Gaussian 09 GINC-KIMIK2029 CBGUSER 000074569 EM64L-G09RevD.01 6-Jun-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 180.26999999999992 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:36SiSiNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s5;s5;s6;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15254.inp" -scrdir="/scratch/" chk=000074569.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 000074569 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 28 28 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 10 11 12 5 17 6 18 6 13 14 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7185 1.8718 1.8704 1.8703 1.7173 1.8718 1.8705 1.8703 1.4567 1.0197 1.4589 1.0196 1.5257 1.0975 1.0976 1.0975 1.0976 1.0941 1.0941 1.0943 1.0941 1.0943 1.0942 1.0942 1.0941 1.0941 1.0943 1.0942 1.0942 1.0942 1.0942 1.0942 1.0941 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 8 4 4 4 10 10 11 1 1 5 2 2 6 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 7 8 9 8 9 9 10 11 12 11 12 12 5 17 17 6 18 18 6 13 14 13 14 14 5 15 16 15 16 16 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.8602 109.3897 109.6827 109.5874 109.5048 109.7986 108.799 109.4101 109.7219 109.5842 109.51 109.7977 125.2023 111.0934 109.5252 125.147 111.144 109.4839 110.1698 109.7166 110.5404 110.1627 108.7275 107.4797 110.1679 110.5041 109.6624 108.755 110.191 107.518 110.8634 110.6678 110.863 108.0855 108.1654 108.086 110.6985 110.8929 110.873 108.0558 108.0769 108.1307 110.6025 110.9063 111.0774 108.0328 107.9164 108.1857 110.8654 110.8629 110.6641 108.1677 108.081 108.0901 110.8978 110.8785 110.6927 108.1379 108.0463 108.0744 111.0771 110.6049 110.9039 107.9179 108.1839 108.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 10 10 11 11 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 1 17 17 17 2 2 2 18 18 18 3 3 3 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 17 5 17 5 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 6 18 6 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 13 14 6 13 14 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 -167.9159 56.8062 72.362 -62.9158 -48.1195 176.6026 60.1799 -179.8967 -59.9728 179.7791 -60.2975 59.6264 -59.7269 60.1965 -179.8796 179.3095 -60.7648 59.3704 60.0357 179.9613 -59.9035 -60.2796 59.646 179.7812 -177.0691 -57.2267 63.1227 -57.6675 62.1749 -177.4757 62.6978 -177.4597 -57.1104 -168.007 56.7869 72.2994 -62.9067 -48.2181 176.5758 -59.9705 60.1863 -179.8872 59.6148 179.7716 -60.3019 -179.8909 -59.7341 60.1924 -60.8171 59.3339 179.2697 179.9733 -59.8757 60.0601 59.6541 179.8051 -60.259 63.1568 -177.0316 -57.1885 -177.4896 -57.6779 62.1651 -57.1254 62.6862 -177.4707 167.2869 -71.2656 47.0949 -56.8662 64.5814 -177.0581 167.2836 47.0819 -71.2701 -56.9065 -177.1083 64.5398 179.2463 -59.5024 58.1153 58.0647 179.3161 -63.0663 -59.474 61.7774 179.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 8256 NPrTT= 38548 LenC2= 7320 LenP2D= 22327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.73D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00160 0.00331 0.00539 0.00709 0.00926 0.01141 0.01159 0.01161 0.01162 0.01425 0.01897 0.02780 0.04112 0.04432 0.05023 0.05332 0.05491 0.05561 0.05741 0.05929 0.06005 0.06012 0.06018 0.06039 0.06059 0.06072 0.06076 0.06082 0.06098 0.06107 0.06255 0.06258 0.06441 0.06517 0.09527 0.09746 0.11113 0.12974 0.13722 0.14692 0.15157 0.15553 0.15775 0.15930 0.15994 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16027 0.16142 0.16175 0.16636 0.18210 0.18880 0.21188 0.21270 0.21278 0.21296 0.21449 0.21935 0.22000 0.22248 0.24449 0.29924 0.33240 0.33822 0.33920 0.33952 0.33954 0.34076 0.34287 0.34319 0.34324 0.34327 0.34327 0.34329 0.34331 0.34333 0.34334 0.34336 0.34337 0.34341 0.34344 0.34355 0.34362 0.34372 0.34686 0.35318 0.37243 0.42300 0.44396 0.50807 RFO step: Lambda=-1.12024541D-07. 1 2 3 0.00227557 0.00000368 0.00000000 0.00000330 0.00000028 0.00000028 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 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 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 3.36704 3.60973 3.62141 3.62185 3.36704 3.60973 3.62144 3.62181 2.78073 1.93139 2.78073 1.93139 2.94204 2.10334 2.09292 2.09292 2.10335 2.08884 2.08888 2.08967 2.09075 2.09062 2.08873 2.09053 2.08871 2.09153 2.08968 2.08884 2.08888 2.09062 2.08873 2.09075 2.09153 2.09053 2.08870 1.85033 1.93633 1.92304 1.93034 1.93934 1.88507 1.85035 1.93646 1.92288 1.93027 1.93940 1.88508 2.18879 2.09229 2.00189 2.18882 2.09229 2.00187 1.97864 1.94331 1.90984 1.89406 1.88336 1.84925 1.97860 1.90983 1.94336 1.88335 1.89405 1.84926 1.94015 1.93292 1.93934 1.88156 1.88948 1.87805 1.94417 1.93524 1.93137 1.88063 1.88978 1.88041 1.94108 1.93412 1.93528 1.88934 1.87696 1.88487 1.93936 1.94014 1.93292 1.88948 1.87804 1.88157 1.93524 1.93140 1.94416 1.88041 1.88063 1.88977 1.93527 1.94111 1.93410 1.87696 1.88486 1.88936 -3.03836 0.07939 1.14834 -2.01710 -0.93837 2.17937 1.07495 -3.11697 -1.03064 -3.10784 -1.01657 1.06976 -1.01440 1.07687 -3.11999 -3.06738 -0.97307 1.11254 1.16761 -3.02126 -0.93566 -0.95809 1.13622 -3.06136 3.06655 -1.11413 0.97889 -1.17115 0.93136 3.02438 0.94899 3.05150 -1.13867 -3.03825 0.08077 1.14845 -2.01572 -0.93826 2.18076 -1.03070 1.07489 -3.11702 1.06982 -3.10777 -1.01650 -3.11991 -1.01432 1.07695 -0.97318 1.11244 -3.06748 -3.02143 -0.93581 1.16745 1.13600 -3.06156 -0.95830 0.97859 3.06625 -1.11440 3.02404 -1.17148 0.93106 -1.13904 0.94862 3.05116 1.93091 -2.21062 -0.17224 -1.18792 0.95374 2.99211 1.93215 -0.17096 -2.20937 -1.18789 2.99218 0.95377 -3.11760 -0.99956 0.99688 0.99692 3.11496 -1.17178 -0.99952 1.11852 3.11496 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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2.08884 2.08890 2.08964 2.09078 2.09060 2.08873 2.09049 2.08871 2.09157 2.08964 2.08884 2.08890 2.09060 2.08873 