Gaussian 09 GINC-KIMIK2124 CBGUSER 000066094 EM64L-G09RevD.01 31-May-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 198.34079999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:33SiSiSiNNNCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;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-24301.inp" -scrdir="/scratch/" chk=000066094.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066094 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 28 28 28 14 14 14 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 27.9769284 27.9769284 27.9769284 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 8 4 6 9 10 5 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.7121 1.7123 1.8904 1.8651 1.7122 1.7122 1.8906 1.8652 1.7123 1.7121 1.865 1.8906 1.0195 1.019 1.0195 1.0942 1.0941 1.0942 1.0947 1.0947 1.0912 1.0942 1.0942 1.094 1.0947 1.0913 1.0946 1.0913 1.0947 1.0946 1.0942 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 4 4 4 6 6 9 5 5 5 6 6 11 1 1 2 1 1 3 2 2 3 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 2 13 13 3 14 14 3 15 15 16 17 18 17 18 18 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 33 110.4843 107.0523 112.6077 107.0483 112.612 106.6451 110.5134 107.0369 112.6037 107.0508 112.6102 106.6323 110.5127 112.6056 107.0355 112.6122 107.0434 106.6375 116.7378 110.0393 110.0331 116.7224 111.9733 111.9803 116.7416 110.0308 110.0359 110.4445 110.4518 110.673 108.3513 108.413 108.433 110.5008 110.4842 112.9134 107.611 107.562 107.5623 110.6848 110.4424 110.4479 108.4172 108.4226 108.3514 110.5022 112.9007 110.4931 107.5646 107.6094 107.5641 112.9087 110.4972 110.5098 107.5503 107.5624 107.6043 110.4408 110.6713 110.4498 108.4148 108.3554 108.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 6 6 9 9 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 6 6 11 11 12 12 5 5 11 11 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 11 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 13 2 13 2 13 3 14 3 14 3 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 13 1 13 1 13 3 15 3 15 3 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 14 1 14 1 14 2 15 2 15 2 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -48.1531 78.1493 -164.3811 -38.0787 78.7288 -154.9688 48.1619 179.0813 164.3924 -64.6882 -78.7176 52.2018 179.4527 -60.7038 59.3893 60.9679 -179.1887 -59.0955 -59.7911 60.0523 -179.8545 57.6723 176.6514 -62.8439 -176.5892 -57.6101 62.8946 -59.4598 59.5194 -179.9759 48.1069 -78.1986 164.3445 38.039 -78.7928 154.9018 -48.059 78.2428 -164.2879 -37.9861 78.8371 -154.8611 -59.2557 60.8193 -179.3411 59.2564 179.3314 -60.829 -179.9922 -59.9172 59.9225 -57.5415 62.9702 -176.5252 176.6854 -62.8029 57.7017 59.5617 -179.9265 -59.4219 -48.1296 -179.0457 78.7736 -52.1425 -164.3572 64.7267 48.0741 -78.2252 -78.8254 154.8753 164.2968 37.9975 -62.9824 57.5128 176.4977 62.7929 -176.7119 -57.727 179.9118 -59.5929 59.392 -60.9522 59.1099 179.203 -179.4589 -59.3968 60.6962 59.7885 179.8506 -60.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 8001 NPrTT= 36897 LenC2= 7580 LenP2D= 22985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00276 0.00725 0.00816 0.00893 0.00903 0.01097 0.01229 0.01237 0.01330 0.02455 0.02897 0.04118 0.05276 0.05608 0.05665 0.05696 0.05859 0.05874 0.05894 0.05922 0.05941 0.06051 0.06078 0.06160 0.06186 0.06216 0.06263 0.06667 0.07272 0.07570 0.08152 0.08527 0.11456 0.12337 0.13192 0.14168 0.14712 0.15776 0.15876 0.15902 0.15975 0.15981 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16018 0.16027 0.16031 0.16039 0.16110 0.16356 0.16608 0.17747 0.17939 0.20085 0.20134 0.20624 0.21548 0.21618 0.21747 0.30100 0.31440 0.33537 0.34033 0.34270 0.34274 0.34279 0.34285 0.34299 0.34314 0.34321 0.34333 0.34336 0.34342 0.34347 0.34352 0.34380 0.34423 0.34458 0.34523 0.34673 0.34764 0.35687 0.39819 0.44421 0.44698 0.47033 RFO step: Lambda=-2.73515164D-07. 1 2 3 0.00202888 0.00000200 0.00000000 0.00001067 0.00001063 0.00001063 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.36747 3.37874 3.61275 3.61179 3.38399 3.38423 3.60387 3.60375 3.37831 3.36572 3.61163 3.61264 1.93599 1.93771 1.93577 2.08931 2.09164 2.08824 2.08964 2.09118 2.08806 2.08835 2.08954 2.08938 2.08916 2.08870 2.08905 2.08792 2.09123 2.08964 2.08928 2.08812 2.09172 1.81244 1.89999 1.99059 1.99275 1.86234 1.90663 1.88063 1.89247 1.92561 1.89358 1.92516 1.94476 1.80772 1.86120 1.99811 1.99527 1.89480 1.90787 2.14978 2.06936 2.05142 2.26134 2.00878 2.01268 2.15054 2.05118 2.06901 1.93591 1.94255 1.92657 1.88322 1.88836 1.88534 1.93220 1.94808 1.92583 1.87872 1.88149 1.89547 1.93442 1.93798 1.93870 1.88711 1.88823 1.87519 1.93743 1.91411 1.93867 1.88667 1.89690 1.88863 1.92515 1.94906 1.93201 1.89515 1.88167 1.87874 1.93738 1.92569 1.94244 1.88804 1.88247 1.88590 -0.11610 2.85104 -2.24542 0.72172 1.90383 -1.41222 -0.73805 2.37233 1.32840 -1.84441 -2.84662 0.26376 3.14145 -1.04478 1.04860 1.12555 -3.06068 -0.96730 -0.95781 1.13915 -3.05066 1.11272 -3.07802 -0.96869 3.10327 -1.08747 1.02186 -1.01758 1.07487 -3.09899 0.77134 -2.19747 2.81761 -0.15120 -1.33133 1.98304 -0.81293 2.15701 -2.85848 0.11146 1.29002 -2.02322 -1.02786 1.06996 -3.12757 1.01009 3.10791 -1.08962 3.13280 -1.05256 1.03309 -1.05510 1.02853 3.11538 -3.13085 -1.04721 1.03964 1.04807 3.13170 -1.06463 0.70663 -2.40369 2.81768 -0.29264 -1.35326 1.81960 0.18051 -2.78778 -1.83743 1.47747 2.31089 -0.65740 -1.03492 1.07418 -3.11600 0.95165 3.06075 -1.12943 3.07938 -1.09470 0.99830 -1.13785 0.95498 3.04841 3.13558 -1.05477 1.03865 0.94846 3.04129 -1.14847 