Gaussian 09 GINC-KIMIK2025 CBGUSER 000080142 EM64L-G09RevD.01 12-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 210.1973999999999 0 1 AuxInfo=1/0/N:12,13,14,15,9,10,11,7,8,6,5,2,3,4,1/E:(1,2,3)(5,6,7)(12,13,14)/rA:40SiOOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s2;s3;s4;s9;s10;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24965.inp" -scrdir="/scratch/" chk=000080142.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 000080142 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 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 6 9 10 11 8 15 28 7 16 17 8 18 19 20 21 12 22 23 13 24 25 14 26 27 29 30 31 32 33 34 35 36 37 38 39 40 1.678 1.677 1.6777 1.8787 1.4208 1.4203 1.4203 1.4583 1.4561 1.0196 1.5335 1.0964 1.0966 1.5288 1.0981 1.0982 1.0968 1.0968 1.5138 1.097 1.097 1.5139 1.0967 1.0969 1.5138 1.0969 1.0968 1.0951 1.0951 1.0936 1.095 1.0951 1.0936 1.0951 1.095 1.0936 1.0944 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 8 15 1 1 1 7 7 16 6 6 6 8 8 18 5 5 5 7 7 20 2 2 2 12 12 22 3 3 3 13 13 24 4 4 4 14 14 26 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 3 4 6 4 6 6 9 10 11 15 28 28 7 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 109.3129 108.6706 109.3043 108.9328 110.5872 110.0008 119.3658 119.5821 119.5033 110.8862 109.6276 109.4213 115.3947 108.4168 107.9895 109.2083 109.1705 106.2741 111.1204 109.7655 109.8944 109.7362 109.4532 106.7721 110.3352 109.8945 110.2041 109.053 109.4245 107.8824 109.0051 110.4062 110.4199 109.0803 109.0851 108.8171 109.0098 110.4318 110.4297 108.9063 109.1681 108.8661 109.0082 110.4681 110.4608 109.1415 108.8662 108.8651 110.6249 110.6206 110.9635 106.9101 108.8082 108.7988 110.6187 110.6315 110.9595 106.9018 108.8079 108.8064 110.6287 110.6201 110.968 106.8997 108.8092 108.7998 109.4266 111.5515 111.2633 107.8846 107.4467 109.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 15 15 15 28 28 28 8 8 8 28 28 28 1 1 1 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 15 15 15 15 15 15 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 11 7 16 17 7 16 17 7 16 17 12 22 23 13 24 25 14 26 27 7 20 21 7 20 21 38 39 40 38 39 40 8 18 19 8 18 19 8 18 19 5 20 21 5 20 21 5 20 21 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -58.8348 59.9372 179.997 -60.391 -178.9998 59.9956 59.6283 178.6391 -59.998 179.9991 -57.186 57.5645 59.6075 -177.5776 -62.8272 -60.7611 62.0538 176.8043 179.9992 60.196 -60.1833 -179.9959 -60.3879 60.0756 179.9989 -60.0827 60.4235 -178.9591 -58.6706 60.0894 60.1145 -179.597 -60.837 179.6157 -61.0827 61.0356 -59.336 59.9656 -177.9161 -178.038 60.3963 -56.7415 59.5687 -61.9971 -179.1349 -56.2358 -177.8015 65.0607 179.6348 58.842 -58.9495 -58.7823 -179.5751 62.6334 58.0802 -62.7126 179.4958 -59.129 59.145 -179.9994 61.4916 179.7655 -59.3788 -179.7691 -61.4951 59.3605 -59.1852 59.0815 179.9515 -179.7346 -61.4679 59.4021 61.5201 179.7868 -59.3433 -59.0714 59.1918 -179.9487 -179.8064 -61.5433 59.3163 61.4884 179.7515 -59.3889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 50475 LenC2= 9342 LenP2D= 28579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.10D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00114 0.00155 0.00256 0.00298 0.00359 0.00420 0.00578 0.00593 0.00830 0.01053 0.01408 0.01776 0.01903 0.02950 0.03362 0.03606 0.03812 0.04305 0.04587 0.04851 0.05401 0.05463 0.05565 0.05641 0.05726 0.05751 0.05763 0.05794 0.05820 0.05834 0.05931 0.05996 0.06088 0.06845 0.07013 0.07576 0.07667 0.08230 0.08470 0.09265 0.10819 0.11298 0.11377 0.11449 0.11892 0.11980 0.12341 0.12681 0.12918 0.13657 0.13707 0.14097 0.15716 0.15815 0.15911 0.15956 0.15974 0.16015 0.16021 0.16042 0.16091 0.16261 0.16325 0.16553 0.17542 0.19631 0.20911 0.21307 0.21896 0.21994 0.22221 0.22401 0.23187 0.23793 0.25504 0.29450 0.29848 0.31018 0.31137 0.31867 0.32522 0.33888 0.33901 0.33947 0.33996 0.34011 0.34031 0.34059 0.34066 0.34083 0.34092 0.34152 0.34189 0.34222 0.34233 0.34234 0.34239 0.34276 0.34314 0.34354 0.34396 0.34417 0.34559 0.34771 0.35680 0.37247 0.37704 0.37833 0.38775 0.42252 0.42828 0.43060 0.44859 RFO step: Lambda=-2.82967189D-08. 