2.09078 2.09157 2.09049 2.08871 1.85016 1.93665 1.92263 1.93001 1.93976 1.88524 1.85018 1.93676 1.92249 1.92993 1.93981 1.88527 2.18900 2.09193 2.00207 2.18903 2.09193 2.00205 1.97861 1.94336 1.90973 1.89421 1.88324 1.84930 1.97859 1.90973 1.94340 1.88322 1.89420 1.84931 1.94026 1.93278 1.93931 1.88150 1.88958 1.87808 1.94395 1.93562 1.93125 1.88058 1.88973 1.88048 1.94162 1.93391 1.93489 1.88946 1.87705 1.88473 1.93932 1.94026 1.93278 1.88957 1.87807 1.88151 1.93561 1.93126 1.94395 1.88048 1.88058 1.88972 1.93489 1.94164 1.93388 1.87705 1.88473 1.88947 -3.04060 0.07854 1.14642 -2.01763 -0.94044 2.17870 1.07102 -3.12099 -1.03474 -3.11168 -1.02050 1.06575 -1.01797 1.07321 -3.12373 -3.06955 -0.97520 1.11066 1.16566 -3.02318 -0.93732 -0.96047 1.13388 -3.06345 3.06802 -1.11229 0.98016 -1.16988 0.93299 3.02544 0.95022 3.05309 -1.13764 -3.04032 0.07976 1.14672 -2.01638 -0.94015 2.17993 -1.03483 1.07093 -3.12107 1.06576 -3.11167 -1.02048 -3.12370 -1.01794 1.07325 -0.97531 1.11055 -3.06966 -3.02333 -0.93747 1.16550 1.13369 -3.06364 -0.96066 0.97991 3.06779 -1.11252 3.02517 -1.17014 0.93274 -1.13796 0.94992 3.05280 1.93159 -2.20972 -0.17131 -1.18856 0.95331 2.99172 1.93257 -0.17030 -2.20874 -1.18849 2.99183 0.95339 -3.11632 -0.99851 0.99800 0.99804 3.11585 -1.17082 -0.99848 1.11934 3.11585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.009592 0.002275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.769941e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 10 11 12 5 17 6 18 6 13 14 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7818 1.9102 1.9164 1.9166 1.7818 1.9102 1.9164 1.9166 1.4715 1.022 1.4715 1.022 1.5569 1.113 1.1075 1.1075 1.113 1.1054 1.1054 1.1058 1.1064 1.1063 1.1053 1.1063 1.1053 1.1068 1.1058 1.1054 1.1054 1.1063 1.1053 1.1064 1.1068 1.1063 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 8 4 4 4 10 10 11 1 1 5 2 2 6 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 7 8 9 8 9 9 10 11 12 11 12 12 5 17 17 6 18 18 6 13 14 13 14 14 5 15 16 15 16 16 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 106.0162 110.9437 110.1818 110.6001 111.1159 108.0067 106.0171 110.9512 110.173 110.5963 111.1196 108.0073 125.4083 119.8791 114.6999 125.4104 119.8793 114.6989 113.3674 111.3432 109.4256 108.5218 107.9087 105.9542 113.3655 109.4252 111.3464 107.9079 108.5212 105.9547 111.1624 110.7482 111.1159 107.8052 108.2594 107.6046 111.3926 110.8814 110.6596 107.7521 108.2764 107.7395 111.2158 110.8169 110.8835 108.2513 107.5416 107.9953 111.117 111.1619 110.7479 108.2592 107.6038 107.8058 110.8809 110.6609 111.3922 107.7398 107.7521 108.2757 110.8826 111.2172 110.8157 107.5418 107.9947 108.2523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 10 10 11 11 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 1 17 17 17 2 2 2 18 18 18 3 3 3 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 17 5 17 5 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 6 18 6 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 13 14 6 13 14 5 15 16 5 15 16 4 15 16 4 15 16 4 15 -174.085 4.5485 65.7949 -115.5715 -53.7648 124.8688 61.5902 -178.5891 -59.0511 -178.0661 -58.2454 61.2925 -58.1207 61.7 -178.762 -175.7478 -55.7526 63.7437 66.8993 -173.1055 -53.6092 -54.8945 65.1007 -175.4031 175.7003 -63.835 56.0865 -67.1018 53.3629 173.2844 54.3731 174.8378 -65.2407 -174.0787 4.6277 65.8012 -115.4924 -53.7583 124.9481 -59.0548 61.5867 -178.5923 61.2963 -178.0623 -58.2412 -178.7576 -58.1162 61.7048 -55.7591 63.7381 -175.7537 -173.1154 -53.6182 66.89 65.0881 -175.4147 -54.9065 56.0691 175.6835 -63.8503 173.265 -67.1207 53.3456 -65.2622 54.3521 174.8184 110.633 -126.6589 -9.8688 -68.0629 54.6452 171.4353 110.7042 -9.795 -126.5875 -68.0612 171.4395 54.6471 -178.6256 -57.2707 57.1169 57.1193 178.4741 -67.1383 -57.2684 64.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.26999999999992 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:36SiSiNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s5;s5;s6;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.842336 0.000000 1.718528 5.251972 0.000000 5.253766 1.717253 3.727644 0.000000 2.821620 4.097236 1.456701 2.447600 0.000000 4.097253 2.821662 2.445855 1.458889 1.525657 0.000000 1.871781 8.043052 2.921742 6.610194 4.322531 5.265380 0.000000 1.870400 7.688421 2.930187 5.998143 3.655739 5.044392 3.057667 0.000000 1.870346 7.155589 2.935425 5.631481 3.447340 4.752550 3.056068 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-0.17127 0.04126 0.07507 0.02199 0.16279 0.19127 -0.06362 0.00295 0.18480 -0.18481 0.02630 -0.03262 -0.06410 -0.06630 0.05676 -0.06690 -0.05171 0.01549 0.00787 0.00622 0.03576 -0.03663 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 0.74951 1.22061 0.89558 1.08593 0.79969 0.21063 1.97420 1.97643 1.97681 0.01155 0.00964 0.00950 0.40720 0.45221 0.45432 0.06911 0.13487 0.17369 0.74951 1.22061 0.89558 1.08593 0.79968 0.21034 1.97423 1.97643 1.97681 0.01154 0.00964 0.00950 0.40740 0.45226 0.45434 0.06891 0.13484 0.17381 1.15919 0.83124 0.80485 0.84663 0.99104 1.03495 1.09008 0.24130 0.33177 0.40907 1.15919 0.83124 0.80490 0.84740 0.99089 1.03418 1.09047 0.24134 0.33150 0.40982 1.17431 0.81419 0.73333 0.60924 0.81851 0.87245 0.95045 0.03537 0.12786 0.21030 1.17432 0.81419 0.73334 0.60984 0.81804 0.87205 0.95027 0.03582 0.12820 0.20982 1.17411 0.81442 0.70544 0.81350 0.92693 0.94409 0.91209 0.24887 0.26706 0.22889 1.17412 0.81438 0.70413 0.81168 0.91518 0.92409 0.94259 0.23966 0.23995 0.27010 1.17410 0.81442 0.70469 0.82026 0.91015 0.92974 0.94616 0.23673 0.24883 0.27233 1.17411 0.81442 0.70544 0.81345 0.92692 0.94404 0.91204 0.24895 0.26711 0.22892 1.17412 0.81438 0.70412 0.81168 0.91509 0.92403 0.94266 0.23968 0.23989 0.27024 1.17410 0.81442 0.70469 0.82026 0.91009 0.92977 0.94610 0.23676 0.24886 0.27230 0.52315 0.29688 0.51786 0.24793 0.51787 0.24792 0.52308 0.29681 