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00003 -0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00017 -0.00013 -0.00002 -0.00001 -0.00043 -0.00032 0.00012 -0.00011 -0.00002 -0.00022 -0.00011 0.00001 -0.00013 -0.00010 -0.00013 -0.00008 0.00002 0.00004 0.00005 -0.00003 0.00015 0.00004 -0.00002 -0.00002 0.00004 0.00010 0.00001 0.00008 -0.00005 0.00001 -0.00004 0.00008 0.00003 -0.00026 -0.00034 0.00026 0.00041 -0.00035 0.00028 -0.00005 -0.00002 -0.00002 -0.00005 0.00007 0.00006 -0.00022 -0.00047 0.00038 0.00012 -0.00014 0.00032 -0.00038 0.00003 0.00051 0.00057 -0.00032 -0.00025 -0.00045 0.00045 0.00014 0.00063 -0.00019 -0.00045 -0.00005 0.00010 -0.00004 0.00049 0.00006 -0.00027 0.00006 -0.00040 0.00004 -0.00021 0.00018 -0.00001 -0.00001 0.00002 0.00004 -0.00024 0.00017 0.00007 -0.00011 0.00017 -0.00006 -0.00050 0.00001 0.00066 0.00006 -0.00026 0.00003 0.00047 -0.00022 -0.00019 -0.00001 -0.00001 -0.00005 -0.00126 -0.00029 -0.00142 -0.00045 -0.00171 -0.00074 0.00061 0.00052 0.00024 0.00015 0.00060 0.00051 -0.00065 -0.00041 -0.00089 -0.00034 -0.00010 -0.00058 -0.00036 -0.00012 -0.00060 -0.00041 0.00002 -0.00007 -0.00081 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0.00020 0.00020 -0.00037 0.00009 0.00009 -0.00049 0.00033 0.00043 0.00031 0.00033 0.00042 0.00030 0.00007 0.00017 0.00005 -0.00013 -0.00007 0.00000 -0.00010 -0.00040 -0.00030 0.00013 0.00003 0.00004 -0.00014 -0.00008 -0.00003 -0.00012 -0.00002 -0.00010 -0.00007 0.00005 0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00006 -0.00001 -0.00007 0.00001 0.00004 -0.00016 -0.00069 0.00072 0.00055 -0.00053 0.00015 0.00031 -0.00005 0.00002 -0.00009 0.00005 -0.00023 -0.00008 -0.00055 0.00032 0.00052 -0.00036 0.00017 -0.00080 0.00030 0.00053 0.00093 -0.00047 -0.00050 -0.00081 0.00051 0.00035 0.00058 -0.00030 -0.00028 -0.00001 0.00007 -0.00005 0.00025 -0.00030 0.00016 -0.00005 0.00001 -0.00007 0.00017 -0.00005 -0.00013 0.00004 -0.00004 0.00001 -0.00028 0.00032 -0.00011 -0.00001 0.00008 0.00000 0.00015 -0.00039 0.00041 -0.00008 -0.00001 -0.00008 0.00052 -0.00027 -0.00026 0.00007 0.00002 -0.00008 -0.00282 -0.00250 -0.00303 -0.00271 -0.00321 -0.00289 0.00204 0.00075 0.00139 0.00010 0.00155 0.00026 -0.00117 -0.00100 -0.00144 -0.00084 -0.00066 -0.00111 -0.00063 -0.00045 -0.00090 -0.00010 -0.00019 -0.00038 -0.00025 -0.00034 -0.00053 0.00018 0.00009 -0.00010 0.00297 0.00266 0.00300 0.00270 0.00270 0.00240 -0.00163 -0.00127 -0.00169 -0.00133 -0.00139 -0.00103 0.00099 0.00112 0.00101 0.00128 0.00141 0.00130 0.00114 0.00128 0.00116 0.00029 0.00030 0.00044 -0.00014 -0.00012 0.00002 0.00009 0.00010 0.00024 -0.00104 0.00026 -0.00074 0.00056 -0.00071 0.00058 0.00071 0.00034 0.00117 0.00079 0.00086 0.00048 0.00035 0.00009 0.00000 0.00018 -0.00008 -0.00017 0.00021 -0.00006 -0.00014 0.00062 0.00087 0.00042 0.00077 0.00102 0.00057 0.00025 0.00050 0.00004 3.36734 3.37867 3.61275 3.61168 3.38359 3.38393 3.60400 3.60378 3.37835 3.36558 3.61155 3.61261 1.93587 1.93770 1.93567 2.08924 2.09169 2.08825 2.08964 2.09123 2.08808 2.08837 2.08952 2.08938 2.08917 2.08871 2.08904 2.08795 2.09130 2.08963 2.08921 2.08813 2.09176 1.81227 1.89930 1.99131 1.99330 1.86181 1.90679 1.88093 1.89242 1.92563 1.89349 1.92522 1.94453 1.80764 1.86065 1.99843 1.99579 1.89444 1.90804 2.14899 2.06966 2.05195 2.26228 2.00831 2.01219 2.14973 2.05169 2.06936 1.93649 1.94224 1.92629 1.88321 1.88842 1.88529 1.93246 1.94778 1.92599 1.87867 1.88150 1.89540 1.93459 1.93793 1.93857 1.88715 1.88819 1.87520 1.93715 1.91443 1.93856 1.88665 1.89699 1.88863 1.92530 1.94867 1.93242 1.89507 1.88166 1.87866 1.93790 1.92542 1.94218 1.88812 1.88250 1.88581 -0.11892 2.84854 -2.24845 0.71901 1.90062 -1.41511 -0.73601 2.37308 1.32979 -1.84431 -2.84507 0.26402 3.14028 -1.04577 1.04716 1.12471 -3.06134 -0.96841 -0.95844 1.13869 -3.05156 1.11261 -3.07821 -0.96907 3.10301 -1.08781 1.02133 -1.01740 1.07496 -3.09908 0.77431 -2.19481 2.82061 -0.14850 -1.32863 1.98544 -0.81457 2.15574 -2.86018 0.11013 1.28863 -2.02425 -1.02687 1.07109 -3.12656 1.01137 3.10933 -1.08832 3.13394 -1.05128 1.03425 -1.05481 1.02883 3.11582 -3.13099 -1.04734 1.03965 1.04816 3.13181 -1.06439 0.70560 -2.40343 2.81695 -0.29208 -1.35398 1.82018 0.18122 -2.78745 -1.83625 1.47827 2.31175 -0.65692 -1.03458 1.07427 -3.11601 0.95183 3.06067 -1.12960 3.07958 -1.09476 0.99815 -1.13723 0.95585 3.04883 3.13636 -1.05375 1.03922 0.94870 3.04178 -1.14843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000018 0.008651 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.517281e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 8 4 6 9 10 5 6 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.782 1.788 1.9118 1.9113 1.7907 1.7909 1.9071 1.907 1.7877 1.7811 1.9112 1.9117 1.0245 1.0254 1.0244 1.1056 1.1068 1.105 1.1058 1.1066 1.105 1.1051 1.1057 1.1057 1.1055 1.1053 1.1055 1.1049 1.1066 1.1058 1.1056 1.105 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 4 4 4 6 6 9 5 5 5 6 6 11 1 1 2 1 1 3 2 2 3 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 2 13 13 3 14 14 3 15 15 16 17 18 17 18 18 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 33 103.8451 108.8615 114.0522 114.1762 106.7045 109.2421 107.7519 108.4306 110.3291 108.4941 110.3037 111.4265 103.575 106.639 114.4833 114.3204 108.5641 109.3128 123.1735 118.5655 117.5376 129.5655 115.0947 115.3182 123.2169 117.524 118.5455 110.9194 111.2999 110.3845 107.9008 108.195 108.0218 110.707 111.6169 110.3419 107.6425 107.8013 108.6026 110.8339 111.0382 111.0796 108.1236 108.1874 107.4404 111.0067 109.6704 111.0776 108.0981 108.6845 108.2107 110.3031 