Gaussian 09 GINC-KIMIK2111 CBGUSER 000005071 EM64L-G09RevD.01 14-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 158.13509999999997 0 1 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27262.inp" -scrdir="/scratch/" chk=000005071.chk nprocshared=8 mem=21GB #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 000005071 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 12 33 34 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 31 32 1.4604 1.0196 1.0187 1.5471 1.5472 1.5471 1.531 1.5387 1.5377 1.5377 1.0959 1.5387 1.5378 1.5377 1.0957 1.5388 1.5376 1.5377 1.0958 1.0951 1.0969 1.0975 1.0948 1.0961 1.0977 1.097 1.0969 1.0969 1.097 1.097 1.0969 1.5241 1.0972 1.0925 1.0933 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 33 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 1 1 1 2 2 13 12 12 12 30 30 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 34 34 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 2 13 29 13 29 29 30 31 32 31 32 32 109.6637 110.1409 105.4557 108.632 108.6321 110.3035 108.6183 110.3006 110.3031 109.222 109.2187 109.7592 109.2422 109.6939 109.6882 109.2139 109.2161 109.7435 109.2402 109.7291 109.6812 109.2148 109.2054 109.7386 109.2434 109.7355 109.6862 110.4437 111.8783 111.493 107.2465 108.6698 106.9257 110.4521 110.3778 111.9949 109.739 107.1678 106.9932 110.457 111.911 110.3138 107.5521 109.6286 106.8671 110.0558 109.9355 110.0171 109.9295 110.0122 106.8389 110.0636 109.9839 109.9485 110.0028 109.9417 106.8483 110.0625 109.9503 109.9739 109.9549 109.9768 106.8709 109.2336 110.4954 108.1505 110.8552 110.0131 108.0458 113.1707 113.8885 109.1892 109.0735 105.2297 105.6647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 1 1 1 2 2 2 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 13 29 2 13 29 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 1 13 29 1 13 29 1 13 29 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 30 31 32 30 31 32 30 31 32 -171.2881 -49.0833 68.9878 73.0865 -164.7087 -46.6375 58.9917 -60.392 179.9188 -58.9926 -178.3764 61.9344 179.998 60.6143 -59.0749 -58.9956 179.4673 60.3708 58.9975 -62.5396 178.3639 179.9963 58.4592 -60.6373 58.9866 -60.8133 -179.6543 -59.0064 -178.8063 62.3526 179.9963 60.1964 -58.6447 61.8148 -60.1735 -179.6166 -178.18 59.8317 -59.6114 -58.1922 179.8196 60.3765 -59.7073 62.442 177.6982 59.7099 -178.1407 -62.8845 179.9968 -57.8539 57.4023 59.8416 -178.9328 -61.5399 -59.561 61.6645 179.0575 -179.8224 -58.5969 58.7961 -59.8437 61.5096 178.9021 59.5611 -179.0857 -61.6932 179.826 -58.8208 58.5717 59.704 -178.3817 -62.5432 -59.7044 62.2099 178.0484 -179.9715 -58.0572 57.7813 -59.8354 178.9355 61.5491 59.5581 -61.671 -179.0574 179.8313 58.6022 -58.7842 59.8362 -178.8926 -61.4775 -59.5559 61.7153 179.1304 -179.8585 -58.5873 58.8278 -59.6901 62.7027 178.5455 59.7164 -177.8908 -62.048 179.98 -57.6272 58.2156 59.8273 -61.5146 -178.9143 -59.5556 179.1024 61.7028 -179.8408 58.8172 -58.5824 -59.8356 178.896 61.4764 59.5532 -61.7152 -179.1348 179.8686 58.6002 -58.8194 176.4324 -58.2356 59.5923 -62.3198 63.0122 -179.1599 58.2972 -176.3708 -58.5429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 7077 LenP2D= 24844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.24D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00365 0.00491 0.00933 0.00944 0.00953 0.01079 0.01088 0.01124 0.02221 0.02779 0.02787 0.03885 0.04132 0.04140 0.04191 0.04357 0.04519 0.04613 0.04640 0.04659 0.04696 0.04744 0.04855 0.04896 0.05025 0.05187 0.05258 0.05441 0.05606 0.05730 0.06118 0.06139 0.06379 0.06543 0.07192 0.07227 0.07722 0.07740 0.07767 0.07834 0.07854 0.07976 0.08002 0.08029 0.08738 0.08757 0.09087 0.09426 0.09660 0.09814 0.14801 0.14890 0.15666 0.15929 0.16015 0.16071 0.16147 0.19290 0.20421 0.24845 0.24952 0.25188 0.25452 0.25561 0.26257 0.26284 0.26697 0.28324 0.28572 0.28828 0.29409 0.30173 0.31983 0.33498 0.33753 0.33953 0.33983 0.34017 0.34019 0.34021 0.34025 0.34027 0.34031 0.34092 0.34148 0.34158 0.34174 0.34202 0.34265 0.34394 0.34774 0.34960 0.36984 0.44480 0.46445 RFO step: Lambda=-1.36535956D-07. 1 2 3 0.00075912 0.00000147 0.00000000 0.00000147 0.00000016 0.00000016 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 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 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 2.80553 1.93699 1.93540 2.93806 2.94680 2.95124 2.96728 2.93726 2.93586 2.93305 2.09496 2.93655 2.93494 2.93215 2.09496 2.93348 2.93386 2.93230 2.09508 2.09469 2.09185 2.09909 2.09434 2.09364 2.10028 2.09579 2.09592 2.09510 2.09577 2.09547 2.09591 2.91869 2.11961 2.08376 2.08712 2.09255 1.98044 1.99786 1.94698 1.89829 1.88935 1.96064 1.88040 1.92480 1.90833 1.90916 1.91853 1.90689 1.90587 1.91186 1.91149 1.90906 1.91172 1.90609 1.90926 1.91364 1.91403 1.90190 1.91319 1.90738 1.91324 1.91448 1.91357 1.92858 1.92145 1.90271 1.90073 1.93751 1.87211 1.93435 1.91445 1.92465 1.91798 1.90404 1.86716 1.94013 1.91165 1.91231 1.89897 1.91861 1.88115 1.91165 1.92225 1.91987 1.91880 1.92078 1.87019 1.90886 1.92055 1.92178 1.92023 1.92034 1.87190 1.90648 1.92170 1.92122 1.92184 