Gaussian 09 GINC-KIMIK2131 CBGUSER 000027212 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:14,15,19,10,17,9,8,18,11,16,20,12,7,5,4,13,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,19.1/rA:40OO1OCCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s5;s1s4;s7;s1s2s6;s6;s10;s12s15;s12;s16;s17;s3s18s19;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32103.inp" -scrdir="/scratch/" chk=000027212.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000027212 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 17 17 18 18 19 19 11 13 13 20 40 5 6 11 21 7 10 22 8 13 14 9 12 23 9 24 25 26 27 15 28 29 30 31 16 17 32 33 34 16 35 36 18 19 37 20 38 20 39 1.4295 1.3679 1.222 1.3607 0.9727 1.5403 1.5328 1.5208 1.0999 1.547 1.5375 1.1007 1.5359 1.5198 1.531 1.5394 1.5209 1.0993 1.5247 1.0977 1.0987 1.0972 1.0966 1.5264 1.0965 1.0941 1.0945 1.0944 1.4069 1.4061 1.0923 1.0965 1.0961 1.5061 1.0973 1.0968 1.4042 1.3945 1.0875 1.3938 1.0881 1.3905 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 20 5 5 5 6 6 11 4 4 4 7 7 10 4 4 4 8 8 13 5 5 5 9 9 12 6 6 6 9 9 24 7 7 7 8 8 26 5 5 5 15 15 28 1 1 1 4 4 30 7 7 16 1 1 2 6 6 6 32 32 33 10 10 10 16 16 35 12 12 15 12 12 19 16 16 20 17 17 20 3 3 18 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 40 6 11 21 11 21 21 7 10 22 10 22 22 8 13 14 13 14 14 9 12 23 12 23 23 9 24 25 24 25 25 8 26 27 26 27 27 15 28 29 28 29 29 4 30 31 30 31 31 16 17 17 2 6 6 32 33 34 33 34 34 16 35 36 35 36 36 15 18 18 19 37 37 20 38 38 20 39 39 18 19 19 109.6232 108.9219 117.4264 112.4337 109.0164 101.8402 109.0411 106.4104 113.2651 111.694 107.2642 110.0524 107.8943 106.3179 113.207 101.0785 112.4438 108.2448 111.7178 109.5057 111.8027 112.6011 107.0432 110.3571 107.981 106.764 113.0702 110.1584 110.3643 109.3026 108.3431 105.2932 111.584 110.2279 110.8751 108.155 110.0373 105.7637 110.5427 110.623 111.0331 108.8293 108.9347 106.7719 104.9264 108.4369 109.1516 114.04 111.54 108.576 121.8638 119.1308 119.0025 123.9601 110.0189 126.0041 112.2751 111.0015 111.3101 107.2267 108.0126 106.7564 113.3347 109.2517 108.6487 108.0614 109.9003 107.481 121.7942 119.5041 118.6259 120.9216 120.1944 118.884 120.7796 119.8167 119.4031 119.9162 119.2776 120.806 120.0526 120.0734 119.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 40 40 6 6 6 11 11 11 21 21 21 5 5 5 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 10 10 10 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 13 13 13 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 13 13 13 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 6 6 6 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 7 7 17 17 7 7 16 16 10 10 35 35 36 36 12 12 15 15 12 12 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 13 13 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 30 31 2 6 18 19 7 10 22 7 10 22 7 10 22 8 13 14 8 13 14 8 13 14 1 30 31 1 30 31 1 30 31 9 12 23 9 12 23 9 12 23 15 28 29 15 28 29 15 28 29 9 24 25 9 24 25 9 24 25 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 16 17 16 17 16 17 7 26 27 7 26 27 7 26 27 16 35 36 16 35 36 16 35 36 15 18 15 18 19 37 19 37 12 18 12 18 12 18 20 38 20 38 20 39 20 39 3 19 3 19 3 18 3 18 23.7502 -98.477 143.4076 176.1116 -2.4728 179.8744 0.2731 -40.0327 84.9076 -158.9702 77.6347 -157.425 -41.3028 -164.6175 -39.6772 76.445 39.3845 154.9192 -88.401 -83.8506 31.6841 148.3639 163.957 -80.5083 36.1715 -161.2084 -42.6993 80.7418 -34.6454 83.8637 -152.6952 79.5115 -161.9794 -38.5383 47.6598 172.5749 -70.3996 -78.162 46.7531 163.7786 166.2336 -68.8513 48.1742 170.6288 50.0122 -68.3498 -62.6632 176.7202 58.3582 53.9316 -66.685 174.953 -47.1566 -169.7785 74.3747 -158.3472 79.0309 -36.8159 81.0062 -41.6157 -157.4625 -19.3235 162.1279 99.8423 -78.7064 -138.1443 43.3071 68.0344 -171.9616 -53.1956 -60.5342 59.4698 178.2358 179.5577 -60.4384 58.3277 -56.621 -176.812 66.4191 177.2274 57.0365 -59.7325 60.8766 -59.3143 -176.0833 -17.9995 162.6159 107.7024 -71.6822 -135.1907 45.4247 56.676 178.0776 -66.8403 179.7731 -58.8253 56.2568 -65.9873 55.4143 170.4965 47.6251 -72.9266 170.0934 169.306 48.7543 -68.2257 -74.6348 164.8135 47.8335 3.4542 -179.7549 -177.1604 -0.3695 179.3325 -0.7124 -0.07 179.8852 -18.4019 164.7799 102.8217 -73.9965 -140.173 43.0088 0.6816 -179.0364 177.5743 -2.1437 0.2085 -179.9339 -179.7472 0.1104 179.8519 -0.546 -0.4289 179.1732 179.7004 0.0984 -0.155 -179.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11612 LenP2D= 38203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.05D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00489 0.00583 0.00628 0.00721 0.00947 0.01074 0.01254 0.01574 0.01616 0.02079 0.02088 0.02098 0.02125 0.02179 0.02185 0.02198 0.02210 0.02848 0.03070 0.03264 0.03759 0.03895 0.04060 0.04119 0.04271 0.04535 0.04601 0.04855 0.05117 0.05145 0.05265 0.05394 0.05454 0.05549 0.05639 0.05771 0.05841 0.06012 0.06393 0.06489 0.07472 0.08008 0.08083 0.08179 0.08531 0.09364 0.09494 0.10885 0.11365 0.11477 0.12246 0.12363 0.12668 0.15494 0.15845 0.15876 0.16000 0.16001 0.16010 0.16083 0.16498 0.17076 0.19179 0.21033 0.21732 0.22464 0.23127 0.23872 0.24707 0.24858 0.24981 0.25384 0.27263 0.27534 0.27994 0.28361 0.28696 0.28922 0.29349 0.29644 0.30012 0.30271 0.31269 0.33616 0.33687 0.33753 0.33847 0.33909 0.33969 0.34012 0.34036 0.34059 0.34090 0.34113 0.34176 0.34211 0.34295 0.34472 0.34720 0.34926 0.35082 0.35168 0.35689 0.40218 0.41485 0.44283 0.45772 0.45911 0.46730 0.47742 0.52519 0.53046 0.94834 RFO step: Lambda=-1.97915503D-07. 