Gaussian 09 GINC-KIMIK2030 CBGUSER 000129885 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.12179999999984 0 1 AuxInfo=1/0/N:23,22,20,19,18,17,16,13,15,12,21,14,11,10,8,7,6,4,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s15;s7s13;s8s16;s2s18;s3s17;s3s9s12;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7031.inp" -scrdir="/scratch/" chk=000129885.chk nprocshared=4 mem=7GB #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 000129885 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 19 20 21 13 38 15 39 16 40 17 41 18 42 21 43 22 44 23 45 13 21 24 17 25 15 26 16 27 18 28 20 29 19 30 22 31 23 32 33 34 35 36 37 1.4287 1.4241 1.4331 1.434 1.4299 1.4319 1.4251 0.9725 1.427 0.9723 1.4224 0.9725 1.4252 0.9719 1.4272 0.9722 1.4234 0.9722 1.4162 0.9724 1.4158 0.9723 1.5294 1.528 1.0978 1.5298 1.0971 1.5305 1.0968 1.5312 1.0962 1.5311 1.0967 1.5338 1.0973 1.5347 1.0954 1.5245 1.0975 1.5261 1.0983 1.0906 1.0947 1.0944 1.0951 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 20 13 15 16 17 18 21 22 23 1 1 1 13 13 21 4 4 4 12 12 17 1 1 1 2 2 15 5 5 5 14 14 16 6 6 6 15 15 18 7 7 7 13 13 20 8 8 8 16 16 19 2 2 2 18 18 22 3 3 3 17 17 23 3 3 3 9 9 12 10 10 10 19 19 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 19 21 38 39 40 41 42 43 44 45 13 21 24 21 24 24 12 17 25 17 25 25 2 15 26 15 26 26 14 16 27 16 27 27 15 18 28 18 28 28 13 20 29 20 29 29 16 19 30 19 30 30 18 22 31 22 31 31 17 23 32 23 32 32 9 12 33 12 33 33 19 34 35 34 35 35 20 36 37 36 37 37 111.4419 114.3397 114.0894 107.3653 107.6578 107.5213 107.8351 107.9349 107.2496 107.1765 107.1877 109.9599 107.6523 110.9198 111.0389 106.5792 110.7211 108.7955 110.4043 106.8975 110.7968 110.0721 109.7922 112.2292 109.5798 110.7122 111.1915 105.8737 107.0835 107.9763 110.5098 107.238 110.6775 111.222 109.1584 109.8432 110.921 106.9109 111.8599 108.6524 108.4917 109.5728 108.876 107.7848 110.0827 109.209 111.2718 110.3756 110.3134 106.2064 109.6473 109.6885 110.5618 110.6852 107.2883 107.7749 112.337 110.1366 108.4605 111.1983 107.3255 108.3777 111.5081 110.6101 107.6653 112.4286 110.6503 106.4815 109.7453 106.5737 110.8506 108.6125 107.2334 109.0827 111.3642 111.1 109.3427 108.5465 107.7354 108.3522 110.8228 111.9005 109.3587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 19 19 19 14 14 14 21 21 21 20 20 20 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 21 21 21 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 1 1 1 2 2 2 26 26 26 5 5 5 14 14 14 27 27 27 6 6 6 15 15 15 28 28 28 7 7 7 13 13 13 29 29 29 8 8 8 16 16 16 30 30 30 2 2 2 18 18 18 31 31 31 3 3 3 17 17 17 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 14 14 14 14 14 14 19 19 19 20 20 20 21 21 21 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 21 24 2 15 26 1 15 26 18 22 31 17 23 32 9 12 33 12 17 25 14 16 27 15 18 28 13 20 29 16 19 30 3 12 33 19 34 35 20 36 37 4 17 25 4 17 25 4 17 25 3 9 33 3 9 33 3 9 33 7 20 29 7 20 29 7 20 29 5 16 27 5 16 27 5 16 27 6 18 28 6 18 28 6 18 28 8 19 30 8 19 30 8 19 30 3 23 32 3 23 32 3 23 32 2 22 31 2 22 31 2 22 31 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 149.1937 -89.7159 31.5593 86.649 -149.3061 -31.4127 64.6716 -58.4715 -174.4358 60.0495 -177.0638 -60.446 59.321 -178.476 -62.4614 64.3846 -58.718 -179.2603 177.6579 55.8709 -63.5077 -63.0694 175.7507 56.8732 62.8611 -61.3148 -179.4222 164.9633 -74.5915 46.2276 65.626 -55.7025 -175.5438 82.756 -153.6357 -33.5439 179.7671 -59.7731 58.538 -179.5437 -59.4802 58.7338 -54.6492 66.8987 -171.4728 -173.685 -52.1372 69.4913 65.6479 -172.8043 -51.1758 -66.2086 169.1473 51.6944 54.2038 -70.4403 172.1067 172.3921 47.748 -69.7049 -67.7946 172.4973 50.0559 171.6082 51.9002 -70.5412 49.8155 -69.8926 167.666 166.6926 -72.2318 49.2921 -68.6579 52.4176 173.9415 46.559 167.6346 -70.8416 -54.9797 68.649 -171.6082 -174.5428 -50.9141 68.8286 62.7248 -173.6465 -53.9037 53.4089 175.1323 -63.278 -69.6108 52.1126 173.7024 170.5522 -67.7244 53.8654 -174.7931 65.4608 -54.3194 -54.6628 -174.4089 65.8109 66.5531 -53.193 -172.9731 66.523 -53.3822 -174.3988 -55.2377 -175.1429 63.8406 -176.3017 63.7931 -57.2234 57.6688 -60.1983 177.6504 179.5286 61.6614 -60.4899 -58.4969 -176.364 61.4846 57.5156 -60.6068 177.041 179.5256 61.4031 -60.949 -58.969 -177.0915 60.5564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 84804 LenC2= 14611 LenP2D= 45681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.52D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00246 0.00294 0.00554 0.00657 0.00667 0.00794 0.01015 0.01193 0.01302 0.01338 0.01348 0.01391 0.01400 0.01484 0.01506 0.01727 0.02421 0.03035 0.03180 0.03559 0.03588 0.04324 0.04345 0.04578 0.04788 0.04846 0.04888 0.04982 0.05260 0.05378 0.05430 0.05513 0.05536 0.05682 0.05976 0.06046 0.06098 0.06159 0.06564 0.06625 0.06860 0.06930 0.07070 0.07194 0.07214 0.07847 0.08293 0.08327 0.08510 0.09109 0.09522 0.10362 0.10802 0.10892 0.11098 0.11414 0.11912 0.13441 0.13540 0.14375 0.14867 0.15925 0.15972 0.15996 0.16013 0.16028 0.16194 0.16337 0.16583 0.16744 0.17200 0.17473 0.17632 0.18139 0.19527 0.19628 0.19860 0.21203 0.21898 0.22614 0.24465 0.27162 0.27385 0.27730 0.28632 0.28679 0.29014 0.29418 0.29476 0.29971 0.30577 0.32080 0.33864 0.33923 0.33959 0.33997 0.34006 0.34043 0.34121 0.34147 0.34219 0.34257 0.34265 0.34346 0.34584 0.34970 0.36570 0.38593 0.39323 0.39650 0.41359 0.41529 0.41636 0.41813 0.42002 0.42261 0.42979 0.43492 0.44239 0.45745 0.51978 0.52764 0.52881 0.52898 0.52902 0.52924 0.52972 0.53128 RFO step: Lambda=-9.18330702D-08. 