0.50556 0.22268 0.50555 0.22259 0.50613 0.24339 0.50681 0.26144 0.50788 0.26200 0.50722 0.25753 0.50743 0.25473 0.50778 0.26215 0.50693 0.25394 0.50621 0.24493 0.50776 0.25494 0.50790 0.26203 0.50611 0.24346 0.50679 0.26158 0.50744 0.25479 0.50781 0.26214 0.50719 0.25763 0.50775 0.25504 0.50690 0.25402 0.50618 0.24501 0.0121 -0.0026 1.3247 1.3247 -91.8341 -94.7681 -92.5325 0.6757 -0.0010 0.0044 1.2108 -1.7232 0.5124 0.6757 -0.0010 0.0044 0.2484 0.0132 3.1270 0.0186 -0.0356 -7.9248 0.0348 0.0001 5.0022 -10.1675 -6392.3775 -653.4144 -648.6960 44.9246 -0.0223 5.7949 0.0156 0.0953 -0.0061 -1251.4242 -1227.1360 -215.7831 0.0573 -0.0479 -44.5649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.26999999999992 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:36SiSiNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s5;s5;s6;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.114909 0.000000 1.781759 5.159809 0.000000 5.159301 1.781759 3.836455 0.000000 2.894506 3.919399 1.471497 2.531058 0.000000 3.918788 2.894533 2.531086 1.471497 1.556862 0.000000 1.910186 7.694013 2.949845 6.619098 4.379997 5.219122 0.000000 1.916369 6.930253 3.047650 6.052656 3.728212 5.097754 3.145984 0.000000 1.916599 5.550263 3.033861 5.136490 3.603429 4.080219 3.155946 3.101068 0.000000 7.693776 1.910186 6.619280 2.949863 5.219330 4.380018 9.343394 8.241280 7.290522 0.000000 6.930707 1.916384 6.053527 3.047798 5.098594 3.728490 8.242044 8.097700 6.087445 3.145924 0.000000 5.550420 1.916579 5.137219 3.033681 4.081220 3.603178 7.290769 6.087165 4.629352 3.156000 3.101076 0.000000 3.666517 4.329464 2.143910 2.758765 1.113039 2.182569 5.023892 4.159812 4.636961 5.279737 5.675388 4.710558 0.000000 2.908713 3.721575 2.115642 2.747964 1.107523 2.170449 4.685051 3.350418 3.294437 4.983099 5.104070 3.416580 1.772889 0.000000 3.720546 2.908638 2.748006 2.115637 2.170439 1.107523 4.982799 5.102526 3.414879 4.684993 3.351229 3.293401 3.084655 2.501814 0.000000 4.328822 3.666166 2.758777 2.143955 2.182566 1.113045 5.279446 5.674904 4.709140 5.023847 4.159229 4.636394 2.547140 3.084662 1.772900 0.000000 2.456346 5.712646 1.022049 4.227066 2.113475 2.871197 2.975451 3.770134 3.815681 7.129158 6.459682 5.945367 2.475847 3.001680 3.195467 2.684977 0.000000 5.712346 2.456348 4.227028 1.022049 2.871136 2.113463 7.129003 6.459288 5.944888 2.975541 3.769756 3.815987 2.684926 3.195381 3.001672 2.475896 4.492578 0.000000 2.528867 7.623868 3.187545 6.568535 4.587050 5.115083 1.105366 4.108265 3.363141 9.350310 7.926960 7.382429 5.303482 5.035676 4.772686 5.019816 3.025712 7.124676 0.000000 2.523238 8.448132 3.917150 7.508790 5.284776 6.144749 1.105386 3.345364 3.386194 10.126527 8.970893 7.842819 5.964928 5.429429 5.808550 6.290788 4.056160 8.070767 1.786324 0.000000 2.528548 8.227792 3.165587 6.974641 4.615535 5.586835 1.105807 3.376611 4.116146 9.770332 8.883129 7.958767 5.035755 5.037907 5.551042 5.529286 2.950569 7.344469 1.791814 1.784398 0.000000 2.538360 7.663566 3.999001 6.949510 4.723215 6.000067 3.430028 1.106377 3.271999 9.017238 8.753912 6.613753 5.233213 4.257967 5.861508 6.609952 4.708628 7.428925 4.422955 3.262327 3.778943 0.000000 2.531349 6.335442 3.254191 5.576941 3.475508 4.856718 4.102705 1.106306 3.351518 7.494402 7.679037 5.404348 3.828210 2.832761 4.940881 5.588257 4.112501 5.947376 4.971459 4.381410 4.356584 1.787281 0.000000 2.527611 7.592236 3.313391 6.522906 4.075442 5.552079 3.308092 1.105307 4.068558 8.802014 8.822231 6.924446 4.256650 3.887839 5.725352 5.991661 3.812081 6.786403 4.339366 3.567468 3.165006 1.792420 1.786273 0.000000 2.536087 6.459230 3.986795 6.177523 4.623529 5.175055 3.440829 3.264915 1.106263 8.166895 6.965787 5.319881 5.610818 4.209689 4.492919 5.814190 4.744142 6.990008 3.755732 3.305809 4.444036 3.050208 3.605772 4.275050 0.000000 2.529966 5.503863 3.300127 5.129658 3.901492 4.002550 3.321264 4.069392 1.105298 7.353742 5.698572 4.808269 4.989872 3.819331 3.151129 4.472233 3.890105 6.000717 3.153297 3.623499 4.341077 4.279567 4.378300 4.945037 1.792036 0.000000 2.531931 4.710945 3.239895 4.518235 3.334424 3.721861 4.111004 3.353031 1.106791 6.385462 5.409535 3.596744 4.360553 2.762682 3.071945 4.557605 4.155002 5.358183 4.349658 4.414785 4.974957 3.616316 3.228983 4.377049 1.785181 1.789564 0.000000 8.227451 2.528564 6.974654 3.165657 5.586790 4.615623 9.770270 8.882270 7.958437 1.105809 3.376582 4.116192 5.529086 5.551046 5.038175 5.035809 7.344461 2.950377 9.706854 10.625773 10.129147 9.726514 8.193137 9.363004 8.900462 7.938786 7.134932 0.000000 7.623456 2.528860 6.568561 3.187529 5.115156 4.587008 9.350104 7.925995 7.382032 1.105364 4.108216 3.363170 5.020211 4.772578 5.035328 5.303626 7.124842 3.026136 9.481242 10.120898 9.706705 8.716165 7.090502 8.421182 8.227324 7.601851 6.449005 1.791812 0.000000 8.448063 2.523236 7.509131 3.917164 6.145137 5.284796 10.126676 8.970279 7.842773 1.105387 3.345246 3.386303 6.291268 5.809170 5.429353 5.964759 8.070999 4.056228 10.121261 10.851035 10.625963 9.666874 8.192003 9.605376 8.643132 7.885927 6.881535 1.784391 1.786331 0.000000 6.336128 2.531357 5.578091 3.254415 4.857808 3.475914 7.495424 7.679296 5.404726 4.102667 1.106306 3.351413 5.588932 4.942758 2.833845 3.827569 5.947949 4.112211 7.091721 8.192849 8.194285 8.287272 7.395942 8.430300 6.273597 4.869063 4.868412 4.356605 4.971437 4.381284 0.000000 7.592461 2.527644 6.523485 3.313541 5.552570 4.075701 8.802586 8.822034 6.924520 3.308106 1.105308 4.068579 5.991646 5.726467 3.888876 4.256080 6.786526 3.811457 8.421951 9.605822 9.363678 9.550404 8.429822 9.462825 7.858936 6.483144 6.319251 3.165046 4.339385 3.567446 1.786278 0.000000 7.664261 2.538370 6.950564 3.999118 6.001072 4.723490 9.018238 8.754107 6.614376 3.429870 1.106379 3.272106 6.610648 5.863299 4.258651 5.232635 7.429461 4.708307 8.717387 9.667741 9.727563 9.324244 8.287213 