Gaussian 09 GINC-KIMIK2023 CBGUSER 000182217 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,14,15,16,17,12,13,10,9,6,18,4,8,11,5,7,3,2,1/E:(2,3)(4,5)/CRV:6.3,11.3,13.3,18.1/rA:45OO1CCCCCC3CCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3s5;s3;s4s9;s1s7;s8;s11s12;s5;s5;s7;s7;s1s2;s18;s4;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8742.inp" -scrdir="/scratch/" chk=000182217.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182217 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 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 11 18 18 6 7 8 9 5 6 10 20 8 14 15 21 22 11 16 17 12 10 23 24 25 26 13 27 13 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 43 44 45 1.4771 1.3711 1.2102 1.5618 1.542 1.5332 1.5641 1.5786 1.5578 1.5541 1.0935 1.5327 1.5308 1.5362 1.0958 1.095 1.56 1.5358 1.5418 1.3314 1.5512 1.0984 1.1015 1.0992 1.1002 1.5341 1.1139 1.4991 1.087 1.1122 1.1115 1.097 1.0945 1.0952 1.0944 1.0958 1.0952 1.0949 1.0979 1.0949 1.0955 1.0945 1.0967 1.4906 1.1012 1.1012 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 11 6 6 6 7 7 8 5 5 5 6 6 10 4 4 4 8 8 14 3 3 3 4 4 21 3 3 3 11 11 16 3 3 5 3 3 3 10 10 23 4 4 4 9 9 25 1 1 1 7 7 13 8 8 13 11 11 11 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 1 1 2 18 18 18 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 7 8 9 8 9 9 6 10 20 10 20 20 8 14 15 14 15 15 4 21 22 21 22 22 11 16 17 16 17 17 5 12 12 10 23 24 23 24 24 9 25 26 25 26 26 7 13 27 13 27 27 13 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 2 19 19 43 44 45 44 45 45 118.1568 118.2084 101.3371 101.0917 112.5276 116.5388 105.1526 101.5731 109.4905 113.5285 100.9165 115.9327 114.0411 100.7395 113.1782 110.4034 112.1793 110.7547 109.3664 94.0965 114.0341 113.4829 113.7038 113.7294 107.575 109.3436 111.9981 110.3769 109.213 106.9404 108.8315 107.1518 124.2549 128.5818 103.5037 111.6099 110.6724 111.5538 112.872 106.7307 103.6423 112.4942 110.6582 112.081 111.4151 106.6506 105.0778 107.475 107.1339 115.1319 110.9075 110.6039 122.372 122.4265 115.2013 114.999 108.6113 108.9345 109.3674 109.0712 105.425 111.5067 111.3061 111.3031 107.8003 106.9976 107.7174 111.3159 111.6639 111.1497 107.6651 107.6793 107.1566 111.2116 111.0918 111.7207 107.7662 107.5485 107.2998 110.9926 111.8971 111.491 107.0497 107.3697 107.8083 122.3461 109.0973 128.5563 110.5934 112.4011 110.6911 107.8093 107.101 108.0421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 18 18 18 11 11 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 14 14 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 14 14 14 3 3 3 16 16 16 17 17 17 3 3 3 11 11 11 17 17 17 3 3 3 11 11 11 16 16 16 3 3 5 5 3 3 3 23 23 23 24 24 24 1 1 1 7 7 7 27 27 27 8 8 8 28 28 28 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 11 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 7 13 27 2 19 4 21 22 4 21 22 4 21 22 11 16 17 11 16 17 11 16 17 5 12 5 12 5 12 10 23 24 10 23 24 10 23 24 8 14 15 8 14 15 8 14 15 3 21 22 3 21 22 3 21 22 9 25 26 9 25 26 9 25 26 3 12 3 12 3 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 13 27 1 13 27 1 13 27 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 28 13 28 4 25 26 4 25 26 4 25 26 12 29 30 12 29 30 12 29 30 11 29 30 11 29 30 43 44 45 43 44 45 -146.9604 89.9506 -28.9389 0.5192 -179.6523 176.1508 57.9063 -65.7503 52.7182 -65.5264 170.817 -55.3997 -173.6442 62.6992 -163.453 75.3504 -46.0776 -45.8086 -167.0052 71.5668 75.7563 -45.4403 -166.8683 -31.1511 149.9868 -158.385 22.7529 73.7749 -105.0873 34.2 -85.9 155.3876 163.7177 43.6177 -75.0947 -70.9073 168.9927 50.2804 38.3695 158.3153 -78.7198 -67.7437 52.202 175.167 163.5413 -76.5129 46.452 -56.2481 62.2669 -174.1443 56.4793 174.9943 -61.4169 -179.8002 -61.2853 62.3035 69.7508 -51.527 -170.708 -36.8078 -158.0857 82.7334 -161.8175 76.9047 -42.2763 -4.2055 174.5913 -124.8655 53.9314 112.6245 -68.5787 -63.2394 57.1825 177.3603 49.9298 170.3516 -69.4705 173.2235 -66.3546 53.8232 -65.3018 55.0621 174.6659 -176.0079 -55.644 63.9597 59.8587 -179.7774 -60.1736 -65.7653 52.2624 178.7969 57.1051 175.1328 -58.3327 174.7169 -67.2555 59.2791 -53.5776 66.4558 -173.76 -174.8495 -54.8161 64.9681 68.7358 -171.2307 -51.4465 68.516 -171.9662 -51.136 -172.6344 -53.1166 67.7135 -54.7725 64.7453 -174.4245 -1.2428 178.9647 -179.8519 0.3556 1.5015 123.0566 -117.5206 121.6398 -116.8051 2.6177 -118.1911 3.364 122.7869 84.4095 -38.4868 -152.8319 -32.2649 -155.1612 90.4937 -158.9543 78.1494 -36.1957 5.8277 128.3186 -116.8576 -174.3659 -51.875 62.9488 119.7862 -0.7627 -121.6782 -60.3991 179.052 58.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 13013 LenP2D= 42603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.72D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00255 0.00292 0.00314 0.00358 0.00419 0.00537 0.00743 0.00854 0.01102 0.01308 0.01638 0.01737 0.02084 0.02288 0.03048 0.03151 0.03524 0.03704 0.04216 0.04259 0.04317 0.04380 0.04411 0.04489 0.04901 0.05128 0.05184 0.05265 0.05347 0.05362 0.05385 0.05400 0.05526 0.05541 0.05571 0.05591 0.05613 0.05684 0.05744 0.05838 0.06310 0.06787 0.06826 0.06918 0.07152 0.07268 0.07345 0.07630 0.07709 0.08373 0.09248 0.09496 0.09948 0.10109 0.10809 0.11050 0.12551 0.13325 0.15072 0.15670 0.15969 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16049 0.16129 0.16220 0.16382 0.16508 0.17125 0.21173 0.22385 0.22738 0.23603 0.24139 0.24907 0.25042 0.25370 0.26169 0.26510 0.26968 0.27265 0.27831 0.28374 0.28673 0.28892 0.29217 0.29632 0.30472 0.31834 0.32233 0.32412 0.32509 0.33456 0.33513 0.33588 0.33618 0.33661 0.33674 0.33792 0.33848 0.33970 0.34030 0.34093 0.34153 0.34190 0.34217 0.34218 0.34240 0.34245 0.34273 0.34295 0.34306 0.34355 0.34394 0.34635 0.35108 0.35454 0.49442 0.56239 0.92115 RFO step: Lambda=-3.44982513D-07. 