1 2 3 0.00179229 0.00000183 0.00000000 0.00000113 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.26260 3.25441 3.25501 3.57734 2.78075 2.77519 2.77275 2.79012 2.78565 1.94434 2.92891 2.09491 2.09405 2.91350 2.09734 2.09195 2.09605 2.12115 2.88987 2.09606 2.09694 2.88982 2.10064 2.09753 2.89046 2.09844 2.09888 2.08569 2.08584 2.09073 2.08531 2.08494 2.09083 2.08540 2.08521 2.09094 2.08732 2.11418 2.09048 1.95154 1.94072 1.84814 1.77161 1.98165 1.97326 2.19592 2.19088 2.19612 2.00346 1.94298 1.95739 1.98077 1.88016 1.89819 1.92431 1.92589 1.84930 1.96031 1.91202 1.93454 1.90937 1.89136 1.85299 1.93677 1.88391 1.97156 1.90983 1.90324 1.85607 1.88634 1.91816 1.90570 1.93893 1.93199 1.88269 1.88266 1.92651 1.91335 1.92792 1.93037 1.88335 1.88249 1.92632 1.91117 1.93467 1.92895 1.88050 1.92748 1.92498 1.92946 1.88846 1.89690 1.89563 1.92272 1.92571 1.92973 1.88797 1.89740 1.89946 1.92269 1.92554 1.93071 1.88662 1.89732 1.90008 1.91525 1.99811 1.91054 1.88678 1.87583 1.87319 -0.84812 1.11859 -3.01480 -1.39312 2.81987 0.69674 0.70832 2.78625 -1.36798 -3.08878 -0.95324 1.04369 1.04666 -3.10099 -1.10406 -0.95969 1.17584 -3.11041 2.85979 0.74121 -1.32064 -2.91142 -0.80359 1.26871 -2.86938 -0.75350 1.31384 -3.11524 -1.02264 1.02440 0.92058 3.01318 -1.22298 -3.11421 -0.98938 1.11430 -0.87405 1.25079 -2.92872 3.08229 0.95670 -1.08240 0.97141 -1.15419 3.08990 -1.06545 3.09214 1.05304 3.13092 1.05384 -0.96972 -1.02516 -3.10224 1.15739 0.98789 -1.08919 -3.11274 -1.06678 1.01974 3.11647 1.03888 3.12541 -1.06105 3.13016 -1.06650 1.03023 -1.02808 1.05529 -3.12573 -3.13503 -1.05166 1.05051 1.06426 -3.13555 -1.03338 -1.01873 1.06284 -3.11688 -3.12940 -1.04783 1.05563 1.07002 -3.13160 -1.02814 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00030 0.00009 0.00018 0.00015 -0.00047 -0.00047 -0.00044 0.00004 0.00007 0.00008 -0.00026 -0.00028 -0.00029 -0.00040 -0.00043 -0.00043 -0.00006 -0.00005 -0.00006 0.00007 0.00008 0.00007 0.00068 0.00063 0.00067 0.00071 0.00066 0.00070 0.00070 0.00066 0.00070 -0.00002 0.00001 0.00000 0.00003 0.00005 0.00005 -0.00003 0.00000 -0.00001 0.00044 0.00043 0.00045 0.00037 0.00036 0.00038 0.00036 0.00035 0.00037 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00013 0.00013 0.00015 0.00010 0.00009 0.00011 0.00012 0.00011 0.00014 -0.00017 0.00003 -0.00003 0.00001 -0.00009 0.00011 -0.00001 -0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00006 -0.00005 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00013 0.00024 0.00000 0.00003 0.00003 -0.00017 0.00041 -0.00023 0.00008 -0.00002 -0.00002 0.00003 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0.00051 0.00049 0.00052 0.00039 0.00037 0.00041 0.00049 0.00046 0.00050 -0.00026 -0.00027 -0.00030 -0.00009 -0.00010 -0.00012 -0.00010 -0.00011 -0.00013 0.00039 0.00035 0.00040 0.00020 0.00016 0.00022 0.00021 0.00017 0.00023 3.26243 3.25444 3.25498 3.57735 2.78067 2.77530 2.77273 2.79007 2.78563 1.94433 2.92896 2.09489 2.09404 2.91350 2.09734 2.09192 2.09604 2.12114 2.88989 2.09607 2.09692 2.88976 2.10059 2.09753 2.89047 2.09845 2.09884 2.08567 2.08584 2.09072 2.08531 2.08493 2.09081 2.08539 2.08521 2.09093 2.08731 2.11417 2.09048 1.95141 1.94096 1.84814 1.77164 1.98168 1.97308 2.19634 2.19065 2.19621 2.00344 1.94296 1.95743 1.98074 1.88013 1.89828 1.92420 1.92594 1.84933 1.96027 1.91202 1.93460 1.90945 1.89131 1.85293 1.93679 1.88386 1.97156 1.90982 1.90326 1.85609 1.88620 1.91822 1.90576 1.93876 1.93207 1.88282 1.88263 1.92639 1.91352 1.92790 1.93034 1.88337 1.88256 1.92642 1.91101 1.93469 1.92891 1.88051 1.92738 1.92507 1.92944 1.88845 1.89695 1.89562 1.92275 1.92569 1.92974 1.88796 1.89741 1.89945 1.92267 1.92556 1.93076 1.88659 1.89729 1.90009 1.91527 1.99810 1.91055 1.88678 1.87581 1.87318 -0.84736 1.11946 -3.01400 -1.39333 2.81942 0.69646 0.70687 2.78478 -1.36947 -3.08740 -0.95205 1.04496 1.04818 -3.09965 -1.10264 -0.95812 1.17724 -3.10894 2.85672 0.73840 -1.32367 -2.91227 -0.80454 1.26782 -2.86728 -0.75127 1.31604 -3.11535 -1.02278 1.02424 0.92045 3.01302 -1.22315 -3.11448 -0.98963 1.11404 -0.87433 1.25052 -2.92899 3.08241 0.95675 -1.08232 0.97167 -1.15400 3.09012 -1.06519 3.09233 1.05326 3.13068 1.05365 -0.96993 -1.02537 -3.10240 1.15720 0.98763 -1.08940 -3.11298 -1.06627 1.02023 3.11699 1.03927 3.12578 -1.06064 3.13065 -1.06604 1.03073 -1.02834 1.05502 -3.12602 -3.13512 -1.05176 1.05038 1.06416 -3.13566 -1.03351 -1.01834 1.06319 -3.11648 -3.12919 -1.04767 1.05585 1.07023 -3.13143 -1.02791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.007140 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.815913e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 6 9 10 11 8 15 28 7 16 17 8 18 19 20 21 12 22 23 13 24 25 14 26 27 29 30 31 32 33 34 35 36 37 38 39 40 1.7265 1.7222 1.7225 1.893 1.4715 1.4686 1.4673 1.4765 1.4741 1.0289 1.5499 1.1086 1.1081 1.5418 1.1099 1.107 1.1092 1.1225 1.5293 1.1092 1.1097 1.5292 1.1116 1.11 1.5296 1.1104 1.1107 1.1037 1.1038 1.1064 1.1035 1.1033 1.1064 1.1035 1.1034 1.1065 1.1046 1.1188 