1 2 3 0.00120961 0.00000113 0.00000000 0.00000327 0.00000313 0.00000313 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 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 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 2.82206 2.67752 2.34491 2.66140 1.86932 2.93465 2.95425 2.92756 2.09671 2.94152 2.92885 2.10409 2.96331 2.92252 2.91550 2.94177 2.89327 2.10102 2.91335 2.08931 2.09629 2.09052 2.09147 2.91353 2.09234 2.09076 2.08937 2.08084 2.69289 2.67827 2.08555 2.08692 2.08845 2.88391 2.09835 2.09107 2.67302 2.66247 2.07388 2.66283 2.07009 2.67558 2.07428 1.90177 1.93287 2.05454 1.97412 1.88565 1.79072 1.87357 1.87566 1.96930 1.97004 1.86483 1.92342 1.87631 1.85266 1.94207 1.78764 2.00693 1.86223 1.93905 1.91453 1.93709 1.95534 1.89084 1.94446 1.85403 1.87738 1.95495 1.89308 1.92221 1.93752 1.89484 1.85893 1.93697 1.90706 1.91999 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0.00017 0.00021 0.00030 -0.00087 -0.00020 -0.00143 -0.00076 -0.00106 -0.00039 -0.00040 -0.00038 -0.00046 -0.00063 -0.00062 -0.00069 -0.00064 -0.00062 -0.00070 -0.00001 0.00016 0.00016 -0.00022 -0.00004 -0.00004 -0.00002 0.00015 0.00016 0.00066 0.00083 -0.00001 0.00016 -0.00060 -0.00067 0.00004 -0.00003 -0.00017 -0.00034 -0.00030 -0.00047 -0.00025 -0.00042 -0.00017 -0.00019 0.00000 -0.00003 -0.00024 -0.00011 -0.00017 -0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00020 0.00024 0.00007 0.00011 2.82189 2.67730 2.34493 2.66119 1.86932 2.93469 2.95404 2.92763 2.09674 2.94124 2.92868 2.10411 2.96344 2.92263 2.91539 2.94168 2.89340 2.10103 2.91327 2.08936 2.09630 2.09057 2.09155 2.91360 2.09236 2.09080 2.08939 2.08090 2.69286 2.67823 2.08565 2.08698 2.08846 2.88388 2.09836 2.09108 2.67304 2.66251 2.07387 2.66287 2.07010 2.67561 2.07432 1.90190 1.93315 2.05448 1.97429 1.88549 1.79075 1.87358 1.87567 1.96914 1.96968 1.86506 1.92325 1.87652 1.85300 1.94196 1.78758 2.00724 1.86213 1.93871 1.91485 1.93692 1.95534 1.89088 1.94403 1.85443 1.87759 1.95495 1.89297 1.92233 1.93738 1.89496 1.85893 1.93723 1.90701 1.91988 1.91031 1.93555 1.85175 1.92784 1.91656 1.92640 1.91263 1.91619 1.86314 1.84423 1.88159 1.86365 1.96879 1.98466 1.91376 2.13777 2.07714 2.06804 2.12236 1.91814 2.24230 1.94703 1.91362 1.94138 1.89303 1.88582 1.88107 1.97130 1.90050 1.92696 1.89408 1.91542 1.85133 2.11603 2.08927 2.07740 2.13013 2.07845 2.07459 2.10868 2.10597 2.06853 2.07296 2.10233 2.10789 2.04123 2.14473 2.09722 0.33725 -1.77206 2.45583 3.12772 0.01387 -3.13791 0.00672 -0.73362 1.46059 -2.79230 1.35184 -2.73714 -0.70684 -2.85737 -0.66317 1.36713 0.72404 2.70779 -1.49955 -1.45558 0.52817 2.60401 2.85391 -1.44552 0.63032 -2.77076 -0.71920 1.47413 -0.53937 1.51219 -2.57767 1.43278 -2.79884 -0.60552 0.86106 3.04622 -1.16850 -1.35796 0.82720 2.89566 2.91301 -1.18502 0.88344 2.95365 0.84224 -1.20717 -1.11082 3.06096 1.01154 0.91619 -1.19522 3.03855 -0.86606 -3.01028 1.24481 -2.80262 1.33634 -0.69175 1.39425 -0.74997 -2.77806 -0.35103 2.82074 1.69075 -1.42066 -2.49074 0.68104 1.31249 -2.87337 -0.79453 -0.91275 1.18458 -3.01977 -2.96729 -0.86997 1.20887 -1.03650 3.13840 1.11224 3.05519 0.94690 -1.07926 1.01541 -1.09288 -3.11904 -0.32328 2.84173 1.85795 -1.26022 -2.39960 0.76541 1.04884 -3.12799 -1.09085 -3.11549 -1.00914 1.02801 -1.07778 1.02856 3.06571 0.84015 -1.26525 2.99206 2.95389 0.84849 -1.17738 -1.28823 2.88955 0.86368 0.06997 -3.10537 -3.09492 0.01292 3.11150 -0.03683 -0.00761 3.12724 -0.32913 2.84599 1.77993 -1.32813 -2.48742 0.68770 -0.00820 3.13797 3.10038 -0.03663 -0.00264 3.13689 -3.13751 0.00202 -3.14089 -0.00225 -0.00378 3.13486 -3.13710 0.00763 0.00656 -3.13190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.007977 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.503471e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 17 17 18 18 19 19 11 13 13 20 40 5 6 11 21 7 10 22 8 13 14 9 12 23 9 24 25 26 27 15 28 29 30 31 16 17 32 33 34 16 35 36 18 19 37 20 38 20 39 1.4934 1.4169 1.2409 1.4084 0.9892 1.553 1.5633 1.5492 1.1095 1.5566 1.5499 1.1134 1.5681 1.5465 1.5428 1.5567 1.5311 1.1118 1.5417 1.1056 1.1093 1.1063 1.1068 1.5418 1.1072 1.1064 1.1056 1.1011 1.425 1.4173 1.1036 1.1044 1.1052 1.5261 1.1104 1.1065 1.4145 1.4089 1.0974 1.4091 1.0954 1.4159 1.0977 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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|-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 11 20 5 5 5 6 6 11 4 4 4 7 7 10 4 4 4 8 8 13 5 5 5 9 9 12 6 6 6 9 9 24 7 7 7 8 8 26 5 5 5 15 15 28 1 1 1 4 4 30 7 7 16 1 1 2 6 6 6 32 32 33 10 10 10 16 16 35 12 12 15 12 12 19 16 16 20 17 17 20 3 3 18 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 40 6 11 21 11 21 21 7 10 22 10 22 22 8 13 14 13 14 14 9 12 23 12 23 23 9 24 25 24 25 25 8 26 27 26 27 27 15 28 29 28 29 29 4 30 31 30 31 31 16 17 17 2 6 6 32 33 34 33 34 34 16 35 36 35 36 36 15 18 18 19 37 37 20 38 38 20 39 39 18 19 19 108.9635 110.7455 117.7164 113.1089 108.0397 102.6009 107.3476 107.4674 112.8328 112.8749 106.8469 110.2037 107.5049 106.1499 111.2724 102.4243 114.9885 106.6979 111.0995 109.6944 110.9872 112.0326 108.3373 111.4092 106.2283 107.5658 112.0107 108.4653 110.1343 111.0117 108.5665 106.5088 110.9803 109.2666 110.0073 109.4608 110.8976 106.0977 110.4565 109.8185 110.3811 109.5889 109.7778 106.7448 105.6665 107.8022 106.7757 112.7912 113.7222 109.6606 122.4905 119.0065 118.4905 121.6003 109.9049 128.4721 111.5508 109.6562 111.2197 108.4725 108.0507 107.7714 112.9446 108.8938 110.4089 108.5302 109.738 106.0709 121.2455 119.7042 119.0223 122.0505 119.0813 118.8672 120.8158 120.6693 118.5144 118.765 