1 2 3 0.00145298 0.00000119 0.00000000 0.00000062 0.00000004 0.00000004 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 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 2.79150 2.73562 2.75502 2.81955 2.81143 2.76329 2.75894 1.87579 2.79955 1.86648 2.75198 1.87859 2.79284 1.86892 2.77835 1.89208 2.75505 1.87146 2.78798 1.86815 2.77324 1.86927 2.89065 2.92001 2.08984 2.90661 2.09837 2.92544 2.09434 2.92420 2.08826 2.93435 2.08427 2.93130 2.09610 2.91606 2.08711 2.87357 2.09759 2.88198 2.09409 2.08484 2.09112 2.09607 2.09601 2.10467 2.00074 1.96698 1.99195 1.85479 1.93117 1.85951 1.92209 1.86306 1.89537 1.91305 1.91653 1.88923 1.90388 1.92308 1.91125 1.92681 1.90933 1.89923 1.95058 1.93012 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1.93825 1.94999 1.81405 1.94859 1.90438 1.85339 1.92982 1.93489 1.91542 1.92516 1.95059 1.94306 1.84657 1.92741 1.88136 1.91186 1.81695 1.95444 1.93687 1.90767 1.91233 1.93191 1.93372 1.97252 1.82941 1.90969 1.90374 1.91245 1.92528 1.85477 1.90150 1.99441 1.88681 1.89940 1.91715 1.84677 1.91566 1.98719 1.89317 1.90307 1.95443 1.93958 1.82210 1.84483 1.94963 1.95618 1.86001 1.95400 1.92878 1.91002 1.90921 1.90118 1.87688 1.95517 1.91532 1.89603 1.91940 1.90084 2.40322 -1.80157 0.29482 1.24203 -2.90372 -0.78197 1.08138 -1.00067 -3.10433 1.04435 -3.06807 -1.02418 0.98896 3.14108 -1.09111 1.07452 -0.98426 -3.09641 3.00155 0.87366 -1.21659 -1.31970 2.87707 0.78856 1.30911 -0.85534 -2.93099 2.89996 -1.32434 0.84421 0.90791 -1.24248 2.95905 1.15436 -3.01437 -0.88241 -2.83421 -0.74641 1.37623 -2.77520 -0.69312 1.42051 -1.07677 1.06766 3.11175 3.13245 -1.00630 1.03779 1.02945 -3.10930 -1.06522 -1.09298 3.06615 0.93839 0.97176 -1.15229 3.00314 3.08530 0.96125 -1.16651 -1.05699 3.13536 1.01561 3.11211 1.02127 -1.09847 1.06434 -1.02649 3.13695 3.04044 -1.20755 0.92341 -1.09783 0.93736 3.06832 0.92532 2.96051 -1.19172 -1.03380 1.13941 -3.05578 -3.10017 -0.92695 1.16104 1.05775 -3.05222 -0.96423 0.95985 -3.13709 -1.04524 -1.21767 0.96858 3.06042 2.99603 -1.10090 0.99094 -2.98808 1.22779 -0.89427 -0.98406 -3.05138 1.10974 1.12379 -0.94352 -3.06559 1.15222 -0.93596 -3.05347 -1.01142 -3.09960 1.06607 -3.09791 1.09709 -1.02042 1.35176 -0.76432 -2.84592 -2.80408 1.36302 -0.71859 -0.69353 -2.80961 1.39197 1.47288 -0.64661 -2.72543 -2.70312 1.46058 -0.61825 -0.58655 -2.70604 1.49832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.005028 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.096368e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 19 20 21 13 38 15 39 16 40 17 41 18 42 21 43 22 44 23 45 13 21 24 17 25 15 26 16 27 18 28 20 29 19 30 22 31 23 32 33 34 35 36 37 1.4772 1.4476 1.4579 1.492 1.4877 1.4623 1.46 0.9926 1.4815 0.9877 1.4563 0.9941 1.4779 0.989 1.4702 1.0012 1.4579 0.9903 1.4753 0.9886 1.4675 0.9892 1.5297 1.5452 1.1059 1.5381 1.1104 1.5481 1.1083 1.5474 1.1051 1.5528 1.1029 1.5512 1.1092 1.5431 1.1045 1.5206 1.11 1.5251 1.1081 1.1033 1.1066 1.1092 1.1092 1.1137 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 20 13 15 16 17 18 21 22 23 1 1 1 13 13 21 4 4 4 12 12 17 1 1 1 2 2 15 5 5 5 14 14 16 6 6 6 15 15 18 7 7 7 13 13 20 8 8 8 16 16 19 2 2 2 18 18 22 3 3 3 17 17 23 3 3 3 9 9 12 10 10 10 19 19 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 19 21 38 39 40 41 42 43 44 45 13 21 24 21 24 24 12 17 25 17 25 25 2 15 26 15 26 26 14 16 27 16 27 27 15 18 28 18 28 28 13 20 29 20 29 29 16 19 30 19 30 30 18 22 31 22 31 31 17 23 32 23 32 32 9 12 33 12 33 33 19 34 35 34 35 35 20 36 37 36 37 37 114.6339 112.6995 114.1305 106.2718 110.6478 106.5421 110.1276 106.7454 108.5966 109.6096 109.8089 108.2449 109.0844 110.1844 109.5068 110.3981 109.3966 108.8176 111.7603 110.5877 110.1935 107.8789 107.5279 112.3958 106.2177 111.0628 111.7165 103.9346 111.6468 109.104 106.187 110.5708 110.8672 109.7528 110.303 111.7562 111.3319 105.7999 110.4401 107.7978 109.5319 104.0949 111.9895 110.9705 109.3037 109.5707 110.6895 110.805 113.0125 104.8167 109.4105 109.0709 109.5814 110.3013 106.2715 108.9478 114.2785 108.1095 108.8249 109.8423 105.8123 109.7656 113.8432 108.4697 109.0506 111.9803 111.1354 104.3979 105.703 111.7023 112.0769 106.5699 111.9553 110.5095 109.4357 109.3936 108.9287 107.542 112.0291 109.7442 108.6358 109.9606 108.9053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 19 19 19 14 14 14 21 21 21 20 20 20 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 21 21 21 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 1 1 1 2 2 2 26 26 26 5 5 5 14 14 14 27 27 27 6 6 6 15 15 15 28 28 28 7 7 7 13 13 13 29 29 29 8 8 8 16 16 16 30 30 30 2 2 2 18 18 18 31 31 31 3 3 3 17 17 17 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 14 14 14 14 14 14 19 19 19 20 20 20 21 21 21 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 13 21 24 2 15 26 1 15 26 18 22 31 17 23 32 9 12 33 12 17 25 14 16 27 15 18 28 13 20 29 16 19 30 3 12 33 19 34 35 20 36 37 4 17 25 4 17 25 4 17 25 3 9 33 3 9 33 3 9 33 7 20 29 7 20 29 7 20 29 5 16 27 5 16 27 5 16 27 6 18 28 6 18 28 6 18 28 8 19 30 8 19 30 8 19 30 3 23 32 3 23 32 3 23 32 2 22 31 2 22 31 2 22 31 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 137.573 -103.3428 16.7632 71.2067 -166.3379 -44.7576 61.9402 -57.3526 -177.8783 59.87 -175.7503 -58.6465 56.6716 179.9595 -62.5084 61.5726 -56.3934 -177.4086 171.9756 50.0587 -69.6993 -75.7169 164.7408 45.0806 75.0252 -48.9973 -167.9129 166.2661 -75.7664 48.4846 52.0255 -71.1796 169.5456 66.1296 -172.7132 -50.5657 -162.3388 -42.718 78.898 -159.0826 -39.7793 81.3239 -61.6823 61.1815 178.2995 179.5009 -57.6353 59.4826 58.9947 -178.1415 -61.0235 -62.6317 175.6648 53.7579 55.6641 -66.0394 172.0537 176.7782 55.0747 -66.8323 -60.5724 179.6256 58.1708 178.3054 58.5034 -62.9513 60.9697 -58.8323 179.713 174.2161 -69.1835 52.9197 -62.8993 53.7011 175.8043 53.0099 169.6103 -68.2865 -59.2381 65.2838 -175.0878 -177.6218 -53.0999 66.5285 60.5967 -174.8813 -55.253 54.9963 -179.7436 -59.8895 -69.7681 55.492 175.3461 171.6559 -63.0841 56.7701 -171.2055 70.3572 -51.234 -56.3884 -174.8257 63.5831 64.387 -54.0504 -175.6415 66.0048 -53.6385 -174.9671 -57.969 -177.6122 61.0592 -177.5093 62.8475 -58.4811 77.4917 -43.7496 -163.018 -160.6271 78.1316 -41.1369 -39.6941 -160.9354 79.7961 84.3245 -37.1244 -156.2199 -154.9542 83.5969 -35.4986 -33.6859 -155.