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 8 8 15 1 1 1 7 7 16 6 6 6 8 8 18 5 5 5 7 7 20 2 2 2 12 12 22 3 3 3 13 13 24 4 4 4 14 14 26 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 3 4 6 4 6 6 9 10 11 15 28 28 7 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 111.8151 111.1951 105.8906 101.5055 113.5401 113.0592 125.817 125.5284 125.8286 114.7895 111.3246 112.1504 113.4896 107.725 108.7583 110.2549 110.3456 105.9569 112.3173 109.5508 110.841 109.3987 108.3667 106.1685 110.9686 107.9403 112.9622 109.4253 109.0476 106.3449 108.0792 109.9024 109.1888 111.0923 110.6949 107.8704 107.8683 110.3808 109.6271 110.4616 110.602 107.9077 107.8588 110.3699 109.5019 110.8486 110.5205 107.7448 110.4367 110.2931 110.5498 108.2005 108.6841 108.6118 110.1637 110.3353 110.5656 108.1727 108.7131 108.8312 110.1621 110.3252 110.6217 108.0953 108.7082 108.8667 109.7359 114.483 109.4661 108.1044 107.4769 107.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 15 15 15 28 28 28 8 8 8 28 28 28 1 1 1 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 15 15 15 15 15 15 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 11 7 16 17 7 16 17 7 16 17 12 22 23 13 24 25 14 26 27 7 20 21 7 20 21 38 39 40 38 39 40 8 18 19 8 18 19 8 18 19 5 20 21 5 20 21 5 20 21 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -48.5938 64.0905 -172.7356 -79.8199 161.5668 39.9205 40.5835 159.6406 -78.3792 -176.9742 -54.6169 59.7988 59.969 -177.6737 -63.258 -54.9864 67.3709 -178.2134 163.8538 42.4682 -75.667 -166.8123 -46.0422 72.6917 -164.4036 -43.1724 75.2777 -178.4899 -58.5927 58.6936 52.7452 172.6424 -70.0713 -178.4312 -56.6871 63.8448 -50.0794 71.6647 -167.8034 176.6022 54.8147 -62.0172 55.6574 -66.13 177.038 -61.0459 177.1666 60.3347 179.3883 60.3804 -55.5606 -58.7376 -177.7455 66.3134 56.6019 -62.406 -178.3471 -61.1222 58.4269 178.5605 59.5236 179.0727 -60.7937 179.345 -61.1059 59.0276 -58.9045 60.4637 -179.0909 -179.6241 -60.2558 60.1896 60.9777 -179.654 -59.2086 -58.3688 60.8962 -178.5841 -179.3013 -60.0363 60.4834 61.3074 -179.4277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1973999999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,7,8,6,5,2,3,4,1/E:(1,2,3)(5,6,7)(12,13,14)/rA:40SiOOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s2;s3;s4;s9;s10;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677992 0.000000 1.676989 2.736652 0.000000 1.677658 2.726274 2.729928 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74952 1.22058 0.89644 1.08322 0.83969 0.06133 1.97736 1.97423 1.97170 0.00884 0.01073 0.01318 0.46923 0.41799 0.37224 0.15184 0.06411 0.13430 1.13217 0.85968 0.91400 0.94913 1.00154 1.28599 1.20146 0.22729 0.52448 0.48317 1.13216 0.85972 0.91396 0.94519 1.29370 1.00207 1.19641 0.52465 0.22940 0.46849 1.13215 0.85972 0.91366 0.94530 1.29397 1.00158 1.19693 0.52612 0.22922 0.46853 1.15937 0.83096 0.84078 0.74423 0.90108 1.13001 1.01941 0.06240 0.31952 0.25244 1.17414 0.81430 0.69680 0.79568 0.90786 0.91662 0.91153 0.21698 0.30622 0.21776 1.17426 0.81419 0.72349 0.60809 0.84633 0.93590 0.88959 0.03690 0.17724 0.12481 1.17431 0.81417 0.73374 0.60664 0.83150 0.94295 0.87090 0.02133 0.26224 0.11940 1.17433 0.81429 0.74474 0.57559 0.72151 0.97242 0.92180 0.00723 0.18193 0.10493 1.17434 0.81428 0.74513 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2.525650 6.617705 5.274367 4.973629 6.549695 10.263874 1.795708 1.794956 0.000000 4.374471 5.137691 2.664903 5.059154 7.576802 5.492861 5.710713 7.027757 5.191411 2.172469 6.448501 6.242517 1.103498 6.942929 8.910146 6.495649 5.464542 5.998222 4.952578 7.033855 7.823834 4.273556 5.750684 3.097912 2.529630 6.710106 7.150699 7.694781 6.034334 7.148831 6.627758 0.000000 4.255701 5.504374 2.680139 4.829600 6.150546 4.908771 4.657052 5.861978 5.980469 2.174504 6.289572 7.153596 1.103304 6.795519 7.463212 5.983683 4.980369 4.916251 3.718347 5.938405 6.781874 5.284856 6.494190 2.526171 3.099067 6.802440 6.780280 6.237898 6.953344 7.898431 7.737771 1.787293 0.000000 4.971221 5.815966 3.395875 5.978564 7.031958 5.508112 5.545046 6.581466 6.175289 2.179771 7.427396 7.045535 1.106417 8.122379 8.203894 6.590679 5.216879 6.083948 4.626203 6.359447 7.506180 5.391243 6.916037 2.530806 2.525792 7.738901 7.932055 7.344949 6.598247 7.880599 7.577475 1.795908 1.797077 0.000000 4.374987 5.316109 5.043393 2.659930 6.873220 5.303353 5.263793 6.457691 5.727006 6.450302 2.172782 7.122418 6.958848 1.103545 8.181987 5.327571 6.355152 4.342797 5.625661 7.364454 6.451355 5.932284 5.124000 6.736132 7.128199 3.100579 2.531227 6.220549 7.801373 7.197820 7.647573 