120.4609 120.774 116.9459 122.8841 120.1698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 13 13 13 11 11 40 40 6 6 6 11 11 11 21 21 21 5 5 5 11 11 11 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 10 10 10 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 13 13 13 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 13 13 13 5 5 5 12 12 12 23 23 23 5 5 9 9 23 23 6 6 6 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 7 7 17 17 7 7 16 16 10 10 35 35 36 36 12 12 15 15 12 12 37 37 16 16 38 38 17 17 39 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 13 13 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 30 31 2 6 18 19 7 10 22 7 10 22 7 10 22 8 13 14 8 13 14 8 13 14 1 30 31 1 30 31 1 30 31 9 12 23 9 12 23 9 12 23 15 28 29 15 28 29 15 28 29 9 24 25 9 24 25 9 24 25 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 16 17 16 17 16 17 7 26 27 7 26 27 7 26 27 16 35 36 16 35 36 16 35 36 15 18 15 18 19 37 19 37 12 18 12 18 12 18 20 38 20 38 20 39 20 39 3 19 3 19 3 18 3 19.3576 -101.4801 140.7531 179.16 0.7551 -179.8076 0.3644 -41.9768 83.7796 -159.913 77.5033 -156.7403 -40.4329 -163.6677 -37.9112 78.3961 41.454 155.126 -85.9663 -83.4174 30.2546 149.1623 163.5 -82.828 36.0797 -158.764 -41.2309 84.4494 -30.918 86.6151 -147.7046 82.0763 -160.3906 -34.7103 49.3036 174.5437 -66.9586 -77.8795 47.3607 165.8584 166.8531 -67.9068 50.591 169.2044 48.2206 -69.2047 -63.636 175.3803 57.9549 52.4832 -68.5005 174.0741 -49.6349 -172.5042 71.2955 -160.6021 76.5286 -39.6717 79.8686 -43.0007 -159.201 -20.0826 161.6527 96.9144 -81.3503 -142.6506 39.0847 75.0186 -164.7952 -45.6932 -52.4891 67.697 -173.201 -170.2137 -50.0276 69.0744 -59.3859 179.8153 63.72 175.0247 54.2259 -61.8694 58.1692 -62.6296 -178.7248 -18.4726 162.831 106.5349 -72.1615 -137.4264 43.8772 60.1171 -179.1989 -62.4746 -178.4679 -57.7838 58.9404 -61.716 58.9681 175.6923 48.1377 -72.5028 171.4231 169.2581 48.6175 -67.4566 -73.8093 165.5501 49.476 3.9715 -177.9722 -177.3256 0.7306 178.3104 -2.0714 -0.4385 179.1796 -18.8481 163.0826 101.9995 -76.0697 -142.5043 39.4265 -0.4605 179.803 177.639 -2.0975 -0.1376 179.7372 -179.7565 0.1182 -179.9597 -0.1268 -0.2176 179.6153 -179.7541 0.4233 0.3716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:14,15,19,10,17,9,8,18,11,16,20,12,7,5,4,13,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,19.1/rA:40OO1OCCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s5;s1s4;s7;s1s2s6;s6;s10;s12s15;s12;s16;s17;s3s18s19;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287410 0.000000 9.928000 10.868405 0.000000 2.340115 3.533490 7.974557 0.000000 3.713877 4.929214 6.475094 1.540309 0.000000 2.367355 2.446781 8.524556 1.532842 2.626251 0.000000 4.293272 5.257465 5.691496 2.578408 1.547008 3.012405 0.000000 3.242883 3.151731 7.875034 2.562042 2.997848 1.535906 2.533990 0.000000 4.370627 4.627657 6.376171 2.959410 2.555753 2.553219 1.539371 1.524678 0.000000 4.886628 5.755267 6.170607 2.547043 1.537535 3.386675 2.527524 3.880853 3.206693 0.000000 1.429510 3.459468 8.711024 1.520762 2.544227 2.370426 3.256124 3.124250 3.782052 3.867335 0.000000 5.784297 6.744113 4.171166 3.927000 2.552401 4.437270 1.520883 3.872335 2.512294 2.889168 4.651256 0.000000 1.367921 1.222048 9.861595 2.356833 3.769660 1.519795 4.201372 2.475964 3.823945 4.710616 2.286508 5.705893 0.000000 3.569878 2.922783 8.947687 2.546663 3.428484 1.531007 3.954177 2.538357 3.264404 3.525798 3.702151 5.140640 2.491508 0.000000 6.183007 7.194723 4.888256 3.887290 2.518122 4.781171 3.004298 4.985164 3.943412 1.526389 5.001812 2.545661 6.117953 4.978661 0.000000 6.538709 7.526407 3.672816 4.402549 2.896601 5.103938 2.559594 4.849718 3.520543 2.533642 5.334841 1.406884 6.461129 5.524882 1.506089 0.000000 6.666605 7.561453 3.654385 5.091466 3.838766 5.426276 2.524356 4.535664 3.160660 4.289527 5.600910 1.406121 6.595672 6.216395 3.821317 2.423799 0.000000 7.920374 8.898135 2.386123 5.804841 4.290179 6.478971 3.838868 6.116111 4.692242 3.816404 6.692100 2.428384 7.848628 6.834824 2.503313 1.404221 2.780221 0.000000 8.022395 8.921526 2.383528 6.338343 4.972232 6.729991 3.817243 5.867183 4.427600 5.146268 6.903568 2.436560 7.954264 7.396263 4.309584 2.805016 1.394455 2.409767 0.000000 8.573746 9.518214 1.360653 6.638098 5.153720 7.180555 4.330875 6.545405 5.061412 4.956493 7.373777 2.810521 8.504259 7.664102 3.795395 2.432632 2.410856 1.393808 1.390537 0.000000 2.707276 3.801759 8.546636 1.099926 2.164827 2.158599 3.500008 3.482746 3.888556 2.630950 2.113692 4.688221 2.750045 2.615252 4.044186 4.888059 5.957987 6.261891 7.121707 7.251082 0.000000 3.989928 5.598254 6.465071 2.142549 1.100730 3.499457 2.156681 3.905131 3.476332 2.127590 2.617297 2.847261 4.386496 4.401969 2.656487 3.055965 4.047717 4.332039 5.079683 5.196102 2.574143 0.000000 4.054467 5.276456 6.088316 2.871867 2.144393 3.349993 1.099251 2.758976 2.150061 3.442139 2.998772 2.117984 4.212126 4.577546 3.864060 3.313568 2.676662 4.469476 4.025384 4.755488 3.889414 2.367722 0.000000 3.919248 3.142060 8.452126 3.499303 3.999332 2.173899 3.479811 1.097658 2.153119 4.670098 4.083431 4.660430 2.879444 2.654671 5.776323 5.612012 5.193494 6.803795 6.458962 7.167798 4.286909 4.962048 3.754498 0.000000 2.994931 3.209577 8.175122 2.936970 3.412940 2.177284 2.803432 1.098687 2.141522 4.583951 2.945299 4.168841 2.548600 3.458945 5.593037 5.319179 4.628051 6.554948 6.007235 6.845763 3.950592 4.100067 2.577265 1.745893 0.000000 5.114932 5.263637 6.187348 3.973450 3.506095 3.481629 2.177507 2.138002 1.097220 4.168692 4.586430 