9.550755 7.384142 6.236402 5.867396 3.778799 4.422807 3.262088 1.787282 1.792415 0.000000 4.711092 2.531900 4.518936 3.239526 3.722826 3.333925 6.385676 5.409276 3.596740 4.111017 3.353214 1.106790 4.558893 3.073870 2.761281 4.359634 5.358506 4.155049 6.449363 6.881557 7.135214 5.866815 4.868094 6.319170 4.277981 3.736981 2.588522 4.974953 4.349587 4.414919 3.229061 4.377163 3.616730 0.000000 6.459396 2.536085 6.178240 3.986654 5.176047 4.623242 8.167110 6.965558 5.319907 3.441077 3.264771 1.106260 5.815604 4.494668 4.208668 5.610096 6.990406 4.744444 8.227680 8.643140 8.900756 7.383547 6.273333 7.858890 5.877646 5.441235 4.278030 4.444260 3.755995 3.306145 3.605381 4.275003 3.050163 1.785180 0.000000 5.504061 2.529930 5.130446 3.300022 4.003636 3.901360 7.353998 5.698302 4.808309 3.321181 4.069374 1.105295 4.474041 3.152614 3.818228 4.989696 6.001446 3.890736 7.602248 7.885970 7.939127 6.235736 4.868699 6.483098 5.441260 5.215743 3.737007 4.341005 3.153192 3.623417 4.378266 4.945031 4.279556 1.789555 1.792043 0.000000 1.2869851 0.2513840 0.2469270 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= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 38548 LenC2= 7470 LenP2D= 22824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.50D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1006.25591267010 -1006.44963159054 -0.193718920440 -1006.84746124681 -0.397829656274 -1006.85109234891 -0.003631102094 -1006.85804362130 -0.006951272390 -1006.85813093915 -0.000087317852 -1006.85813176577 -0.000000826624 -1006.85836773580 -0.000235970026 -1006.85836806923 -0.000000333431 -1006.85836806660 0.000000002632 -1006.85836809110 -0.000000024502 -1006.85836809188 -0.000000000778 -1006.85836809198 -0.000000000106 -1006.85836809199 -0.000000000009 -1006.85836809 14 1.003643714532e+03 -4.239521287371e+03 1.295758022283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77609662e-03 -1.03559360e-03 5.21163897e-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 14 14 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023485591 0.006961728 -0.013436422 -0.024170173 -0.007061730 -0.013466249 -0.017977495 -0.014786506 0.007024214 0.019762073 0.014134236 0.007049589 0.001898426 -0.003748070 -0.005343635 -0.002918558 0.004484288 -0.005254995 0.001082464 -0.004367594 0.000938717 0.005993577 0.004751926 0.004171791 -0.001916609 0.003519733 -0.003298173 -0.001196672 0.004313140 0.000870008 -0.006087577 -0.004804672 0.004111213 0.001906965 -0.003541598 -0.003368211 -0.006234221 0.010733668 0.008754159 -0.000202901 0.001992200 -0.003849181 0.000199530 -0.002004651 -0.003844651 0.006214956 -0.010643394 0.008697285 -0.004885678 -0.011250086 0.003436822 0.004906371 0.011275757 0.003434458 -0.002371294 -0.003821078 -0.004899764 0.007359224 0.000969900 -0.000702726 0.001260409 -0.005994438 0.005550203 0.007870899 0.003499845 0.001187261 -0.003549876 0.006538200 0.001882168 0.000426999 -0.003409204 0.007034471 0.006548314 0.002258438 -0.001835944 -0.002687349 -0.003078841 -0.005681500 -0.003255318 0.007081696 -0.000921521 -0.001247558 0.006004705 0.005562981 0.002355248 0.003787258 -0.004871830 -0.007317613 -0.000934960 -0.000701165 0.003564667 -0.006539450 0.001894952 -0.000416078 0.003437716 0.007050428 -0.007811744 -0.003483540 0.001205912 0.003241082 -0.007071099 -0.000924473 -0.006488978 -0.002248473 -0.001815632 0.002658896 0.003044950 -0.005640560 0.024170173 0.006837028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.88149113969 -1006.88151193312 -0.000020793433 -1006.88151183746 0.000000095663 -1006.88151202074 -0.000000183289 -1006.88151202377 -0.000000003025 -1006.88151202453 -0.000000000762 -1006.88151202454 -0.000000000006 -1006.88151202 7 1.002519773077e+03 -4.254954477437e+03 1.304167099613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 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 -65.442396 -65.442395 -13.953745 -13.953740 -9.908784 -9.908720 -9.867247 -9.867246 -9.862207 -9.862204 -9.860104 -9.860103 -5.061590 -5.061581 -3.473164 -3.473162 -3.471717 -3.471716 -3.471174 -3.471172 -0.784646 -0.758192 -0.640938 -0.633834 -0.610091 -0.605816 -0.603400 -0.600611 -0.600255 -0.531874 -0.453731 -0.439454 -0.405326 -0.395370 -0.371417 -0.366908 -0.360029 -0.355998 -0.355541 -0.351239 -0.351022 -0.340240 -0.338790 -0.335431 -0.334819 -0.330141 -0.328603 -0.323362 -0.321082 -0.287170 -0.278579 -0.260755 -0.259677 -0.258150 -0.257429 -0.177019 -0.154177 0.047137 0.053635 0.060556 0.071368 0.079207 0.081052 0.086714 0.094074 0.110050 0.114606 0.121263 0.126456 0.131206 0.133861 0.142062 0.144381 0.155277 0.159065 0.164899 0.167758 0.180465 0.185027 0.186886 0.186971 0.191644 0.192339 0.199454 0.202147 0.205706 0.215987 0.216380 0.217375 0.221002 0.239413 0.241383 0.245295 0.259495 0.270547 0.275308 0.276464 0.282008 0.284972 0.291579 0.298160 0.299530 0.302407 0.317819 0.342975 0.343616 0.357347 0.362271 0.373916 0.399539 0.406666 0.416063 0.422989 0.427258 0.447720 0.452744 0.490502 0.505412 0.522245 0.527445 0.535513 0.538400 0.561877 0.603833 0.713271 0.729883 0.751335 0.760230 0.772151 0.852702 0.868620 0.881090 0.881477 0.905168 0.905943 0.909409 0.912638 0.937884 0.969408 0.986212 1.020707 1.034081 1.054642 1.055650 1.063447 1.079554 1.090868 1.100375 1.100419 1.105603 1.117733 1.123047 1.133211 1.150158 1.152573 1.165788 1.166906 1.172376 1.195043 1.229545 1.299134 1.344872 1.376877 1.478992 4.984243 4.988933 4.998789 5.002214 5.050148 5.065214 5.562526 5.598414 22.523458 22.597454 22.599807 22.608252 22.613569 22.614594 22.621796 22.647609 31.496637 31.516509 142.907796 142.946146 92.155897 92.155930 22.049582 22.050013 15.961137 15.958637 15.956197 15.956224 15.955887 15.956171 15.956051 15.956158 13.059293 13.059339 12.093982 12.094245 12.096113 12.096110 12.098711 12.098733 1.718668 1.878767 1.344514 1.309226 1.457683 1.311208 