1.92148 1.87099 1.93739 1.87437 1.94721 1.99257 1.84151 1.87091 1.95304 1.93001 1.92516 1.89579 1.87513 1.88244 -2.79343 -0.60414 1.44120 1.22755 -2.86635 -0.82100 1.02268 -1.07755 -3.12669 -1.01586 -3.11608 1.11796 -3.12473 1.05823 -0.99091 -1.01828 -3.13922 1.09195 1.02597 -1.09497 3.13620 3.10759 0.98666 -1.06536 1.02880 -1.07024 -3.13030 -1.02124 -3.12029 1.10284 -3.11333 1.07081 -0.98925 1.16092 -0.96054 -3.01023 -3.00157 1.16015 -0.88954 -0.93700 -3.05846 1.17503 -1.04877 1.06381 3.12114 1.04371 -3.12689 -1.06955 -3.14149 -1.02890 1.02843 1.04923 -3.12161 -1.06405 -1.05101 1.06133 3.11890 3.13889 -1.03195 1.02562 -1.04577 1.06547 3.12525 1.04871 -3.12322 -1.06344 -3.14097 -1.02972 1.03006 1.03519 -3.12913 -1.08718 -1.05722 1.06164 3.10359 3.12954 -1.03479 1.00716 -1.04131 3.12744 1.07141 1.05261 -1.06182 -3.11785 -3.13102 1.03774 -1.01829 1.04368 -3.12704 -1.06802 -1.04861 1.06385 3.12288 3.13525 -1.03548 1.02355 -1.04988 1.05666 3.11291 1.04392 -3.13273 -1.07648 3.14148 -1.03517 1.02108 1.04135 -1.07009 -3.12880 -1.05242 3.11933 1.06062 3.12878 1.01734 -1.04137 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0.00010 -0.00004 0.00008 0.00013 -0.00001 0.00010 0.00021 0.00006 0.00018 -0.00025 -0.00060 -0.00019 -0.00023 -0.00059 -0.00018 -0.00020 -0.00055 -0.00014 -0.00004 -0.00003 -0.00021 -0.00009 -0.00009 -0.00026 -0.00004 -0.00003 -0.00021 -0.00001 0.00016 0.00008 -0.00005 0.00011 0.00004 -0.00010 0.00007 -0.00001 -0.00087 -0.00135 -0.00110 -0.00093 -0.00141 -0.00116 -0.00055 -0.00103 -0.00078 2.80611 1.93699 1.93535 2.93801 2.94696 2.95133 2.96712 2.93705 2.93582 2.93299 2.09496 2.93644 2.93493 2.93211 2.09496 2.93337 2.93383 2.93228 2.09508 2.09473 2.09184 2.09906 2.09434 2.09357 2.10022 2.09576 2.09585 2.09502 2.09573 2.09543 2.09585 2.91855 2.11946 2.08373 2.08711 2.09235 1.97969 1.99714 1.94692 1.89823 1.88921 1.96077 1.88055 1.92490 1.90814 1.90919 1.91871 1.90692 1.90576 1.91179 1.91141 1.90906 1.91173 1.90614 1.90921 1.91357 1.91409 1.90183 1.91327 1.90743 1.91325 1.91445 1.91353 1.92857 1.92134 1.90241 1.90069 1.93783 1.87223 1.93431 1.91450 1.92454 1.91801 1.90407 1.86722 1.94014 1.91127 1.91219 1.89915 1.91874 1.88134 1.91167 1.92217 1.91994 1.91871 1.92075 1.87031 1.90880 1.92061 1.92166 1.92017 1.92037 1.87206 1.90652 1.92159 1.92129 1.92177 1.92144 1.87111 1.93741 1.87428 1.94677 1.99256 1.84158 1.87138 1.95288 1.92989 1.92522 1.89557 1.87537 1.88267 -2.79007 -0.60086 1.44475 1.23237 -2.86160 -0.81599 1.02277 -1.07734 -3.12639 -1.01584 -3.11594 1.11819 -3.12447 1.05861 -0.99045 -1.01834 -3.13932 1.09182 1.02580 -1.09518 3.13596 3.10734 0.98637 -1.06568 1.02903 -1.07000 -3.12999 -1.02096 -3.11999 1.10321 -3.11314 1.07102 -0.98898 1.16136 -0.95998 -3.01028 -3.00105 1.16081 -0.88950 -0.93635 -3.05768 1.17520 -1.04883 1.06359 3.12124 1.04365 -3.12710 -1.06946 -3.14151 -1.02908 1.02856 1.04921 -3.12179 -1.06410 -1.05122 1.06097 3.11867 3.13889 -1.03211 1.02558 -1.04566 1.06550 3.12544 1.04890 -3.12311 -1.06318 -3.14096 -1.02980 1.03014 1.03518 -3.12909 -1.08705 -1.05718 1.06173 3.10378 3.12947 -1.03481 1.00723 -1.04126 3.12764 1.07155 1.05264 -1.06164 -3.11774 -3.13098 1.03793 -1.01817 1.04379 -3.12708 -1.06794 -1.04848 1.06384 3.12298 3.13546 -1.03541 1.02373 -1.05013 1.05606 3.11272 1.04369 -3.13331 -1.07666 3.14128 -1.03572 1.02094 1.04131 -1.07012 -3.12901 -1.05251 3.11924 1.06035 3.12874 1.01730 -1.04158 -1.03639 3.13459 1.07524 1.05043 -1.06178 -3.12113 -3.13027 1.04072 -1.01863 -3.07484 -0.95935 1.12167 -0.91904 1.19645 -3.00571 1.11408 -3.05363 -0.97260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.007614 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.230589e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 12 33 34 6 7 8 12 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 31 32 1.4846 1.025 1.0242 1.5548 1.5594 1.5617 1.5702 1.5543 1.5536 1.5521 1.1086 1.554 1.5531 1.5516 1.1086 1.5523 1.5525 1.5517 1.1087 1.1085 1.107 1.1108 1.1083 1.1079 1.1114 1.109 1.1091 1.1087 1.109 1.1089 1.1091 1.5445 1.1216 1.1027 1.1045 1.1073 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001 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 12 12 33 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 3 3 17 2 2 2 4 4 19 2 2 2 5 5 21 3 3 3 4 4 23 3 3 3 5 5 25 4 4 4 5 5 27 1 1 1 2 2 13 12 12 12 30 30 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 33 34 34 7 8 12 8 12 12 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 23 24 23 24 24 5 25 26 25 26 26 5 27 28 27 28 28 2 13 29 13 29 29 30 31 32 31 32 32 113.4709 114.4688 111.5537 108.7639 108.252 112.3362 107.739 110.2831 109.3391 109.387 109.9236 109.2567 109.1982 109.5413 109.5206 109.3811 109.5334 109.2107 109.3924 109.6438 109.6657 108.9711 109.6178 109.2848 109.6204 109.6916 109.6394 110.4993 110.0907 109.0171 108.9037 111.011 107.2641 110.8302 109.6899 110.2744 109.8924 109.0935 106.9806 111.1613 109.5297 109.5673 108.803 109.9285 107.7818 109.5295 110.1371 110.0005 109.9392 110.0523 107.1542 109.3696 110.0392 110.1099 110.0211 110.0272 107.2518 109.2333 110.1056 110.0778 110.1136 110.0927 