2.736311 4.579987 4.199660 4.663047 3.918227 2.861420 4.873887 4.075770 4.939236 4.951298 4.300921 2.480607 2.451982 2.415487 0.000000 5.011909 5.006987 6.262513 3.336395 2.865151 2.859104 2.185260 2.161722 1.096641 2.958310 4.464849 2.767301 4.292548 3.028290 3.677158 3.406652 3.535755 4.507877 4.602257 5.008867 4.048274 3.888321 3.071050 2.463996 3.051835 1.749369 0.000000 4.949162 5.864012 7.019322 2.725685 2.180327 3.705850 3.487925 4.548701 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1.106256 4.166155 4.664494 2.745072 4.650356 4.210105 4.677594 3.929743 2.881701 4.879092 4.093846 4.949931 4.969891 4.326668 2.487765 2.515167 2.487184 0.000000 5.055497 5.082940 6.376700 3.319333 2.840743 2.857386 2.197100 2.195208 1.106760 2.926358 4.493892 2.817235 4.315194 3.000430 3.694962 3.454816 3.612964 4.562871 4.696296 5.086036 4.004749 3.880341 3.079918 2.544701 3.096105 1.768528 0.000000 5.063489 5.959819 7.092680 2.746231 2.188994 3.731883 3.509706 4.585960 4.145211 1.107219 4.054529 3.965330 4.920963 3.721060 2.178913 3.497635 5.382216 4.691630 6.234748 5.935782 2.346448 2.531284 4.335594 5.370038 5.259944 5.160132 3.833725 0.000000 5.252169 5.676052 6.400984 2.918041 2.195583 3.251509 2.777855 3.628245 2.884801 1.106381 4.409051 3.162507 4.741868 3.054598 2.180718 2.923787 4.470759 4.126323 5.347980 5.194680 3.024495 3.076611 3.835009 4.231742 4.501704 3.812326 2.253575 1.776481 0.000000 2.112396 4.076327 8.372507 2.224749 2.753512 2.925526 2.961196 3.100864 3.615089 4.273204 1.105645 4.291316 2.952584 4.425742 5.183767 5.206591 5.021544 6.502281 6.357840 6.995739 3.087109 2.712858 2.341997 4.098928 2.572891 4.242453 4.479533 4.629244 4.763833 0.000000 2.095683 4.299690 9.225351 2.232727 3.089766 3.374629 4.041188 4.247508 4.801752 4.293093 1.101135 5.276438 3.202403 4.572401 5.314580 5.805210 6.276622 7.131688 7.522936 7.890903 2.406025 2.795320 3.760621 5.198543 4.030151 5.652723 5.401245 4.201515 4.953348 1.803933 0.000000 4.551303 4.020339 8.306533 3.018997 3.397478 2.202077 3.761012 2.771073 2.947180 3.154839 4.401975 4.717401 3.495336 1.103624 4.489015 4.991181 5.791966 6.211600 6.880629 7.052235 3.128467 4.467066 4.569811 2.848476 3.844088 3.851333 2.332956 3.421890 2.333491 4.912304 5.183774 0.000000 4.035530 2.665697 9.863447 3.544382 4.495472 2.178555 4.803425 2.865571 3.809111 4.676816 4.490230 6.029284 2.680974 1.104351 6.112573 6.548525 6.973061 7.824836 8.189656 8.559374 3.657906 5.491635 5.312717 2.534382 3.731945 4.574320 3.564925 4.816535 4.035451 5.062995 5.324406 1.791626 0.000000 3.815748 3.289067 9.613754 2.794036 3.787162 2.199074 4.649034 3.532929 4.184739 3.719009 3.949138 5.819211 2.860297 1.105160 5.236189 6.042219 7.014764 7.361161 8.184973 8.326755 2.393532 4.637522 5.260381 3.730885 4.367538 5.195098 3.882924 3.494676 3.308772 4.786507 4.501252 1.787518 1.784938 0.000000 6.481001 7.789410 5.210683 4.215695 2.874609 5.398619 3.594076 5.731807 4.782364 2.172275 5.124488 3.159246 6.621437 5.763860 1.110397 2.153847 4.368371 2.931173 4.812834 4.217160 4.247797 2.554825 4.276035 6.649868 6.171149 5.489048 4.651271 2.430511 3.079739 5.256111 5.155790 5.315284 6.838318 5.788704 0.000000 7.179820 8.009642 4.965741 4.761167 3.501446 5.543687 3.977904 5.783928 4.679098 2.188918 6.013230 3.398053 6.968530 5.491169 1.106546 2.166575 4.562781 2.704095 4.857595 4.084369 4.757785 3.721413 4.943750 6.488868 6.474440 5.333796 4.156893 2.572730 2.460813 6.216131 6.264182 4.755383 6.486769 5.575381 1.771356 0.000000 6.478055 7.371721 4.637301 5.227962 4.206115 5.424609 2.720086 4.298567 3.138909 4.943729 5.536451 2.173720 6.438697 6.364769 4.741034 3.436548 1.097449 3.899511 2.163887 3.422659 6.210836 4.443630 2.523212 4.925946 4.149318 2.560497 3.788334 6.001434 5.048134 4.777954 6.261370 5.995193 6.933292 7.185305 5.242011 5.515388 0.000000 8.759680 9.767569 2.586881 6.483644 4.968974 7.258821 4.774168 7.036073 5.628029 4.218092 7.460817 3.454197 8.677546 7.487147 2.742170 2.186683 3.897325 1.095446 3.430741 2.158554 6.775995 4.945162 5.494313 7.750748 7.512651 5.851149 5.317844 4.878206 4.509421 7.309722 7.738877 6.715002 8.411401 7.794171 2.981334 2.535281 4.994700 0.000000 8.841324 9.757378 2.752588 7.295870 5.990200 7.633841 4.722230 6.600200 5.225113 6.265122 7.757415 3.463532 8.797627 8.356133 5.467827 3.942925 2.181267 3.447311 1.097662 2.190860 8.138863 6.073917 4.780567 7.151671 6.601121 4.644354 5.502773 7.311477 6.376898 7.055647 8.345255 7.766300 8.983177 9.113090 5.884230 5.936240 2.495250 4.339182 0.000000 10.526954 11.487186 0.989200 8.640433 7.159634 9.151759 6.228146 8.350734 6.853796 6.977268 9.307024 4.723949 10.467841 9.644818 5.765726 4.437147 3.936107 3.241069 2.541224 1.987190 9.282005 7.148067 6.541597 8.924185 8.542539 6.477255 6.833997 7.896611 7.120621 8.764133 9.755670 8.896614 10.377061 10.256653 6.060300 5.871378 4.657967 3.558526 2.391662 0.000000 0.9515717 0.1701757 0.1632918 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= 233 233 233 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11564 LenP2D= 37932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 232 233 233 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -883.926536349748 -883.950695737774 -0.024159388026 -884.201515067007 -0.250819329233 -883.225689766744 0.975825300263 -884.230550219878 -1.004860453134 -884.332343458155 -0.101793238277 -884.334497771948 -0.002154313793 -884.334647934262 -0.000150162314 -884.334670451106 -0.000022516844 -884.334860277076 -0.000189825970 -884.334860148707 