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,22,20,19,18,17,16,13,15,12,21,14,11,10,8,7,6,4,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s15;s7s13;s8s16;s2s18;s3s17;s3s9s12;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371895 0.000000 2.873890 3.847228 0.000000 2.767503 5.018462 4.149295 0.000000 3.630504 2.915868 6.240423 5.453493 0.000000 4.324782 4.156036 6.641780 6.149504 2.800753 0.000000 4.312016 6.489881 3.672393 2.915767 7.764779 7.856648 0.000000 4.589918 2.931825 6.308845 7.145111 2.828829 2.804812 8.707199 0.000000 3.632495 4.254671 2.373082 4.317734 6.515567 7.799968 4.521520 7.158285 0.000000 4.385073 2.735506 3.926109 6.949707 5.479329 6.130084 7.477562 4.193213 4.560769 0.000000 5.405943 6.363749 2.732748 6.118914 8.787663 8.654204 4.230651 8.429825 4.412708 5.633229 0.000000 1.428742 3.084615 2.434783 2.403011 4.637858 5.725581 3.761643 5.750092 2.414610 4.680090 5.033994 0.000000 2.423294 4.534375 2.874437 1.425067 5.733946 6.498923 2.414960 7.008877 3.015798 6.013409 4.897685 1.529438 0.000000 1.424098 1.433070 3.886263 3.806103 2.393055 3.765573 5.708589 3.557675 4.238124 4.054769 6.513783 2.357315 3.633860 0.000000 2.414788 2.445752 5.115919 4.363035 1.427000 2.417912 6.466988 3.038961 5.728317 5.048706 7.572267 3.632323 4.606346 1.530469 0.000000 3.028819 2.864720 5.260438 5.203084 2.431479 1.422352 6.794243 2.429609 6.413811 4.892877 7.380671 4.432570 5.326872 2.518326 1.531217 0.000000 2.982737 5.084091 2.446092 2.427155 6.545927 6.730232 1.425172 7.346735 3.563950 6.103420 3.756906 2.518091 1.529763 4.388370 5.248725 5.562850 0.000000 3.581806 2.442648 5.176971 6.170857 3.031403 2.433666 7.459995 1.427222 6.363129 3.765521 7.187314 4.841041 5.973212 2.912493 2.536700 1.531125 6.118147 0.000000 2.922206 1.433984 3.932211 5.685520 3.551225 3.769525 6.729558 2.431713 5.011636 2.389076 6.051706 3.890885 5.166464 2.409133 2.904484 2.505987 5.319842 1.534742 0.000000 3.494548 5.043771 1.429925 3.767430 7.100118 7.339904 2.407916 7.444725 2.914866 5.349387 2.389166 2.887028 2.510795 4.767061 5.864793 6.043463 1.533803 6.225482 5.150965 0.000000 2.387478 3.144767 1.431872 3.757049 5.482066 6.473246 4.172107 5.955570 1.423393 3.745095 4.060343 1.527985 2.520290 3.111104 4.549963 5.072836 2.906164 5.039976 3.741203 2.401321 0.000000 4.260841 2.383200 4.547703 7.005349 4.655454 4.966819 7.805202 2.887608 5.467713 1.416177 6.351559 4.961339 6.304273 3.709254 4.303754 3.876978 6.395947 2.541230 1.524472 5.908640 4.404421 0.000000 4.571455 5.983176 2.381894 4.945236 8.079961 7.852240 2.961251 8.038514 4.268679 5.877893 1.415832 4.277421 3.872700 5.841576 6.773570 6.634896 2.529417 6.720375 5.746197 1.526108 3.705900 6.378965 0.000000 2.089634 3.243560 3.382302 2.656103 4.444858 6.033520 4.518736 5.938738 2.597348 5.069372 5.992345 1.097805 2.121920 2.444154 3.718912 4.818517 3.439494 5.254261 4.356392 3.848224 2.174150 5.363660 5.301733 0.000000 3.366310 5.244936 3.337837 2.035507 6.515865 7.522254 2.595781 7.885947 2.787724 6.552124 5.140141 2.166689 1.097094 4.427420 5.507207 6.338470 2.163415 6.919760 6.002073 2.830749 2.844396 7.017599 4.251499 2.394648 0.000000 2.082273 2.028912 4.388642 3.807268 2.498546 4.524266 6.014140 4.217525 4.135595 4.581914 7.105481 2.437464 3.712280 1.096799 2.128742 3.437115 4.780919 3.845660 3.311350 5.204895 3.314621 4.410248 6.450894 2.016485 4.297947 0.000000 2.614907 3.394779 5.461581 3.822034 2.040854 2.688364 6.144627 4.036011 6.046050 6.006950 7.856167 3.741325 4.390228 2.181414 1.096194 2.155916 5.085520 3.474652 3.876138 5.966444 4.926948 5.332399 6.896117 3.796941 5.295619 2.549569 0.000000 2.772130 3.294517 4.765307 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5.040516 8.074889 6.599806 8.206348 4.846242 3.204338 2.858747 6.303227 2.870787 4.492173 8.710720 6.458871 5.159519 5.059386 7.276751 8.467353 7.747940 3.417317 0.000000 4.787038 7.140469 4.191470 3.637669 8.038404 7.646499 0.988989 9.059992 5.277269 8.156476 4.052646 4.515833 3.253841 6.177966 6.614773 6.821667 2.041626 7.749650 7.284711 2.833675 4.895062 8.478128 2.969896 5.397496 3.542916 6.520422 6.100318 5.915184 2.359488 8.058358 6.422655 3.133664 5.873096 9.238725 9.002008 3.613565 2.243444 3.105695 8.202755 8.535421 0.000000 4.406369 2.752709 6.520901 6.843109 1.894852 3.047825 8.566958 1.001248 7.188085 4.725422 9.300440 5.529027 6.785139 3.189778 2.624350 2.578919 7.244512 2.003089 2.763485 7.589317 5.981956 3.398414 8.295825 5.497534 7.639085 3.688206 3.626652 3.620393 6.637946 2.870384 3.746511 8.396573 5.336275 3.083230 3.737126 7.650096 8.914830 7.721081 2.725080 2.509786 8.984337 0.000000 4.438436 4.926965 2.660237 5.166013 7.619469 8.262800 5.212533 7.622795 