1 2 3 0.00138374 0.00000274 0.00000000 0.00000263 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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-3.13865 3.06208 0.99284 -1.18321 0.91646 -1.15278 2.95436 -0.96906 -3.03830 1.06884 -2.80937 1.33341 -0.77339 -0.77483 -2.91524 1.26115 1.37221 -0.76820 -2.87501 -0.56024 2.56877 -2.78068 0.34834 1.24406 -1.91012 0.57396 -1.50035 2.70317 2.84135 0.76705 -1.31262 -1.23462 2.97426 0.89459 0.63775 2.74469 -1.41152 -1.21376 0.89319 3.02016 2.81932 -1.35692 0.77005 -0.97306 1.09648 -3.01870 1.01693 3.08646 -1.02872 -3.11526 -1.04573 1.12228 1.20602 -0.92850 -3.01354 -0.66900 -2.80352 1.39462 -2.84184 1.30682 -0.77822 -0.04085 3.11395 -2.16771 0.98709 1.99599 -1.13239 -1.13093 0.98714 3.06625 0.84931 2.96737 -1.23670 3.00210 -1.16301 0.91610 -1.21287 0.89217 2.98693 -3.13740 -1.03236 1.06240 0.97845 3.08349 -1.10494 -1.15062 0.96362 3.11883 1.02360 3.13784 -0.99014 3.05785 -1.11109 1.04412 -0.93981 1.17297 -3.01670 -3.08199 -0.96921 1.12430 1.18559 -2.98481 -0.89130 1.24417 -2.96682 -0.85375 -2.96576 -0.89357 1.21950 -0.91321 1.15898 -3.01114 -0.04141 -3.14092 3.08504 -0.01447 0.05381 2.19108 -1.99411 2.12274 -2.02317 0.07482 -2.04867 0.08860 2.18660 1.43288 -0.73988 -2.72090 -0.66735 -2.84011 1.46205 -2.82762 1.28280 -0.69822 0.19518 2.34306 -1.92128 -2.98692 -0.83904 1.17981 2.07610 -0.04048 -2.16356 -1.06643 3.10018 0.97710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000022 0.009029 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.237069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 11 18 18 6 7 8 9 5 6 10 20 8 14 15 21 22 11 16 17 12 10 23 24 25 26 13 27 13 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 43 44 45 1.5082 1.396 1.254 1.5685 1.5634 1.5355 1.5809 1.5778 1.5584 1.5552 1.1038 1.5473 1.55 1.5566 1.1018 1.1059 1.559 1.5499 1.5592 1.3541 1.5706 1.1041 1.1008 1.1027 1.1059 1.5432 1.1071 1.5179 1.0999 1.1068 1.111 1.1032 1.1071 1.106 1.107 1.1041 1.1055 1.1058 1.1025 1.1068 1.1042 1.1066 1.104 1.5153 1.1041 1.0995 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 11 6 6 6 7 7 8 5 5 5 6 6 10 4 4 4 8 8 14 3 3 3 4 4 21 3 3 3 11 11 16 3 3 5 3 3 3 10 10 23 4 4 4 9 9 25 1 1 1 7 7 13 8 8 13 11 11 11 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 1 1 2 18 18 18 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 7 8 9 8 9 9 6 10 20 10 20 20 8 14 15 14 15 15 4 21 22 21 22 22 11 16 17 16 17 17 5 12 12 10 23 24 23 24 24 9 25 26 25 26 26 7 13 27 13 27 27 13 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 2 19 19 43 44 45 44 45 45 116.7351 118.8113 100.2025 99.8839 112.5568 117.432 105.6562 102.274 110.7267 112.4985 100.2519 115.8568 114.0586 100.1396 114.31 110.3585 112.6981 111.322 107.9288 94.9789 113.6715 112.8543 113.6606 112.3126 108.9223 109.7947 112.9039 109.9131 109.6029 106.3631 108.0403 108.1062 124.0322 127.8566 103.8501 110.3927 110.9529 110.8398 113.2458 107.5742 103.1719 113.1326 109.6513 112.8908 110.914 107.1002 107.5322 108.9901 106.3208 114.3014 109.9698 109.4045 122.6505 120.6324 116.676 113.74 108.6302 108.2105 111.2795 109.5543 105.0195 112.208 110.8206 110.2432 108.4194 107.2873 107.69 110.3406 112.2758 110.4298 108.052 108.0434 107.5517 110.7404 111.9218 110.1847 108.3767 107.6596 107.8111 110.1485 110.6789 111.8699 107.4859 108.0587 108.4561 123.609 110.9616 125.4294 109.3428 111.4263 109.374 109.589 107.1753 109.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 18 18 18 11 11 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 14 14 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 14 14 14 3 3 3 16 16 16 17 17 17 3 3 3 11 11 11 17 17 17 3 3 3 11 11 11 16 16 16 3 3 5 5 3 3 3 23 23 23 24 24 24 1 1 1 7 7 7 27 27 27 8 8 8 28 28 28 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 11 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 7 13 27 2 19 4 21 22 4 21 22 4 21 22 11 16 17 11 16 17 11 16 17 5 12 5 12 5 12 10 23 24 10 23 24 10 23 24 8 14 15 8 14 15 8 14 15 3 21 22 3 21 22 3 21 22 9 25 26 9 25 26 9 25 26 3 12 3 12 3 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 13 27 1 13 27 1 13 27 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 28 13 28 4 25 26 4 25 26 4 25 26 12 29 30 12 29 30 12 29 30 11 29 30 11 29 30 43 44 45 43 44 -150.0088 85.5789 -32.2529 0.2592 -179.8429 175.4741 56.9169 -67.7641 52.5305 -66.0267 169.2923 -55.51 -174.0673 61.2517 -160.9155 76.4588 -44.2464 -44.3412 -166.9669 72.3279 78.6728 -43.9529 -164.6581 -32.1084 147.1391 -159.3365 19.9111 71.2811 -109.4713 32.857 -85.996 154.8413 162.7683 43.9153 -75.2474 -70.7674 170.3796 51.2169 36.555 157.2805 -80.8548 -69.5303 51.1952 173.0599 161.529 -77.7456 44.1191 -55.7685 62.7974 -172.9729 58.274 176.84 -58.9303 -178.4942 -59.9282 64.3015 69.0602 -53.2426 -172.72 -38.3629 -160.6657 79.8569 -162.8423 