0.000000128369 -884.334860658986 -0.000000510279 -884.334860987999 -0.000000329013 -884.334861054281 -0.000000066282 -884.334861058310 -0.000000004030 -884.334861058381 -0.000000000071 -884.334861058445 -0.000000000063 -884.334861058477 -0.000000000033 -884.334861058 18 8.812142957742e+02 -5.261596121533e+03 1.895806065337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82528972e+00 6.53636090e-02 2.49563973e-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 8 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 -0.032317492 -0.006063991 0.022999764 -0.030611112 -0.010989376 -0.010565366 0.028457298 0.016880721 -0.005111897 0.017163471 -0.002198105 0.004904080 -0.001205702 0.004016532 -0.008308890 0.000282903 0.013192033 -0.011698053 0.002071613 0.001285572 0.000876527 0.001489782 -0.009016030 0.000140321 -0.002141469 -0.000751014 -0.000886862 0.002591086 0.000148413 0.002424903 0.018944015 0.010315854 0.017857065 -0.009862654 -0.001369024 0.002405718 0.010936766 -0.001221949 -0.017793437 -0.003633228 -0.001682564 -0.006150181 -0.002068067 0.001710133 -0.003251447 0.005012941 0.001619598 0.000668884 -0.001695193 -0.000460956 -0.000270313 0.001711873 0.008907581 -0.002736545 -0.008790441 -0.016329656 0.003213215 -0.015774273 0.003483001 0.000906083 -0.000989739 0.005078588 -0.003455778 0.002380687 0.001908074 0.007089237 -0.002901788 -0.006981534 0.004300377 -0.004829263 -0.000308604 -0.004209851 -0.001046792 -0.004097718 0.006348652 0.004587506 -0.004413508 0.000291083 0.003093045 0.004731213 -0.004524636 -0.004797869 0.005180778 0.000996184 -0.002306044 -0.002940001 -0.006743746 0.005620301 -0.005684912 0.001805422 -0.002756120 0.001828127 0.005277783 0.006843021 0.001533914 -0.001842040 -0.003629074 -0.004142273 -0.001911446 -0.002124547 0.005454626 0.001433841 0.001211225 0.005790372 0.005572501 0.004909365 0.004719300 -0.002456335 -0.003934983 -0.004838415 0.001566390 0.003546408 0.003842055 -0.001227797 0.005510797 -0.006549902 0.000859461 0.011051749 -0.011586954 0.001207129 0.032317492 0.008211731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.349803291761 -884.349821994887 -0.000018703126 -884.349820317994 0.000001676893 -884.349822376351 -0.000002058357 -884.349822437168 -0.000000060817 -884.349822443623 -0.000000006455 -884.349822444666 -0.000000001043 -884.349822444753 -0.000000000087 -884.349822444767 -0.000000000014 -884.349822445 9 8.799477482863e+02 -5.216175182651e+03 1.873942401008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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= 28920 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801253 -18.795184 -18.757275 -10.019549 -9.970025 -9.960990 -9.936111 -9.923889 -9.919307 -9.918633 -9.917009 -9.912340 -9.911388 -9.910962 -9.909505 -9.906793 -9.904277 -9.903807 -9.902166 -9.893555 -1.000984 -0.972123 -0.936452 -0.799594 -0.776952 -0.738525 -0.716984 -0.703117 -0.674115 -0.668825 -0.643606 -0.618351 -0.581746 -0.572738 -0.567673 -0.545592 -0.529363 -0.495293 -0.491052 -0.473272 -0.467445 -0.440341 -0.437414 -0.428662 -0.416304 -0.404739 -0.402451 -0.393701 -0.391916 -0.379155 -0.374793 -0.368751 -0.366991 -0.358461 -0.350824 -0.343997 -0.342023 -0.338111 -0.332598 -0.324904 -0.323063 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85920 0.96004 0.88507 1.09362 1.23774 1.06425 0.29265 0.43252 0.23560 1.13254 0.85912 0.97918 0.84872 1.11225 1.02009 1.24314 0.26194 0.34851 0.40414 1.13231 0.85944 0.94857 0.89910 1.00874 1.13134 1.31326 0.27107 0.34244 0.52999 1.17432 0.81395 0.71796 0.64322 0.87960 0.90523 0.83814 0.08324 0.14755 0.02951 1.17431 0.81404 0.71577 0.63254 0.85337 0.86697 0.89795 0.00151 0.01180 0.10269 1.17434 0.81394 0.72242 0.54462 0.84690 0.86281 0.87513 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0.81413 0.74140 0.55129 0.92048 0.90333 0.81472 0.12847 0.10627 0.27110 1.17447 0.81400 0.77464 0.32543 0.75506 0.96157 0.81006 -0.01503 -0.07178 0.18682 0.51608 0.24738 0.51535 0.28202 0.51642 0.27376 0.51278 0.25335 0.51480 0.26762 0.51490 0.25684 0.51490 0.25797 0.51464 0.27791 0.51589 0.26322 0.51592 0.26119 0.51550 0.24650 0.51262 0.27113 0.50721 0.24119 0.51048 0.27166 0.51103 0.26342 0.51310 0.25793 0.51703 0.24839 0.51201 0.23029 0.51355 0.26580 0.48524 0.16078 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 O 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 -0.193167 -0.209653 -0.436265 -0.232709 -0.070949 0.182898 -0.219221 -0.470727 -0.503932 -0.495953 -0.390865 0.323029 0.151858 -0.761041 -0.575072 0.325509 -0.395990 -0.539230 -0.425478 0.284771 0.236537 0.202629 0.209819 0.233866 0.217578 0.228262 0.227126 0.207452 0.220893 0.222886 0.237998 0.216254 0.251597 0.217854 0.225549 0.228972 0.234583 0.257695 0.220653 0.353984 0.00000 1.90427607e+00 1.11326514e-01 1.74283744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8402 0.2830 0.4430 4.8686 -154.1648 -108.1881 -118.8031 -18.3082 2.0066 -0.4414 -27.1128 18.8639 8.2489 -18.3082 2.0066 -0.4414 269.8630 -7.4432 9.1745 29.5012 -31.1477 5.4572 -7.1213 3.7514 6.2847 -5.9772 -7843.3828 -1010.2643 -681.4457 -707.5320 53.5170 -23.2577 1.8685 -25.3796 23.1535 -1181.5338 -1346.6824 -290.2230 -15.8876 -10.9576 0.8566 0 -884.3498224 7.325E-9 3.438E-5 -20.1576855,14.0248337,6.1328518,-13.6117321,1.4918813,-0.328187 C01 [X(C17H20O3)] 1.9042761 0.1113265 0.1742837 @ 0.000060418 0.000000550 -0.000065411 -0.000077743 -0.000009191 -0.000032166 -0.000084765 0.000006420 0.000007840 0.000020527 -0.000052931 -0.000040154 0.000075185 0.000003610 -0.000009038 0.000019457 