6.941692 6.551111 8.039374 0.000000 4.239728 4.717368 4.796141 2.682957 8.035683 5.660748 6.034188 7.385355 4.676629 6.257056 2.174781 6.039042 6.770926 1.103446 9.402874 5.720214 6.576858 5.336567 6.326427 8.138008 7.400081 4.828195 3.884941 6.793752 6.721197 2.530237 3.099250 7.534207 6.842297 6.210944 6.362731 6.511687 6.596663 7.872188 1.786571 0.000000 4.970625 5.366793 5.961733 3.395260 8.009800 5.950751 6.271006 7.378811 5.569002 7.417769 2.180827 6.754505 8.121826 1.106478 9.234890 5.698584 6.960060 5.452751 6.821048 8.238240 7.144986 6.014339 4.732611 7.758288 7.892613 2.539133 2.524188 7.427294 7.605163 6.633991 7.174835 8.019703 7.898170 9.205460 1.795942 1.797641 0.000000 7.489322 8.830467 7.878118 7.766598 2.119600 5.952212 4.606761 3.427207 10.233101 7.860893 8.369384 11.139702 8.419602 9.159257 1.104561 6.146740 6.174188 4.747363 4.710180 3.720898 3.797372 10.417229 10.596261 6.911100 8.651735 9.149375 7.690135 2.390156 10.967399 11.111345 12.186946 9.400811 7.837854 8.671204 8.589604 9.922410 9.756396 0.000000 7.007957 8.109520 7.754185 7.358048 2.188966 5.284466 4.244657 2.805636 9.565108 7.862745 7.751335 10.323832 8.716026 8.711538 1.118776 5.183115 5.498193 4.448723 4.731392 3.107900 2.654713 9.925590 9.910597 6.923631 8.515619 8.394224 6.942312 2.596767 10.180124 10.138470 11.404442 9.658874 8.297903 9.048999 8.310625 9.559679 9.191568 1.799926 0.000000 6.958326 8.093936 7.375174 7.611932 2.117452 5.235203 4.172520 2.777153 9.524701 7.155931 8.301069 10.247633 7.889489 9.331222 1.106236 5.443424 5.163319 4.706249 4.292156 2.540901 3.197845 9.731139 10.037335 6.110178 7.777511 8.916664 7.671777 2.985802 9.937820 10.210481 11.321467 8.921192 7.518846 8.026043 8.942427 10.037880 9.974976 1.782622 1.792362 0.000000 0.5068272 0.2457883 0.2130603 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 50475 LenC2= 9281 LenP2D= 28126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.81D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 201 201 201 201 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -964.487942483580 -964.616782547454 -0.128840063874 -964.960112257579 -0.343329710125 -964.970256873532 -0.010144615953 -964.978714590445 -0.008457716913 -964.978944329075 -0.000229738630 -964.978959310119 -0.000014981044 -964.978960608695 -0.000001298577 -964.978960935617 -0.000000326922 -964.978960992274 -0.000000056657 -964.978961074513 -0.000000082239 -964.978961081310 -0.000000006797 -964.978961081773 -0.000000000463 -964.978961081805 -0.000000000032 -964.978961081811 -0.000000000006 -964.978961082 15 9.617043936965e+02 -4.735939091564e+03 1.574507102687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34136451e-01 -4.03559000e-01 8.35582957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030956784 -0.001573962 0.009342711 -0.009073031 0.000212130 0.022685478 0.004468645 -0.010039540 -0.025352430 0.003834320 0.009243343 -0.026141367 -0.001519091 0.011342180 -0.002721988 0.005269620 -0.000434856 0.003146868 0.004823029 0.002427978 0.001275840 0.009414958 0.001126119 -0.010896350 0.026082721 0.000517169 0.002422262 0.000269779 0.022624015 0.000383671 0.001513319 -0.021947371 0.000125357 0.000370528 -0.000050949 0.006550170 0.000753372 0.000936632 -0.006457530 0.000792064 -0.001079350 -0.006500125 -0.010073789 0.000833499 -0.007021852 0.000776600 -0.005452195 0.006210183 -0.000210263 0.005424040 0.005875760 -0.000480371 -0.005289913 -0.005284664 -0.002635207 0.003479878 -0.003861621 -0.002220347 0.005530716 0.003483948 0.003651320 -0.009939725 0.013353691 0.001308203 0.005418997 -0.007643925 0.001450085 -0.005209481 -0.007761693 -0.007628191 0.001196082 0.007146852 0.004836547 0.000907211 0.008658075 0.004736548 -0.000634519 0.008619667 -0.007574452 -0.001389469 0.007415246 0.001524861 -0.004949121 -0.009535477 -0.000613779 0.005724586 0.002631430 -0.000398082 -0.005815407 0.002549811 0.007479159 0.000163857 -0.001996719 0.005969743 -0.000351567 -0.001762783 -0.005223213 -0.000421462 -0.003140942 -0.000471440 0.007193378 0.002986444 -0.005233576 0.000231367 -0.003275370 0.005858367 0.000588295 -0.001801195 -0.000139071 -0.007252181 0.003021941 -0.006789769 0.000482376 -0.003212274 -0.005091155 -0.008575592 0.013126221 0.001147824 0.004802811 0.003356680 0.030956784 0.007974217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -964.998520403442 -964.998554731131 -0.000034327689 -964.998586816512 -0.000032085381 -964.998585070572 0.000001745940 -964.998587768070 -0.000002697498 -964.998587757736 0.000000010334 -964.998587780218 -0.000000022482 -964.998587781005 -0.000000000788 -964.998587781053 -0.000000000048 -964.998587781073 -0.000000000020 -964.998587781 10 9.604761811773e+02 -4.674429482775e+03 1.544787980907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74953 1.22059 0.89646 1.08393 0.83453 0.10653 1.97573 1.97227 1.97129 0.00981 0.01184 0.01297 0.44757 0.39397 0.37603 0.16706 0.09803 0.13165 1.13227 0.85965 0.91881 0.95096 0.97722 1.27693 1.19195 0.25573 0.53607 0.50179 1.13226 0.85965 0.91983 0.94874 1.26946 0.97835 1.20132 0.52394 0.25063 0.49750 1.13225 0.85966 0.91895 0.94885 1.27943 0.97938 1.19188 0.53314 0.25251 0.49259 1.15935 0.83106 0.83422 0.74246 0.89162 1.16817 0.98388 0.07754 0.38340 0.22505 1.17419 0.81432 0.69726 0.80310 0.89204 0.91371 0.90424 0.20006 0.30029 0.21968 1.17429 0.81422 0.72170 0.62308 0.83969 0.93094 0.88341 0.04194 0.17364 0.12834 1.17437 0.81422 0.73173 0.61929 0.81886 0.93243 0.86421 0.02346 0.24602 0.12121 1.17444 0.81430 0.74651 0.59102 0.68487 0.96034 0.92282 0.02166 0.17714 0.10212 1.17445 0.81430 0.74585 0.59448 0.94541 0.70138 0.92028 0.16913 0.02931 0.12269 1.17445 0.81430 0.74606 0.59153 0.94768 0.69940 0.91963 0.17341 0.02935 0.11606 1.17425 0.81435 0.72787 0.67202 0.90497 0.92854 0.87720 0.18141 0.23845 0.14176 1.17425 0.81435 0.72826 0.67205 0.93297 0.90097 0.87721 0.24239 0.17308 0.14030 1.17425 0.81435 0.72843 0.67085 0.92923 0.90380 0.87736 0.24009 0.17764 0.13996 1.17429 0.81443 0.73341 0.67877 0.82847 0.93665 0.90817 0.11966 0.23411 0.19784 0.50469 0.24417 0.50529 0.24520 0.51202 0.28230 0.51169 0.26122 0.51543 0.28185 0.51191 0.31671 0.51511 0.27561 0.51694 0.28676 0.51677 0.28930 0.51669 0.28111 0.51623 0.28366 0.51683 0.28766 0.50617 0.24188 0.50938 0.26790 0.50905 0.26525 0.50813 0.29211 0.50877 0.26317 0.50867 0.26100 0.50812 0.29535 0.50880 0.26239 0.50888 0.26341 0.50826 0.29600 0.51295 0.26539 0.51077 0.30077 0.51309 0.26223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Si O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.540212 -0.601375 -0.581679 -0.588651 -0.296737 -0.918898 -0.331257 -0.345803 -0.195228 -0.217283 -0.211867 -0.660826 -0.655824 -0.655957 -0.625798 0.251141 0.249508 0.205681 0.227090 0.202722 0.171380 0.209278 0.196301 0.193934 0.202202 0.200120 0.195511 0.251942 0.222721 0.225694 0.199762 0.228060 0.230327 0.196528 0.228811 0.227717 0.195743 0.221656 0.188463 0.224678 0.00000 -6.50007957e-02 -3.04718009e-01 6.65108694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1652 -0.7745 1.6905 1.8668 -92.6045 -91.6799 -107.8466 3.3970 -0.3221 1.7327 4.7725 5.6971 -10.4696 3.3970 -0.3221 1.7327 1.4226 6.5913 -15.8088 9.9768 -20.7168 4.6768 -12.2747 4.4718 -8.5816 -4.8797 -4435.7559 -1868.6657 -1099.5923 191.1646 49.6542 112.1106 -14.4903 44.1194 -17.3679 -1131.4938 -974.2062 -501.7850 28.2646 4.2549 39.1021 0 -964.9985878 6.777E-9 1.172E-5 3.5482413,4.2356543,-7.7838957,2.5255918,-0.2394982,1.2882288 C01 [X(C10H25N1O3Si1)] -0.0650008 -0.304718 0.6651087 @ 0.000026685 0.000001148 -0.000000399 0.000017873 0.000033281 0.000012458 -0.000011572 -0.000046626 -0.000003248 -0.000021281 -0.000005337 -0.000010314 -0.000003224 -0.000007915 0.000010889 0.000015144 0.000007722 0.000028511 -0.000009132 -0.000005495 -0.000009334 -0.000003733 0.000001249 -0.000005658 -0.000023750 -0.000031163 -0.000021110 0.000004375 0.000033603 -0.000000257 0.000006541 0.000014471 0.000016930 -0.000008937 0.000022219 0.000007774 -0.000003945 -0.000013964 -0.000000040 0.000003211 -0.000021339 0.000015041 0.000007172 0.000002378 0.000000318 -0.000002009 0.000013321 -0.000002812 -0.000004672 0.000005798 -0.000006877 0.000000422 0.000001551 -0.000003367 -0.000006107 -0.000015888 -0.000004126 -0.000001292 0.000009049 -0.000008007 -0.000003071 0.000011709 0.000000790 0.000005085 0.000005527 0.000004215 0.000008312 0.000001038 0.000001226 0.000013232 -0.000006301 -0.000015866 -0.000003946 0.000004833 -0.000019487 -0.000004411 -0.000006311 0.000016697 0.000001923 0.000003527 -0.000000131 0.000006406 0.000006431 0.000008183 -0.000004167 -0.000001008 -0.000008858 0.000004237 0.000011234 0.000003904 -0.000004746 0.000006728 -0.000003752 -0.000000958 -0.000010907 -0.000011619 0.000001961 -0.000008119 -0.000009598 0.000000724 -0.000010919 -0.000017732 0.000001775 -0.000009678 0.000013754 -0.000002440 -0.000009630 0.000011283 -0.000004145 -0.000003536 0.000011976 0.000001194 0.000003852 0.000003227 0.000002161 0.000010235 -0.000001421 -0.000000897 0.000003230 -0.000003162 