107.1996 111.0045 107.3937 111.5671 114.1659 105.5109 107.1952 111.9008 110.5813 110.3037 108.6209 107.4371 107.8558 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 34 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 1 1 1 2 2 2 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 13 29 2 13 29 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 1 13 29 1 13 29 1 13 29 2 17 18 2 17 18 2 17 18 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 2 19 20 2 19 20 2 19 20 3 23 24 3 23 24 3 23 24 5 27 28 5 27 28 5 27 28 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 30 31 32 30 31 32 30 31 -160.0519 -34.6148 82.5748 70.3332 -164.2297 -47.0401 58.5951 -61.7388 -179.1461 -58.2043 -178.5383 64.0544 -179.034 60.6321 -56.7752 -58.3432 -179.864 62.5639 58.7838 -62.737 179.6909 178.0521 56.5313 -61.0408 58.9461 -61.3205 -179.353 -58.513 -178.7796 63.1879 -178.3807 61.3527 -56.6798 66.5158 -55.0349 -172.4736 -171.9775 66.4718 -50.9669 -53.6862 -175.2368 67.3244 -60.0903 60.9519 178.8284 59.8004 -179.1575 -61.2809 -179.9939 -58.9517 58.9248 60.1165 -178.8553 -60.9653 -60.2186 60.8096 178.6996 179.8452 -59.1265 58.7635 -59.9184 61.0472 179.0639 60.0869 -178.9474 -60.9308 -179.9642 -58.9985 59.0182 59.3122 -179.286 -62.291 -60.5741 60.8276 177.8227 179.3094 -59.2889 57.7062 -59.6628 179.1893 61.3875 60.31 -60.8379 -178.6396 -179.394 59.4581 -58.3436 59.7987 -179.1664 -61.193 -60.0806 60.9542 178.9277 179.6368 -59.3283 58.6451 -60.1535 60.5422 178.3563 59.8123 -179.492 -61.6778 179.9935 -59.3108 58.5034 59.6651 -61.3115 -179.267 -60.2991 178.7243 60.7688 179.2659 58.2892 -59.6662 -59.3804 179.5897 61.6022 60.188 -60.842 -178.8294 -179.3452 59.6248 -58.3626 -176.1255 -54.8897 64.3298 -52.6035 68.6323 -172.1482 63.8633 -174.9009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439213 0.000000 4.339544 2.534619 0.000000 4.973711 2.534773 2.520147 0.000000 4.314225 2.534848 2.520098 2.520191 0.000000 2.934919 1.547139 1.538711 2.949960 2.949934 0.000000 3.808311 1.547169 2.949741 1.538711 2.949883 2.513340 0.000000 2.897322 1.547091 2.949712 2.949679 1.538789 2.513278 2.513085 0.000000 5.217484 2.961505 1.537726 1.537757 2.946863 2.508033 2.507931 3.548405 0.000000 4.596355 2.961428 1.537654 2.946804 1.537623 2.507921 3.548400 2.507900 2.507484 0.000000 5.196402 2.961545 2.946788 1.537741 1.537670 3.548578 2.507952 2.507791 2.507549 2.507431 0.000000 1.460380 1.531005 3.888912 3.888987 3.889081 2.526152 2.526132 2.526106 4.361812 4.361750 4.361804 0.000000 2.452413 2.515630 4.393085 4.390687 5.050418 2.982056 2.978431 3.883468 4.657234 5.280694 5.278724 1.524129 0.000000 4.969851 3.486553 1.095874 3.472485 3.472353 2.169953 3.941568 3.941504 2.168252 2.168116 3.937429 4.688505 5.009450 0.000000 5.898429 3.486398 3.472612 1.095709 3.472240 3.941704 2.169629 3.941065 2.168606 3.937463 2.167981 4.688190 5.005527 4.308412 0.000000 4.931605 3.486445 3.472638 3.472343 1.095762 3.941673 3.941309 2.169676 3.937635 2.168609 2.168021 4.688226 5.974995 4.308328 4.307678 0.000000 3.345462 2.203561 2.136856 3.330943 3.944392 1.095133 2.776712 3.487193 2.722559 3.442741 4.283551 2.800899 2.650795 2.449470 4.142601 4.978916 0.000000 2.604976 2.200070 2.156694 3.953725 3.349447 1.096875 3.486175 2.784357 3.456114 2.748349 4.298674 2.783678 3.353998 2.469370 4.986791 4.162303 1.761216 0.000000 4.101018 2.186480 3.954134 2.170890 3.349128 3.478223 1.097479 2.772900 3.465375 4.298699 2.758892 2.762022 3.330703 4.987426 2.489890 4.161254 3.786301 4.345636 0.000000 4.156661 2.204773 3.331245 2.135565 3.944235 2.778134 1.094782 3.487585 2.721971 4.283599 3.441787 2.802641 2.648741 4.143039 2.447295 4.978423 2.592228 3.794803 1.762187 0.000000 2.577693 2.204686 3.337175 3.947641 2.141662 2.781004 3.488310 1.096133 4.288784 2.729677 3.446067 2.798465 4.215611 4.149123 4.981372 2.452903 3.802839 2.602661 3.789035 4.363469 0.000000 3.249551 2.185767 3.953083 3.345944 2.169715 3.477893 2.770449 1.097705 4.296520 3.464680 2.755793 2.762589 4.179708 4.986627 4.157696 2.489347 4.347531 3.790988 2.577499 3.787720 1.762017 0.000000 6.214005 3.963912 2.172156 2.172107 3.338535 3.466839 3.466720 4.292777 1.096977 2.756639 2.756646 5.415310 5.754072 2.494478 2.494903 4.148791 3.715422 4.297734 4.310171 3.714502 4.998684 5.013539 0.000000 5.460826 3.350741 2.173152 2.173116 3.948681 2.757066 2.756939 4.294155 1.096917 3.466714 3.466752 4.520708 4.445370 2.496952 2.497282 4.981587 2.514499 3.743455 3.752408 2.514012 5.018090 5.018784 1.761740 0.000000 4.396507 3.349967 2.172636 3.948308 2.172849 2.756171 4.293618 2.756443 3.466437 1.096879 3.466528 4.519886 5.514560 2.496434 4.981174 2.497331 3.735620 2.540905 5.020421 5.013211 2.521286 3.752392 3.755572 4.312673 0.000000 5.693271 3.964055 2.172265 3.339013 2.172151 3.466855 4.293163 3.466809 2.757059 1.096985 2.756998 5.415406 6.278070 2.494368 4.149168 2.494967 4.280429 3.742080 5.016256 4.992963 3.722327 4.309280 2.551103 3.756005 1.761824 0.000000 6.196279 3.964228 3.339270 2.172339 2.172335 4.293508 3.466868 3.466804 2.757312 2.757297 1.096950 5.415500 6.276437 