74.8549 -44.6225 -2.3437 178.446 -124.2221 56.5677 114.3479 -64.8624 -64.867 56.4908 175.6172 48.6072 169.965 -70.9085 171.9455 -66.6967 52.4297 -69.5693 51.028 171.051 -179.8375 -59.2401 60.7828 55.992 176.5893 -63.3878 -65.9279 55.2091 178.709 58.6311 179.7681 -56.7319 175.1944 -63.6686 59.8313 -53.8482 67.2013 -172.8488 -176.581 -55.5315 64.4184 67.9189 -171.0315 -51.0817 71.2293 -170.047 -48.9745 -169.9706 -51.2469 69.8256 -52.3658 66.3579 -172.5696 -2.3815 -179.9712 176.7127 -0.877 3.1184 125.5832 -114.2154 121.6642 -115.871 4.3304 -117.3294 5.1353 125.3368 82.0432 -42.4743 -155.9778 -38.2846 -162.8021 83.6944 -162.0883 73.3942 -40.1094 11.2381 134.3184 -109.9939 -171.0828 -48.0025 67.6852 119.2276 -2.0686 -123.6954 -60.8768 177.827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 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4.516110 3.659746 3.829822 4.220911 4.308152 3.746241 1.778983 0.000000 4.904559 7.168183 3.295026 2.232055 2.810889 3.383513 4.748109 3.367130 2.242780 1.102725 5.308990 4.445880 5.465250 2.651335 4.231370 5.287843 5.833077 6.074378 6.116834 2.730532 4.329961 3.710740 2.955444 2.435675 0.000000 5.231375 7.564243 3.196430 2.190527 3.533978 2.780880 4.497017 3.935308 2.220311 1.105907 5.487300 5.202419 6.015953 4.021751 4.745771 4.632659 5.483238 6.491440 6.625015 2.501352 3.804021 2.562715 2.359427 3.009653 1.776573 0.000000 2.106879 2.391922 3.520010 5.793981 5.467558 4.846016 2.198840 3.935364 4.336140 5.772335 1.107101 3.484707 2.177662 6.350219 6.208315 2.754037 2.720847 2.536187 4.000720 6.841557 5.031552 5.264919 4.455456 4.219824 6.376106 6.435867 0.000000 4.134082 5.297554 3.552143 4.284948 2.877254 4.438745 4.032295 2.135605 4.368563 4.833984 3.554830 1.099864 2.238952 3.116477 3.224564 5.527283 4.316841 4.974825 5.907884 5.102876 4.465656 5.488692 5.348845 4.104763 4.921668 5.907620 4.384951 0.000000 2.574435 2.844342 3.916388 5.657961 4.712949 5.330904 3.522612 3.321100 4.577503 5.716062 2.167397 2.179133 1.106804 5.076463 5.421667 4.694011 4.096564 2.858927 4.053884 6.693201 5.529991 6.126198 5.202457 4.056653 5.931637 6.679295 2.587008 2.549051 0.000000 3.401036 3.814835 3.685468 5.456059 4.563406 4.803826 3.035417 3.174608 4.870170 5.912543 2.164998 2.160410 1.111000 5.367468 4.865800 4.372512 2.905552 3.997018 5.393550 6.404772 4.670377 5.620671 5.461340 4.738662 6.371374 6.810250 2.370194 2.638562 1.759734 0.000000 4.805104 6.753595 3.639924 2.951171 2.216347 4.111883 4.983239 2.779770 3.216530 2.762506 5.063306 3.358652 4.619449 1.103162 3.495100 6.002566 5.902048 5.832115 6.034430 3.549675 4.746039 4.889998 4.255969 2.912305 2.136558 3.768646 6.160945 3.399531 4.883312 5.492566 0.000000 6.317042 8.309180 4.447774 2.866978 2.201881 4.304623 5.921397 3.531613 4.304137 3.313748 6.290612 4.284701 5.745664 1.107125 2.814493 6.995622 6.515435 7.453102 7.771415 2.901470 4.698356 5.092418 5.310525 4.373723 2.803775 4.111462 7.380071 4.143472 6.182943 6.412299 1.792903 0.000000 5.600726 7.268435 4.278050 3.576008 2.193682 4.610667 5.479733 2.923222 4.464065 4.074599 5.461409 3.108799 4.564223 1.106016 2.685775 6.783960 5.998801 6.588862 7.068502 4.008924 4.859723 5.598455 5.565850 4.269344 3.699397 5.099386 6.493353 2.632880 4.844022 5.169606 1.779152 1.786943 0.000000 6.925508 8.808870 4.422954 2.897432 2.201440 3.751517 5.671358 3.523773 5.064875 4.265940 6.329497 4.278763 5.703473 2.718337 1.106964 6.883271 5.628185 8.185610 8.909985 2.645623 3.502003 4.638628 5.996559 5.505895 4.413057 4.939444 7.278723 4.151797 6.445304 5.963262 3.778916 2.564476 2.947105 0.000000 6.106406 7.871160 3.495529 2.775183 2.223722 2.799793 4.415094 2.838159 4.611435 4.268774 5.213881 3.563750 4.721059 3.498648 1.104064 5.654220 4.039125 7.389009 8.337699 2.900606 2.147552 3.743568 5.422705 5.190922 4.791197 4.931313 6.027505 3.730842 5.649672 4.781610 4.387425 3.811998 3.738639 1.789350 0.000000 6.104738 7.667865 4.102591 3.534984 2.201502 3.982423 5.038105 2.822880 5.045183 4.768563 5.343440 3.033765 4.399455 2.781041 1.105522 6.474102 4.879615 7.233259 8.126822 3.809487 3.632181 5.054097 6.046711 5.271187 4.943726 5.667183 6.210649 2.669620 5.072205 4.511525 3.759789 3.230079 2.494069 1.790431 1.782498 0.000000 3.889432 5.567117 2.808607 4.400536 5.167164 3.077253 2.199723 4.295057 3.237335 4.250449 3.511704 5.025387 4.788069 6.386776 5.995553 1.105799 2.827010 4.973961 5.741092 5.160130 3.527648 2.605178 2.669835 3.990279 5.257640 4.262887 3.792012 6.107265 5.627766 5.166245 6.264519 7.041259 7.079633 6.776807 5.550213 6.627259 0.000000 2.518145 4.166792 2.929652 4.862311 5.364262 3.907191 2.212099 4.250548 2.853273 4.280790 2.770450 4.717681 4.232518 6.269962 6.486444 1.102462 3.494844 3.414343 4.007546 5.812270 4.583170 3.718061 2.205918 3.132416 5.046531 4.477880 3.049806 5.801277 4.782754 4.859580 5.875552 7.058092 6.889653 7.333145 6.303628 6.969114 1.790779 0.000000 3.345417 4.329605 3.546014 5.634986 6.000288 4.328655 2.193352 4.761202 4.158836 5.493905 2.818580 5.025498 4.259698 7.152367 6.784939 1.106763 2.678125 4.068989 5.076504 6.533727 4.605284 4.180645 3.718202 4.545131 6.378458 5.729466 2.576811 6.099153 4.945722 4.480238 6.974609 7.986027 7.642490 7.724435 6.357064 7.172290 1.786129 1.785160 0.000000 4.644120 6.029547 2.892245 