210.1973999999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,7,8,6,5,2,3,4,1/E:(1,2,3)(5,6,7)(12,13,14)/rA:40SiOOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s2;s3;s4;s9;s10;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000080142 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H25NO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1973999999999 0 1 AuxInfo=1/0/N:12,13,14,15,9,10,11,7,8,6,5,2,3,4,1/E:(1,2,3)(5,6,7)(12,13,14)/rA:40SiOOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s2;s3;s4;s9;s10;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1645.inp" -scrdir="/scratch/" chk=000080142-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 000080142 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 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000055 0.099898 0.027337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.456160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.1667267159 208 472 208 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1973999999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,7,8,6,5,2,3,4,1/E:(1,2,3)(5,6,7)(12,13,14)/rA:40SiOOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s2;s3;s4;s9;s10;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.726492 0.000000 1.722161 2.855949 0.000000 1.722478 2.845708 2.667608 0.000000 5.370145 6.731275 5.828281 5.729752 0.000000 1.893048 2.890354 3.025493 3.017434 3.870211 0.000000 2.885271 4.288770 3.535280 3.477703 2.487204 1.549913 0.000000 4.282985 5.454517 4.991395 4.901682 1.476466 2.567894 1.541760 0.000000 2.849488 1.471512 3.445848 3.554540 8.120915 4.323866 5.646855 6.889491 0.000000 2.839347 3.697349 1.468568 4.077515 5.928015 3.515470 3.916589 5.142514 4.281053 0.000000 2.842298 3.372445 4.072126 1.467275 6.425518 3.828257 4.365694 5.575432 3.934434 5.474198 0.000000 4.089471 2.429125 4.714622 4.976940 9.065784 5.197485 6.662346 7.725648 1.529253 5.253611 5.199283 0.000000 4.085328 5.042422 2.423503 4.946233 6.644487 4.855790 4.928776 6.140972 5.396113 1.529227 6.395906 6.430382 0.000000 4.081334 4.687366 4.927171 2.422602 7.331342 5.193464 5.473362 6.705191 4.948691 6.385148 1.529567 6.273899 7.034904 0.000000 6.704874 7.939561 7.219308 7.120391 1.474105 5.051983 3.836442 2.485570 9.370233 7.207552 7.709851 10.200243 7.930471 8.638487 0.000000 2.467876 3.024798 3.931450 3.283179 4.167955 1.108580 2.195645 2.790777 4.479059 4.547719 3.663100 5.206361 5.921391 5.116991 5.188824 0.000000 2.482084 3.084680 3.275675 3.935364 4.190773 1.108124 2.196463 2.834190 4.475541 3.325231 4.801150 5.108433 4.752535 6.195506 5.216294 1.769836 0.000000 3.029148 4.542945 3.769794 3.020578 2.728771 2.187541 1.109866 2.178418 5.815988 4.462820 3.759436 6.970708 5.333295 4.684148 4.125356 2.570741 3.108762 0.000000 3.111249 4.634208 3.175301 3.797839 2.694663 2.201943 1.107009 2.162886 5.875184 3.285232 4.935826 6.945576 4.079203 5.912650 4.079635 3.117466 2.551515 1.772437 0.000000 4.604731 5.598237 5.176953 5.540847 2.102171 2.813094 2.178250 1.109180 7.028252 5.041265 6.309213 7.710142 6.082544 7.532561 2.714353 3.127176 2.626261 3.094131 2.507003 0.000000 4.538787 5.494875 5.567520 5.040519 2.175538 2.773821 2.183233 1.122464 6.954995 5.883796 5.430079 7.698564 7.005239 6.615389 2.799104 2.530073 3.135765 2.551987 3.090569 1.786322 0.000000 3.011646 2.122946 3.003341 3.749167 8.303905 4.651516 5.829441 7.165893 1.109189 3.718067 4.420646 2.188553 4.625473 5.263707 9.610013 5.041854 4.744020 6.024277 5.850031 7.269171 7.395128 0.000000 3.230304 2.114254 3.960019 3.375231 8.490785 4.806094 6.032550 7.315755 1.109654 5.031561 3.416132 2.183877 6.037207 4.228089 9.770438 4.836121 5.168424 6.003204 6.340223 7.600733 7.300373 1.793606 0.000000 3.030182 4.034098 2.128245 4.364714 5.036802 3.049641 3.247127 4.273645 4.908508 1.111614 5.729191 5.795181 2.182368 6.752163 6.237937 4.130967 2.706796 3.987140 2.539414 4.054840 5.094691 4.536225 5.682041 0.000000 3.203644 3.521555 2.117494 4.628012 6.713259 3.929275 4.642918 5.778109 3.910452 1.109966 5.913502 4.621964 2.182909 6.911270 7.920249 4.850719 3.524138 5.274687 4.150499 5.542659 6.425139 3.303391 4.818435 1.796244 0.000000 3.017444 2.927313 4.347710 2.126092 7.164828 4.123488 4.983262 6.153229 3.263264 5.705975 1.110447 4.371216 6.737471 2.186701 8.405742 3.839195 4.950382 4.558493 5.583602 6.766655 5.930249 3.939290 2.609248 6.038553 5.943098 0.000000 3.225666 3.834872 4.641386 2.115325 5.840753 3.634337 4.031406 5.013050 4.660383 5.940109 1.110680 5.789492 6.949171 2.182710 7.020513 3.237083 4.669305 3.353504 4.792872 5.826227 4.699951 5.252176 4.251012 5.995877 6.422440 1.794018 0.000000 5.406688 