4.149310 2.494369 2.494557 4.993430 5.012232 3.755502 4.279267 4.284707 3.752683 2.551338 3.756196 3.756306 2.551824 0.000000 5.424754 3.349509 3.948071 2.172624 2.172598 4.293347 2.755803 2.755617 3.466476 3.466364 1.096931 4.519253 5.510662 4.981017 2.496246 2.496272 5.012365 5.024129 2.551563 3.734140 3.736540 2.548010 3.755760 4.312647 4.312400 3.756080 1.762095 0.000000 2.082041 2.167407 4.694213 4.185531 4.189814 3.482828 2.761272 2.767528 4.979365 4.982791 4.509305 1.097213 2.136100 5.594532 4.855090 4.861283 3.805586 3.794376 2.542524 3.137936 3.141963 2.550004 5.995252 5.197223 5.202213 5.998333 5.604150 4.396161 0.000000 3.420539 2.822365 4.602735 4.083229 5.254888 3.412596 2.673017 4.249049 4.497622 5.577923 5.159830 2.196981 1.092456 5.270898 4.479451 6.226213 2.975292 4.047941 2.916464 2.054459 4.810085 4.438417 5.567696 4.161141 6.002406 6.486498 6.124260 5.319879 2.501532 0.000000 2.751758 2.838623 4.103945 4.615439 5.273771 2.695050 3.422074 4.266401 4.513364 5.181409 5.593271 2.206296 1.093266 4.500642 5.279949 6.245397 2.072420 2.953313 4.038918 2.982007 4.488482 4.793632 5.583667 4.173617 5.343310 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AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518110 0.000000 4.504055 2.554561 0.000000 5.074569 2.563166 2.537515 0.000000 4.384869 2.568863 2.533329 2.530138 0.000000 3.107096 1.554754 1.554333 2.975781 2.979560 0.000000 3.880764 1.559381 2.970349 1.553953 2.966681 2.531536 0.000000 2.921549 1.561729 2.956813 2.963001 1.552329 2.525314 2.520847 0.000000 5.377699 2.995962 1.553589 1.553102 2.966497 2.536289 2.535488 3.570372 0.000000 4.732922 3.002845 1.552101 2.971951 1.552530 2.543454 3.582059 2.527259 2.531507 0.000000 5.279316 3.011796 2.976420 1.551628 1.551709 3.594059 2.536669 2.536726 2.533769 2.536931 0.000000 1.484623 1.570219 3.965493 3.951006 3.944569 2.595850 2.568053 2.555143 4.447719 4.443040 4.430966 0.000000 2.441417 2.614717 4.541164 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3.372105 2.183978 3.979740 2.794366 1.108280 3.498415 2.780367 4.337882 3.496662 2.820677 2.825698 4.192259 2.495080 5.022955 2.587244 3.797901 1.783590 0.000000 2.560625 2.196197 3.332091 3.966442 2.178495 2.764488 3.491684 1.107906 4.306926 2.751201 3.494127 2.795504 4.215350 4.149073 5.014232 2.500594 3.787852 2.556246 3.789550 4.358709 0.000000 3.199154 2.199293 3.974309 3.365616 2.195699 3.497136 2.775447 1.111418 4.329689 3.499669 2.791407 2.758463 4.238956 5.019190 4.186192 2.514345 4.359122 3.785163 2.562780 3.791537 1.792985 0.000000 6.381619 4.009683 2.197719 2.194745 3.360093 3.506542 3.504257 4.322010 1.109045 2.779542 2.779818 5.510530 5.971116 2.525443 2.525693 4.186176 3.776539 4.370574 4.358753 3.787831 5.029302 5.055479 0.000000 5.638539 3.383392 2.196012 2.196250 3.978664 2.783836 2.787386 4.322021 1.109112 3.501305 3.503162 4.609689 4.660612 2.521046 2.520273 5.027596 2.552324 3.796771 3.799867 2.571913 5.035425 5.055486 1.784855 0.000000 4.532545 3.390929 2.194877 3.982554 2.195022 2.794006 4.332091 2.776643 3.501566 1.108679 3.504803 4.598723 5.620762 2.521262 5.030528 2.519475 3.798063 2.604930 5.055115 5.067201 2.536785 3.786847 3.791215 4.357251 0.000000 5.841045 4.015334 2.196053 3.366332 2.195366 3.511408 4.333224 3.498381 2.779746 1.109036 2.784541 5.507029 6.440838 2.522648 4.190548 2.528620 4.349556 3.821735 5.057217 5.058768 3.763927 4.356756 2.566239 3.790026 1.785619 0.000000 6.298374 4.022605 3.372007 2.195461 2.195635 4.344559 3.506135 3.505777 2.782865 2.786185 1.108877 5.497444 6.478640 4.192010 2.526298 2.528040 5.055093 5.080258 3.795222 4.348663 4.344689 3.803195 2.567743 3.792586 3.795477 2.573370 0.000000 5.471766 3.404082 3.987123 2.195279 2.195541 4.345119 2.787794 2.792139 3.503715 3.505954 1.109109 4.578044 5.692202 5.032861 2.521588 2.519702 5.064157 5.074590 2.573084 3.787188 3.796406 2.586530 3.791193 4.358710 4.358824 3.795207 1.785238 0.000000 2.164820 2.160016 4.711020 4.119695 4.201136 3.517783 2.669852 2.794835 4.958199 5.026916 4.478458 1.121649 2.160526 5.631554 4.765759 4.882767 3.804748 3.831510 2.403328 3.014213 3.207134 2.538305 5.981449 5.171136 5.280400 6.039994 5.585356 4.349826 0.000000 3.421153 2.841057 4.587355 4.211853 5.336204 3.343057 2.809391 4.308531 4.552403 5.610224 5.308236 2.207237 1.102677 5.220544 4.639307 6.320102 2.825172 3.910347 3.128466 2.148890 4.798278 4.538806 5.641603 4.192983 6.004780 6.536576 6.275874 5.511564 2.541889 0.000000 2.653160 2.945444 4.319943 4.924709 5.412044 2.836723 3.692157 4.312555 4.843874 5.339734 5.840224 2.191948 1.104455 4.709277 5.629609 6.350637 2.285891 2.917080 4.270975 3.304166 4.405413 4.821297 5.926367 4.556137 5.425098 6.343202 6.776146 6.247512 3.090558 1.792611 0.000000 2.727629 3.562522 5.622558 5.587921 6.085321 4.139422 4.092144 4.744305 5.954667 6.424483 6.394535 2.190571 1.107332 6.221708 6.161099 6.920930 3.812877 4.269914 4.212372 3.754318 4.901833 4.852194 7.063527 5.741179 6.552604 7.469270 7.443380 6.500991 2.465973 1.781535 1.787738 0.000000 1.025010 3.413842 5.374106 5.956788 5.408297 3.898143 