0.990336 4.120766 4.430157 3.266237 3.821241 5.213494 6.605834 6.833249 4.242844 6.573215 5.147477 3.344829 2.006776 5.307771 4.488931 3.477813 3.405087 5.429971 7.008395 6.392902 4.962133 6.966988 4.505542 2.957852 2.338646 5.914189 6.048380 4.883153 5.378442 5.714085 7.925762 8.744871 5.883532 7.616629 0.000000 5.302655 3.678459 4.955643 7.629457 6.369723 7.018364 8.498059 4.994083 4.822916 0.988581 7.346538 5.227003 6.653834 5.020648 6.009287 5.779070 7.086295 4.564224 3.255632 6.419032 4.312494 2.032947 7.164334 5.194102 6.885356 5.492859 6.974588 5.909108 7.132720 4.769201 3.447723 6.734717 3.232821 2.334161 2.528865 6.804900 8.207284 8.499950 6.970632 7.056311 9.035403 5.271886 4.523120 0.000000 6.332508 7.764544 3.718990 7.017141 9.636610 8.644429 4.977419 9.302227 5.422785 7.022856 0.989175 6.032995 5.774282 7.623722 8.231772 7.700534 4.561969 7.852545 7.161246 3.259976 5.092535 7.719461 2.028797 7.021924 5.842655 8.361493 8.296228 6.702063 4.821178 7.641559 6.053525 3.434795 5.564144 8.763792 7.830047 2.318506 2.533509 7.030322 10.196176 9.480590 4.688276 9.666675 5.225276 7.717174 0.000000 0.3621438 0.1630524 0.1454520 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= 266 266 266 266 266 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 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 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= 16653 NPrTT= 84804 LenC2= 14565 LenP2D= 45406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.83D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.86958560290 -1295.91080735591 -0.041221753011 -1296.28393599212 -0.373128636217 -1296.29288900232 -0.008953010195 -1296.29778637984 -0.004897377523 -1296.29800565521 -0.000219275370 -1296.29802369453 -0.000018039315 -1296.29791842127 0.000105273261 -1296.29791889937 -0.000000478100 -1296.29791917041 -0.000000271049 -1296.29791928263 -0.000000112210 -1296.29791928991 -0.000000007281 -1296.29791929070 -0.000000000791 -1296.29791929072 -0.000000000021 -1296.29791929072 0.000000000000 -1296.29791929 15 1.292495400245e+03 -7.758144212559e+03 2.813794450977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21688268e-01 -5.26215328e-01 1.07891715e-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 8 8 8 8 8 8 8 8 8 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 -0.007907541 0.010426806 0.014748003 -0.005936745 0.000626515 -0.031409348 -0.019743270 -0.018148189 0.008082506 -0.023212167 0.016905875 -0.001900150 -0.031061466 -0.011577203 -0.002358269 -0.000765192 0.013212796 0.023535966 0.020900126 0.025350546 -0.011256149 -0.027021552 -0.010492185 0.007868733 0.017795283 0.016079758 -0.013215479 0.034362532 -0.002547713 -0.013414252 0.006961955 -0.026298606 -0.018282082 0.025145297 0.002803837 -0.008507805 0.006530217 -0.006759609 0.007697357 -0.008135340 0.009440316 0.004985322 0.023335576 0.003216884 0.014185762 0.004647728 -0.000220209 -0.001906879 -0.010510748 -0.015655029 -0.005471314 0.014120211 -0.004108180 0.000871262 0.002842246 -0.018251833 0.019779655 0.012991064 -0.001061738 0.010392699 -0.009664108 -0.005206008 -0.005046212 -0.013320567 0.009079392 0.000973694 -0.010814904 0.007822111 0.000349428 -0.003627888 -0.000606218 -0.006914795 0.007516031 -0.011807409 -0.006309146 0.003131165 -0.002091020 -0.010112648 0.010083812 0.003656187 0.004452576 0.004013441 0.002948218 0.001576196 -0.012714190 -0.003970194 0.002229476 -0.000815378 -0.001795665 0.004668989 0.006264992 -0.000783412 0.006751214 0.006837447 0.004460924 -0.005372989 -0.011624298 -0.002856927 0.009881441 -0.013973718 0.006246392 0.001733420 -0.006387768 0.001980948 0.013504802 -0.010819468 0.010148761 0.006619532 0.007893323 0.014516534 0.001487068 0.011530816 0.010517354 0.006145998 -0.002581313 0.008394246 -0.013697639 -0.015489849 -0.002367409 -0.009304560 0.007737165 0.000967810 0.013341300 -0.000595363 0.009265801 -0.019462763 0.004342622 -0.013696729 -0.006331405 0.002439467 -0.015020430 -0.006158474 0.005300321 -0.012746099 0.010569959 0.034362532 0.011796411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.34275818157 -1296.34280756440 -0.000049382828 -1296.34280649705 0.000001067356 -1296.34280836494 -0.000001867897 -1296.34280837968 -0.000000014739 -1296.34280839158 -0.000000011900 -1296.34280839212 -0.000000000541 -1296.34280839218 -0.000000000058 -1296.34280839 8 1.290707557014e+03 -7.693062683720e+03 2.782560828879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V -18.792802 -18.782356 -18.780990 -18.776521 -18.772444 -18.771172 -18.765723 -18.765634 -18.755315 -18.754806 -18.750848 -10.008298 -9.995380 -9.970489 -9.962269 -9.960794 -9.958370 -9.956742 -9.955572 -9.954445 -9.954289 -9.954105 -9.948902 -0.988904 -0.972485 -0.958255 -0.950715 -0.935959 -0.933531 -0.930470 -0.924525 -0.917730 -0.911675 -0.908789 -0.734482 -0.720006 -0.717953 -0.697769 -0.641969 -0.629581 -0.594679 -0.585689 -0.559902 -0.554682 -0.537095 -0.508715 -0.499237 -0.491744 -0.484758 -0.474055 -0.469365 -0.464343 -0.463294 -0.452703 -0.445041 -0.438245 -0.421553 -0.414255 -0.396360 -0.389831 -0.388056 -0.386915 -0.386075 -0.377746 -0.375768 -0.365829 -0.362197 -0.347228 -0.343674 -0.331404 -0.322215 -0.318034 -0.305853 -0.296690 -0.290618 -0.290048 -0.279984 -0.275166 -0.271209 -0.265981 -0.252031 -0.248907 -0.243996 -0.241520 -0.234195 -0.226671 -0.224354 -0.218866 -0.217625 -0.214978 -0.210286 0.004205 0.009404 0.023779 0.031736 0.037236 0.046730 0.051786 0.057439 0.066393 0.080267 0.087997 0.095267 0.101873 0.109269 