111.673 110.6959 108.5841 107.8118 107.644 111.0038 110.3338 111.2938 108.1769 107.8578 108.0539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 6 6 9 9 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 6 6 11 11 12 12 5 5 11 11 12 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 11 11 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 13 2 13 2 13 3 14 3 14 3 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 13 1 13 1 13 3 15 3 15 3 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 14 1 14 1 14 2 15 2 15 2 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -6.6521 163.3524 -128.6528 41.3516 109.0813 -80.9143 -42.2874 135.9243 76.1115 -105.6768 -163.0993 15.1125 179.9918 -59.8615 60.0803 64.4892 -175.364 -55.4222 -54.8785 65.2682 -174.79 63.754 -176.3575 -55.5021 177.8042 -62.3073 58.5482 -58.3029 61.5856 -177.559 44.1947 -125.9058 161.4373 -8.6633 -76.2798 113.6197 -46.5777 123.5875 -163.779 6.3861 73.9127 -115.9221 -58.8921 61.3045 -179.1966 57.8738 178.0704 -62.4307 179.4962 -60.3073 59.1916 -60.4527 58.9307 178.4984 -179.3843 -60.0009 59.5668 60.05 179.4334 -60.9989 40.4871 -137.7213 161.4414 -16.7671 -77.5362 104.2554 10.3423 -159.7281 -105.2767 84.6529 132.4041 -37.6663 -59.2967 61.5461 -178.5339 54.5254 175.3683 -64.7117 176.4353 -62.7218 57.1982 -65.1938 54.7164 174.6609 179.6557 -60.4341 59.5104 54.3427 174.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.34079999999994 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:33SiSiSiNNNCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915599 0.000000 2.915576 2.915652 0.000000 1.712105 1.712201 3.336779 0.000000 1.712305 3.336927 1.712257 2.813388 0.000000 3.337150 1.712158 1.712139 2.813842 2.813861 0.000000 1.890426 4.488860 4.488899 2.898835 2.898918 4.940185 0.000000 1.865137 3.809206 3.809085 2.977446 2.977682 4.416803 3.012040 0.000000 4.488675 1.890611 4.488744 2.898778 4.939201 2.899003 5.684929 5.530418 0.000000 3.809919 1.865171 3.810633 2.977483 4.418392 2.977561 5.530603 3.784460 3.011966 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0.16982 -0.62995 0.10096 0.29189 -0.23529 -0.10972 -0.36498 -0.24542 -0.30492 -0.11805 0.23943 0.26639 0.02586 -0.21182 0.35595 0.45924 0.23298 -0.14680 -0.23885 -0.64450 -0.55180 -0.60107 -0.46853 -0.27672 -0.70623 0.10496 -0.10927 0.29615 0.77168 -0.51832 0.55041 -0.27076 -0.63706 0.45291 1.09773 -0.68117 1.30069 0.04987 0.16066 0.22321 -0.14656 1.04882 0.07691 0.01977 0.31703 -0.21949 0.08438 -0.41779 -0.02887 0.05209 0.06215 0.10787 0.27561 -0.08930 -0.00681 -0.00740 0.22106 0.04045 -0.09887 -0.04243 -0.00705 0.07416 -0.02295 -0.08874 -0.04403 0.05805 0.00672 0.00371 0.02086 0.01300 -0.01495 0.02350 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74950 1.22062 0.89553 1.08598 0.79436 0.17329 1.97443 1.97562 1.97752 0.01204 0.01016 0.00905 0.39329 0.43819 0.46672 0.09045 0.13712 0.19253 0.74950 1.22062 0.89550 1.08595 0.79527 0.18785 1.97539 1.97464 1.97776 0.01054 0.01162 0.00881 0.42897 0.40539 0.46894 0.13439 0.10502 0.21829 0.74950 1.22062 0.89553 1.08598 0.79446 0.17283 1.97518 1.97486 1.97752 0.01067 0.01152 0.00905 0.42550 0.40600 0.46679 0.12541 0.10168 0.19220 1.15922 0.83113 0.79435 0.96275 1.08656 1.07014 0.98016 0.47536 0.39740 0.34621 1.15924 0.83111 0.79448 0.95874 0.97463 1.02703 1.13120 0.30248 0.34999 0.58264 1.15922 0.83113 0.79434 0.96283 1.04429 1.11217 0.98040 0.36004 0.51262 0.34671 1.17413 0.81440 0.70599 0.80266 0.90762 0.94658 0.92139 0.23605 0.27237 0.24644 1.17411 0.81433 0.70541 0.81541 0.91399 0.91397 0.95891 0.22265 0.21496 0.27268 1.17412 0.81443 0.70518 0.80789 0.93824 0.92228 0.91737 0.26793 0.25462 0.23590 1.17410 0.81436 0.70665 0.82022 0.91590 0.92034 0.95214 0.21805 0.21933 0.26941 1.17411 0.81433 0.70539 0.81553 0.90993 0.91807 0.95894 0.20799 0.22964 0.27268 1.17413 0.81440 0.70599 0.80263 0.93371 0.92042 0.92138 0.26612 0.24236 0.24649 0.49200 0.17310 0.49447 0.18763 0.49199 0.17304 0.50840 0.26380 0.50704 0.25263 0.50749 0.25551 0.50505 0.23950 0.50658 0.26062 0.51117 0.25859 0.50914 0.27017 0.50662 0.24450 0.50668 0.24444 0.50508 0.24435 0.51159 0.26143 0.50511 0.24429 0.51114 0.25867 0.50655 0.26074 0.50510 0.23945 0.50841 0.26377 0.50750 0.25553 0.50705 0.25267 0.7480 0.3975 -0.0738 0.8502 -97.5315 -101.8325 -97.1743 3.1895 -3.1269 -1.6647 1.3146 -2.9864 1.6718 3.1895 -3.1269 -1.6647 10.5298 1.4897 17.2894 2.9541 5.6854 -8.3847 -9.5478 -5.0657 -4.2715 -3.0191 -1698.5578 -1744.2445 -827.5937 28.7920 0.0998 5.3531 -12.1062 -5.5181 -2.8771 -567.5197 -440.8201 -430.4543 11.2875 -1.6165 -7.5530 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 0 198.34079999999994 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:33SiSiSiNNNCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142342 0.000000 3.234913 3.142286 0.000000 1.781986 1.790728 3.550794 0.000000 1.787953 3.203957 1.787726 2.810179 0.000000 3.529011 1.790856 1.781062 2.892997 2.804078 0.000000 1.911786 4.508937 4.189105 3.005512 3.106686 4.604311 0.000000 1.911276 4.420462 4.707557 3.099145 2.968879 5.118419 3.117097 0.000000 4.686463 1.907087 4.693968 3.000513 5.012898 3.001810 5.656287 5.982031 0.000000 3.988810 1.907025 3.961714 3.035827 3.780739 3.035463 5.750008 4.555795 3.151329 0.000000 4.701687 4.387454 1.911191 5.107011 2.967371 3.102997 5.863219 5.713118 5.958762 4.468987 0.000000 4.209699 4.533527 1.911729 4.672067 3.111818 2.999149 4.321829 5.868563 5.695939 5.738179 3.118347 0.000000 2.443546 2.439800 4.467860 1.024482 3.755637 3.667408 3.160725 3.559123 3.011733 3.727131 6.097147 