0.000120436 -0.000036934 -0.000075962 0.000027520 0.000005704 0.000032138 -0.000024158 0.000018235 -0.000007603 0.000060422 0.000005863 -0.000032914 -0.000054736 -0.000010419 -0.000108512 -0.000052341 0.000002088 0.000021863 0.000017757 -0.000001509 0.000017999 -0.000032723 0.000165139 -0.000002125 -0.000002433 0.000025682 0.000000728 -0.000014380 0.000000787 0.000001801 -0.000003447 0.000029410 -0.000005642 0.000011257 -0.000025281 -0.000009613 -0.000005330 -0.000010817 -0.000037922 -0.000000977 0.000006084 0.000115414 0.000025879 -0.000028270 -0.000003454 0.000015583 -0.000009159 0.000010094 -0.000004005 0.000027618 -0.000009972 0.000000511 0.000017809 -0.000005423 0.000004481 -0.000026358 0.000000205 -0.000009330 -0.000000667 0.000009677 -0.000017942 0.000000904 0.000007916 0.000027657 -0.000023255 -0.000013696 0.000000933 0.000025669 -0.000024128 -0.000023530 -0.000025635 0.000021997 -0.000014727 0.000019677 0.000002993 0.000002371 0.000012647 0.000030522 0.000000842 -0.000025897 -0.000010084 -0.000015749 0.000010117 0.000012427 0.000009595 -0.000001589 0.000001646 -0.000001314 0.000017207 0.000000085 0.000018277 -0.000002515 0.000005265 -0.000007275 -0.000001796 -0.000006657 0.000012533 -0.000003722 0.000013371 -0.000007186 -0.000004554 0.000034488 -0.000012932 -0.000013333 252.18009999999987 AuxInfo=1/0/N:14,15,19,10,17,9,8,18,11,16,20,12,7,5,4,13,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,19.1/rA:40OO1OCCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s5;s1s4;s7;s1s2s6;s6;s10;s12s15;s12;s16;s17;s3s18s19;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000027212 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:14,15,19,10,17,9,8,18,11,16,20,12,7,5,4,13,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,19.1/rA:40OO1OCCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s5;s1s4;s7;s1s2s6;s6;s10;s12s15;s12;s16;s17;s3s18s19;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28880.inp" -scrdir="/scratch/" chk=000027212-Freq.chk nprocshared=8 mem=21GB #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 000027212 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000258 0.000063 0.017195 0.004872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.551849e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.9352053702 240 560 240 73 73 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 40 40 40 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 0 252.18009999999987 AuxInfo=1/0/N:14,15,19,10,17,9,8,18,11,16,20,12,7,5,4,13,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,19.1/rA:40OO1OCCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s5;s1s4;s7;s1s2s6;s6;s10;s12s15;s12;s16;s17;s3s18s19;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321605 0.000000 10.077479 11.059007 0.000000 2.424798 3.624716 8.065785 0.000000 3.807892 5.033561 6.550754 1.552950 0.000000 2.427214 2.513830 8.651784 1.563323 2.667193 0.000000 4.355073 5.357209 5.779810 2.590494 1.556588 3.056024 0.000000 3.265033 3.229349 7.990101 2.584911 3.026916 1.568116 2.553183 0.000000 4.422733 4.715787 6.480614 2.971346 2.565561 2.578340 1.556719 1.541678 0.000000 5.010109 5.879014 6.226062 2.585536 1.549880 3.440217 2.547836 3.932822 3.218650 0.000000 1.493370 3.551237 8.820504 1.549199 2.588465 2.429138 3.293786 3.164890 3.832820 3.929993 0.000000 5.853709 6.859616 4.249411 3.947056 2.560300 4.496056 1.531052 3.912553 2.550983 2.905484 4.686064 0.000000 1.416880 1.240876 10.011878 2.424061 3.846309 1.546530 4.264233 2.498870 3.865339 4.803439 2.369158 5.781542 0.000000 3.668535 2.986611 9.075435 2.619544 3.493272 1.542813 4.004742 2.565367 3.269245 3.609889 3.793403 5.211722 2.525908 0.000000 6.305586 7.333498 4.932792 3.929825 2.539584 4.853910 3.040394 5.055851 3.985360 1.541774 5.059559 2.572106 6.223090 5.081885 0.000000 6.646303 7.668241 3.712912 4.446030 2.921253 5.183574 2.592047 4.917082 3.569817 2.557453 5.391425 1.425015 6.564801 5.625059 1.526101 0.000000 6.724696 7.677318 3.743870 5.118138 3.858554 5.490899 2.541108 4.574530 3.209528 4.316180 5.638307 1.417278 6.670218 6.285889 3.855966 2.442567 0.000000 8.036299 9.045947 2.401585 5.859444 4.328102 6.564410 3.878325 6.185136 4.742787 3.849822 6.760018 2.455427 7.958768 6.936762 2.534633 1.414503 2.802088 0.000000 8.103242 9.056226 2.480603 6.390451 5.017877 6.815483 3.855950 5.922866 4.488521 5.199367 6.961705 2.472453 8.049175 7.489645 4.370347 2.845305 1.408918 2.448585 0.000000 8.677638 9.664618 1.408352 6.694922 5.197885 7.269595 4.372578 6.611554 5.119058 4.999921 7.441149 2.842638 8.611470 7.764026 3.840329 2.455309 2.430967 1.409108 1.415859 0.000000 2.826947 3.891135 8.623953 1.109534 2.170229 2.170121 3.511245 3.505902 3.889321 2.649542 2.159392 4.703942 2.821752 2.676718 4.069636 4.921118 5.983736 6.308013 7.173825 7.303173 0.000000 4.085602 5.706538 6.530304 2.157230 1.113438 3.548994 2.169178 3.938058 3.499113 2.145200 2.650090 2.844039 4.472943 4.482337 2.664823 3.064747 4.056580 4.360219 5.114360 5.230334 2.592559 0.000000 4.075102 5.335499 6.209711 2.876614 2.179002 3.369273 1.111815 2.728441 2.151023 3.488272 3.019225 2.146562 4.242589 4.606707 3.930726 3.372309 2.699620 4.538559 4.071851 4.819504 3.908748 2.416982 0.000000 3.907364 3.170693 8.607375 3.525479 4.043321 2.186234 3.522022 1.105614 2.195786 4.745210 4.114989 4.735466 2.855244 2.661360 5.879707 5.716422 5.267676 6.911007 6.550821 7.272570 4.310226 5.008397 3.737144 0.000000 2.974961 3.302716 8.264457 2.927437 3.407867 2.210681 2.789912 1.109308 2.167120 4.606795 2.942661 