0.110948 0.115254 0.118639 0.124147 0.125864 0.127701 0.131228 0.133697 0.141065 0.141931 0.142153 0.150830 0.159505 0.168769 0.171253 0.177288 0.185617 0.186642 0.191548 0.193890 0.205189 0.207278 0.212262 0.216780 0.225006 0.226163 0.234469 0.241931 0.249880 0.252608 0.256640 0.263368 0.304414 0.308483 0.315070 0.319437 0.328514 0.335870 0.345916 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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 1.13235 0.85937 0.93789 0.93033 0.95629 1.32281 1.14433 0.16471 0.47773 0.36486 1.13243 0.85927 0.94797 0.91796 1.29580 0.99643 1.11256 0.44493 0.19123 0.33995 1.13243 0.85928 0.94892 0.90762 1.11366 1.21496 1.07569 0.31151 0.40900 0.26795 1.13234 0.85945 0.94401 0.92112 1.16479 0.96165 1.31528 0.39470 0.24680 0.51329 1.13230 0.85956 0.93508 0.92598 1.07953 1.17341 1.19744 0.37994 0.39815 0.41688 1.13234 0.85943 0.94559 0.91506 0.99746 1.29204 1.15025 0.21603 0.50589 0.41947 1.13234 0.85947 0.94207 0.92592 1.13471 1.22150 1.08179 0.38421 0.47290 0.30582 1.13234 0.85947 0.94245 0.91897 1.04401 1.21632 1.18108 0.35237 0.42730 0.38133 1.13234 0.85945 0.94296 0.91555 1.18971 1.07284 1.18179 0.41466 0.30703 0.43213 1.13235 0.85952 0.94265 0.91723 1.08508 1.14743 1.20445 0.41033 0.36409 0.40358 1.13237 0.85948 0.94674 0.91496 1.23385 1.08024 1.11921 0.46025 0.32028 0.37606 1.17441 0.81391 0.74576 0.56606 0.79876 0.89372 0.86874 -0.03935 0.01320 0.11366 1.17438 0.81396 0.73751 0.58334 0.92332 0.73808 0.90729 0.12954 0.01943 0.11265 1.17457 0.81386 0.76357 0.53566 0.75553 0.79085 0.93583 0.04838 0.07658 0.17563 1.17445 0.81397 0.74240 0.59636 0.73170 0.94339 0.86832 0.01877 0.21871 0.04144 1.17440 0.81401 0.73832 0.55774 0.87960 0.85668 0.82466 0.16112 0.02569 0.09352 1.17443 0.81401 0.74192 0.56076 0.79563 0.82674 0.92823 0.04505 0.10700 0.20762 1.17443 0.81400 0.73629 0.59292 0.73711 0.91056 0.90422 0.03234 0.15998 0.16041 1.17442 0.81394 0.74378 0.55701 0.94916 0.82478 0.78642 0.14490 -0.02019 0.01640 1.17443 0.81396 0.74675 0.52891 0.82102 0.82406 0.91030 0.07706 0.03151 0.04298 1.17457 0.81387 0.75914 0.60083 0.85194 0.94223 0.68627 0.15157 0.17784 0.08361 1.17439 0.81417 0.74465 0.63114 0.79294 0.87277 0.92429 0.07530 0.14169 0.21096 1.17439 0.81417 0.74310 0.64083 0.87763 0.79579 0.91660 0.15952 0.09562 0.16025 0.51220 0.24410 0.50926 0.23264 0.51657 0.25417 0.51213 0.23438 0.51397 0.22912 0.51082 0.23941 0.51500 0.23794 0.50930 0.23585 0.50750 0.23492 0.51128 0.16095 0.51071 0.26487 0.51361 0.28027 0.51058 0.27162 0.51556 0.32129 0.47968 0.16368 0.48264 0.14986 0.47770 0.16636 0.48718 0.16772 0.46530 0.16317 0.48213 0.15183 0.48890 0.16029 0.48943 0.16232 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 O O O O O O O O O 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 -0.290671 -0.238535 -0.241016 -0.453428 -0.498281 -0.433568 -0.460730 -0.455635 -0.448453 -0.466692 -0.443438 0.051137 -0.139500 -0.070460 -0.149510 -0.125744 -0.201399 -0.222272 0.009386 0.029025 -0.241863 -0.382292 -0.377893 0.243701 0.258105 0.229267 0.253497 0.256914 0.249767 0.247068 0.254853 0.257579 0.327771 0.224422 0.206122 0.217804 0.163153 0.356636 0.367497 0.355940 0.345095 0.371538 0.366038 0.350812 0.348250 0.00000 3.40655484e-01 -1.88791641e-01 1.75111249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8659 -0.4799 0.4451 1.0854 -144.3143 -120.9168 -128.6658 0.2194 23.9184 0.8749 -13.0153 10.3822 2.6331 0.2194 23.9184 0.8749 7.7050 -29.1093 11.8478 -30.1829 34.8944 5.0974 52.1904 -35.2678 -30.8423 19.9022 -6689.7038 -1839.0022 -1350.6722 -137.0034 219.3947 -10.7671 61.5219 191.5825 -111.0699 -1210.9316 -1092.2618 -453.2362 -29.5320 125.9785 -42.0650 0 -1296.3428084 7.202E-9 2.815E-5 -9.6765525,7.7188975,1.9576549,0.1631164,17.7827548,0.6504474 C01 [X(C12H22O11)] 0.3406555 -0.1887916 0.1751112 @ 0.000141929 -0.000009472 -0.000031865 0.000033305 0.000028821 0.000053286 -0.000028995 -0.000019694 -0.000018164 -0.000000013 0.000011553 0.000005915 0.000017010 0.000022810 0.000031623 0.000027153 -0.000009492 -0.000007777 -0.000004669 -0.000050627 0.000011410 -0.000017970 0.000027853 0.000014537 -0.000022813 0.000005711 0.000013056 -0.000002371 0.000019071 -0.000009426 0.000048925 -0.000032375 -0.000005805 -0.000090633 0.000024392 0.000078172 0.000023371 -0.000024464 -0.000002779 -0.000113089 -0.000077045 -0.000062285 -0.000042150 0.000020281 -0.000021446 0.000001107 0.000012994 0.000052483 0.000013307 0.000032903 -0.000003668 0.000021248 -0.000030591 -0.000029787 -0.000010997 0.000026514 -0.000057186 0.000027213 0.000049183 0.000009567 0.000021253 -0.000023755 -0.000021645 -0.000003367 0.000017638 -0.000011271 -0.000045705 0.000049616 0.000018744 0.000014815 -0.000007067 -0.000004227 0.000000933 -0.000002897 0.000001247 0.000016642 0.000008779 0.000012845 0.000006288 -0.000001480 -0.000001895 -0.000005890 0.000014543 -0.000003673 0.000003975 -0.000013811 0.000000793 -0.000006678 -0.000004302 -0.000009203 -0.000003997 0.000005223 0.000015945 -0.000004417 -0.000019535 0.000007361 -0.000012774 -0.000000398 -0.000002077 0.000001033 0.000004093 -0.000002272 -0.000002855 -0.000000711 0.000007241 0.000014880 -0.000016492 -0.000004200 0.000003918 -0.000022579 -0.000004917 0.000009489 -0.000002155 0.000000087 0.000005779 -0.000004029 -0.000017172 -0.000014850 -0.000002167 -0.000003265 -0.000010649 0.000008743 -0.000006316 0.000020235 -0.000000002 0.000001416 0.000001124 0.000009665 0.000004058 -0.000009964 -0.000007362 0.000003258 -0.000020087 -0.000017883 -0.000000723 