1.449829 1.320004 1.315359 1.412578 1.243283 1.503509 1.247061 1.384024 1.183850 1.031050 0.958293 0.923810 0.946051 0.931192 0.923216 0.960713 0.983743 1.011153 0.976433 0.989984 0.999446 1.210968 1.292570 1.547852 1.259347 1.296021 1.313340 1.322408 1.318864 1.601346 1.618114 1.128402 1.462157 1.117667 1.154214 1.169202 1.229840 1.133371 1.185277 1.052837 1.034467 1.147374 1.444076 0.969233 1.435395 0.770829 0.916231 1.105329 1.042079 0.992426 0.936571 1.360676 1.187579 1.217518 1.142268 1.260146 1.314123 1.188083 1.204694 1.206862 1.223736 1.275329 1.286493 1.378887 1.401016 1.459703 1.229832 1.467499 1.533310 1.495394 1.533169 1.540913 1.393463 1.805598 1.668832 1.412903 1.686945 1.319314 1.489944 1.382095 1.263799 1.606560 1.700548 1.354023 1.138992 1.581515 1.744688 1.843949 2.046388 2.263899 2.627792 2.554140 2.618433 2.476035 2.432525 2.402281 2.224019 2.249121 2.265278 2.363526 2.370123 2.403297 2.331145 2.883577 3.055270 2.678741 2.801201 2.934226 2.952244 2.936897 2.765270 3.036441 2.841777 2.882446 2.711149 2.676754 2.673176 2.736203 2.709500 2.636773 2.567962 2.597877 2.569431 2.603812 2.633233 2.624690 2.599319 2.695409 2.658810 2.574821 2.662508 2.613523 2.760542 2.656453 2.736044 3.066886 3.481565 3.145125 9.660669 9.661645 9.685342 9.678553 9.713478 9.798084 22.149711 22.094537 57.410529 57.397378 57.395816 57.391914 57.393197 57.391531 57.394326 57.381148 80.071667 80.072768 369.790976 369.833129 1.002519773077D+03 PT4186.899S Tue Jun 6 15:38:31 2017 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 Si Si N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.388522 1.388624 -0.740136 -0.740932 -0.346005 -0.345869 -1.035401 -1.035868 -1.057418 -1.035394 -1.035896 -1.057364 0.179967 0.234209 0.234208 0.180106 0.271759 0.271867 0.250479 0.231754 0.230115 0.235248 0.237840 0.230066 0.239124 0.248851 0.237295 0.230074 0.250434 0.231634 0.237762 0.230052 0.235180 0.237211 0.239088 0.248814 0.00000 -9.90872 -9.86725 -9.86725 -9.86221 -9.86220 -9.86010 -9.86010 -5.06159 -5.06158 -3.47316 -3.47316 -3.47172 -3.47172 -3.47117 -3.47117 -0.78465 -0.75819 -0.64094 -0.63383 -0.61009 -0.60582 -0.60340 -0.60061 -0.60025 -0.53187 -0.45373 -0.43945 -0.40533 -0.39537 -0.37142 -0.36691 -0.36003 -0.35600 -0.35554 -0.35124 -0.35102 -0.34024 -0.33879 -0.33543 -0.33482 -0.33014 -0.32860 -0.32336 -0.32108 -0.28717 -0.27858 -0.26076 -0.25968 -0.25815 -0.25743 -0.17702 -0.15418 0.04714 0.05363 0.06056 0.07137 0.07921 0.08105 0.08671 0.09407 0.11005 0.11461 0.12126 0.12646 0.13121 0.13386 0.14206 0.14438 0.15528 0.15907 0.16490 0.16776 0.18046 0.18503 0.18689 0.18697 0.19164 0.19234 0.19945 0.20215 0.20571 0.21599 0.21638 0.21737 0.22100 0.23941 0.24138 0.24530 0.25950 0.27055 0.27531 0.27646 0.28201 0.28497 0.29158 0.29816 0.29953 0.30241 0.31782 0.34298 0.34362 0.35735 0.36227 0.37392 0.39954 0.40667 0.41606 0.42299 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0.00186 -0.00025 0.00027 0.00263 0.00255 -0.00046 0.00042 -0.00248 0.00007 0.00251 -0.00062 -0.00027 0.00171 0.00439 -0.00644 0.00473 -0.00473 -0.00081 -0.00963 0.01128 0.00091 0.01702 0.01828 -0.00713 -0.01458 0.03220 0.03972 -0.00600 0.03925 -0.05407 0.07543 0.07908 0.02583 0.01116 -0.01863 0.04112 0.08087 0.07239 -0.02114 0.01101 0.00342 -0.01321 0.06179 -0.03551 -0.03939 -0.06931 0.02254 0.02080 -0.20247 -0.11690 -0.04338 -0.07023 0.35338 0.05063 -0.19391 0.24471 0.10923 0.10356 0.47878 0.04855 -0.89680 -0.72007 -0.24714 0.01501 0.28273 0.32094 0.09729 0.47488 -0.51233 -0.28937 0.42225 -0.32814 0.08655 -0.61362 -0.18863 0.29802 -0.77587 -0.31778 0.09566 0.66385 -0.87060 -0.07250 -0.02087 -0.02663 -0.21871 -0.35134 -0.03635 0.04993 0.06294 0.00245 -0.10602 -0.14116 0.23079 -0.02961 0.28209 -0.11614 0.38946 -0.31555 -0.41882 -0.64921 -0.39428 -0.53873 0.25912 0.01140 0.23622 -0.03555 -0.14509 -0.12327 0.29283 0.03344 0.41646 0.12206 -0.22693 -0.41638 0.37400 -0.11096 0.24203 -0.18152 0.19164 -0.01446 -0.14619 -0.56166 0.01180 0.30704 -0.00836 -0.23996 -0.76342 -0.62785 0.75185 0.30024 0.19528 0.11195 -0.51027 0.28146 1.05879 0.29921 0.86472 -0.36105 0.31009 -0.02501 -0.39014 -0.50443 0.97351 0.20886 0.16581 0.18790 -0.68431 0.84579 -0.80802 0.29008 -0.03745 -0.72766 -0.27310 -0.12194 0.13260 -0.15890 -0.12962 0.07466 -0.07692 -0.06196 -0.03716 -0.16713 0.14577 0.00874 -0.03769 -0.00022 -0.08441 -0.05291 -0.01275 -0.09160 -0.01202 0.00733 0.00294 -0.03197 0.02829 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 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 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 0.74951 1.22062 0.89565 1.08642 0.80209 0.24005 1.97366 1.97579 1.97382 0.01135 0.01002 0.01154 0.41672 0.44671 0.41119 0.12259 0.16407 0.09839 0.74951 1.22062 0.89565 1.08642 0.80209 0.24005 1.97366 1.97579 1.97382 0.01135 0.01002 0.01154 0.41671 0.44670 0.41120 0.12254 0.16406 0.09845 1.15916 0.83143 0.79494 0.81493 0.98997 1.10690 1.00619 0.31236 0.44146 0.32315 1.15916 0.83143 0.79493 0.81496 0.98991 1.10697 1.00618 0.31225 0.44158 0.32313 1.17440 0.81425 0.73580 0.60512 0.79588 0.87142 0.93854 0.03465 0.13077 0.22041 1.17440 0.81425 0.73580 0.60512 0.79589 0.87142 0.93854 0.03461 0.13077 0.22039 1.17416 0.81447 0.70319 0.83039 0.92610 0.92124 0.90628 0.27156 0.25826 0.24496 1.17418 0.81443 0.70360 0.82438 0.90610 0.93612 0.90454 0.24047 0.28557 0.22659 1.17418 0.81442 0.70276 0.83043 0.90956 0.90656 0.93075 0.25042 0.23658 0.27205 1.17416 0.81447 0.70319 0.83039 0.92609 0.92126 0.90627 0.27154 0.25828 0.24495 1.17418 0.81443 0.70360 0.82438 0.90610 0.93612 0.90453 0.24046 0.28558 0.22659 1.17418 0.81442 0.70277 0.83043 0.90956 0.90656 0.93077 0.25040 0.23657 0.27207 0.51575 0.28542 0.51654 0.27614 0.51654 0.27612 0.51575 0.28543 0.49838 0.21245 0.49838 0.21246 0.50310 0.25666 0.50279 0.25968 0.50306 0.25887 0.50296 0.27056 0.50314 0.26327 0.50322 0.26158 0.50289 