4.329076 4.594063 2.831392 2.199122 3.736009 4.261502 5.001335 3.467533 4.232219 4.100639 6.072394 4.780652 2.689704 1.104158 5.778522 6.958489 4.985868 2.405278 2.996717 4.342083 4.983451 5.989350 5.340649 3.689429 5.140639 5.165623 3.979213 6.349047 6.760938 6.503398 5.669176 4.028113 5.221353 2.551603 3.756150 2.882093 0.000000 4.049117 4.789963 3.520275 5.467142 5.345648 4.133603 2.207720 4.091548 4.866919 5.956992 2.660531 4.026468 3.289539 6.651101 5.605927 2.815014 1.106578 4.871057 6.250205 6.301544 3.843680 4.468139 4.974583 5.258190 6.814884 6.471996 2.414113 4.905335 4.204995 2.913558 6.812918 7.527236 6.871381 6.639114 5.014632 5.739887 3.286471 3.780367 2.524281 1.782676 0.000000 4.226115 5.437301 2.738181 4.227664 3.848371 3.124679 2.220868 2.803915 4.305550 5.057082 2.834833 2.854069 2.786505 5.205012 3.872697 3.495754 1.104025 5.305242 6.606349 4.992244 2.620345 3.824789 4.767637 4.745839 5.836584 5.722307 3.202055 3.603526 3.872353 2.466788 5.575647 6.028193 5.363905 4.916242 3.289452 3.974569 3.798087 4.381906 3.743313 1.787123 1.793574 0.000000 3.126822 2.809716 5.879906 7.496815 7.108190 7.396474 5.600550 5.960267 5.364305 6.632260 4.442856 5.503757 4.815028 7.004077 8.399908 5.781815 6.904050 2.150212 1.104110 8.550736 8.104107 7.772839 5.467370 4.404496 6.549912 7.295749 4.659686 5.991228 4.144959 5.700171 6.172169 7.948598 7.105762 9.235246 8.790852 8.361237 6.737325 5.045118 6.062240 7.764271 6.982267 7.207319 0.000000 2.432851 3.342411 4.763905 6.276591 6.222487 6.161820 4.659347 5.184609 3.950062 5.225008 3.940917 5.139841 4.685285 6.257783 7.642683 4.600714 6.143602 2.173042 1.099473 7.297254 7.004913 6.370745 3.861348 3.081664 5.234712 5.735036 4.371289 5.843698 4.403231 5.683273 5.387521 7.115116 6.629656 8.417870 7.974066 7.834298 5.405251 3.704961 5.086973 6.826242 6.398949 6.587536 1.800526 0.000000 3.155630 2.783562 5.950218 7.769117 7.686167 7.397393 5.396839 6.455458 5.410706 6.824962 4.467143 6.204119 5.344531 7.861048 9.002079 5.104472 6.717031 2.150364 1.103779 8.823849 8.132019 7.545111 5.162855 4.676984 6.959054 7.283924 4.450117 6.923064 4.932246 6.145946 7.061926 8.783048 8.140928 9.872412 9.215458 9.115040 6.023699 4.243186 5.217173 7.447887 6.677677 7.275309 1.776834 1.802982 0.000000 0.6326706 0.2754218 0.2672081 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 238 238 238 238 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 12954 LenP2D= 42263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.07D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.256990427707 -812.334342304693 -0.077351876987 -812.634233613504 -0.299891308810 -811.557910510915 1.076323102589 -812.625947284115 -1.068036773200 -812.750247949730 -0.124300665615 -812.751065420149 -0.000817470418 -812.751325250012 -0.000259829863 -812.751386786889 -0.000061536877 -812.751396190244 -0.000009403355 -812.751770114179 -0.000373923936 -812.751770822473 -0.000000708294 -812.751770682889 0.000000139584 -812.751770874892 -0.000000192003 -812.751770896245 -0.000000021353 -812.751770896513 -0.000000000268 -812.751770896506 0.000000000007 -812.751770896546 -0.000000000040 -812.751770897 18 8.093894286297e+02 -5.162584913152e+03 1.905093539073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79514709e-01 -2.74251184e-02 4.22645085e-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 8 8 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 -0.015185712 -0.000685166 0.008752070 0.050894539 0.009983365 -0.044175248 0.003298993 0.001663670 -0.003354844 0.006082336 0.001295332 -0.001369483 -0.002309056 0.001106714 0.004147897 -0.000317993 -0.006652397 -0.000211655 0.006868289 0.002109682 -0.005864181 -0.014044919 0.011089321 0.016771100 0.002666549 -0.005632483 0.001807996 -0.005759019 -0.001480838 0.002719493 -0.000487433 0.005753412 0.000226407 0.009714964 -0.005067475 -0.007863614 0.008825614 0.000277528 -0.011073753 0.001737605 -0.003908523 0.001749840 -0.001515154 0.002783028 -0.002871643 0.002491682 -0.001873170 0.004262383 -0.003575036 -0.000278049 -0.002895859 -0.032680208 -0.009270362 0.033501124 0.004271255 -0.009991017 0.016381797 -0.006536613 -0.000278555 -0.000016451 -0.001046032 0.000537536 -0.003745885 0.000662351 0.002501658 0.007070766 0.000213129 0.002998634 0.001795252 -0.000914780 0.000851213 -0.000033906 -0.001488170 -0.001535392 0.001558605 -0.001631232 0.002813971 0.002247641 -0.004541937 -0.001515676 0.000177631 -0.004889536 -0.006139547 -0.004082829 0.000543232 0.003547356 -0.001221947 0.001218769 -0.000305460 0.000224870 0.002624364 -0.002427947 0.001867998 -0.007911723 -0.001297907 0.002186480 0.000792069 -0.002996105 -0.006275043 -0.007777512 -0.002036019 0.002489297 -0.000013594 0.004986492 -0.001818101 0.002334687 -0.003922820 -0.005272393 -0.005387263 0.004270994 0.002023635 0.001590812 -0.000574418 0.002420917 0.004959264 0.004216526 -0.004295089 -0.003319719 0.004107649 0.002644251 0.007268960 0.002633191 -0.002010228 -0.002522981 -0.002954315 -0.003950282 0.002314654 -0.001376681 -0.001721670 -0.000559239 0.001642756 -0.002494278 0.003040743 0.001030300 -0.000409068 0.050894539 0.008543205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.762563824858 -812.762584301947 -0.000020477089 -812.762584057679 0.000000244268 -812.762584414083 -0.000000356404 -812.762584444566 -0.000000030483 -812.762584455427 -0.000000010861 -812.762584456413 -0.000000000986 -812.762584456474 -0.000000000061 -812.762584456478 -0.000000000004 -812.762584456 9 8.085176825089e+02 -5.118604969183e+03 1.883653677117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.01313 -0.10702 -0.07295 0.00354 0.00551 0.00376 -0.00389 0.00241 0.01485 0.01436 0.00599 -0.00609 0.00129 -0.00711 -0.00868 0.01208 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85924 0.95014 0.91399 1.07705 1.17429 1.15907 0.24661 0.39398 0.37642 1.13253 0.85917 0.97484 0.85955 1.17615 1.09102 1.11015 0.36001 0.39105 0.29697 1.17438 0.81373 0.71536 0.63190 0.85675 0.85152 0.86245 -0.03859 -0.06221 -0.06498 1.17439 0.81400 0.72247 0.60588 0.90482 0.83713 0.85345 0.25726 0.04174 0.01414 1.17438 0.81391 0.72108 0.53476 0.85256 0.86205 0.85400 -0.00097 -0.06160 0.01723 1.17431 0.81405 0.71880 0.67504 0.84753 0.88276 0.92040 0.14579 0.13611 0.34701 1.17437 0.81385 0.71920 0.57021 0.85611 0.85281 0.86107 0.00060 -0.02550 -0.02895 1.17445 0.81375 0.74794 0.41805 0.88396 0.82770 0.84835 -0.09571 -0.00734 -0.04332 1.17431 0.81407 0.71986 0.66496 0.87599 0.91710 0.85381 0.12512 0.27093 0.13368 1.17430 0.81417 0.71952 0.64736 0.84703 0.92170 0.88315 0.09394 0.20917 0.15444 1.17451 0.81387 0.74085 0.64821 0.92193 0.84598 0.75296 0.09793 0.07149 0.02366 1.17434 0.81405 0.73459 0.61037 0.87834 0.86282 0.87390 0.13683 0.20769 0.19762 1.17424 0.81414 0.72233 0.66938 0.89333 0.89852 0.89275 0.12179 0.13401 0.15143 1.17426 0.81422 0.72435 0.72141 0.91849 0.86641 0.91910 0.24489 0.15137 0.23218 1.17428 0.81421 0.72494 0.71169 0.89591 0.92039 0.88194 0.20190 0.25094 0.17996 1.17424 0.81421 0.72150 0.73071 0.91017 0.89999 0.89967 0.23041 0.21573 0.19600 1.17424 0.81421 0.72077 0.73509 0.91836 0.90209 0.88675 0.24023 0.21210 0.18645 1.17469 0.81403 0.81362 0.22031 0.78491 0.76598 0.87353 0.07629 0.12673 0.05898 1.17417 0.81433 0.72752 0.71442 0.94864 0.91411 0.88189 0.22143 0.20019 0.17026 0.51921 0.24312 0.51848 0.23335 0.51523 0.25707 0.51841 0.24648 0.51526 0.23880 0.51757 0.26904 0.51607 0.27204 0.51263 0.23727 0.51538 0.26883 0.50945 0.25199 0.50929 0.26628 0.51292 0.25950 0.51076 0.27900 0.51145 0.28039 0.51134 0.27856 0.51364 0.26013 0.51172 0.27326 0.51136 0.27349 0.51118 0.24771 0.51088 0.27589 0.51218 0.26123 0.51150 0.27499 0.51214 0.24471 0.50319 0.25035 0.50709 0.24305 0.50328 0.25050 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 O O 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 -0.283210 -0.251459 0.259680 -0.225287 0.232603 -0.661807 0.206237 0.432174 -0.549820 -0.464772 -0.091387 -0.490555 -0.471930 -0.766684 -0.756149 -0.792621 -0.790278 0.290934 -0.766967 0.237671 0.248173 0.227692 0.235112 0.245938 0.213382 0.211890 0.250095 0.215787 0.238555 0.224430 0.227575 0.210237 0.208159 0.210096 0.226232 0.215018 0.215152 0.241113 0.213225 0.226587 0.213502 0.243152 0.246454 0.249858 0.246212 0.00000 -7.30706938e-01 4.64474049e-02 4.32650631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8573 0.1181 1.0997 2.1616 -125.8289 -112.5190 -113.3335 -1.3386 6.8302 -1.2250 -8.6018 4.7081 3.8936 -1.3386 6.8302 -1.2250 -39.1181 0.1637 3.4880 19.7772 -4.9919 41.2723 19.0130 -2.9425 1.3707 -11.6921 -4281.6493 -1381.2675 -1223.9659 -43.7581 64.9795 -75.2314 14.7206 -104.5466 27.0181 -852.6209 -847.9897 -423.6606 -33.9148 -30.1997 -22.6807 0 -812.7625845 5.228E-9 4.165E-5 -6.3952132,3.5003917,2.8948215,-0.9951916,5.0780536,-0.910782 C01 [X(C17H26O2)] -0.7307069 0.0464474 0.4326506 @ -0.000162974 -0.000046470 -0.000083049 0.000134826 0.000025738 -0.000138924 -0.000005722 0.000018968 0.000002817 0.000025140 0.000059040 -0.000004046 -0.000007208 -0.000064893 0.000026141 0.000047194 -0.000073756 0.000008405 -0.000001093 0.000112631 -0.000074610 -0.000067050 0.000010494 0.000005328 -0.000025791 -0.000059291 -0.000037836 0.000039239 -0.000001698 -0.000012618 0.000071913 -0.000040314 0.000049619 0.000007091 -0.000005687 0.000058665 -0.000020449 0.000130433 -0.000035113 0.000017448 0.000049903 0.000017446 0.000027278 0.000033873 0.000075243 -0.000002771 -0.000037752 -0.000012437 0.000007988 -0.000068367 0.000064217 -0.000005725 0.000011347 0.000144983 0.000062355 0.000012992 0.000047127 -0.000023562 -0.000018132 0.000008638 -0.000011509 0.000009258 0.000010182 0.000007577 -0.000021373 0.000027298 -0.000009391 0.000009222 0.000016167 0.000015047 0.000007001 0.000006687 0.000000975 -0.000030201 0.000006428 -0.000006602 0.000003144 -0.000001186 -0.000049992 0.000023958 -0.000022754 -0.000005326 0.000015426 -0.000040825 -0.000001573 -0.000057339 0.000019189 -0.000004210 -0.000027590 0.000016130 0.000003918 0.000005265 0.000018891 -0.000016814 0.000000867 0.000003275 0.000000525 -0.000000403 -0.000013300 -0.000020165 -0.000016589 0.000027814 -0.000008321 -0.000005303 -0.000011674 0.000004966 -0.000017466 -0.000003984 -0.000011570 0.000008919 -0.000012691 0.000011026 0.000019320 -0.000031828 0.000012949 0.000009843 -0.000010199 -0.000007221 0.000008990 -0.000003689 0.000016059 0.000001980 0.000006470 -0.000011072 0.000009145 0.000031494 -0.000032807 -0.000018355 -0.000045265 -0.000016388 0.000021028 -0.000022423 0.000021791 -0.000007806 -0.000080202 236.1806999999999 