6.864719 5.899005 5.448859 1.028902 4.126105 2.663072 2.084097 8.206529 6.204679 6.047111 9.263610 6.840662 6.785850 2.091732 4.369796 4.675893 2.465899 2.928557 2.973966 2.559078 8.393956 8.450625 5.437298 7.071522 6.891844 5.432112 0.000000 4.249055 2.692968 4.694026 5.443708 8.931363 5.128771 6.600920 7.573603 2.176113 4.922856 5.871222 1.103703 6.132637 7.040530 10.007282 5.243276 4.808397 7.074821 6.799484 7.403710 7.621786 2.531521 3.100881 5.388968 4.131116 5.155806 6.389131 9.244307 0.000000 4.388947 2.668883 5.343038 5.180373 9.079896 5.244989 6.757173 7.689457 2.174346 5.962075 5.146949 1.103778 7.244763 6.298114 10.134718 5.020416 5.201936 7.034981 7.202974 7.702520 7.503377 3.102742 2.533808 6.364516 5.405847 4.219918 5.581065 9.271590 1.788158 0.000000 4.976894 3.400680 5.418024 5.694469 10.098919 6.237334 7.665637 8.784818 2.179556 5.954681 5.854596 1.106368 6.974353 6.746095 11.264961 6.271126 6.170991 7.923058 7.897699 8.783872 8.775222 2.542711 2.525650 6.617706 5.274367 4.973629 6.549696 10.263874 1.795708 1.794956 0.000000 4.374470 5.137691 2.664903 5.059153 7.576801 5.492860 5.710712 7.027757 5.191411 2.172468 6.448500 6.242517 1.103498 6.942929 8.910146 6.495649 5.464542 5.998222 4.952577 7.033854 7.823834 4.273556 5.750683 3.097912 2.529629 6.710106 7.150699 7.694780 6.034334 7.148830 6.627758 0.000000 4.255701 5.504374 2.680139 4.829599 6.150546 4.908771 4.657051 5.861978 5.980470 2.174504 6.289571 7.153596 1.103304 6.795520 7.463213 5.983683 4.980370 4.916251 3.718347 5.938405 6.781874 5.284856 6.494191 2.526171 3.099067 6.802440 6.780280 6.237898 6.953344 7.898431 7.737771 1.787293 0.000000 4.971221 5.815966 3.395876 5.978564 7.031957 5.508112 5.545046 6.581466 6.175290 2.179771 7.427396 7.045536 1.106418 8.122379 8.203894 6.590679 5.216880 6.083947 4.626203 6.359446 7.506180 5.391243 6.916037 2.530806 2.525791 7.738902 7.932055 7.344949 6.598247 7.880599 7.577475 1.795909 1.797077 0.000000 4.374986 5.316108 5.043392 2.659929 6.873221 5.303353 5.263793 6.457691 5.727006 6.450302 2.172781 7.122417 6.958848 1.103545 8.181987 5.327570 6.355152 4.342797 5.625661 7.364454 6.451355 5.932283 5.124000 6.736132 7.128199 3.100578 2.531226 6.220549 7.801373 7.197819 7.647573 6.941691 6.551110 8.039374 0.000000 4.239728 4.717367 4.796140 2.682957 8.035683 5.660748 6.034188 7.385355 4.676629 6.257056 2.174781 6.039042 6.770926 1.103447 9.402875 5.720214 6.576858 5.336567 6.326427 8.138008 7.400081 4.828195 3.884941 6.793752 6.721197 2.530237 3.099250 7.534207 6.842297 6.210943 6.362731 6.511686 6.596664 7.872188 1.786572 0.000000 4.970625 5.366792 5.961734 3.395260 8.009801 5.950751 6.271006 7.378812 5.569003 7.417769 2.180828 6.754505 8.121826 1.106479 9.234890 5.698584 6.960060 5.452752 6.821048 8.238240 7.144987 6.014339 4.732612 7.758288 7.892614 2.539133 2.524188 7.427294 7.605163 6.633990 7.174836 8.019703 7.898171 9.205461 1.795942 1.797642 0.000000 7.489322 8.830467 7.878118 7.766598 2.119600 5.952213 4.606761 3.427207 10.233101 7.860893 8.369384 11.139703 8.419601 9.159257 1.104561 6.146741 6.174188 4.747362 4.710180 3.720899 3.797372 10.417229 10.596261 6.911099 8.651735 9.149376 7.690135 2.390156 10.967398 11.111346 12.186946 9.400811 7.837853 8.671204 8.589604 9.922411 9.756396 0.000000 7.007958 8.109520 7.754186 7.358049 2.188967 5.284467 4.244657 2.805635 9.565109 7.862745 7.751335 10.323833 8.716026 8.711538 1.118776 5.183115 5.498193 4.448723 4.731393 3.107900 2.654713 9.925589 9.910597 6.923631 8.515619 8.394225 6.942312 2.596768 10.180123 10.138471 11.404442 9.658873 8.297903 9.048999 8.310625 9.559679 9.191569 1.799927 0.000000 6.958326 8.093936 7.375174 7.611933 2.117452 5.235204 4.172521 2.777153 9.524702 7.155931 8.301070 10.247633 7.889489 9.331222 1.106235 5.443425 5.163319 4.706249 4.292156 2.540901 3.197845 9.731139 10.037335 6.110178 7.777511 8.916664 7.671777 2.985802 9.937820 10.210481 11.321467 8.921192 7.518846 8.026043 8.942427 10.037880 9.974976 1.782622 1.792362 0.000000 C10H25NO3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1973999999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,7,8,6,5,2,3,4,1/E:(1,2,3)(5,6,7)(12,13,14)/rA:40SiOOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s5s7;s2;s3;s4;s9;s10;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5068272 0.2457883 0.2130603 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= 10440 NPrTT= 50475 LenC2= 9281 LenP2D= 28126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.81D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -964.530632084309 -964.635081541000 -0.104449456691 -964.971107519133 -0.336025978133 -964.987857813169 -0.016750294036 -964.997854357947 -0.009996544778 -964.998397606205 -0.000543248259 -964.998422634018 -0.000025027813 -964.998427110011 -0.000004475993 -964.998570662602 -0.000143552591 -964.998571501021 -0.000000838419 -964.998571458880 0.000000042141 -964.998571640562 -0.000000181682 -964.998571646103 -0.000000005541 -964.998571646729 -0.000000000626 -964.998571646788 -0.000000000059 -964.998571646820 -0.000000000032 -964.998571647 16 9.604762422175e+02 -4.674429474646e+03 1.544787934065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 402653184 MDV= 166264199 LenX= 166264199 LenY= 166220494 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813893. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 1.27D+02 2.30D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 1.45D+01 5.59D-01. 120 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 2.53D-02 1.53D-02. 120 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 3.75D-06 1.37D-04. 48 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.40D-10 1.25D-06. 3 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 7.95D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 531 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.230 0.885 150.134 3.090 -0.907 132.972 222.219 2.273 220.588 2.134 -1.195 211.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2199S 2017-06-12T02:41:45.000+02:00 -65.51467 -18.74691 -18.74456 -18.74294 -13.97413 -9.94551 -9.94469 -9.94319 -9.91404 -9.90686 -9.89531 -9.88906 -9.88178 -9.87954 -9.87914 -5.12979 -3.54179 -3.54101 -3.53848 -0.91434 -0.89182 -0.89017 -0.81264 -0.70244 -0.67760 -0.66971 -0.66690 -0.62254 -0.56994 -0.55504 -0.54714 -0.54080 -0.52871 -0.47651 -0.43554 -0.43206 -0.42675 -0.41430 -0.41054 -0.40568 -0.40219 -0.39290 -0.37333 -0.36238 -0.35339 -0.34619 -0.34536 -0.33735 -0.33423 -0.32905 -0.32672 -0.32511 -0.31662 -0.31243 -0.30977 -0.30758 -0.28870 -0.28690 -0.26809 -0.25501 -0.22996 -0.22492 -0.21874 -0.21540 -0.16034 0.01893 0.04717 0.05776 0.06635 0.06829 0.08275 0.09885 0.10294 0.11067 0.11252 0.11810 0.12140 0.12478 0.13620 0.13866 0.14228 0.14596 0.15792 0.16097 0.16224 0.16949 0.17293 0.17465 0.17851 0.18165 0.18402 0.18621 0.18787 0.18999 0.19151 0.19347 0.19921 0.19997 0.20180 0.21075 0.21398 0.21838 0.23248 0.24709 0.25541 0.26350 0.26824 0.27581 0.27862 0.28191 0.28959 0.29168 0.29650 0.30146 0.31293 0.31548 0.32302 0.32427 0.33125 0.33875 0.34656 0.37344 0.37969 0.39092 0.39839 0.40490 0.42438 0.43025 0.44288 0.45796 0.47413 0.49330 0.49618 0.50706 0.52117 0.54491 0.55241 0.57520 0.59840 0.73348 0.74223 0.76003 0.77720 0.81357 0.81897 0.83846 0.84766 0.85242 0.86475 0.88114 0.89777 0.89931 0.91387 0.94127 0.94545 0.95290 0.97474 0.98872 0.99740 1.01435 1.01888 1.02894 1.05755 1.07145 1.07338 1.07664 1.08064 1.08414 1.08537 1.08902 1.09272 1.10655 1.11858 1.12311 1.13098 1.14263 1.16735 1.18682 1.18895 1.20137 1.25781 1.27587 1.28346 1.30736 1.36055 1.51952 1.58558 1.64592 1.76042 4.96311 5.03734 5.07854 5.61340 22.48490 22.50155 22.50738 22.52659 22.57132 22.62338 22.62914 22.63150 22.63292 22.67126 31.50510 41.50366 41.51469 41.57350 142.96849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Si O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.540214 -0.601407 -0.581662 -0.588746 -0.296764 -0.918508 -0.331256 -0.345840 -0.195144 -0.217217 -0.212002 -0.660818 -0.655814 -0.655944 -0.625770 0.251034 0.249422 0.205658 0.227042 0.202741 0.171385 0.209256 0.196290 0.193896 0.202199 0.200131 0.195552 0.251955 0.222731 0.225695 0.199769 0.228053 0.230322 0.196527 0.228810 0.227700 0.195734 0.221648 0.188450 0.224678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si O O O N C C C C C C C C C C 1.540214 -0.601407 -0.581662 -0.588746 -0.044809 -0.418052 0.101444 0.028286 0.210402 0.178879 0.183680 -0.012623 -0.000912 -0.003701 0.009005 0.00000 5.27662993e-02 -2.85974265e-01 -6.74191984e-01 1.70229983e+02 8.84600994e-01 1.50133648e+02 3.08953365e+00 -9.07421446e-01 1.32971705e+02 -11.4572 -3.5254 0.0011 0.0014 0.0015 9.8156 16.5475 24.4776 30.3027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8539 23.7597 30.2811 35.2071 36.9542 42.6085 47.8386 66.6381 68.3662 82.6461 96.0513 105.2752 125.0558 131.5820 162.8461 205.5885 216.1381 234.1934 240.3681 245.3664 253.4116 269.3454 280.1966 286.5381 322.1838 380.3387 416.9689 427.2299 471.1586 591.7440 656.3121 676.0581 703.0705 746.0956 778.5438 804.2088 804.9436 808.7575 824.3849 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