0.26645 0.50322 0.26191 0.50380 0.26193 0.50306 0.25889 0.50310 0.25664 0.50279 0.25968 0.50314 0.26327 0.50322 0.26159 0.50296 0.27056 0.50380 0.26193 0.50289 0.26645 0.50322 0.26189 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 Si Si N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.389808 1.389809 -0.780483 -0.780511 -0.321259 -0.321193 -1.050622 -1.015977 -1.027729 -1.050613 -1.015963 -1.027733 0.198828 0.207326 0.207339 0.198819 0.289169 0.289157 0.240243 0.237530 0.238072 0.226482 0.233596 0.235199 0.230663 0.234866 0.234266 0.238052 0.240260 0.237526 0.233594 0.235181 0.226481 0.234266 0.230664 0.234884 0.00000 -2.16402701e-04 -3.75296197e-04 2.45869029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -0.0010 0.6249 0.6249 -92.4429 -95.0929 -90.1072 -3.3070 -0.0024 -0.0019 0.1048 -2.5452 2.4404 -3.3070 -0.0024 -0.0019 -0.0094 -0.0021 -1.3851 0.0048 -0.0016 -11.4702 -0.0095 -0.0028 -4.2999 -2.7103 -5278.4157 -725.9586 -722.3930 200.5684 -0.0364 194.4078 -0.0322 -0.0469 -0.0222 -1062.8852 -950.5729 -247.3056 0.0062 0.0065 56.4347 0 -1006.881512 8.902E-9 1.367E-5 0.0778817,-1.8922886,1.8144069,-2.4586725,-0.0018017,-0.0014267 C01 [X(C8H24N2Si2)] -0.0002164 -0.0003753 0.245869 @ 0.000011864 -0.000002499 0.000007709 -0.000010822 0.000004183 0.000006105 -0.000035103 -0.000044202 -0.000004055 0.000031568 0.000037616 0.000000018 0.000004203 0.000020488 0.000002102 -0.000003445 -0.000018735 0.000000876 0.000015108 0.000017014 0.000033254 -0.000025260 0.000017708 0.000010564 0.000014953 -0.000006977 -0.000000915 -0.000015691 -0.000016625 0.000032972 0.000025742 -0.000018031 0.000010400 -0.000014225 0.000006659 -0.000000618 0.000002153 -0.000004581 -0.000003570 -0.000006735 -0.000002936 0.000002674 0.000007086 0.000002650 0.000002656 -0.000001829 0.000004382 -0.000003859 0.000028933 -0.000009052 0.000006242 -0.000027840 0.000012050 0.000005042 -0.000001581 0.000004517 0.000001627 -0.000006619 -0.000010906 -0.000011421 0.000004144 0.000005832 -0.000019766 0.000003475 -0.000024307 0.000000248 0.000012459 0.000002913 -0.000013980 -0.000002684 0.000005028 -0.000005243 0.000004647 -0.000007141 0.000004510 -0.000019468 0.000008784 -0.000007334 0.000002999 0.000016786 -0.000002950 -0.000003859 -0.000006166 -0.000019687 0.000001562 -0.000004502 0.000001968 0.000006719 0.000010844 -0.000011202 -0.000012571 -0.000002833 -0.000013594 0.000002699 -0.000004689 -0.000005045 -0.000003513 0.000024242 0.000000374 -0.000003354 -0.000016703 -0.000003405 -0.000005175 0.000007592 0.000004655 0.000019459 -0.000008402 -0.000007350 180.26999999999992 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:36SiSiNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s5;s5;s6;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000074569 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C8H24N2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.26999999999992 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:36SiSiNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s5;s5;s6;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22500.inp" -scrdir="/scratch/" chk=000074569-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 000074569 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 28 28 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000051 0.096234 0.028798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.976653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.3861052849 184 408 184 57 57 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 36 36 36 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 0 180.26999999999992 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:36SiSiNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s5;s5;s6;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.114909 0.000000 1.781759 5.159809 0.000000 5.159301 1.781759 3.836455 0.000000 2.894507 3.919399 1.471497 2.531058 0.000000 3.918788 2.894534 2.531086 1.471496 1.556862 0.000000 1.910186 7.694013 2.949845 6.619097 4.379997 5.219122 0.000000 1.916368 6.930253 3.047649 6.052656 3.728212 5.097754 3.145984 0.000000 1.916599 5.550263 3.033861 5.136490 3.603430 4.080219 3.155946 3.101068 0.000000 7.693775 1.910186 6.619280 2.949863 5.219330 4.380018 9.343394 8.241280 7.290522 0.000000 6.930706 1.916384 6.053527 3.047798 5.098594 3.728491 8.242044 8.097700 6.087445 3.145923 0.000000 5.550420 1.916579 5.137219 3.033681 4.081220 3.603179 7.290768 6.087164 4.629353 3.156001 3.101076 0.000000 3.666516 4.329464 2.143909 2.758765 1.113039 2.182568 5.023891 4.159812 4.636961 5.279737 5.675387 4.710557 0.000000 2.908712 3.721575 2.115641 2.747965 1.107523 2.170450 4.685051 3.350417 3.294437 4.983099 5.104070 3.416580 1.772889 0.000000 3.720546 2.908638 2.748006 2.115637 2.170440 1.107524 4.982798 5.102526 3.414879 4.684993 3.351229 3.293401 3.084655 2.501815 0.000000 4.328822 3.666167 2.758776 2.143955 2.182566 1.113045 5.279446 5.674903 4.709140 5.023847 4.159229 4.636394 2.547140 3.084663 1.772900 0.000000 2.456346 5.712647 1.022049 4.227066 2.113475 2.871197 2.975451 3.770133 3.815681 7.129158 6.459682 5.945367 2.475846 3.001680 3.195468 2.684977 0.000000 5.712346 2.456349 4.227027 1.022049 2.871135 2.113463 7.129003 6.459288 5.944888 2.975542 3.769756 3.815988 2.684926 3.195382 3.001672 2.475896 4.492578 0.000000 2.528867 7.623868 3.187545 6.568535 4.587051 5.115083 1.105365 4.108264 3.363141 9.350309 7.926960 7.382428 5.303481 5.035675 4.772686 5.019816 3.025712 7.124675 0.000000 2.523239 8.448133 3.917151 7.508790 5.284777 6.144750 1.105386 3.345365 3.386194 10.126528 8.970893 7.842819 5.964928 5.429430 5.808550 6.290788 4.056160 8.070768 1.786324 0.000000 2.528549 8.227792 3.165587 6.974641 4.615536 5.586835 1.105808 3.376611 4.116146 9.770332 8.883129 7.958767 5.035755 5.037907 5.551042 5.529286 2.950569 7.344469 1.791814 1.784398 0.000000 