AuxInfo=1/0/N:19,14,15,16,17,12,13,10,9,6,18,4,8,11,5,7,3,2,1/E:(2,3)(4,5)/CRV:6.3,11.3,13.3,18.1/rA:45OO1CCCCCC3CCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3s5;s3;s4s9;s1s7;s8;s11s12;s5;s5;s7;s7;s1s2;s18;s4;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000182217 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,14,15,16,17,12,13,10,9,6,18,4,8,11,5,7,3,2,1/E:(2,3)(4,5)/CRV:6.3,11.3,13.3,18.1/rA:45OO1CCCCCC3CCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3s5;s3;s4s9;s1s7;s8;s11s12;s5;s5;s7;s7;s1s2;s18;s4;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9401.inp" -scrdir="/scratch/" chk=000182217-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182217 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 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000602 0.000130 0.130674 0.025628 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.776118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.6709992733 242 560 242 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,14,15,16,17,12,13,10,9,6,18,4,8,11,5,7,3,2,1/E:(2,3)(4,5)/CRV:6.3,11.3,13.3,18.1/rA:45OO1CCCCCC3CCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3s5;s3;s4s9;s1s7;s8;s11s12;s5;s5;s7;s7;s1s2;s18;s4;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336480 0.000000 2.995302 5.136487 0.000000 5.038879 7.267071 2.304979 0.000000 4.803216 6.812344 2.495729 1.577784 0.000000 4.539684 6.661421 1.568504 1.558350 2.441977 0.000000 2.474217 4.197621 1.563353 3.816315 3.881309 2.695880 0.000000 3.417880 5.329266 1.535527 2.396462 1.547278 2.381442 2.577523 0.000000 3.028295 5.364523 1.580866 2.449180 3.001897 2.410519 2.687076 2.483375 0.000000 4.533997 6.860774 2.480839 1.555184 2.577755 2.389500 3.931827 2.940881 1.570577 0.000000 1.508245 2.785079 2.554432 4.785144 4.423652 3.994651 1.558954 2.893325 3.355882 4.747887 0.000000 3.226811 4.645195 2.553147 3.732190 2.607486 3.628110 2.943939 1.354050 3.480404 4.175439 2.563502 0.000000 2.484125 3.338927 3.032840 4.852358 3.999222 4.362790 2.606099 2.520992 3.980869 5.086343 1.543158 1.517943 0.000000 5.314215 7.239552 3.660680 2.627854 1.550037 3.843235 5.043981 2.578294 3.643287 3.031214 5.265428 3.219003 4.664016 0.000000 5.979009 7.786618 3.562091 2.573192 1.556617 3.122112 4.692790 2.562938 4.423944 3.948060 5.285083 3.255325 4.634325 2.512203 0.000000 2.903709 4.464193 2.594647 4.617301 5.085739 3.398375 1.549877 3.948051 3.082669 4.394117 2.540416 4.428554 3.947459 6.206173 5.995669 0.000000 3.822218 5.071004 2.556454 4.375894 4.323174 3.045578 1.559159 3.177813 4.006547 4.954205 2.496170 3.388221 3.046911 5.691702 4.621485 2.515911 0.000000 1.395958 1.254002 4.387628 6.405065 6.077671 5.932309 3.710111 4.684192 4.329526 5.818704 2.473426 4.233778 3.219338 6.427388 7.226531 3.920794 4.897205 0.000000 2.399626 2.464069 5.196292 6.939883 6.733638 6.688387 4.811580 5.530827 4.670638 6.048067 3.804598 5.240352 4.500927 6.831298 8.052066 4.801661 6.171049 1.515279 0.000000 6.139280 8.369187 3.356445 1.103778 2.245117 2.268724 4.810334 3.386841 3.447311 2.244219 5.855484 4.680417 5.874244 3.063378 2.737359 5.530500 5.195682 7.505578 8.003712 0.000000 5.136473 7.065350 2.249858 2.240654 2.725703 1.101798 3.004487 2.697093 3.432001 3.410377 4.293187 3.756093 4.478003 4.259369 2.827537 3.859217 2.765379 6.496846 7.420608 2.675879 0.000000 4.938870 7.075665 2.242891 2.227104 3.450703 1.105880 3.070639 3.391422 2.662216 2.618710 4.521450 4.614725 5.172632 4.739698 4.139259 3.249259 3.470807 6.301416 6.959190 2.683571 1.796437 0.000000 3.196024 5.446616 2.221385 3.220274 4.027365 2.868773 2.853261 3.455239 1.104093 2.218004 3.652570 4.385926 4.616994 4.720923 5.373526 2.647394 4.223547 4.391157 4.618963 4.097251 3.898001 2.696995 0.000000 2.507995 4.776873 2.226108 3.207692 3.332614 3.369667 3.085021 2.654364 1.100817 2.245715 3.220962 3.306194 3.711239 3.593903 4.834676 3.569648 4.516110 3.659747 3.829822 4.220911 4.308152 3.746241 1.778983 0.000000 4.904558 7.168183 3.295026 2.232054 2.810889 3.383512 4.748109 3.367130 2.242780 1.102724 5.308990 4.445879 5.465249 2.651334 4.231370 5.287842 5.833076 6.074378 6.116834 2.730532 4.329961 3.710740 2.955444 2.435674 0.000000 5.231375 7.564243 3.196430 2.190527 3.533978 2.780881 4.497017 3.935309 2.220311 1.105907 5.487300 5.202419 6.015953 4.021751 4.745772 4.632659 5.483238 6.491441 6.625015 2.501353 3.804021 2.562715 2.359427 3.009653 1.776573 0.000000 2.106880 2.391922 3.520011 5.793981 5.467559 4.846017 2.198841 3.935364 4.336140 5.772336 1.107102 3.484708 2.177662 6.350219 6.208315 2.754038 2.720847 2.536188 4.000720 6.841558 5.031552 5.264920 4.455457 4.219825 6.376106 6.435868 0.000000 4.134082 5.297554 3.552143 4.284948 2.877254 4.438745 4.032295 2.135605 4.368564 4.833985 3.554830 1.099865 2.238953 3.116477 3.224564 5.527283 4.316841 4.974826 5.907884 5.102876 4.465656 5.488693 5.348845 4.104763 4.921668 5.907620 4.384952 0.000000 2.574436 2.844343 3.916388 5.657961 4.712948 5.330904 3.522612 3.321099 4.577504 5.716063 2.167397 2.179133 1.106804 5.076463 5.421667 4.694011 4.096565 2.858928 4.053884 6.693202 5.529991 6.126198 5.202457 4.056654 5.931637 6.679295 2.587009 2.549051 0.000000 3.401037 3.814836 3.685468 5.456059 4.563406 4.803826 3.035417 3.174607 4.870170 5.912544 2.164999 