4.662756 3.937404 6.230423 5.708608 6.260560 2.113511 2.513844 5.944987 6.825857 5.987444 4.101661 3.472351 4.842219 4.843267 3.553740 4.129063 7.265867 6.372042 5.463330 6.817429 7.292522 6.418189 2.651872 3.591318 2.661687 2.401395 0.000000 1.024169 2.864807 4.814733 5.297267 4.174895 3.617554 4.229521 2.698873 5.728336 4.710133 5.203025 2.124290 3.362315 5.537583 6.243912 4.548736 4.249314 3.207992 4.316335 4.787725 2.136912 2.795688 6.654779 6.157837 4.426411 5.789270 6.202735 5.290519 2.453452 4.262796 3.662403 3.597598 1.694370 0.000000 1.3909939 0.6669627 0.6300843 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 7059 LenP2D= 24711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.35D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -523.533996649638 -523.597598216145 -0.063601566507 -523.889959130997 -0.292360914852 -523.893343375617 -0.003384244620 -523.895924221956 -0.002580846339 -523.895950730910 -0.000026508954 -523.895953151914 -0.000002421004 -523.895495531303 0.000457620611 -523.895496212708 -0.000000681405 -523.895496211479 0.000000001229 -523.895496248877 -0.000000037398 -523.895496250048 -0.000000001171 -523.895496250206 -0.000000000158 -523.895496250219 -0.000000000014 -523.895496250 14 5.217610364585e+02 -3.058102415191e+03 1.091729541431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 2818572288 MDV= 2707777630 LenX= 2707777630 LenY= 2707747605 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72701401e-01 -1.73166267e-02 -4.90434730e-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 7 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 0.013808195 -0.010997847 0.006990703 -0.003781463 0.001370420 0.002593924 -0.000743170 -0.000480140 -0.005516325 -0.000475836 -0.004788702 -0.000126002 -0.000271504 0.003698931 0.000042977 -0.007926568 -0.002072303 0.005100604 -0.006726525 -0.000179877 0.000140117 -0.005433225 -0.000592982 0.000554935 -0.002458437 0.001394898 0.001228705 -0.002143801 -0.001702802 0.001808682 -0.003171051 0.000024364 -0.001706734 -0.004932182 0.009524752 0.004854951 0.019057333 0.001642763 -0.001933874 -0.001090831 0.000093289 0.007695290 -0.002790508 0.006529897 -0.003640034 -0.002953512 -0.006612977 -0.003320480 0.005091860 0.006213588 0.000832886 0.006204315 -0.004462089 -0.001073484 0.002557077 -0.000671714 -0.007953379 0.005747723 0.004433160 0.003621919 0.005213001 -0.004241636 0.005046901 0.002330844 0.001035685 -0.008472623 -0.007903864 0.000481761 0.000892070 0.003115687 0.006569015 0.003357625 0.003039588 -0.006254122 0.003579082 -0.007910318 -0.000302463 0.000826835 -0.007855057 -0.000028394 0.000905358 0.001376031 -0.000156955 -0.007835170 -0.003401110 0.006993240 -0.015471874 -0.004503376 0.003751398 -0.002481387 -0.003752303 -0.001897661 0.005322368 0.008339898 -0.000052439 -0.001062828 0.011366344 0.001748597 0.006681838 -0.007023256 -0.010010653 -0.001483574 0.019057333 0.005352882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -523.906029073908 -523.906041468420 -0.000012394512 -523.906041404863 0.000000063557 -523.906041603592 -0.000000198730 -523.906041610410 -0.000000006818 -523.906041610537 -0.000000000127 -523.906041610559 -0.000000000022 -523.906041610556 0.000000000003 -523.906041611 8 5.209818362707e+02 -3.032394606394e+03 1.079377662703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 2818572288 MDV= 2707777630 LenX= 2707777630 LenY= 2707747605 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= 14878 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 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 -13.962360 -9.917979 -9.891744 -9.887001 -9.886717 -9.883825 -9.876519 -9.876317 -9.876086 -9.875639 -9.875317 -9.874753 -9.867029 -0.797552 -0.770022 -0.689805 -0.680206 -0.678363 -0.641395 -0.585735 -0.584891 -0.548040 -0.509662 -0.508716 -0.479803 -0.453125 -0.427864 -0.403711 -0.389084 -0.387762 -0.386959 -0.384826 -0.364868 -0.346393 -0.343579 -0.338667 -0.330086 -0.328046 -0.318639 -0.305425 -0.299336 -0.272858 -0.270954 -0.268845 -0.267728 -0.265365 -0.232095 -0.227230 -0.226265 -0.167214 0.066629 0.085892 0.098712 0.108945 0.113328 0.116752 0.120757 0.127608 0.129635 0.136403 0.138605 0.141345 0.155297 0.160254 0.162852 0.168612 0.174261 0.183032 0.185781 0.191582 0.200106 0.203090 0.212569 0.215286 0.219225 0.222608 0.228474 0.230460 0.239535 0.241563 0.252740 0.254959 0.259110 0.277135 0.284065 0.288306 0.290405 0.309126 0.315526 0.328211 0.335472 0.357092 0.367168 0.374061 0.386119 0.394617 0.398881 0.413337 0.414163 0.429378 0.450739 0.467360 0.476982 0.477396 0.487153 0.494741 0.508949 0.515068 0.522786 0.530701 0.537063 0.556086 0.570073 0.582719 0.588036 0.599104 0.670438 0.692261 0.715714 0.737215 0.742264 0.755166 0.810918 0.841762 0.847310 0.865744 0.882598 0.946981 0.955778 0.964107 0.967668 0.978861 1.020323 1.047756 1.056976 1.059281 1.074457 1.076506 1.086062 1.104204 1.115461 1.139889 1.164283 1.188228 1.195308 1.215172 1.236072 1.252574 1.261359 1.276179 1.286579 1.317836 1.350492 1.395093 1.411131 1.458895 1.490735 1.523821 1.544811 22.451875 22.581873 22.610602 