2.538360 7.663566 3.999001 6.949510 4.723215 6.000066 3.430028 1.106377 3.272000 9.017238 8.753912 6.613753 5.233213 4.257967 5.861508 6.609952 4.708628 7.428925 4.422955 3.262328 3.778943 0.000000 2.531348 6.335442 3.254191 5.576941 3.475509 4.856718 4.102705 1.106306 3.351518 7.494401 7.679037 5.404348 3.828210 2.832760 4.940881 5.588257 4.112501 5.947376 4.971459 4.381411 4.356584 1.787281 0.000000 2.527611 7.592236 3.313391 6.522906 4.075442 5.552079 3.308092 1.105307 4.068558 8.802015 8.822231 6.924446 4.256650 3.887838 5.725352 5.991661 3.812081 6.786403 4.339365 3.567468 3.165006 1.792419 1.786273 0.000000 2.536086 6.459231 3.986795 6.177523 4.623529 5.175055 3.440829 3.264914 1.106263 8.166895 6.965788 5.319881 5.610818 4.209689 4.492920 5.814190 4.744142 6.990008 3.755732 3.305810 4.444036 3.050208 3.605772 4.275049 0.000000 2.529965 5.503863 3.300126 5.129658 3.901492 4.002550 3.321263 4.069391 1.105297 7.353742 5.698572 4.808269 4.989871 3.819331 3.151129 4.472233 3.890105 6.000716 3.153297 3.623498 4.341077 4.279567 4.378300 4.945036 1.792037 0.000000 2.531931 4.710945 3.239895 4.518235 3.334425 3.721861 4.111004 3.353031 1.106791 6.385462 5.409535 3.596744 4.360552 2.762682 3.071945 4.557605 4.155002 5.358183 4.349657 4.414785 4.974957 3.616316 3.228983 4.377049 1.785181 1.789564 0.000000 8.227450 2.528564 6.974653 3.165657 5.586789 4.615623 9.770269 8.882269 7.958437 1.105808 3.376581 4.116192 5.529086 5.551046 5.038175 5.035809 7.344461 2.950377 9.706853 10.625773 10.129146 9.726513 8.193136 9.363003 8.900462 7.938786 7.134932 0.000000 7.623455 2.528859 6.568560 3.187529 5.115155 4.587008 9.350103 7.925995 7.382032 1.105364 4.108215 3.363169 5.020211 4.772578 5.035328 5.303625 7.124842 3.026136 9.481241 10.120897 9.706705 8.716164 7.090501 8.421182 8.227323 7.601850 6.449004 1.791811 0.000000 8.448063 2.523235 7.509130 3.917164 6.145136 5.284796 10.126675 8.970278 7.842773 1.105387 3.345246 3.386303 6.291269 5.809170 5.429353 5.964759 8.071000 4.056229 10.121260 10.851035 10.625963 9.666874 8.192003 9.605376 8.643132 7.885927 6.881535 1.784391 1.786331 0.000000 6.336128 2.531357 5.578091 3.254415 4.857808 3.475914 7.495423 7.679296 5.404726 4.102666 1.106306 3.351413 5.588932 4.942758 2.833845 3.827570 5.947950 4.112211 7.091720 8.192849 8.194286 8.287272 7.395942 8.430300 6.273598 4.869063 4.868411 4.356605 4.971436 4.381283 0.000000 7.592461 2.527643 6.523485 3.313541 5.552570 4.075701 8.802586 8.822033 6.924520 3.308106 1.105308 4.068579 5.991646 5.726467 3.888876 4.256080 6.786526 3.811457 8.421951 9.605823 9.363678 9.550404 8.429822 9.462825 7.858936 6.483144 6.319251 3.165046 4.339385 3.567446 1.786278 0.000000 7.664261 2.538370 6.950564 3.999117 6.001072 4.723490 9.018237 8.754106 6.614377 3.429870 1.106379 3.272106 6.610648 5.863299 4.258651 5.232635 7.429461 4.708307 8.717386 9.667741 9.727563 9.324244 8.287213 9.550755 7.384142 6.236403 5.867396 3.778799 4.422807 3.262088 1.787282 1.792414 0.000000 4.711091 2.531900 4.518935 3.239526 3.722825 3.333924 6.385675 5.409275 3.596740 4.111017 3.353214 1.106790 4.558892 3.073869 2.761281 4.359633 5.358506 4.155049 6.449363 6.881556 7.135213 5.866815 4.868093 6.319169 4.277981 3.736981 2.588521 4.974953 4.349587 4.414918 3.229061 4.377163 3.616730 0.000000 6.459396 2.536084 6.178239 3.986653 5.176046 4.623242 8.167110 6.965557 5.319907 3.441077 3.264770 1.106259 5.815603 4.494668 4.208668 5.610095 6.990406 4.744444 8.227679 8.643140 8.900756 7.383547 6.273333 7.858890 5.877646 5.441235 4.278029 4.444259 3.755995 3.306145 3.605380 4.275002 3.050163 1.785180 0.000000 5.504060 2.529930 5.130446 3.300022 4.003635 3.901361 7.353997 5.698301 4.808308 3.321181 4.069373 1.105295 4.474041 3.152614 3.818228 4.989696 6.001446 3.890737 7.602247 7.885970 7.939126 6.235736 4.868698 6.483098 5.441260 5.215742 3.737007 4.341005 3.153192 3.623418 4.378266 4.945031 4.279556 1.789554 1.792043 0.000000 C8H24N2Si2 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 0 180.26999999999992 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/rA:36SiSiNNCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s5;s5;s6;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2869851 0.2513840 0.2469270 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= 8256 NPrTT= 38548 LenC2= 7470 LenP2D= 22824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.50D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1006.31704203491 -1006.49324193907 -0.176199904156 -1006.87097333578 -0.377731396705 -1006.87314681022 -0.002173474446 -1006.88128230180 -0.008135491581 -1006.88134599610 -0.000063694292 -1006.88134738624 -0.000001390140 -1006.88142248067 -0.000075094437 -1006.88142303010 -0.000000549425 -1006.88142302882 0.000000001276 -1006.88142309541 -0.000000066590 -1006.88142309602 -0.000000000609 -1006.88142309617 -0.000000000154 -1006.88142309614 0.000000000038 -1006.88142310 14 1.002520101080e+03 -4.254954600304e+03 1.304166970843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024870. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.24D-15 1.00D-09 XBig12= 1.42D+02 3.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.24D-15 1.00D-09 XBig12= 3.99D+00 3.09D-01. 108 vectors produced by pass 2 Test12= 7.24D-15 1.00D-09 XBig12= 1.00D-02 1.00D-02. 108 vectors produced by pass 3 Test12= 7.24D-15 1.00D-09 XBig12= 1.12D-06 1.11D-04. 39 vectors produced by pass 4 Test12= 7.24D-15 1.00D-09 XBig12= 4.15D-11 7.42D-07. 3 vectors produced by pass 5 Test12= 7.24D-15 1.00D-09 XBig12= 2.16D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.119 0.002 137.136 -1.395 -0.002 137.118 232.570 0.002 224.121 -4.027 0.000 215.