2.160410 1.111000 5.367469 4.865800 4.372513 2.905553 3.997019 5.393550 6.404773 4.670378 5.620672 5.461340 4.738662 6.371373 6.810251 2.370195 2.638562 1.759734 0.000000 4.805104 6.753596 3.639924 2.951171 2.216347 4.111884 4.983239 2.779771 3.216530 2.762507 5.063307 3.358652 4.619449 1.103161 3.495100 6.002567 5.902049 5.832116 6.034430 3.549676 4.746040 4.889999 4.255969 2.912306 2.136558 3.768646 6.160946 3.399531 4.883312 5.492567 0.000000 6.317042 8.309180 4.447774 2.866979 2.201881 4.304623 5.921397 3.531613 4.304136 3.313747 6.290612 4.284700 5.745664 1.107124 2.814493 6.995622 6.515435 7.453101 7.771415 2.901470 4.698356 5.092418 5.310524 4.373722 2.803775 4.111462 7.380072 4.143472 6.182943 6.412298 1.792902 0.000000 5.600726 7.268435 4.278050 3.576008 2.193682 4.610667 5.479733 2.923222 4.464066 4.074600 5.461409 3.108799 4.564223 1.106016 2.685775 6.783960 5.998801 6.588862 7.068501 4.008925 4.859722 5.598456 5.565850 4.269344 3.699397 5.099386 6.493353 2.632880 4.844021 5.169606 1.779152 1.786943 0.000000 6.925509 8.808871 4.422954 2.897433 2.201440 3.751517 5.671358 3.523773 5.064875 4.265941 6.329497 4.278763 5.703474 2.718338 1.106964 6.883271 5.628185 8.185610 8.909985 2.645624 3.502002 4.638628 5.996559 5.505896 4.413057 4.939444 7.278724 4.151797 6.445304 5.963262 3.778916 2.564477 2.947105 0.000000 6.106405 7.871159 3.495528 2.775182 2.223722 2.799792 4.415093 2.838159 4.611434 4.268774 5.213881 3.563749 4.721059 3.498648 1.104064 5.654219 4.039124 7.389009 8.337698 2.900606 2.147551 3.743568 5.422705 5.190922 4.791196 4.931313 6.027505 3.730842 5.649672 4.781610 4.387425 3.811998 3.738638 1.789350 0.000000 6.104738 7.667865 4.102590 3.534984 2.201502 3.982423 5.038105 2.822880 5.045183 4.768563 5.343440 3.033765 4.399456 2.781041 1.105522 6.474103 4.879616 7.233260 8.126822 3.809487 3.632181 5.054098 6.046711 5.271187 4.943726 5.667184 6.210650 2.669619 5.072206 4.511525 3.759789 3.230079 2.494068 1.790431 1.782498 0.000000 3.889432 5.567117 2.808608 4.400536 5.167164 3.077254 2.199723 4.295058 3.237335 4.250450 3.511705 5.025387 4.788069 6.386776 5.995554 1.105799 2.827009 4.973961 5.741092 5.160130 3.527649 2.605178 2.669836 3.990279 5.257640 4.262887 3.792012 6.107266 5.627767 5.166246 6.264521 7.041259 7.079634 6.776807 5.550213 6.627259 0.000000 2.518144 4.166792 2.929652 4.862310 5.364261 3.907191 2.212099 4.250548 2.853273 4.280791 2.770450 4.717680 4.232518 6.269962 6.486444 1.102461 3.494844 3.414343 4.007546 5.812269 4.583170 3.718060 2.205917 3.132417 5.046530 4.477880 3.049806 5.801277 4.782754 4.859580 5.875553 7.058091 6.889653 7.333145 6.303627 6.969114 1.790779 0.000000 3.345416 4.329605 3.546014 5.634986 6.000287 4.328655 2.193352 4.761202 4.158836 5.493906 2.818580 5.025498 4.259698 7.152367 6.784939 1.106763 2.678125 4.068989 5.076504 6.533727 4.605285 4.180645 3.718201 4.545131 6.378457 5.729466 2.576811 6.099153 4.945722 4.480239 6.974610 7.986026 7.642490 7.724435 6.357064 7.172290 1.786129 1.785159 0.000000 4.644120 6.029546 2.892245 4.329075 4.594063 2.831392 2.199122 3.736009 4.261502 5.001335 3.467533 4.232219 4.100639 6.072394 4.780653 2.689704 1.104158 5.778522 6.958489 4.985868 2.405279 2.996717 4.342083 4.983451 5.989349 5.340649 3.689429 5.140639 5.165624 3.979213 6.349048 6.760938 6.503398 5.669176 4.028112 5.221353 2.551603 3.756149 2.882093 0.000000 4.049116 4.789963 3.520276 5.467141 5.345647 4.133604 2.207720 4.091548 4.866919 5.956993 2.660531 4.026468 3.289538 6.651101 5.605927 2.815015 1.106579 4.871057 6.250205 6.301544 3.843680 4.468139 4.974583 5.258190 6.814884 6.471997 2.414112 4.905335 4.204995 2.913558 6.812919 7.527236 6.871381 6.639114 5.014632 5.739888 3.286471 3.780367 2.524281 1.782677 0.000000 4.226114 5.437301 2.738180 4.227663 3.848370 3.124679 2.220868 2.803915 4.305550 5.057083 2.834833 2.854069 2.786506 5.205012 3.872697 3.495754 1.104025 5.305242 6.606349 4.992244 2.620345 3.824789 4.767637 4.745839 5.836583 5.722307 3.202056 3.603526 3.872353 2.466788 5.575647 6.028193 5.363904 4.916242 3.289452 3.974569 3.798087 4.381905 3.743313 1.787123 1.793574 0.000000 3.126823 2.809716 5.879906 7.496815 7.108190 7.396475 5.600550 5.960267 5.364306 6.632261 4.442856 5.503757 4.815027 7.004077 8.399909 5.781815 6.904051 2.150212 1.104109 8.550736 8.104107 7.772839 5.467370 4.404496 6.549912 7.295750 4.659686 5.991229 4.144960 5.700171 6.172170 7.948598 7.105763 9.235246 8.790851 8.361237 6.737325 5.045119 6.062239 7.764270 6.982267 7.207319 0.000000 2.432850 3.342411 4.763905 6.276591 6.222486 6.161820 4.659346 5.184608 3.950062 5.225009 3.940917 5.139840 4.685284 6.257783 7.642683 4.600713 6.143602 2.173042 1.099473 7.297254 7.004913 6.370745 3.861348 3.081664 5.234712 5.735036 4.371290 5.843699 4.403231 5.683273 5.387521 7.115115 6.629656 8.417870 7.974066 7.834299 5.405251 3.704961 5.086973 6.826242 6.398949 6.587536 1.800526 0.000000 3.155631 2.783563 5.950219 7.769117 7.686168 7.397394 5.396839 6.455458 5.410706 6.824963 4.467144 6.204120 5.344530 7.861049 9.002080 5.104472 6.717031 2.150364 1.103779 8.823850 8.132020 7.545112 5.162855 4.676985 6.959054 7.283924 4.450118 6.923065 4.932247 6.145947 7.061927 8.783048 8.140929 9.872412 9.215458 9.115041 6.023699 4.243187 5.217172 7.447888 6.677677 7.275309 1.776834 