22.614590 22.642422 22.683962 22.693968 22.696068 22.699872 22.721589 22.725529 22.727491 31.509505 22.049231 15.960521 15.959285 15.958940 15.958848 15.958942 15.957463 15.956119 15.956677 15.956657 15.957506 15.957491 15.956503 1.612069 1.358448 1.458615 1.392959 1.388160 1.425632 1.423148 1.418110 1.386554 1.304801 1.307915 1.355089 0.985922 1.224486 1.145750 1.179331 1.046915 1.018972 1.036856 1.074720 1.090412 1.098936 1.147017 1.094893 1.133266 1.232765 1.233705 1.156823 1.300412 1.318735 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15931 0.83114 0.82782 0.80208 0.97978 0.92501 1.16968 0.23753 0.18532 0.50250 1.17439 0.81397 0.72172 0.50345 0.85592 0.85051 0.85932 -0.08147 -0.10397 -0.11563 1.17433 0.81412 0.71850 0.59586 0.85648 0.84972 0.90181 0.02886 0.01681 0.14692 1.17434 0.81413 0.71900 0.59513 0.85780 0.88623 0.86411 0.04358 0.09849 0.04431 1.17433 0.81411 0.71863 0.59716 0.85758 0.88893 0.86204 0.04536 0.10900 0.03927 1.17428 0.81411 0.71750 0.68274 0.86822 0.92495 0.87027 0.09928 0.26792 0.13357 1.17430 0.81411 0.71810 0.67374 0.86782 0.88752 0.90139 0.10594 0.18329 0.22909 1.17430 0.81412 0.71798 0.67356 0.86894 0.88564 0.90291 0.10561 0.16948 0.23545 1.17431 0.81419 0.72092 0.64826 0.90455 0.88537 0.86248 0.20148 0.15828 0.08183 1.17431 0.81419 0.72105 0.64642 0.90499 0.88436 0.86425 0.20244 0.14948 0.09047 1.17431 0.81419 0.72117 0.64626 0.89933 0.85848 0.89593 0.19348 0.05670 0.19090 1.17442 0.81407 0.72784 0.61265 0.86937 0.79342 0.89871 0.09341 0.00234 0.16803 1.17423 0.81428 0.72332 0.70368 0.89838 0.89728 0.91678 0.21401 0.20330 0.23064 0.51899 0.28970 0.51908 0.28995 0.51905 0.29016 0.51687 0.28634 0.51178 0.25342 0.51444 0.29310 0.51640 0.28747 0.51583 0.28151 0.51482 0.29139 0.51520 0.29175 0.51510 0.29481 0.51496 0.29105 0.51522 0.29309 0.51512 0.29027 0.51513 0.29495 0.51621 0.29114 0.51242 0.26132 0.50989 0.25078 0.51126 0.28214 0.50343 0.22656 0.50487 0.22706 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 N 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 -0.620161 0.521804 -0.103421 -0.097110 -0.106419 -0.552855 -0.555295 -0.547963 -0.451651 -0.451975 -0.450740 -0.154256 -0.775908 0.191313 0.190971 0.190790 0.196782 0.234796 0.192456 0.196124 0.202654 0.193789 0.193047 0.190088 0.193990 0.191696 0.194602 0.189923 0.192651 0.226259 0.239332 0.206593 0.270019 0.268073 0.00000 2.83077021e-01 -2.59811458e-02 -3.63950935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7195 -0.0660 -0.9251 1.1738 -76.9045 -80.4243 -82.6360 -1.0377 -2.2487 1.9066 3.0838 -0.4360 -2.6477 -1.0377 -2.2487 1.9066 17.5934 -8.4515 -0.1900 2.5002 -8.6921 -3.5067 -4.4006 -0.4912 -2.3320 4.6991 -1616.5559 -672.5779 -564.9864 -46.4541 -6.5727 -22.9068 0.4630 2.0272 -4.1749 -401.8988 -404.8311 -213.6494 7.0914 -4.6247 0.1114 0 -523.9060416 4.211E-9 4.419E-5 2.2927012,-0.3241711,-1.9685301,-0.7715047,-1.6718482,1.4174977 C01 [X(C12H21N1)] 0.283077 -0.0259811 -0.3639509 @ 0.000084825 -0.000167734 0.000010307 0.000130241 0.000006143 0.000053861 0.000095783 -0.000002270 -0.000028404 0.000018763 -0.000015731 -0.000009525 0.000025733 0.000007551 0.000016512 -0.000109678 -0.000015032 0.000031814 -0.000091937 0.000045655 -0.000040299 -0.000047877 -0.000080314 -0.000020320 -0.000005998 0.000017485 0.000032228 -0.000009058 -0.000027169 0.000050355 -0.000015451 -0.000014693 0.000001014 -0.000073748 0.000129626 -0.000097033 0.000108660 0.000005486 -0.000027592 0.000014549 0.000004276 0.000009283 -0.000024343 -0.000013144 0.000018080 -0.000002764 -0.000012019 0.000032529 0.000015472 0.000024656 -0.000021807 0.000045730 0.000015909 -0.000027698 -0.000024909 -0.000009458 0.000004950 -0.000014551 -0.000014009 -0.000009081 0.000002512 0.000023142 0.000022710 -0.000002771 0.000011668 0.000032915 0.000015797 -0.000024256 0.000009644 -0.000000845 -0.000020214 -0.000013448 0.000023150 0.000018799 0.000001673 0.000030841 0.000010464 0.000029854 0.000009201 -0.000017876 0.000044681 -0.000017602 -0.000026867 0.000041798 -0.000032968 -0.000037940 -0.000003319 -0.000021255 -0.000006118 -0.000031887 -0.000022754 0.000023003 -0.000046248 -0.000069669 0.000000208 -0.000023531 -0.000033988 0.000070722 -0.000030219 0.000000909 0.000090052 -0.000013801 158.13509999999997 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000005071 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28293.inp" -scrdir="/scratch/" chk=000005071-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 000005071 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 14 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 14.0030740 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000496 0.000122 0.103806 0.018866 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.179053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.1290650988 172 396 172 50 50 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 34 34 34 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 0 158.13509999999997 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518110 0.000000 4.504055 2.554561 0.000000 5.074569 2.563166 2.537515 0.000000 