320.12179999999984 AuxInfo=1/0/N:23,22,20,19,18,17,16,13,15,12,21,14,11,10,8,7,6,4,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s15;s7s13;s8s16;s2s18;s3s17;s3s9s12;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000129885 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:23,22,20,19,18,17,16,13,15,12,21,14,11,10,8,7,6,4,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s15;s7s13;s8s16;s2s18;s3s17;s3s9s12;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21803.inp" -scrdir="/scratch/" chk=000129885-Freq.chk nprocshared=4 mem=3GB #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 000129885 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000355 0.000103 0.088921 0.025801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2323.4515034260 274 640 274 91 91 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 0 320.12179999999984 AuxInfo=1/0/N:23,22,20,19,18,17,16,13,15,12,21,14,11,10,8,7,6,4,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s15;s7s13;s8s16;s2s18;s3s17;s3s9s12;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414393 0.000000 2.930661 4.225119 0.000000 2.846986 4.908213 4.251000 0.000000 3.701866 2.946815 6.393408 5.582260 0.000000 4.296294 4.275027 6.265664 6.474393 2.852379 0.000000 4.233916 6.558268 3.799543 2.816624 7.592982 7.539530 0.000000 4.637418 3.032399 6.389800 7.274445 2.704233 2.893938 8.715333 0.000000 3.700790 4.464045 2.420662 4.199428 6.977966 7.752109 4.520166 7.292643 0.000000 4.402050 2.956454 4.125085 6.832711 5.693023 6.190075 7.650477 4.436207 4.299864 0.000000 5.699190 7.223179 3.039909 6.189239 9.164336 8.437517 4.201071 9.026488 4.557621 6.641138 0.000000 1.477199 3.051549 2.480991 2.431478 4.899390 5.763843 3.757047 5.786195 2.394279 4.436029 5.242582 0.000000 2.436571 4.503657 2.897221 1.459966 5.882721 6.524860 2.378480 7.059131 2.900074 5.858667 4.909887 1.529666 0.000000 1.447630 1.457895 4.121340 3.730662 2.468288 3.846282 5.601256 3.630730 4.527628 4.216681 7.027863 2.461795 3.635284 0.000000 2.396654 2.488409 5.087206 4.478210 1.481458 2.487130 6.211741 3.074636 5.938881 5.182384 7.755944 3.757682 4.644204 1.548074 0.000000 2.976949 2.927323 4.970705 5.447784 2.422266 1.456284 6.590530 2.488882 6.327578 4.907128 7.395222 4.408326 5.322093 2.549044 1.547420 0.000000 2.909575 5.175619 2.487208 2.482392 6.449945 6.409543 1.477908 7.344048 3.539142 6.213000 3.781452 2.515948 1.538110 4.335380 5.040391 5.330667 0.000000 3.568456 2.490995 5.051387 6.339815 2.945094 2.485379 7.457104 1.470240 6.247675 3.790276 7.590100 4.757936 5.962705 2.942384 2.546355 1.552790 6.063309 0.000000 2.938748 1.492044 4.022673 5.747034 3.536389 3.826592 6.862499 2.513297 4.886271 2.401775 6.787419 3.750464 5.132049 2.455707 2.936144 2.526855 5.402541 1.543115 0.000000 3.514987 5.356229 1.487747 3.830267 7.161369 6.938005 2.511405 7.528135 2.961062 5.600891 2.414267 2.942620 2.519795 4.909757 5.759449 5.765847 1.551179 6.162834 5.304160 0.000000 2.462191 3.370457 1.462273 3.793372 5.808284 6.332173 4.246709 6.023125 1.457910 3.557548 4.335359 1.545201 2.511186 3.381907 4.675747 4.915760 2.931389 4.883180 3.617628 2.475961 0.000000 4.270222 2.410377 4.763318 6.969735 4.640227 5.053969 8.025045 3.008841 5.289153 1.475336 7.395900 4.757579 6.221483 3.742912 4.341710 3.915204 6.551728 2.573548 1.520629 6.193916 4.271203 0.000000 4.559511 6.350933 2.403282 5.053684 7.981617 7.213401 3.153207 8.084985 4.321673 6.332848 1.467538 4.320380 3.904877 5.942725 6.532012 6.222451 2.577711 6.637629 5.988583 1.525079 3.755795 6.853926 0.000000 2.128958 2.963654 3.426600 2.683580 4.829207 6.217939 4.552218 5.898441 2.589228 4.535947 6.200429 1.105894 2.177637 2.501129 3.957302 4.863232 3.483188 5.097667 4.018232 3.937638 2.178455 4.864415 5.371849 0.000000 3.389992 5.177685 3.213341 2.122415 6.809362 7.586924 2.585845 7.918550 2.501950 6.188389 4.897477 2.148446 1.110410 4.489111 5.642072 6.336488 2.151174 6.843149 5.851540 2.711011 2.714878 6.766845 4.165949 2.493893 0.000000 2.115919 2.032716 4.764545 3.523804 2.692152 4.678057 5.831228 4.329269 4.659146 4.806329 7.680688 2.638213 3.693264 1.108279 2.211470 3.517453 4.713737 3.904877 3.362072 5.429262 3.788134 4.442180 6.620038 2.237962 4.418781 0.000000 2.584592 3.432541 5.340249 4.007625 2.136894 2.762459 5.747260 4.082986 6.251850 6.113458 7.800465 3.912776 4.444542 2.184950 1.105061 2.191427 4.765593 3.508787 3.918958 5.734120 5.039117 5.376687 6.470770 4.186161 5.499259 2.603979 0.000000 2.665202 3.325292 4.237848 5.058697 3.373855 2.052299 5.775612 3.430505 5.902627 4.963006 6.428742 4.059260 4.790006 2.814105 2.157396 1.102949 4.530919 2.184683 2.784815 4.908484 4.459051 4.219104 5.219775 4.739928 5.816704 3.856273 2.465779 0.000000 2.567280 4.907250 2.787943 2.728194 5.807380 5.458556 2.141946 6.701545 4.279207 6.195287 4.207703 2.780480 2.176949 3.955221 4.349549 4.505060 1.109210 5.406808 5.003275 2.202789 3.340186 6.295314 2.806128 3.796542 3.076140 4.492331 3.996044 3.641832 0.000000 4.312950 3.443837 5.284996 7.100052 3.947081 2.734823 7.875431 2.052297 6.755462 4.023818 7.516652 5.467090 6.605525 3.932842 3.497368 2.179833 6.485338 1.104452 2.177932 6.410015 5.371518 2.851615 6.648471 5.934983 7.475513 4.948444 4.340028 2.488028 5.787742 0.000000 2.583715 2.129277 3.028799 5.352992 4.235700 4.091908 6.059706 3.443042 4.279891 2.470827 5.694083 3.291795 4.545109 2.697088 3.282539 2.746386 4.586327 2.162895 1.109996 4.324396 2.918383 2.152601 4.913642 3.829209 5.250697 3.686731 4.065845 