5.378365 0.000000 2.409008 4.002300 2.411483 3.630853 1.025393 3.636401 3.716758 2.935361 5.876407 4.172142 2.941806 3.713724 4.573090 0.000000 4.425135 2.439673 2.442368 3.653129 3.741708 1.024366 5.267305 6.094257 3.010461 3.742445 3.591666 3.130812 4.268417 4.577228 0.000000 2.527195 5.407345 4.581129 3.962666 3.392701 5.337467 1.105614 3.286506 6.689294 6.491141 6.066872 4.558429 4.205813 3.750524 6.028125 0.000000 2.533250 4.921189 5.155232 3.242301 4.044245 5.315609 1.106849 3.380555 5.818733 6.174948 6.865306 5.320865 3.052292 4.647514 5.940173 1.788793 0.000000 2.519481 4.461279 3.918078 3.229077 3.315158 4.260132 1.105049 4.076393 5.429143 5.953021 5.714929 3.662285 3.372930 4.079925 4.746752 1.790673 1.789710 0.000000 2.523956 4.898134 5.612786 3.376587 3.933648 5.822282 3.311256 1.105792 6.217005 5.111816 6.748703 6.675951 3.522488 4.014337 6.751397 3.546995 3.200867 4.343500 0.000000 2.536907 5.309378 5.007158 4.039950 3.221597 5.746412 3.353462 1.106604 6.954996 5.420083 5.846774 6.006060 4.538113 2.914936 6.723745 3.145468 3.730636 4.341743 1.785800 0.000000 2.518364 4.277115 4.810159 3.307884 3.169655 5.109558 4.077520 1.104953 5.890262 3.953464 5.544866 6.248655 3.870760 2.997368 6.116947 4.316422 4.373150 4.942603 1.786275 1.795999 0.000000 4.823079 2.521382 4.837191 3.217979 5.248739 3.211251 5.423006 6.315475 1.105106 4.106802 6.307946 5.476095 3.054545 6.202027 3.029552 6.484151 5.533279 5.025884 6.499440 7.243149 6.406774 0.000000 5.016078 2.524614 5.566967 3.241224 5.612821 3.962588 6.007634 6.052129 1.105739 3.377217 6.815677 6.652611 3.006826 6.423851 4.088703 7.064223 5.994491 5.924863 6.118426 7.099827 5.908771 1.790012 0.000000 5.562551 2.525117 5.023831 3.962019 5.616009 3.252698 6.611736 6.847538 1.105655 3.368704 6.028823 6.039353 4.089418 6.429510 3.030438 7.610992 6.855344 6.325049 7.164872 7.794310 6.652620 1.790666 1.782686 0.000000 4.356592 2.523985 4.949970 3.276256 4.518450 3.988359 6.100590 4.610318 3.374523 1.105536 5.525900 6.690479 3.740602 4.871929 4.666296 6.874877 6.351728 6.421894 4.963469 5.565740 3.924202 4.384771 3.228502 3.678904 0.000000 3.676657 2.505481 3.651243 3.242835 3.216469 3.251012 5.548090 3.999025 4.096972 1.105292 3.915123 5.532417 4.087828 3.371762 4.112727 6.131449 6.082157 5.860466 4.717843 4.722880 3.294490 4.951645 4.376426 4.374370 1.789709 0.000000 4.967198 2.524908 4.309822 3.989029 4.506639 3.269772 6.685108 5.609769 3.383427 1.105478 4.497870 6.058985 4.657256 4.863439 3.759887 7.422341 7.161970 6.779662 6.207006 6.420828 4.973468 4.388187 3.704114 3.229111 1.796479 1.790937 0.000000 4.800158 4.220534 2.517704 5.070570 3.173553 3.305321 6.241397 5.555337 5.836893 3.840341 1.104881 4.077606 6.080637 3.021197 3.902138 6.501145 7.170730 6.237504 6.586834 5.765793 5.178215 6.368753 6.588513 5.855985 4.858793 3.189239 3.787855 0.000000 5.001302 5.277035 2.537608 5.736420 3.214335 4.042555 6.017442 5.829597 6.935033 5.328240 1.106634 3.365559 6.730710 2.905886 4.566192 6.017992 7.072562 5.932726 6.908449 5.751786 5.724493 7.242665 7.763592 7.079151 6.331589 4.627191 5.448309 1.795756 0.000000 5.608752 4.874357 2.523724 5.821586 3.932486 3.388816 6.663456 6.752567 6.204812 5.029157 1.105787 3.303443 6.769075 4.019399 3.571097 6.913077 7.661602 6.370523 7.762597 6.924246 6.586617 6.504020 7.144935 6.105384 6.124645 4.641516 4.849691 1.786332 1.785837 0.000000 4.616725 5.431498 2.528284 5.410614 3.405737 3.958165 4.594419 6.076387 6.728333 6.474942 3.285142 1.105602 6.145374 3.750862 4.181109 4.563323 5.654650 4.034617 6.934486 6.010985 6.501365 6.538959 7.651952 7.092942 7.425641 6.110148 6.824758 4.318945 3.156718 3.529256 0.000000 3.939783 4.506696 2.518689 4.350704 3.315718 3.223825 3.650153 5.716447 5.493367 5.969555 4.076445 1.104987 4.890237 4.068978 3.329565 3.972940 4.561654 2.810937 6.381938 5.906147 6.247777 5.101994 6.393364 5.979900 6.817802 5.867842 6.411603 4.941781 4.348503 4.338450 1.790408 0.000000 5.167769 4.935043 2.533144 5.372964 4.047525 3.232009 5.308202 6.869951 5.849426 6.147296 3.386662 1.106889 6.042961 4.647755 3.022436 5.610658 6.251849 4.554008 7.670498 7.063517 7.180695 5.580146 6.887059 6.017063 7.148236 6.054730 6.291952 4.372750 3.753034 3.198829 1.788328 1.790057 0.000000 0.6001247 0.5886638 0.4130127 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 36897 LenC2= 7501 LenP2D= 22456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1272.34284226711 -1272.61889127815 -0.276049011039 -1273.03484505837 -0.415953780221 -1273.04310997521 -0.008264916846 -1273.05091780016 -0.007807824952 -1273.05105144473 -0.000133644568 -1273.05105662843 -0.000005183701 -1273.05105790040 -0.000001271970 -1273.05091867338 0.000139227020 -1273.05091934635 -0.000000672962 -1273.05091930792 0.000000038423 -1273.05091940989 -0.000000101970 -1273.05091941240 -0.000000002507 -1273.05091941255 -0.000000000146 -1273.05091941256 -0.000000000018 -1273.05091941254 0.000000000029 -1273.05091941 16 1.269556002451e+03 -5.373253125150e+03 1.648871693951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94268834e-01 1.56389766e-01 -2.90360466e-02 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 14 14 14 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006291536 0.078486111 0.003131763 -0.073150618 -0.038581444 -0.013866800 0.061332077 -0.049203821 0.003073222 -0.008926837 0.008976569 0.013093309 0.019242043 0.010187743 -0.003632692 0.002536140 -0.012374006 0.013234675 -0.001416181 -0.001894350 -0.002471574 -0.002459568 -0.001506461 -0.009676799 0.002809107 0.001561523 -0.000709396 