4.172366 2.576193 3.498037 5.626169 5.348037 4.634500 6.588274 6.027955 6.877567 3.953152 4.089387 2.499342 1.774817 0.000000 5.190029 5.383476 6.252876 4.004193 3.519203 3.531825 2.187158 2.176460 1.106255 4.166154 4.664494 2.745072 4.650356 4.210104 4.677594 3.929744 2.881702 4.879092 4.093846 4.949932 4.969891 4.326668 2.487766 2.515166 2.487185 0.000000 5.055497 5.082940 6.376700 3.319332 2.840743 2.857385 2.197100 2.195208 1.106760 2.926357 4.493891 2.817235 4.315193 3.000430 3.694962 3.454816 3.612964 4.562871 4.696296 5.086036 4.004749 3.880340 3.079918 2.544700 3.096106 1.768528 0.000000 5.063488 5.959819 7.092680 2.746231 2.188993 3.731882 3.509706 4.585960 4.145210 1.107220 4.054529 3.965329 4.920962 3.721060 2.178914 3.497635 5.382216 4.691629 6.234747 5.935782 2.346447 2.531283 4.335594 5.370038 5.259944 5.160132 3.833724 0.000000 5.252168 5.676051 6.400985 2.918041 2.195582 3.251509 2.777856 3.628245 2.884801 1.106380 4.409051 3.162507 4.741867 3.054597 2.180718 2.923788 4.470760 4.126323 5.347980 5.194681 3.024495 3.076611 3.835010 4.231742 4.501705 3.812326 2.253575 1.776481 0.000000 2.112396 4.076327 8.372507 2.224749 2.753513 2.925526 2.961196 3.100865 3.615089 4.273204 1.105645 4.291316 2.952584 4.425742 5.183768 5.206591 5.021544 6.502280 6.357840 6.995739 3.087109 2.712857 2.341997 4.098929 2.572891 4.242453 4.479533 4.629244 4.763833 0.000000 2.095683 4.299689 9.225350 2.232726 3.089766 3.374629 4.041187 4.247508 4.801751 4.293093 1.101134 5.276437 3.202402 4.572400 5.314580 5.805210 6.276622 7.131687 7.522935 7.890902 2.406025 2.795320 3.760620 5.198543 4.030151 5.652722 5.401244 4.201514 4.953348 1.803932 0.000000 4.551303 4.020339 8.306534 3.018997 3.397477 2.202077 3.761012 2.771073 2.947179 3.154839 4.401975 4.717400 3.495335 1.103624 4.489015 4.991181 5.791966 6.211600 6.880629 7.052235 3.128467 4.467066 4.569811 2.848476 3.844089 3.851333 2.332955 3.421890 2.333490 4.912304 5.183773 0.000000 4.035531 2.665698 9.863447 3.544382 4.495472 2.178555 4.803425 2.865572 3.809111 4.676816 4.490230 6.029284 2.680974 1.104351 6.112573 6.548525 6.973061 7.824835 8.189656 8.559374 3.657906 5.491635 5.312717 2.534383 3.731946 4.574319 3.564925 4.816534 4.035451 5.062996 5.324406 1.791625 0.000000 3.815747 3.289067 9.613754 2.794036 3.787161 2.199073 4.649034 3.532929 4.184738 3.719009 3.949138 5.819210 2.860296 1.105160 5.236190 6.042220 7.014764 7.361161 8.184973 8.326755 2.393532 4.637522 5.260380 3.730885 4.367538 5.195097 3.882924 3.494676 3.308772 4.786507 4.501251 1.787518 1.784937 0.000000 6.481001 7.789410 5.210684 4.215695 2.874609 5.398619 3.594076 5.731806 4.782364 2.172275 5.124488 3.159246 6.621436 5.763859 1.110397 2.153847 4.368372 2.931173 4.812834 4.217160 4.247797 2.554825 4.276035 6.649868 6.171149 5.489048 4.651270 2.430511 3.079739 5.256111 5.155790 5.315283 6.838317 5.788703 0.000000 7.179820 8.009643 4.965741 4.761168 3.501446 5.543687 3.977903 5.783928 4.679098 2.188918 6.013230 3.398053 6.968530 5.491169 1.106546 2.166574 4.562781 2.704094 4.857595 4.084368 4.757785 3.721414 4.943750 6.488868 6.474440 5.333796 4.156893 2.572731 2.460813 6.216132 6.264182 4.755383 6.486769 5.575381 1.771356 0.000000 6.478054 7.371721 4.637301 5.227962 4.206115 5.424609 2.720085 4.298566 3.138909 4.943729 5.536450 2.173720 6.438697 6.364768 4.741033 3.436548 1.097448 3.899510 2.163887 3.422660 6.210836 4.443629 2.523212 4.925945 4.149317 2.560497 3.788333 6.001433 5.048134 4.777954 6.261369 5.995193 6.933292 7.185304 5.242011 5.515387 0.000000 8.759679 9.767569 2.586881 6.483644 4.968973 7.258821 4.774167 7.036073 5.628028 4.218091 7.460816 3.454197 8.677546 7.487146 2.742169 2.186682 3.897325 1.095446 3.430741 2.158553 6.775995 4.945161 5.494313 7.750748 7.512651 5.851149 5.317844 4.878206 4.509422 7.309721 7.738876 6.715001 8.411400 7.794171 2.981334 2.535281 4.994700 0.000000 8.841324 9.757378 2.752589 7.295870 5.990200 7.633841 4.722229 6.600200 5.225113 6.265122 7.757415 3.463533 8.797626 8.356132 5.467827 3.942925 2.181266 3.447312 1.097662 2.190861 8.138863 6.073917 4.780567 7.151671 6.601122 4.644354 5.502774 7.311477 6.376898 7.055647 8.345255 7.766299 8.983177 9.113090 5.884230 5.936240 2.495251 4.339182 0.000000 10.526954 11.487186 0.989199 8.640433 7.159634 9.151759 6.228145 8.350734 6.853796 6.977268 9.307023 4.723950 10.467840 9.644817 5.765725 4.437146 3.936107 3.241069 2.541224 1.987189 9.282005 7.148067 6.541597 8.924184 8.542540 6.477255 6.833996 7.896611 7.120622 8.764132 9.755669 8.896614 10.377061 10.256653 6.060301 5.871377 4.657967 3.558526 2.391663 0.000000 C17H20O3 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 0 252.18009999999987 AuxInfo=1/0/N:14,15,19,10,17,9,8,18,11,16,20,12,7,5,4,13,6,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3,16.3,19.1/rA:40OO1OCCCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s5;s1s4;s7;s1s2s6;s6;s10;s12s15;s12;s16;s17;s3s18s19;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9515717 0.1701757 0.1632918 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= 12880 NPrTT= 65460 LenC2= 11564 LenP2D= 37932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -883.963205846759 -883.953705274878 0.009500571880 -884.199265530644 -0.245560255766 -884.055102355996 0.144163174648 -884.323442732402 -0.268340376405 -884.347210824237 -0.023768091835 -884.349289281308 -0.002078457071 -884.349592631553 -0.000303350245 -884.349610119814 -0.000017488261 -884.349613466623 -0.000003346809 -884.349866440188 -0.000252973565 -884.349867106251 -0.000000666063 -884.349866956680 0.000000149571 -884.349867265844 -0.000000309164 -884.349867274170 -0.000000008326 -884.349867275282 -0.000000001112 -884.349867275531 -0.000000000248 -884.349867275534 -0.000000000004 -884.349867275566 -0.000000000031 -884.349867276 19 8.799475495145e+02 -5.216174981762e+03 1.873942359602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 2818572288 MDV= 2400179439 LenX= 2400179439 LenY= 2400121398 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208058. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.41D+02 1.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.04D+02 2.57D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.39D-01 5.59D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.64D-04 1.50D-03. 71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.99D-08 7.89D-06. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.96D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.48D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.506 -2.872 169.004 3.322 -1.547 133.009 393.037 5.293 326.850 6.945 -5.704 241.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3018.800S 2017-04-30T06:39:05.000+02:00 -18.80125 -18.79519 -18.75727 -10.01955 -9.97003 -9.96099 -9.93611 -9.92389 -9.91931 -9.91863 -9.91700 -9.91234 -9.91139 -9.91097 -9.90950 -9.90679 -9.90427 -9.90380 -9.90217 -9.89355 -1.00098 -0.97213 -0.93645 -0.79959 -0.77695 -0.73852 -0.71698 -0.70312 -0.67412 -0.66883 -0.64361 -0.61835 -0.58175 -0.57274 -0.56767 -0.54559 -0.52936 -0.49529 -0.49105 -0.47327 -0.46745 -0.44034 -0.43741 -0.42866 -0.41630 -0.40474 -0.40245 -0.39370 -0.39192 -0.37916 -0.37479 -0.36875 -0.36699 -0.35846 -0.35082 -0.34400 -0.34202 -0.33811 -0.33260 -0.32490 -0.32306 -0.31379 -0.30415 -0.29346 -0.28906 -0.28372 -0.27866 -0.27355 -0.26824 -0.24909 -0.22376 -0.21947 -0.19579 -0.04436 -0.04262 -0.02820 0.02887 0.03723 0.06070 0.06335 0.07869 0.08274 0.08607 0.08770 0.09632 0.10644 0.11223 0.12053 0.12537 0.12564 0.13433 0.13830 0.13991 0.14535 0.14816 0.15218 0.16186 0.16294 0.16904 0.17377 0.18002 0.18531 0.19254 0.19372 0.19820 0.20139 0.21018 0.21480 0.21927 0.22893 0.23257 0.24152 0.24906 0.25379 0.26844 0.27586 0.28087 0.28487 0.28817 0.29875 0.30401 0.30727 0.31525 0.31905 0.32372 0.32979 0.33832 0.34383 0.34893 0.35469 0.36587 0.36866 0.37802 0.38379 0.39162 0.39609 0.40358 0.40966 0.41583 0.41756 0.42420 0.42560 0.43318 0.43572 0.44907 0.45550 0.46486 0.46973 0.48242 0.49385 0.50004 0.50308 0.50627 0.52122 0.54397 0.55072 0.55805 0.57563 0.58641 0.60730 0.60874 0.61759 0.63385 0.65431 0.67632 0.69838 0.70278 0.72087 0.72694 0.74694 0.76364 0.76705 0.78124 0.79213 0.81928 0.84273 0.84741 0.87197 0.88045 0.89315 0.89986 0.91505 0.92322 0.93064 0.94208 0.94981 0.96878 0.98760 1.00806 1.01277 1.02615 1.03604 1.05185 1.06619 1.07688 1.08540 1.09650 1.11595 1.12452 1.12820 1.15603 1.16758 1.18235 1.18535 1.20124 1.22989 1.24374 1.25673 1.28840 1.31811 1.33088 1.36375 1.41578 1.43593 1.47377 1.52072 1.54132 1.71047 1.72340 1.76672 22.31735 22.42871 22.51019 22.53182 22.56995 22.57437 22.60853 22.61032 22.64004 22.66281 22.68297 22.70171 22.70622 22.71155 22.71919 22.75317 22.79754 41.50623 41.51729 41.56880 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 O 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 -0.193145 -0.209660 -0.436261 -0.232917 -0.070927 0.182730 -0.219125 -0.470601 -0.504092 -0.495872 -0.390834 0.323037 0.151915 -0.761001 -0.575035 0.325393 -0.396035 -0.539170 -0.425472 0.284778 0.236594 0.202625 0.209837 0.233856 0.217589 0.228280 0.227170 0.207443 0.220866 0.222900 0.238003 0.216254 0.251588 0.217850 0.225553 0.228968 0.234597 0.257683 0.220653 0.353985 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 O C C C C C C C C C C C C C C C C C -0.193145 -0.209660 -0.082276 0.003677 0.131698 0.182730 -0.009288 -0.019156 -0.048641 -0.067562 0.070069 0.323037 0.151915 -0.075309 -0.120514 0.325393 -0.161439 -0.281487 -0.204819 0.284778 0.00000 1.90505116e+00 1.04558182e-01 1.71510019e-01 2.45505721e+02 -2.87189687e+00 1.69003909e+02 3.32154749e+00 -1.54655414e+00 1.33008859e+02 -10.4686 -8.5099 0.0004 0.0007 0.0008 3.9431 44.4488 67.9940 73.4323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3499 67.9826 73.3765 128.9244 146.8914 164.2476 194.2358 199.6714 214.8632 220.0183 238.3664 259.2563 278.6131 290.2040 331.9348 342.6619 366.6427 390.3630 406.0122 417.3848 446.5878 463.9861 498.7634 528.3689 558.9296 568.2410 589.6917 604.2627 636.0688 666.5824 680.9981 695.2950 715.9758 719.9665 784.5858 805.1731 816.0411 837.3213 857.0087 882.7480 887.6362 904.6105 927.7978 930.6655 948.1750 966.2209 975.4902 1006.8769 1018.6107 1020.0074 1032.6802 1051.6587 1058.0581 1071.0947 1109.6970 1124.4348 1126.3930 1142.5012 1147.5187 1159.3388 1174.5318 1180.9061 1194.0550 1203.7828 1217.4089 1227.7736 1239.6695 1257.3654 1268.6388 1280.0177 1287.1324 1304.3364 1317.4882 1326.1569 1329.1446 1335.3272 1340.3054 1345.1401 1362.4333 1373.0595 1391.2321 1393.5706 1447.0797 1457.9035 1465.5962 1469.3957 1472.7745 1476.2186 1484.4214 1487.7249 1494.7064 1590.0897 1631.6219 1696.8284 2934.1235 2950.3917 2959.3851 2973.4247 2975.4809 2985.4859 2988.9652 2994.8714 3013.9598 3025.1702 3042.9314 3046.2909 3051.5982 3081.1831 3089.4130 3097.2791 3106.8678 3130.3233 3145.2989 3583.7359 5.6027 4.0383 5.8583 5.8575 4.6435 3.0735 1.3210 2.5183 3.0533 2.6865 4.0988 2.5924 2.5519 3.7646 3.5070 1.1209 2.3910 4.4042 3.6677 3.1141 2.8603 3.9484 3.7551 4.5709 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