2.542610 4.217618 2.479493 0.000000 4.262980 5.980078 2.134580 4.119432 7.960511 7.964862 2.684969 8.379200 2.658678 6.019594 2.457788 3.347786 2.768730 5.601792 6.610943 6.741174 2.173309 7.060395 6.056676 1.108147 2.763442 6.805020 2.158033 4.156701 2.492040 5.970604 6.593883 5.941968 3.101545 7.348616 5.119625 0.000000 2.697037 2.751572 2.039043 4.627130 5.485556 6.041063 5.279275 5.299587 2.128901 2.456405 4.933400 2.210492 3.485426 3.220211 4.506563 4.599120 3.894806 4.240255 2.821057 3.373773 1.103252 3.233996 4.440129 2.590317 3.762787 3.733838 5.096174 4.296976 4.102363 4.699966 2.237203 3.737824 0.000000 4.761610 2.510539 5.639921 7.350835 4.462179 5.361129 8.719280 2.881697 5.843787 2.149863 8.391374 5.233937 6.746742 3.932270 4.505225 4.313571 7.266863 2.971694 2.157928 7.039667 4.938683 1.106576 7.816596 5.121973 7.272472 4.423358 5.590221 4.838972 7.022416 3.434423 3.051920 7.604388 3.919277 0.000000 5.028094 3.366704 5.286275 7.812114 5.197469 5.097296 8.648187 3.073118 6.118334 2.133920 7.643267 5.632844 7.031153 4.581305 4.920398 4.166476 7.171636 2.687783 2.159342 6.715788 5.052129 1.109192 7.158593 5.861255 7.616043 5.383747 5.943678 4.434576 6.827968 2.532179 2.618877 7.390100 4.034747 1.803090 0.000000 4.342192 5.965660 2.444453 5.377845 7.469849 6.408356 3.841813 7.345468 4.736950 5.930461 2.145914 4.435203 4.302190 5.626827 6.036403 5.500716 3.011279 5.877779 5.392389 2.153411 3.869818 6.280764 1.109158 5.522472 4.775587 6.446519 6.044749 4.463548 2.849277 5.766359 4.306704 3.036852 4.332343 7.286910 6.459251 0.000000 5.055113 7.079268 3.350621 5.079346 8.413408 7.552948 2.738919 8.750093 5.103770 7.350310 2.120942 4.874050 4.151023 6.478327 6.936031 6.689169 2.665170 7.309671 6.796984 2.173927 4.589295 7.784272 1.113741 5.922779 4.427486 7.102840 6.700869 5.649658 2.831997 7.341906 5.755860 2.677773 5.368281 8.720725 8.097294 1.808632 0.000000 3.680311 5.857369 4.725801 0.992624 6.401503 7.081777 2.336243 8.126947 4.778853 7.689074 6.208339 3.273569 1.982150 4.654620 5.264348 6.154449 2.555215 7.142396 6.611551 3.999394 4.482383 7.859633 5.075237 3.611598 2.414946 4.488772 4.665506 5.667006 2.868274 7.841401 6.136249 4.207509 5.405434 8.291208 8.660842 5.512918 4.893625 0.000000 4.022536 3.453867 6.863108 5.431979 0.987701 3.665953 7.697836 3.622297 7.209528 6.331381 9.657163 5.073661 5.941379 2.790294 2.049930 3.290218 6.667531 3.899266 4.315156 7.522093 6.160252 5.385689 8.447959 4.851023 6.823998 2.623662 2.343897 4.137622 6.092492 4.922451 4.981468 8.251431 5.940444 5.119866 6.039921 8.035447 8.818059 6.234096 0.000000 4.849835 4.367871 6.940910 7.077004 2.587849 0.994107 8.367862 2.409201 8.249476 6.316231 9.260028 6.285532 7.170457 4.123114 2.759590 1.983278 7.203384 2.549669 3.989185 7.717878 6.859945 5.040516 8.074889 6.599806 8.206348 4.846241 3.204338 2.858746 6.303227 2.870787 4.492172 8.710721 6.458871 5.159519 5.059386 7.276751 8.467352 7.747939 3.417317 0.000000 4.787037 7.140469 4.191469 3.637668 8.038404 7.646498 0.988988 9.059992 5.277269 8.156476 4.052646 4.515832 3.253841 6.177966 6.614772 6.821666 2.041626 7.749649 7.284710 2.833675 4.895062 8.478127 2.969896 5.397496 3.542916 6.520422 6.100317 5.915184 2.359487 8.058358 6.422654 3.133664 5.873096 9.238725 9.002007 3.613565 2.243444 3.105695 8.202755 8.535420 0.000000 4.406370 2.752709 6.520901 6.843109 1.894852 3.047825 8.566958 1.001248 7.188084 4.725422 9.300440 5.529027 6.785139 3.189777 2.624350 2.578920 7.244511 2.003089 2.763485 7.589316 5.981956 3.398414 8.295825 5.497534 7.639085 3.688205 3.626652 3.620393 6.637946 2.870384 3.746511 8.396573 5.336276 3.083230 3.737126 7.650097 8.914830 7.721080 2.725080 2.509786 8.984336 0.000000 4.438436 4.926964 2.660236 5.166012 7.619469 8.262799 5.212533 7.622795 0.990336 4.120766 4.430157 3.266236 3.821241 5.213494 6.605833 6.833248 4.242844 6.573215 5.147477 3.344828 2.006775 5.307771 4.488931 3.477813 3.405086 5.429971 7.008395 6.392901 4.962132 6.966988 4.505542 2.957852 2.338645 5.914189 6.048380 4.883152 5.378441 5.714085 7.925762 8.744871 5.883531 7.616628 0.000000 5.302655 3.678459 4.955643 7.629456 6.369723 7.018364 8.498059 4.994083 4.822915 0.988581 7.346538 5.227004 6.653834 5.020648 6.009286 5.779070 7.086295 4.564224 3.255631 6.419032 4.312494 2.032947 7.164334 5.194102 6.885356 5.492859 6.974588 5.909108 7.132721 4.769201 3.447723 6.734717 3.232821 2.334160 2.528865 6.804900 8.207284 8.499949 6.970632 7.056311 9.035403 5.271886 4.523120 0.000000 6.332508 7.764544 3.718991 7.017140 9.636610 8.644429 4.977419 9.302228 5.422785 7.022857 0.989176 6.032996 5.774282 7.623722 8.231773 7.700534 4.561970 7.852546 7.161247 3.259976 5.092536 7.719461 2.028797 7.021924 5.842655 8.361493 8.296229 6.702064 4.821178 7.641559 6.053525 3.434796 5.564145 8.763793 7.830048 2.318506 2.533509 7.030322 10.196176 9.480590 4.688276 9.666676 5.225276 7.717175 0.000000 C12H22O11 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 0 320.12179999999984 AuxInfo=1/0/N:23,22,20,19,18,17,16,13,15,12,21,14,11,10,8,7,6,4,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s5s14;s6s15;s7s13;s8s16;s2s18;s3s17;s3s9s12;s10s19;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621438 0.1630524 0.1454520 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= 16653 NPrTT= 84804 LenC2= 14565 LenP2D= 45406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.83D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.94504673013 -1295.96306903385 -0.018022303718 -1296.32524985034 -0.362180816493 -1296.33677856524 -0.011528714893 -1296.34214723595 -0.005368670716 -1296.34278177019 -0.000634534238 -1296.34280411101 -0.000022340822 -1296.34280850339 -0.000004392375 -1296.34272498376 0.000083519622 -1296.34272696194 -0.000001978180 -1296.34272674525 0.000000216699 -1296.34272710357 -0.000000358329 -1296.34272710999 -0.000000006411 -1296.34272711046 -0.000000000476 -1296.34272711048 -0.000000000013 -1296.34272711058 -0.000000000100 -1296.34272711 16 1.290707758551e+03 -7.693062919529e+03 2.782560930442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.47D+02 1.35D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.37D+01 4.00D-01. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.84D-02 2.71D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.37D-05 3.79D-04. 92 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.16D-09 4.33D-06. 5 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.93D-13 4.45D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 6.72D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 640 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.407 0.162 166.277 -3.409 1.140 148.010 265.696 2.133 256.132 -4.439 1.523 250.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7922.800S Wed Jul 5 02:21:30 2017 -18.79281 -18.78234 -18.78098 -18.77653 -18.77245 -18.77118 -18.76572 -18.76563 -18.75532 -18.75481 -18.75086 -10.00829 -9.99538 -9.97047 -9.96226 -9.96079 -9.95837 -9.95675 -9.95558 -9.95444 -9.95429 -9.95410 -9.94890 -0.98890 -0.97248 -0.95826 -0.95071 -0.93596 -0.93353 -0.93047 -0.92453 -0.91773 -0.91168 -0.90879 -0.73448 -0.72000 -0.71795 -0.69776 -0.64197 -0.62958 -0.59468 -0.58569 -0.55990 -0.55468 -0.53710 -0.50872 -0.49924 -0.49174 -0.48476 -0.47405 -0.46936 -0.46434 -0.46329 -0.45270 -0.44504 -0.43824 -0.42155 -0.41425 -0.39636 -0.38983 -0.38806 -0.38691 -0.38607 -0.37774 -0.37577 -0.36583 -0.36220 -0.34723 -0.34367 -0.33141 -0.32222 -0.31803 -0.30585 -0.29669 -0.29062 -0.29005 -0.27999 -0.27517 -0.27121 -0.26598 -0.25203 -0.24891 -0.24400 -0.24152 -0.23419 -0.22667 -0.22435 -0.21887 -0.21763 -0.21498 -0.21029 0.00421 0.00941 0.02378 0.03174 0.03724 0.04673 0.05178 0.05745 0.06640 0.08026 0.08800 0.09527 0.10186 0.10926 0.11095 0.11525 0.11864 0.12415 0.12586 0.12770 0.13123 0.13370 0.14107 0.14194 0.14215 0.15083 0.15952 0.16877 0.17125 0.17729 0.18562 0.18664 0.19155 0.19389 0.20519 0.20728 0.21227 0.21679 0.22501 0.22616 0.23447 0.24193 0.24988 0.25260 0.25663 0.26336 0.30439 0.30848 0.31508 0.31942 0.32849 0.33587 0.34590 0.34862 0.35118 0.35875 0.37065 0.37559 0.38035 0.38224 0.39282 0.40057 0.40382 0.41017 0.41951 0.42592 0.42710 0.44374 0.45418 0.45993 0.47521 0.48495 0.49025 0.50574 0.51349 0.52833 0.54070 0.55110 0.56176 0.58818 0.59870 0.60263 0.63325 0.63895 0.64927 0.65360 0.65506 0.67284 0.67813 0.69718 0.70413 0.75094 0.75736 0.76344 0.77642 0.78355 0.79176 0.79621 0.80943 0.81646 0.82999 0.83430 0.85198 0.85782 0.86273 0.88108 0.88412 0.89140 0.90047 0.90788 0.91366 0.91958 0.93201 0.94410 0.95048 0.96054 0.97130 0.97963 0.99505 1.00485 1.01744 1.02502 1.03674 1.03982 1.05620 1.07580 1.09090 1.10887 1.11611 1.12836 1.13220 1.13663 1.14896 1.15688 1.18050 1.18957 1.19609 1.20652 1.21532 1.25013 1.27881 1.29168 1.29955 1.33594 1.35587 1.40741 1.41992 1.44377 1.52321 1.61571 1.66921 1.69387 1.69549 1.73662 1.75236 1.77147 1.79942 1.81047 1.85786 1.91019 22.39879 22.42412 22.51542 22.52682 22.55707 22.57586 22.60241 22.61407 22.62335 22.64768 22.66170 22.66892 41.46662 41.47275 41.48539 41.49813 41.51877 41.52346 41.54111 41.54649 41.55804 41.58603 41.60199 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 O O O O O O O O O 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 -0.290727 -0.238679 -0.241005 -0.453399 -0.498355 -0.433586 -0.460773 -0.455562 -0.448458 -0.466682 -0.443433 0.051354 -0.139739 -0.070241 -0.149360 -0.125636 -0.201152 -0.222762 0.009769 0.028879 -0.241841 -0.382435 -0.377986 0.243655 0.258096 0.229208 0.253446 0.256877 0.249734 0.247163 0.254790 0.257574 0.327783 0.224447 0.206145 0.217853 0.163182 0.356627 0.367515 0.355948 0.345098 0.371554 0.366050 0.350813 0.348248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O O O C C C C C C C C C C C C -0.290727 -0.238679 -0.241005 -0.096771 -0.130839 -0.077639 -0.115675 -0.084008 -0.082408 -0.115869 -0.095185 0.295009 0.118357 0.158967 0.104086 0.131241 0.048583 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101.0841 121.9971 140.6260 144.5249 149.7193 170.2334 180.5665 193.0461 209.5182 214.5836 218.8263 236.8137 247.1119 260.3953 267.0451 270.9448 291.6373 298.6877 316.3139 335.0887 346.1380 361.9568 386.4528 401.3384 412.4301 431.8194 435.4004 452.0115 458.1808 473.6024 515.2441 525.6143 567.3337 571.3589 581.9088 671.8236 687.1629 734.4605 760.0411 769.3408 776.0209 787.2913 841.9572 852.0261 881.3864 901.2633 922.7052 948.7493 950.2031 968.3666 975.9678 980.3943 999.1796 1002.2686 1006.9707 1022.2851 1028.2194 1036.3333 1042.8929 1049.3435 1061.7984 1080.6898 1083.6519 1095.8546 1112.3806 1113.9451 1170.9549 1176.6391 1194.0214 1206.6410 1210.6847 1221.9591 1226.7394 1233.3313 1238.8942 1248.2029 1252.1014 1258.6638 1277.4372 1286.0963 1293.3952 1304.7439 1307.5621 1326.6372 1328.7003 1332.0455 1338.5606 1343.8222 1354.0207 1357.9537 1378.5152 1380.3897 1385.3310 1389.1238 1405.9398 1413.8515 1415.2587 1420.1305 1453.4526 1457.9250 2921.1671 2972.6832 2984.5757 2988.0645 3000.3329 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