0.004010547 0.002213653 -0.008111530 -0.002585033 -0.001151192 -0.009707123 -0.002351101 -0.000103167 -0.002447440 -0.010839896 0.007758750 0.008009262 0.011785602 0.006188939 0.008066673 0.000389569 -0.013326831 0.008073417 0.006044247 0.005183970 0.000093776 -0.005216983 0.005192072 -0.001034601 0.000933561 -0.000859811 0.007185290 -0.005506376 0.003687771 -0.000869339 0.006473199 0.003634355 -0.001289259 -0.000069116 -0.005675075 -0.007337479 -0.000802104 -0.000449297 0.009025671 -0.005951559 0.002948134 -0.000546293 -0.000905563 -0.006667017 -0.000566549 -0.005017596 0.004177293 0.000140811 0.004689208 0.002346164 -0.007911869 0.000621935 -0.006587563 0.000111453 -0.004794673 0.003043249 -0.007182951 0.006629366 0.003321354 -0.001262970 -0.000064125 -0.006707995 -0.000823543 0.007655639 0.002140749 0.000082062 -0.000191828 0.001246869 0.007204227 0.001388454 -0.007207238 -0.001077404 0.078486111 0.015144151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.11659184266 -1273.11660961646 -0.000017773805 -1273.11660786570 0.000001750763 -1273.11661065329 -0.000002787589 -1273.11661066696 -0.000000013675 -1273.11661066780 -0.000000000839 -1273.11661066788 -0.000000000078 -1273.11661066790 -0.000000000021 -1273.11661067 8 1.267881506301e+03 -5.275507422736e+03 1.601434699613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.459111 -65.459062 -65.457385 -13.949976 -13.941572 -13.941169 -9.867856 -9.863020 -9.862922 -9.861995 -9.861517 -9.855401 -5.076189 -5.076108 -5.074237 -3.487998 -3.487924 -3.486730 -3.486657 -3.485644 -3.485496 -3.485405 -3.485305 -3.483465 -0.754142 -0.719272 -0.716950 -0.624873 -0.624380 -0.617025 -0.603881 -0.602603 -0.601232 -0.452589 -0.451270 -0.444280 -0.372322 -0.370434 -0.367359 -0.362687 -0.355289 -0.352717 -0.347323 -0.346160 -0.340197 -0.338272 -0.337340 -0.336962 -0.335767 -0.331773 -0.327167 -0.307042 -0.283937 -0.271961 -0.268688 -0.262642 -0.259323 -0.196797 -0.185938 -0.175057 0.040832 0.047367 0.053177 0.072595 0.077215 0.080840 0.085249 0.095942 0.098099 0.110499 0.118150 0.127265 0.132998 0.138282 0.142970 0.147900 0.149812 0.151934 0.154912 0.168367 0.174840 0.177503 0.180179 0.181403 0.186713 0.190606 0.197819 0.201990 0.206497 0.214797 0.220448 0.221759 0.230037 0.248655 0.266009 0.266944 0.277016 0.281567 0.283149 0.293288 0.294285 0.296257 0.296503 0.316088 0.318071 0.322003 0.342948 0.350487 0.369080 0.388762 0.397940 0.415711 0.461114 0.477088 0.481514 0.492296 0.503028 0.510991 0.526272 0.543613 0.549471 0.573990 0.605394 0.642154 0.698826 0.702282 0.710057 0.765938 0.785044 0.812612 0.839970 0.856818 0.876101 0.887295 0.897179 0.904716 0.943606 0.947505 0.982858 0.992387 1.004772 1.025150 1.042770 1.050449 1.066397 1.079577 1.085015 1.093297 1.102234 1.110827 1.116771 1.129645 1.132386 1.139081 1.147982 1.165533 1.181583 1.197917 1.219182 1.296089 1.316213 1.436265 4.929527 4.951798 4.957334 4.996556 5.021842 5.024747 5.031727 5.045333 5.138145 5.539584 5.572105 5.591073 22.596741 22.601974 22.606193 22.609767 22.633230 22.633950 31.483122 31.504726 31.550133 142.872267 142.911517 142.930312 92.156487 92.156496 92.156588 22.049671 22.049149 22.049147 15.955911 15.955757 15.955729 15.955726 15.955732 15.955656 13.062326 13.062376 13.062731 12.097823 12.097836 12.097046 12.097349 12.098823 12.101053 12.101207 12.097214 12.101572 1.809988 1.935812 1.935379 1.333129 1.335353 1.350302 1.310797 1.320333 1.318042 1.369649 1.616048 1.617462 1.199364 1.291594 1.266109 1.049129 0.944624 0.960404 0.977887 1.021261 1.001392 0.999209 1.030253 0.984323 1.145130 1.036892 1.178713 1.488722 1.326749 1.548400 1.407088 1.361815 1.424861 1.522248 1.504380 1.588511 1.432938 1.518689 1.520813 1.119022 1.261620 1.132189 1.158261 1.213146 1.282535 1.149239 1.245640 1.475832 1.187568 0.892884 1.406438 0.894024 0.878831 0.974908 1.765562 1.022068 1.428680 1.194800 1.222963 1.202627 1.242977 1.097625 1.338010 1.214962 1.285295 1.272656 1.220935 1.292080 1.172597 1.433065 1.503710 1.513881 1.461491 1.366548 1.473156 1.562030 1.751099 1.874285 1.713811 1.495478 1.623867 1.491807 1.427734 1.497852 1.204716 1.314367 1.225656 2.084750 2.296675 2.473145 2.440896 2.177383 2.774333 2.267767 2.572321 2.352894 2.698890 2.316239 2.148758 2.270588 2.332167 2.274399 2.405852 2.610659 2.450024 2.570118 2.535347 2.963923 2.965439 2.912761 2.883360 3.088707 3.090808 3.078372 2.790562 2.646371 2.980483 2.803408 2.762558 2.766549 2.605029 2.734503 2.794404 2.580539 2.660063 2.654922 2.690209 2.649127 2.642696 2.678799 2.676456 2.704654 2.605340 2.534063 2.682085 3.149183 3.303488 3.644010 9.663179 9.656993 9.677424 9.679544 9.713351 9.738399 9.834089 9.740895 9.960684 21.989597 22.063435 21.971166 57.394950 57.396915 57.396736 57.393716 57.392051 57.392842 80.072548 80.071276 80.075287 369.767583 369.812465 369.832680 1.267881506301D+03 PT3580.700S 2017-05-31T01:39:38.000+02:00 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 Si Si Si N N N 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 1.403609 1.345535 1.404704 -1.103261 -1.111526 -1.103734 -1.027618 -1.006401 -1.037950 -1.010505 -1.006622 -1.027626 0.334902 0.317903 0.334970 0.227799 0.240325 0.236991 0.255450 0.232798 0.230247 0.220686 0.248880 0.248879 0.250571 0.226978 0.250593 0.230188 0.232710 0.255445 0.227829 0.236967 0.240281 0.00000 -13.94117 -9.86786 -9.86302 -9.86292 -9.86200 -9.86152 -9.85540 -5.07619 -5.07611 -5.07424 -3.48800 -3.48792 -3.48673 -3.48666 -3.48564 -3.48550 -3.48540 -3.48531 -3.48346 -0.75414 -0.71927 -0.71695 -0.62487 -0.62438 -0.61703 -0.60388 -0.60260 -0.60123 -0.45259 -0.45127 -0.44428 -0.37232 -0.37043 -0.36736 -0.36269 -0.35529 -0.35272 -0.34732 -0.34616 -0.34020 -0.33827 -0.33734 -0.33696 -0.33577 -0.33177 -0.32717 -0.30704 -0.28394 -0.27196 -0.26869 -0.26264 -0.25932 -0.19680 -0.18594 -0.17506 0.04083 0.04737 0.05318 0.07260 0.07722 0.08084 0.08525 0.09594 0.09810 0.11050 0.11815 0.12727 0.13300 0.13828 0.14297 0.14790 0.14981 0.15193 0.15491 0.16837 0.17484 0.17750 0.18018 0.18140 0.18671 0.19061 0.19782 0.20199 0.20650 0.21480 0.22045 0.22176 0.23004 0.24865 0.26601 0.26694 0.27702 0.28157 0.28315 0.29329 0.29429 0.29626 0.29650 0.31609 0.31807 0.32200 0.34295 0.35049 0.36908 0.38876 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74950 1.22065 0.89552 1.08678 0.80286 0.16872 1.97181 1.97369 1.97628 0.01316 0.01151 0.00992 0.37430 0.41421 0.45076 0.10106 0.06250 0.11765 0.74950 1.22065 0.89541 1.08719 0.80134 0.17449 1.97288 1.97202 1.97675 0.01212 0.01300 0.00969 0.40025 0.37870 0.45568 0.07514 0.08914 0.15750 0.74950 1.22065 0.89553 1.08676 0.80292 0.16854 1.97369 1.97185 1.97626 0.01166 0.01297 0.00993 0.41016 0.37916 0.45038 0.06851 0.09751 0.11421 1.15924 0.83134 0.78391 0.93910 1.01235 0.99450 1.08694 0.44068 0.44032 0.52898 1.15925 0.83137 0.78452 0.94496 1.07068 1.01615 1.00449 0.53602 0.47943 0.43360 1.15924 0.83135 0.78379 0.93940 0.99062 1.03060 1.07301 0.44612 0.45446 0.51110 1.17418 0.81441 0.70427 0.82625 0.90484 0.91478 0.93021 0.23878 0.24487 0.27686 1.17418 0.81442 0.70397 0.82706 0.90227 0.92372 0.92595 0.23756 0.26400 0.27366 1.17416 0.81446 0.70336 0.83175 0.92677 0.91049 0.91968 0.27776 0.25994 0.25906 1.17418 0.81440 0.70512 0.82275 0.90680 0.90520 0.93846 0.23379 0.22536 0.29415 1.17418 0.81442 0.70394 0.82752 0.91258 0.91293 0.92643 0.23651 0.26329 0.27426 1.17418 0.81441 0.70420 0.82679 0.92013 0.90066 0.92935 0.25911 0.22709 0.27583 0.48991 0.19763 0.48978 0.17993 0.48979 0.19627 0.50289 0.26704 0.50295 0.27149 0.50307 0.25619 0.50297 0.26216 0.50287 0.27016 0.50276 0.25222 0.50295 0.25325 0.50290 0.25664 0.50289 0.25624 0.50331 0.26729 0.50280 0.25407 0.50331 0.26725 0.50281 0.25171 0.50289 0.27042 0.50293 0.26233 0.50287 0.26640 0.50309 0.25585 0.50291 0.27114 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 Si Si Si N N N 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 1.599145 1.558532 1.599807 -1.217351 -1.260455 -1.219689 -1.029435 -1.046803 -1.077439 -1.020203 -1.046039 -1.031748 0.312458 0.330286 0.313947 0.230076 0.225557 0.240739 0.234869 0.226964 0.245025 0.243801 0.240455 0.240866 0.229400 0.243137 0.229444 0.245476 0.226691 0.234741 0.230733 0.241061 0.225952 0.00000 1.92970792e-03 6.58278505e-03 1.64379361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0049 0.0167 0.4178 0.4182 -95.4453 -95.0513 -98.7128 -0.5459 -3.9441 -2.1750 0.9578 1.3519 -2.3097 -0.5459 -3.9441 -2.1750 -2.9466 -6.9714 28.7093 -1.7831 4.9985 7.4842 1.6101 0.1726 19.4407 -8.5333 -1854.2279 -1865.0246 -892.5006 -0.4515 -34.2434 -0.4788 -24.1276 -33.8968 -21.6695 -619.0335 -475.4343 -481.2522 -1.7839 -11.9984 3.8359 0 -1273.1166107 7.311E-9 3.162E-5 0.7120999,1.0050722,-1.7171721,-0.4058931,-2.9323067,-1.6170734 C01 [X(C6H21N3Si3)] 0.0019297 0.0065828 0.1643794 @ -0.000012139 -0.000001203 -0.000117749 0.000137739 0.000099481 -0.000006415 -0.000016268 -0.000013558 -0.000084664 -0.000062351 0.000006735 0.000052642 0.000031914 0.000029050 0.000051811 -0.000046194 -0.000029203 0.000069782 -0.000007240 -0.000002752 0.000012600 -0.000057604 -0.000044263 -0.000028827 0.000002215 0.000015450 0.000021139 -0.000004518 0.000003855 -0.000026936 -0.000056643 -0.000027296 -0.000002439 0.000010172 0.000035638 0.000007357 0.000046984 -0.000037184 0.000049646 -0.000025314 -0.000018863 0.000013845 -0.000003614 -0.000025236 -0.000051978 -0.000000713 -0.000002586 0.000010308 -0.000006565 0.000004520 -0.000006897 -0.000008963 0.000013610 -0.000004604 0.000020821 0.000006938 0.000010742 0.000018936 -0.000004422 0.000006842 0.000020313 0.000012212 0.000005015 -0.000015535 -0.000003392 0.000006043 0.000002078 -0.000009374 -0.000015812 0.000010482 -0.000003826 0.000004272 -0.000000704 -0.000001416 0.000010605 -0.000015104 -0.000011012 0.000005890 0.000002056 -0.000000832 0.000010648 0.000021791 0.000000246 -0.000009617 0.000007466 0.000023517 0.000003246 0.000019343 0.000007758 0.000003595 -0.000005796 -0.000005114 0.000009244 -0.000005793 -0.000012854 -0.000006735 -0.000001253 -0.000004623 -0.000002602 198.34079999999994 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:33SiSiSiNNNCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000066094 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C6H21N3Si3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.34079999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:33SiSiSiNNNCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;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-17214.inp" -scrdir="/scratch/" chk=000066094-Freq.chk nprocshared=8 mem=31GB #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 000066094 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 28 28 28 14 14 14 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 27.9769284 27.9769284 27.9769284 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000054 0.057053 0.021287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.479242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.0745694128 186 408 186 60 60 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 33 33 33 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 0 198.34079999999994 