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1611.500S Tue Jun 6 15:45:43 2017 -65.44240 -65.44240 -13.95376 -13.95375 -9.90878 -9.90872 -9.86723 -9.86723 -9.86220 -9.86220 -9.86010 -9.86009 -5.06160 -5.06159 -3.47317 -3.47317 -3.47172 -3.47172 -3.47118 -3.47118 -0.78465 -0.75820 -0.64093 -0.63383 -0.61009 -0.60582 -0.60340 -0.60061 -0.60025 -0.53188 -0.45373 -0.43945 -0.40533 -0.39537 -0.37142 -0.36690 -0.36002 -0.35599 -0.35554 -0.35124 -0.35102 -0.34024 -0.33879 -0.33543 -0.33482 -0.33014 -0.32860 -0.32336 -0.32108 -0.28717 -0.27858 -0.26075 -0.25968 -0.25815 -0.25742 -0.17703 -0.15419 0.04714 0.05363 0.06060 0.07140 0.07922 0.08105 0.08674 0.09410 0.11005 0.11459 0.12127 0.12645 0.13119 0.13386 0.14207 0.14438 0.15528 0.15908 0.16488 0.16775 0.18047 0.18503 0.18689 0.18697 0.19165 0.19234 0.19945 0.20213 0.20571 0.21599 0.21637 0.21738 0.22101 0.23942 0.24137 0.24529 0.25950 0.27055 0.27531 0.27647 0.28198 0.28498 0.29159 0.29818 0.29954 0.30242 0.31781 0.34297 0.34360 0.35735 0.36227 0.37392 0.39954 0.40666 0.41606 0.42299 0.42728 0.44771 0.45270 0.49049 0.50542 0.52224 0.52745 0.53557 0.53847 0.56188 0.60386 0.71327 0.72986 0.75135 0.76024 0.77215 0.85271 0.86862 0.88109 0.88148 0.90518 0.90595 0.90939 0.91262 0.93788 0.96940 0.98621 1.02070 1.03409 1.05464 1.05565 1.06344 1.07955 1.09087 1.10037 1.10042 1.10560 1.11773 1.12305 1.13321 1.15016 1.15257 1.16580 1.16690 1.17238 1.19504 1.22955 1.29913 1.34487 1.37689 1.47898 4.98423 4.98892 4.99879 5.00221 5.05014 5.06520 5.56252 5.59841 22.52347 22.59747 22.59982 22.60826 22.61359 22.61461 22.62180 22.64762 31.49662 31.51649 142.90779 142.94614 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 Si Si N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.390295 1.390289 -0.780406 -0.780435 -0.321309 -0.321241 -1.050763 -1.016027 -1.027935 -1.050753 -1.016010 -1.027937 0.198815 0.207318 0.207331 0.198805 0.289149 0.289137 0.240219 0.237512 0.238067 0.226458 0.233598 0.235191 0.230668 0.234861 0.234270 0.238048 0.240236 0.237507 0.233596 0.235174 0.226458 0.234271 0.230669 0.234878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si Si N N C C C C C C C C 1.390295 1.390289 -0.491258 -0.491298 0.084823 0.084895 -0.334966 -0.320780 -0.328137 -0.334962 -0.320783 -0.328119 0.00000 -1.79410083e-04 -2.45609388e-01 -5.23571726e-04 1.75119065e+02 1.58231032e-03 1.37136320e+02 -1.39474280e+00 -1.80917622e-03 1.37117881e+02 -26.7215 -15.6765 -13.4486 -8.6508 -8.3149 0.0015 0.0018 0.0021 27.2620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.2181 -13.4168 25.5712 27.5808 48.9976 109.1715 109.3088 113.1480 130.5864 130.9767 145.8968 159.9792 163.7187 164.0121 172.7368 186.6326 196.8747 215.0071 216.7306 227.4972 254.6638 299.0363 299.1817 339.6864 349.3482 395.3969 468.7305 571.8418 582.5935 677.9031 677.9729 693.1013 694.1530 711.9189 728.1151 729.7124 731.9556 780.4335 802.9194 803.9339 813.7239 828.3367 896.7911 898.0428 899.3514 901.2668 920.3562 935.7606 1019.1146 1066.3355 1114.4927 1121.3171 1167.5974 1266.9895 1284.2156 1285.5527 1291.3361 1291.6393 1297.1462 1304.5535 1304.7501 1343.6641 1387.6781 1395.9116 1438.9421 1439.0004 1443.4277 1443.5555 1446.3440 1446.9701 1450.3689 1451.8211 1454.1381 1454.1832 1461.3998 1461.9381 1465.3184 1475.0219 2925.9996 2926.4460 2973.9883 2974.1922 2976.8613 2976.8864 2982.1390 2982.1841 3006.8860 3030.0341 3072.9037 3073.5918 3077.8454 3078.0835 3083.8153 3083.8313 3084.7867 3084.8598 3086.4329 3086.4944 3087.8692 3087.8840 3543.7176 3543.7918 2.5679 2.9637 3.0015 3.5952 3.1657 1.0186 1.0160 2.1098 1.0386 1.0382 2.4811 1.1213 2.2430 1.0701 2.6560 2.5443 2.3922 2.5073 2.5678 2.5668 3.0105 1.9340 2.5513 1.2762 2.2230 2.0168 3.8456 3.8909 3.8823 3.0262 3.0186 3.0774 2.9284 3.0309 1.4424 1.1712 1.3292 1.4238 1.3474 1.3468 1.4473 1.5822 1.5359 1.5545 1.5381 1.5429 1.6478 1.7627 5.1966 1.6021 5.3787 4.1129 1.0861 1.1833 1.2098 1.2110 1.2078 1.2072 1.1486 1.1957 1.1997 1.2687 1.2876 1.2980 1.0561 1.0555 1.0558 1.0550 1.0534 1.0536 1.0548 1.0510 1.0487 1.0495 1.0484 1.0481 1.0662 1.0831 1.0703 1.0643 1.0341 1.0341 1.0341 1.0341 1.0345 1.0345 1.0889 1.1009 1.0977 1.0976 1.0976 1.0974 1.0984 1.0983 1.0987 1.0986 1.0982 1.0981 1.0979 1.0979 1.0749 1.0749 0.0005 0.0003 0.0012 0.0016 0.0045 0.0072 0.0072 0.0159 0.0104 0.0105 0.0311 0.0169 0.0354 0.0170 0.0467 0.0522 0.0546 0.0683 0.0711 0.0783 0.1150 0.1019 0.1345 0.0868 0.1598 0.1858 0.4978 0.7496 0.7764 0.8194 0.8175 0.8710 0.8314 0.9051 0.4506 0.3674 0.4196 0.5110 0.5118 0.5128 0.5646 0.6396 0.7278 0.7386 0.7330 0.7384 0.8224 0.9094 3.1799 1.0733 3.9362 3.0469 0.8724 1.1192 1.1755 1.1792 1.1867 1.1867 1.1387 1.1989 1.2033 1.3496 1.4609 1.4901 1.2883 1.2878 1.2960 1.2953 1.2983 1.2997 1.3073 1.3053 1.3065 1.3076 1.3192 1.3198 1.3488 1.3883 5.3991 5.3702 5.3888 5.3896 5.3994 5.3994 5.4205 5.4206 5.8007 5.9550 6.1072 6.1090 6.1259 6.1260 6.1543 6.1541 6.1601 6.1598 6.1636 6.1635 6.1676 6.1677 7.9528 7.9534 0.7652 0.0062 0.7851 0.0001 0.0122 0.0047 0.0005 3.3624 0.0223 0.2435 1.2540 0.8353 0.8317 0.0154 0.1100 0.0270 1.3548 2.9929 3.9657 8.4690 0.1250 1.2708 0.0719 34.6830 36.8746 171.5084 18.0667 0.5835 2.4641 5.0889 38.0771 18.7213 5.5034 21.5327 11.5154 0.5496 5.9293 0.9839 26.7103 7.6839 30.1387 7.8234 137.3367 8.0137 173.5745 64.1704 230.3736 194.4822 1.1332 34.2229 259.0729 15.9674 0.7997 14.2716 60.7289 30.6554 29.8440 80.2058 8.8028 48.0890 2.5878 3.6077 90.9246 3.2163 0.0797 0.0642 0.0338 1.3866 0.7888 0.4400 0.2309 12.8335 12.9547 5.4272 17.0205 13.3515 6.8410 9.6509 106.9434 41.7036 13.3880 18.6863 20.4186 8.6413 25.7814 1.6705 10.0007 71.7003 23.3898 0.9120 69.4777 4.6414 5.6131 6.6123 0.6273 14.2515 8.3799 50.7757 35.9648 40.5626 1.3492 7.1152 14 14 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.04 0.06 0.03 -0.04 -0.06 0.03 -0.04 0.12 0.04 -0.04 -0.12 0.04 -0.07 -0.01 -0.10 0.14 -0.02 -0.04 -0.01 0.04 0.08 -0.07 0.01 -0.10 0.14 0.02 -0.04 -0.01 -0.03 0.07 -0.01 0.25 0.22 -0.07 0.25 -0.14 -0.07 -0.25 -0.14 -0.01 -0.25 0.22 -0.04 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