1.802982 0.000000 C17H26O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,14,15,16,17,12,13,10,9,6,18,4,8,11,5,7,3,2,1/E:(2,3)(4,5)/CRV:6.3,11.3,13.3,18.1/rA:45OO1CCCCCC3CCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3s5;s3;s4s9;s1s7;s8;s11s12;s5;s5;s7;s7;s1s2;s18;s4;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6326706 0.2754218 0.2672081 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 12954 LenP2D= 42263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.07D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -812.282865155501 -812.316720664373 -0.033855508872 -812.590054411235 -0.273333746862 -811.330822418979 1.259231992256 -812.625831036351 -1.295008617372 -812.758363858904 -0.132532822553 -812.761601650718 -0.003237791814 -812.762292118454 -0.000690467736 -812.762448332002 -0.000156213548 -812.762468682217 -0.000020350215 -812.762401375304 0.000067306913 -812.762402167372 -0.000000792068 -812.762401919560 0.000000247812 -812.762402363915 -0.000000444355 -812.762402425791 -0.000000061875 -812.762402427097 -0.000000001306 -812.762402427297 -0.000000000201 -812.762402427288 0.000000000010 -812.762402427320 -0.000000000033 -812.762402427 19 8.085185380877e+02 -5.118605889163e+03 1.883653949375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470252. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.08D+02 5.59D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 5.34D+01 1.68D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.65D-01 2.93D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.84D-05 5.82D-04. 64 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.95D-09 4.51D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.60D-13 5.89D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.24D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.410 -0.715 164.165 -5.505 -1.018 170.823 318.764 -5.285 269.023 -35.799 -0.328 310.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5129.100S 2017-10-26T12:53:24.000+02:00 -18.79681 -18.75322 -10.02510 -9.95260 -9.91652 -9.90821 -9.90521 -9.90516 -9.89799 -9.89380 -9.88977 -9.88568 -9.88536 -9.88261 -9.88210 -9.87989 -9.87855 -9.87838 -9.87710 -0.99866 -0.92229 -0.79986 -0.74915 -0.71207 -0.68741 -0.68464 -0.65229 -0.63374 -0.61481 -0.60699 -0.60427 -0.58156 -0.54062 -0.52740 -0.50154 -0.49218 -0.46298 -0.44481 -0.43311 -0.42747 -0.41581 -0.41362 -0.39852 -0.39265 -0.38741 -0.37944 -0.37885 -0.37051 -0.36551 -0.35415 -0.34780 -0.34490 -0.34131 -0.33435 -0.33239 -0.32956 -0.32192 -0.31707 -0.30945 -0.30318 -0.29610 -0.29475 -0.29020 -0.28532 -0.26888 -0.26779 -0.26485 -0.25204 -0.24743 -0.24020 -0.22134 -0.19384 -0.04024 -0.00635 0.05725 0.07108 0.07956 0.09138 0.09720 0.10396 0.10650 0.10844 0.11358 0.11751 0.12066 0.12781 0.13049 0.13450 0.13677 0.13963 0.14213 0.14877 0.15166 0.15399 0.15665 0.16357 0.16497 0.16613 0.17356 0.17883 0.18081 0.18587 0.19093 0.19509 0.19598 0.20451 0.20702 0.20989 0.21401 0.22089 0.22327 0.23019 0.23358 0.24063 0.24790 0.25091 0.25936 0.26232 0.27241 0.28068 0.28539 0.28866 0.29159 0.30262 0.30392 0.31393 0.31949 0.33524 0.34001 0.34538 0.34689 0.36128 0.36684 0.37369 0.37700 0.38553 0.39042 0.39740 0.40251 0.40914 0.41801 0.41911 0.43549 0.44390 0.45414 0.45983 0.46079 0.46459 0.48184 0.48985 0.49497 0.50629 0.51399 0.52525 0.53352 0.54725 0.55963 0.57008 0.57837 0.59826 0.60814 0.61462 0.63066 0.63593 0.64947 0.66345 0.69222 0.70053 0.72684 0.74496 0.75852 0.77633 0.80334 0.82051 0.83742 0.85649 0.87948 0.90084 0.90465 0.92511 0.93850 0.95084 0.95997 0.97633 0.98218 1.02049 1.02579 1.03067 1.04432 1.05661 1.06608 1.07477 1.07879 1.09025 1.09426 1.11859 1.13129 1.13755 1.14938 1.15140 1.15388 1.16139 1.17591 1.18205 1.19005 1.20586 1.23517 1.24871 1.25624 1.27433 1.28195 1.30300 1.32675 1.34006 1.35155 1.36926 1.41921 1.42086 1.47629 1.49368 1.56332 1.66975 1.80577 22.37958 22.42159 22.55324 22.58262 22.60572 22.61561 22.62919 22.65718 22.66012 22.66739 22.66887 22.69237 22.70835 22.72789 22.73291 22.77969 22.79229 41.52975 41.54404 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 O O 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 -0.283251 -0.251481 0.260447 -0.224827 0.232188 -0.662190 0.206843 0.432217 -0.549880 -0.465244 -0.091596 -0.490537 -0.472034 -0.766527 -0.756277 -0.792551 -0.790565 0.291022 -0.766953 0.237616 0.248207 0.227644 0.235090 0.245896 0.213462 0.211948 0.250108 0.215732 0.238587 0.224456 0.227550 0.210211 0.208133 0.210113 0.226253 0.215040 0.215108 0.241041 0.213206 0.226627 0.213520 0.243145 0.246446 0.249855 0.246205 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 O O C C C C C C C C C C C C C C C C C -0.283251 -0.251481 0.260447 0.012789 0.232188 -0.186340 0.206843 0.432217 -0.068894 -0.039835 0.158512 -0.274805 -0.008992 -0.120633 -0.104871 -0.123197 -0.107273 0.291022 -0.024446 0.00000 -6.95652724e-01 -4.62940732e-02 4.87085332e-01 2.02409826e+02 -7.15007839e-01 1.64164919e+02 -5.50489278e+00 -1.01798242e+00 1.70823137e+02 -39.8176 -22.3799 -15.3734 -7.6021 -0.0007 -0.0006 -0.0005 35.0460 50.2363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.7436 34.9267 50.2039 68.1969 96.1220 142.7587 174.3996 189.3192 199.8069 201.6433 213.0900 241.1980 257.2871 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