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:33SiSiSiNNNCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142342 0.000000 3.234913 3.142286 0.000000 1.781985 1.790729 3.550795 0.000000 1.787953 3.203957 1.787726 2.810180 0.000000 3.529011 1.790856 1.781061 2.892998 2.804078 0.000000 1.911787 4.508938 4.189106 3.005512 3.106686 4.604312 0.000000 1.911276 4.420463 4.707557 3.099144 2.968879 5.118420 3.117097 0.000000 4.686463 1.907087 4.693968 3.000514 5.012898 3.001810 5.656288 5.982032 0.000000 3.988809 1.907025 3.961714 3.035827 3.780739 3.035464 5.750008 4.555795 3.151329 0.000000 4.701687 4.387453 1.911191 5.107012 2.967371 3.102996 5.863219 5.713118 5.958762 4.468988 0.000000 4.209699 4.533527 1.911728 4.672068 3.111818 2.999149 4.321829 5.868564 5.695939 5.738179 3.118347 0.000000 2.443545 2.439801 4.467860 1.024482 3.755638 3.667409 3.160726 3.559123 3.011733 3.727131 6.097147 5.378366 0.000000 2.409008 4.002300 2.411484 3.630853 1.025394 3.636401 3.716759 2.935361 5.876407 4.172142 2.941807 3.713724 4.573091 0.000000 4.425134 2.439672 2.442368 3.653129 3.741708 1.024366 5.267306 6.094258 3.010460 3.742445 3.591665 3.130813 4.268418 4.577229 0.000000 2.527195 5.407345 4.581128 3.962666 3.392701 5.337467 1.105613 3.286506 6.689294 6.491141 6.066872 4.558429 4.205813 3.750525 6.028125 0.000000 2.533250 4.921189 5.155231 3.242301 4.044245 5.315609 1.106849 3.380554 5.818734 6.174948 6.865306 5.320865 3.052293 4.647514 5.940174 1.788792 0.000000 2.519481 4.461279 3.918077 3.229077 3.315157 4.260132 1.105049 4.076392 5.429143 5.953021 5.714929 3.662284 3.372930 4.079925 4.746752 1.790672 1.789710 0.000000 2.523956 4.898134 5.612786 3.376586 3.933648 5.822282 3.311257 1.105792 6.217005 5.111815 6.748703 6.675951 3.522487 4.014337 6.751396 3.546996 3.200867 4.343500 0.000000 2.536907 5.309379 5.007158 4.039950 3.221597 5.746412 3.353462 1.106604 6.954996 5.420083 5.846774 6.006061 4.538113 2.914935 6.723744 3.145468 3.730636 4.341743 1.785801 0.000000 2.518364 4.277115 4.810159 3.307883 3.169655 5.109559 4.077521 1.104953 5.890262 3.953463 5.544867 6.248655 3.870759 2.997368 6.116947 4.316423 4.373150 4.942603 1.786274 1.795999 0.000000 4.823079 2.521382 4.837191 3.217980 5.248739 3.211251 5.423007 6.315475 1.105106 4.106802 6.307945 5.476094 3.054545 6.202027 3.029552 6.484150 5.533279 5.025884 6.499440 7.243149 6.406774 0.000000 5.016078 2.524614 5.566967 3.241224 5.612821 3.962589 6.007635 6.052130 1.105739 3.377217 6.815677 6.652611 3.006827 6.423851 4.088703 7.064223 5.994491 5.924863 6.118425 7.099827 5.908771 1.790012 0.000000 5.562551 2.525117 5.023831 3.962020 5.616009 3.252698 6.611737 6.847539 1.105655 3.368705 6.028823 6.039353 4.089419 6.429511 3.030437 7.610992 6.855345 6.325049 7.164872 7.794310 6.652621 1.790666 1.782686 0.000000 4.356592 2.523985 4.949970 3.276256 4.518450 3.988359 6.100591 4.610319 3.374523 1.105535 5.525900 6.690479 3.740602 4.871928 4.666296 6.874877 6.351728 6.421894 4.963468 5.565740 3.924202 4.384771 3.228502 3.678905 0.000000 3.676656 2.505480 3.651244 3.242835 3.216469 3.251012 5.548090 3.999025 4.096972 1.105292 3.915123 5.532417 4.087828 3.371762 4.112726 6.131448 6.082156 5.860465 4.717841 4.722879 3.294490 4.951645 4.376426 4.374370 1.789709 0.000000 4.967197 2.524907 4.309822 3.989029 4.506639 3.269772 6.685108 5.609769 3.383427 1.105478 4.497870 6.058984 4.657255 4.863439 3.759886 7.422341 7.161970 6.779662 6.207005 6.420828 4.973468 4.388187 3.704114 3.229111 1.796479 1.790937 0.000000 4.800158 4.220533 2.517704 5.070570 3.173553 3.305320 6.241397 5.555337 5.836893 3.840341 1.104882 4.077606 6.080637 3.021197 3.902137 6.501145 7.170730 6.237503 6.586833 5.765793 5.178215 6.368753 6.588513 5.855985 4.858792 3.189239 3.787854 0.000000 5.001302 5.277035 2.537608 5.736421 3.214335 4.042555 6.017443 5.829597 6.935033 5.328241 1.106634 3.365560 6.730711 2.905886 4.566192 6.017992 7.072562 5.932726 6.908450 5.751786 5.724493 7.242665 7.763592 7.079151 6.331589 4.627191 5.448309 1.795756 0.000000 5.608752 4.874357 2.523723 5.821586 3.932485 3.388816 6.663456 6.752567 6.204812 5.029158 1.105787 3.303443 6.769075 4.019399 3.571097 6.913076 7.661602 6.370522 7.762596 6.924246 6.586617 6.504019 7.144935 6.105384 6.124645 4.641516 4.849690 1.786332 1.785837 0.000000 4.616725 5.431498 2.528284 5.410615 3.405737 3.958165 4.594420 6.076387 6.728333 6.474942 3.285142 1.105603 6.145375 3.750863 4.181109 4.563323 5.654650 4.034617 6.934487 6.010985 6.501365 6.538959 7.651953 7.092942 7.425641 6.110148 6.824757 4.318945 3.156718 3.529255 0.000000 3.939782 4.506695 2.518689 4.350704 3.315718 3.223824 3.650152 5.716447 5.493367 5.969556 4.076445 1.104987 4.890237 4.068979 3.329566 3.972939 4.561654 2.810936 6.381938 5.906147 6.247776 5.101993 6.393364 5.979900 6.817802 5.867841 6.411602 4.941781 4.348503 4.338450 1.790409 0.000000 5.167770 4.935044 2.533144 5.372965 4.047526 3.232009 5.308203 6.869952 5.849427 6.147297 3.386662 1.106889 6.042962 4.647756 3.022437 5.610658 6.251850 4.554008 7.670498 7.063518 7.180696 5.580146 6.887060 6.017063 7.148237 6.054731 6.291952 4.372750 3.753035 3.198829 1.788329 1.790057 0.000000 C6H21N3Si3 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 0 198.34079999999994 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)/rA:33SiSiSiNNNCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6001247 0.5886637 0.4130126 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= 8001 NPrTT= 36897 LenC2= 7501 LenP2D= 22456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1272.46694691781 -1272.65390647075 -0.186959552944 -1273.09308265705 -0.439176186294 -1273.10550954276 -0.012426885712 -1273.11611372298 -0.010604180226 -1273.11623378851 -0.000120065522 -1273.11623612244 -0.000002333934 -1273.11651796880 -0.000281846356 -1273.11651832055 -0.000000351753 -1273.11651847040 -0.000000149849 -1273.11651858114 -0.000000110738 -1273.11651858348 -0.000000002345 -1273.11651858375 -0.000000000265 -1273.11651858376 -0.000000000017 -1273.11651858380 -0.000000000034 -1273.11651858 15 1.267881806758e+03 -5.275507702209e+03 1.601434807454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 4160749568 MDV= 4009392113 LenX= 4009392113 LenY= 4009357076 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511278. