7.54419 7.55466 7.56068 7.58175 7.59347 7.60615 7.63308 7.65542 7.66424 7.69055 7.69734 7.71344 7.74395 7.76137 7.76528 7.77900 7.82891 7.83476 7.86338 7.87765 7.89330 7.90127 7.93926 7.95049 7.96134 7.96555 7.97343 7.99209 7.99840 8.03492 8.04498 8.09769 8.10605 8.13584 8.15689 8.16332 8.18485 8.21548 8.23875 8.24915 8.29663 8.32049 8.34823 8.37341 8.40132 8.41806 8.42892 8.44505 8.49123 8.49975 8.55992 8.58830 8.60040 8.68945 8.71309 8.77315 8.82684 8.91056 9.05439 9.17486 9.39827 14.52408 14.55265 14.57886 14.61574 14.66109 14.70069 14.96611 15.01929 15.14269 15.26025 23.96850 24.24218 24.36353 24.40760 24.42335 24.43854 24.45239 24.46198 24.47120 24.53999 24.54741 24.56823 24.74540 24.96502 24.98011 25.35827 25.40322 25.78076 50.33492 50.38865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.823594 -0.577510 0.341098 0.382795 0.326568 -0.687494 -0.028265 -0.176220 -0.123180 -0.477600 -0.514058 -0.432306 -0.184202 0.804539 0.638940 -0.392590 -0.579374 -0.686927 -0.337548 -0.286965 0.173844 0.145872 0.163584 0.155206 0.128953 0.124814 0.146808 0.111257 0.161127 0.155418 0.141273 0.153430 0.137039 0.165848 0.149033 0.158236 0.139919 0.153615 0.120220 0.127516 0.119093 0.129863 0.172925 0.216954 0.131107 0.130940 -0.00000 0.8032 -1.2765 1.1966 1.9252 -122.4008 -122.1242 -123.4579 4.8800 -0.6067 0.9204 0.2602 0.5368 -0.7970 4.8800 -0.6067 0.9204 -9.3381 6.2951 -10.2462 7.1796 8.4386 19.6209 -0.0679 2.0063 4.6860 -11.5508 -6548.3371 -1508.4595 -1057.1993 80.3131 117.0238 -27.6092 -11.0083 -24.8510 -7.9371 -1371.2533 -1273.8718 -425.5322 -29.3511 13.6307 -9.8429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-07T00:00:00.000 0 Single Point cinmethylin CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.3538754 RMSD=4.176e-09 Dipole=-0.3437268,0.098401,0.6677494 Quadrupole=-1.6838936,2.8651106,-1.181217,1.9590197,1.9065331,0.6456248 PG=C01 [X(C18H26O2)] 0 2.5153382445 -0.0322709166 -0.8190487701 0 -0.4560827986 -0.1296860969 -1.2237323356 0 2.4594037232 1.0183378122 0.1707063865 0 1.5887356885 -0.9507130656 -0.2044922818 0 0.3195120036 -0.0780723004 -0.0309063153 0 0.9396592535 1.3222112546 0.2248754397 0 2.8426438168 0.2538490624 1.4657802262 0 2.217134939 -1.1411785078 1.200263886 0 3.3942497403 2.1620977351 -0.2197609341 0 1.4284564681 -2.2015923343 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