4.384869 2.568863 2.533330 2.530138 0.000000 3.107096 1.554754 1.554333 2.975781 2.979560 0.000000 3.880764 1.559381 2.970349 1.553953 2.966680 2.531536 0.000000 2.921548 1.561729 2.956813 2.963001 1.552329 2.525314 2.520847 0.000000 5.377698 2.995962 1.553589 1.553103 2.966497 2.536289 2.535488 3.570372 0.000000 4.732922 3.002845 1.552101 2.971951 1.552530 2.543454 3.582059 2.527259 2.531506 0.000000 5.279316 3.011796 2.976420 1.551629 1.551708 3.594060 2.536669 2.536727 2.533769 2.536931 0.000000 1.484623 1.570218 3.965493 3.951005 3.944568 2.595850 2.568053 2.555142 4.447719 4.443040 4.430966 0.000000 2.441417 2.614716 4.541163 4.592836 5.180118 3.087735 3.162916 3.961394 4.862207 5.421456 5.465339 1.544503 0.000000 5.160903 3.512517 1.108603 3.501956 3.498419 2.186674 3.972854 3.959399 2.189707 2.188133 3.979062 4.773899 5.149754 0.000000 5.995903 3.519715 3.502865 1.108604 3.496951 3.974788 2.185742 3.966464 2.190606 3.977436 2.189594 4.748100 5.221167 4.349885 0.000000 4.971402 3.525052 3.499727 3.496760 1.108666 3.979881 3.966998 2.185325 3.973408 2.190767 2.189370 4.736178 6.090661 4.347831 4.347168 0.000000 3.520330 2.197711 2.181974 3.360018 3.983977 1.108460 2.783481 3.499903 2.766915 3.500603 4.334822 2.850010 2.743453 2.501417 4.173177 5.029042 0.000000 2.740841 2.182712 2.207971 3.988546 3.386299 1.106960 3.493940 2.778277 3.511332 2.810527 4.351989 2.801822 3.358515 2.532687 5.030322 4.204195 1.783913 0.000000 4.111815 2.198349 3.981617 2.196191 3.359338 3.501898 1.110788 2.772487 3.505303 4.331721 2.783216 2.775686 3.496849 5.027560 2.518889 4.174182 3.799345 4.347540 0.000000 4.228526 2.204013 3.372105 2.183978 3.979739 2.794366 1.108279 3.498414 2.780367 4.337881 3.496662 2.820677 2.825699 4.192259 2.495080 5.022955 2.587243 3.797901 1.783589 0.000000 2.560625 2.196198 3.332091 3.966443 2.178495 2.764488 3.491685 1.107906 4.306926 2.751200 3.494127 2.795504 4.215350 4.149073 5.014233 2.500594 3.787852 2.556247 3.789551 4.358709 0.000000 3.199154 2.199294 3.974309 3.365616 2.195699 3.497136 2.775446 1.111418 4.329689 3.499669 2.791408 2.758462 4.238956 5.019191 4.186192 2.514345 4.359122 3.785163 2.562780 3.791536 1.792986 0.000000 6.381619 4.009683 2.197719 2.194745 3.360092 3.506542 3.504257 4.322010 1.109046 2.779542 2.779818 5.510530 5.971116 2.525443 2.525693 4.186176 3.776539 4.370574 4.358754 3.787831 5.029302 5.055479 0.000000 5.638539 3.383392 2.196011 2.196250 3.978663 2.783836 2.787386 4.322021 1.109111 3.501304 3.503162 4.609688 4.660612 2.521046 2.520273 5.027595 2.552324 3.796771 3.799868 2.571913 5.035425 5.055486 1.784855 0.000000 4.532545 3.390929 2.194877 3.982555 2.195022 2.794006 4.332091 2.776643 3.501567 1.108679 3.504803 4.598723 5.620761 2.521263 5.030529 2.519475 3.798064 2.604930 5.055116 5.067201 2.536785 3.786847 3.791215 4.357251 0.000000 5.841046 4.015334 2.196053 3.366333 2.195367 3.511408 4.333224 3.498381 2.779746 1.109037 2.784541 5.507029 6.440838 2.522648 4.190548 2.528620 4.349557 3.821735 5.057219 5.058768 3.763927 4.356756 2.566239 3.790025 1.785620 0.000000 6.298373 4.022605 3.372007 2.195461 2.195635 4.344560 3.506134 3.505777 2.782865 2.786185 1.108877 5.497444 6.478640 4.192010 2.526298 2.528040 5.055093 5.080258 3.795223 4.348663 4.344690 3.803195 2.567742 3.792586 3.795477 2.573370 0.000000 5.471766 3.404082 3.987123 2.195279 2.195541 4.345120 2.787793 2.792140 3.503716 3.505954 1.109109 4.578044 5.692203 5.032861 2.521589 2.519702 5.064157 5.074590 2.573085 3.787188 3.796407 2.586531 3.791193 4.358710 4.358825 3.795208 1.785238 0.000000 2.164819 2.160016 4.711020 4.119695 4.201136 3.517783 2.669853 2.794835 4.958199 5.026916 4.478458 1.121649 2.160526 5.631554 4.765760 4.882767 3.804747 3.831510 2.403328 3.014212 3.207134 2.538304 5.981449 5.171136 5.280399 6.039994 5.585356 4.349826 0.000000 3.421153 2.841056 4.587354 4.211853 5.336204 3.343057 2.809392 4.308531 4.552403 5.610224 5.308237 2.207236 1.102677 5.220544 4.639307 6.320102 2.825171 3.910346 3.128466 2.148891 4.798279 4.538805 5.641603 4.192983 6.004780 6.536576 6.275874 5.511564 2.541889 0.000000 2.653161 2.945444 4.319943 4.924709 5.412044 2.836723 3.692158 4.312555 4.843874 5.339734 5.840225 2.191949 1.104456 4.709278 5.629609 6.350638 2.285891 2.917080 4.270976 3.304167 4.405414 4.821298 5.926367 4.556137 5.425098 6.343203 6.776146 6.247513 3.090558 1.792611 0.000000 2.727629 3.562522 5.622557 5.587921 6.085321 4.139422 4.092144 4.744304 5.954667 6.424482 6.394536 2.190571 1.107332 6.221708 6.161100 6.920930 3.812876 4.269914 4.212372 3.754318 4.901833 4.852194 7.063527 5.741179 6.552604 7.469271 7.443380 6.500991 2.465974 1.781534 1.787737 0.000000 1.025010 3.413841 5.374105 5.956788 5.408296 3.898143 4.662756 3.937403 6.230423 5.708608 6.260560 2.113511 2.513844 5.944988 6.825858 5.987444 4.101661 3.472352 4.842219 4.843267 3.553740 4.129062 7.265867 6.372042 5.463329 6.817430 7.292522 6.418189 2.651872 3.591318 2.661687 2.401395 0.000000 1.024169 2.864807 4.814733 5.297267 4.174894 3.617555 4.229521 2.698873 5.728336 4.710132 5.203026 2.124290 3.362315 5.537584 