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.56D-15 1.00D-09 XBig12= 1.45D+02 3.07D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.56D-15 1.00D-09 XBig12= 4.89D+00 3.21D-01. 99 vectors produced by pass 2 Test12= 7.56D-15 1.00D-09 XBig12= 5.98D-03 9.25D-03. 99 vectors produced by pass 3 Test12= 7.56D-15 1.00D-09 XBig12= 2.03D-06 1.22D-04. 43 vectors produced by pass 4 Test12= 7.56D-15 1.00D-09 XBig12= 1.57D-10 1.52D-06. 4 vectors produced by pass 5 Test12= 7.56D-15 1.00D-09 XBig12= 1.07D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.967 0.005 156.246 0.151 0.974 143.599 233.166 -0.260 232.020 -0.238 -4.229 226.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232S 2017-05-31T01:42:55.000+02:00 -65.45911 -65.45906 -65.45739 -13.94994 -13.94157 -13.94117 -9.86784 -9.86302 -9.86293 -9.86200 -9.86152 -9.85540 -5.07619 -5.07611 -5.07424 -3.48800 -3.48792 -3.48673 -3.48665 -3.48564 -3.48550 -3.48540 -3.48530 -3.48346 -0.75414 -0.71926 -0.71695 -0.62487 -0.62438 -0.61702 -0.60388 -0.60261 -0.60123 -0.45258 -0.45127 -0.44428 -0.37232 -0.37043 -0.36736 -0.36269 -0.35529 -0.35272 -0.34732 -0.34616 -0.34020 -0.33828 -0.33734 -0.33696 -0.33577 -0.33177 -0.32717 -0.30704 -0.28393 -0.27196 -0.26869 -0.26264 -0.25932 -0.19678 -0.18592 -0.17506 0.04088 0.04737 0.05318 0.07261 0.07723 0.08083 0.08540 0.09597 0.09808 0.11051 0.11815 0.12727 0.13298 0.13831 0.14297 0.14789 0.14981 0.15191 0.15492 0.16837 0.17492 0.17749 0.18019 0.18140 0.18672 0.19060 0.19782 0.20199 0.20653 0.21480 0.22048 0.22176 0.23004 0.24865 0.26599 0.26698 0.27703 0.28156 0.28315 0.29331 0.29429 0.29627 0.29649 0.31608 0.31806 0.32201 0.34294 0.35048 0.36912 0.38876 0.39793 0.41583 0.46114 0.47709 0.48156 0.49229 0.50302 0.51100 0.52628 0.54371 0.54955 0.57399 0.60535 0.64218 0.69885 0.70230 0.71009 0.76591 0.78504 0.81262 0.83998 0.85685 0.87610 0.88729 0.89718 0.90472 0.94360 0.94751 0.98285 0.99239 1.00477 1.02514 1.04277 1.05045 1.06640 1.07957 1.08501 1.09330 1.10225 1.11083 1.11677 1.12964 1.13238 1.13909 1.14800 1.16552 1.18160 1.19795 1.21918 1.29610 1.31622 1.43634 4.92954 4.95180 4.95733 4.99657 5.02184 5.02473 5.03173 5.04532 5.13815 5.53958 5.57210 5.59108 22.59675 22.60197 22.60619 22.60976 22.63323 22.63394 31.48314 31.50473 31.55014 142.87227 142.91152 142.93031 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 Si Si Si N N N 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 1.600295 1.557942 1.601048 -1.217604 -1.261197 -1.219870 -1.029707 -1.046906 -1.077397 -1.020179 -1.046336 -1.031812 0.312465 0.330266 0.313965 0.230084 0.225574 0.240718 0.234877 0.226972 0.245039 0.243785 0.240451 0.240858 0.229429 0.243134 0.229463 0.245512 0.226707 0.234769 0.230712 0.241009 0.225937 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 Si N N N C C C C C C 1.600295 1.557942 1.601048 -0.905139 -0.930931 -0.905905 -0.333332 -0.340019 -0.352303 -0.318153 -0.339349 -0.334154 0.00000 -5.70306982e-03 -8.59609105e-03 -1.64390580e-01 1.55967222e+02 4.61715994e-03 1.56245782e+02 1.50862807e-01 9.73631370e-01 1.43598868e+02 -17.6044 -10.2261 -7.8101 0.0007 0.0017 0.0019 22.2539 51.4935 64.5010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2082 51.0428 64.4672 126.9152 135.2832 137.6727 142.5902 149.2892 152.4776 160.6728 166.1038 168.5591 169.5176 174.0137 184.3840 209.0259 212.8534 239.9879 247.6664 250.1765 306.7029 314.0936 330.8484 414.9627 426.9892 459.3668 484.2114 596.4514 606.9408 623.0594 665.0263 673.9032 688.1691 692.4394 698.5964 703.1233 783.2854 796.0901 802.8698 815.2838 817.3368 843.0261 845.4384 858.0280 858.4944 874.6233 905.3825 906.1365 915.6767 939.8485 940.2712 1185.8847 1213.0878 1237.7626 1286.3393 1286.7985 1290.9994 1296.5722 1298.4798 1304.2388 1438.2477 1439.6851 1439.9755 1442.5040 1444.2520 1446.6755 1450.0670 1451.7059 1452.4606 1453.0788 1455.6135 1459.2176 2976.2526 2976.5936 2978.5025 2978.7780 2980.1911 2982.6266 3076.6935 3077.3269 3079.7876 3080.4498 3083.1946 3088.1550 3089.2967 3089.5498 3090.1213 3090.4403 3091.0400 3091.3890 3524.4128 3535.7273 3536.5119 2.9297 3.0266 3.0289 2.4839 1.0329 1.0540 1.0923 1.5354 1.7131 1.1919 1.8081 2.3054 1.5512 1.2280 2.5475 2.9966 3.0248 2.8707 2.4820 3.3883 2.9855 3.6265 1.9204 4.2100 1.6313 1.9381 1.4324 3.8688 4.1253 4.2581 3.4838 3.2899 2.6054 2.5446 3.4106 2.2495 1.2836 1.2819 1.3399 1.6972 1.5272 1.3820 1.9211 2.1105 2.1625 3.4891 1.8120 1.8590 1.6038 2.5782 2.5841 1.1978 1.2504 1.2070 1.2155 1.2150 1.2122 1.1988 1.2000 1.2040 1.0551 1.0530 1.0525 1.0537 1.0534 1.0534 1.0502 1.0489 1.0493 1.0493 1.0489 1.0482 1.0344 1.0343 1.0344 1.0343 1.0337 1.0345 1.0979 1.0977 1.0974 1.0971 1.0976 1.0985 1.0985 1.0989 1.0983 1.0987 1.0984 1.0983 1.0738 1.0745 1.0744 0.0008 0.0046 0.0074 0.0236 0.0111 0.0118 0.0131 0.0202 0.0235 0.0181 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