6.243913 4.548736 4.249315 3.207993 4.316336 4.787725 2.136912 2.795688 6.654779 6.157838 4.426410 5.789271 6.202735 5.290519 2.453452 4.262796 3.662404 3.597598 1.694370 0.000000 C12H21N 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 0 158.13509999999997 AuxInfo=1/0/N:13,9,10,11,6,7,8,12,3,4,5,2,1/E:(2,3,4)(5,6,7)(9,10,11)/rA:34NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1s2;s12;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3909940 0.6669627 0.6300844 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= 7260 NPrTT= 35847 LenC2= 7059 LenP2D= 24711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.35D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -523.567065387816 -523.627503140212 -0.060437752396 -523.900372405832 -0.272869265620 -523.903233998697 -0.002861592865 -523.905918958053 -0.002684959357 -523.905945878614 -0.000026920560 -523.905950072840 -0.000004194226 -523.906030702718 -0.000080629878 -523.906031112836 -0.000000410118 -523.906031101350 0.000000011486 -523.906031166368 -0.000000065018 -523.906031167171 -0.000000000804 -523.906031167269 -0.000000000098 -523.906031167282 -0.000000000013 -523.906031167 14 5.209819374179e+02 -3.032394756355e+03 1.079377722671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383723. IVT= 110070 IEndB= 110070 NGot= 2818572288 MDV= 2707777338 LenX= 2707777338 LenY= 2707747313 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283445. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.10D-15 1.00D-09 XBig12= 1.12D+02 1.80D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.10D-15 1.00D-09 XBig12= 5.09D+00 2.99D-01. 102 vectors produced by pass 2 Test12= 6.10D-15 1.00D-09 XBig12= 7.77D-03 9.92D-03. 102 vectors produced by pass 3 Test12= 6.10D-15 1.00D-09 XBig12= 1.69D-06 9.29D-05. 42 vectors produced by pass 4 Test12= 6.10D-15 1.00D-09 XBig12= 4.93D-11 5.44D-07. 3 vectors produced by pass 5 Test12= 6.10D-15 1.00D-09 XBig12= 4.07D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.830 1.075 119.477 -1.044 0.318 114.342 204.860 0.107 200.656 -2.509 1.441 196.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526.500S 2017-04-14T07:22:33.000+02:00 -13.96237 -9.91798 -9.89173 -9.88700 -9.88672 -9.88382 -9.87652 -9.87632 -9.87608 -9.87564 -9.87531 -9.87475 -9.86702 -0.79756 -0.77002 -0.68980 -0.68020 -0.67836 -0.64140 -0.58573 -0.58489 -0.54804 -0.50966 -0.50871 -0.47980 -0.45312 -0.42787 -0.40371 -0.38908 -0.38776 -0.38696 -0.38482 -0.36486 -0.34639 -0.34358 -0.33867 -0.33008 -0.32805 -0.31864 -0.30543 -0.29934 -0.27286 -0.27095 -0.26884 -0.26773 -0.26536 -0.23209 -0.22723 -0.22626 -0.16722 0.06663 0.08589 0.09872 0.10895 0.11333 0.11675 0.12075 0.12761 0.12964 0.13641 0.13860 0.14135 0.15530 0.16025 0.16285 0.16862 0.17426 0.18303 0.18578 0.19158 0.20011 0.20310 0.21256 0.21529 0.21922 0.22262 0.22847 0.23046 0.23953 0.24157 0.25274 0.25496 0.25912 0.27714 0.28407 0.28831 0.29040 0.30913 0.31553 0.32822 0.33548 0.35710 0.36716 0.37406 0.38612 0.39462 0.39888 0.41335 0.41415 0.42938 0.45074 0.46736 0.47698 0.47740 0.48715 0.49475 0.50893 0.51507 0.52279 0.53070 0.53706 0.55609 0.57007 0.58273 0.58805 0.59917 0.67045 0.69228 0.71572 0.73720 0.74227 0.75516 0.81096 0.84173 0.84729 0.86577 0.88263 0.94698 0.95580 0.96410 0.96765 0.97886 1.02032 1.04776 1.05698 1.05928 1.07446 1.07651 1.08607 1.10421 1.11546 1.13989 1.16429 1.18824 1.19531 1.21517 1.23606 1.25257 1.26135 1.27618 1.28658 1.31783 1.35050 1.39510 1.41113 1.45889 1.49074 1.52382 1.54480 22.45188 22.58187 22.61060 22.61459 22.64242 22.68396 22.69397 22.69607 22.69987 22.72159 22.72554 22.72750 31.50950 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 N 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 -0.620146 0.522199 -0.103351 -0.096541 -0.106866 -0.552934 -0.555615 -0.547714 -0.452049 -0.451676 -0.450916 -0.154490 -0.775768 0.191303 0.190914 0.190822 0.196736 0.234799 0.192455 0.196113 0.202631 0.193805 0.193127 0.190090 0.193956 0.191678 0.194628 0.189953 0.192640 0.226228 0.239298 0.206583 0.270030 0.268079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.082037 0.522199 0.087952 0.094373 0.083956 -0.121399 -0.167047 -0.151279 -0.068831 -0.066042 -0.066336 0.038150 -0.103659 0.00000 -2.85490708e-01 6.04910545e-02 -3.58050624e-01 1.37829551e+02 1.07466289e+00 1.19477320e+02 -1.04442650e+00 3.18438987e-01 1.14342399e+02 -21.5444 -10.6984 -0.0004 -0.0001 0.0005 24.4813 64.2480 169.4570 177.3676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.0658 169.4192 177.3499 212.6275 242.3902 296.1909 297.2260 302.9983 336.1538 380.3740 397.3414 409.8962 424.3521 426.1344 446.7408 478.0636 564.6039 637.2839 639.1356 643.0885 694.5414 765.7113 807.4156 811.1323 855.5350 870.9295 872.9043 875.9482 920.3258 931.9713 941.3122 966.3251 970.0768 977.3896 985.7360 1024.6957 1044.1349 1049.0572 1057.5792 1089.7631 1101.0268 1103.1570 1107.1405 1110.4706 1113.6284 1139.1507 1181.1347 1189.0358 1221.7303 1254.8830 1259.3472 1283.9826 1285.4611 1291.7529 1303.3339 1308.7482 1314.4468 1324.4362 1331.1317 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