Gaussian 09 GINC-KIMIK2077 CBGUSER 000144854 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.26999999999992 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3/rA:30SiSiNNC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s2;s2;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2775.inp" -scrdir="/scratch/" chk=000144854.chk nprocshared=4 mem=3GB #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 000144854 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 28 28 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 10 13 4 11 12 14 5 6 7 8 7 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.7301 1.8333 1.8334 1.486 1.7305 1.8332 1.8334 1.4861 1.409 1.409 1.4091 1.4088 1.3474 1.085 1.3474 1.0849 1.085 1.085 1.0946 1.0947 1.0945 1.0946 1.0946 1.0947 1.0946 1.0947 1.0946 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 10 4 4 4 11 11 12 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 9 10 13 10 13 13 11 12 14 12 14 14 5 6 6 7 8 8 7 15 15 8 16 16 5 17 17 6 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 30 107.0371 107.0379 109.2545 113.4838 109.9831 109.8962 107.0288 107.0325 109.2514 113.4955 109.9813 109.9021 122.777 122.8122 114.3879 122.8098 122.7745 114.3928 122.7991 116.0537 121.1469 122.8074 115.9363 121.2559 122.806 116.0419 121.1518 122.8043 115.9483 121.2471 111.5076 111.1592 111.9552 107.2828 107.4707 107.2187 111.9662 111.1532 111.512 107.2121 107.4683 107.2817 111.9529 111.5131 111.1664 107.4621 107.2169 107.2821 111.5069 111.9586 111.1499 107.4757 107.2907 107.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 13 13 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 13 11 11 12 12 14 14 4 4 4 12 12 12 14 14 14 4 4 4 11 11 11 14 14 14 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 15 15 3 3 16 16 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 5 6 5 6 5 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 8 7 8 7 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 15 7 15 8 16 8 16 5 17 5 17 6 18 6 18 4 17 4 17 4 18 4 18 61.0005 -117.1604 -60.9929 120.8463 -179.9447 1.8945 58.2965 177.9617 -62.1527 176.1536 -64.1811 55.7044 -60.2863 59.379 179.2645 62.297 -177.8225 -58.1598 -55.5596 64.3208 -176.0164 -179.1672 -59.2868 60.376 61.0009 -117.1582 -60.9988 120.8422 -179.9528 1.8881 -62.1431 58.2972 177.9702 55.7086 176.149 -64.178 179.2835 -60.2761 59.3969 -58.1667 62.2907 -177.8353 -176.0163 -55.5589 64.3151 60.3655 -179.1771 -59.3031 -178.6983 1.4793 -0.3954 179.7822 178.7078 -1.5101 0.4055 -179.8123 -178.6782 1.4996 -0.3777 179.8001 178.6889 -1.5222 0.3878 -179.8233 0.414 -179.7727 -179.7724 0.0409 -0.4347 179.7874 179.7945 0.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 6786 NPrTT= 32182 LenC2= 6190 LenP2D= 19646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.01573 0.01648 0.01649 0.01651 0.01784 0.01995 0.02067 0.02135 0.02199 0.02200 0.02392 0.02413 0.02613 0.02619 0.04211 0.05053 0.05187 0.05564 0.05840 0.06378 0.06381 0.06384 0.06409 0.06410 0.06412 0.06422 0.07058 0.07059 0.09773 0.15599 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16123 0.16839 0.16855 0.17089 0.17491 0.17553 0.18459 0.22000 0.22637 0.22884 0.23651 0.23656 0.23664 0.23998 0.24935 0.25000 0.31320 0.32482 0.34252 0.34272 0.34277 0.34277 0.34281 0.34282 0.34284 0.34287 0.34291 0.34297 0.34298 0.35011 0.35396 0.35399 0.35401 0.35621 0.40969 0.42032 0.44164 0.44300 0.52272 0.55931 RFO step: Lambda=-6.98477632D-08. 1 2 3 0.00164867 0.00000139 0.00000000 0.00000115 0.00000044 0.00000044 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 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 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 3.39491 3.61033 3.60969 2.85313 3.39491 3.61033 3.60969 2.85313 2.71932 2.72346 2.71932 2.72346 2.57254 2.06663 2.57064 2.06462 2.06663 2.06462 2.08655 2.09036 2.08979 2.08964 2.09025 2.08645 2.08979 2.08656 2.09036 2.08645 2.08964 2.09025 1.94135 1.93771 1.80945 1.91309 1.92936 1.93119 1.94139 1.93767 1.80945 1.91309 1.92935 1.93120 2.13828 2.16269 1.98220 2.13829 2.16269 1.98220 2.15078 2.03940 2.09301 2.15020 2.03059 2.10240 2.15078 2.03940 2.09301 2.15020 2.03059 2.10239 1.93229 1.93422 1.94152 1.89059 1.88303 1.88017 1.94254 1.93338 1.93224 1.87946 1.88349 1.89070 1.94151 1.93230 1.93422 1.88302 1.88017 1.89058 1.93224 1.94255 1.93337 1.88350 1.89070 1.87945 1.08492 -2.05133 -1.05047 2.09647 -3.12455 0.02239 1.02563 3.12393 -1.06798 -3.10800 -1.00970 1.08158 -0.97468 1.12362 -3.06829 1.07716 -3.11552 -1.01767 -1.07455 1.01596 3.11381 3.07641 -1.11627 0.98159 1.08529 -2.05102 -1.05011 2.09677 -3.12417 0.02271 -1.06791 1.02569 3.12399 1.08163 -3.10796 -1.00966 -3.06824 -0.97464 1.12366 -1.01744 1.07741 -3.11528 3.11401 -1.07433 1.01617 0.98179 3.07664 -1.11606 -3.13731 0.00435 -0.00055 3.14110 3.13794 -0.00436 0.00126 -3.14104 -3.13680 0.00506 0.00001 -3.14132 3.13743 -0.00505 0.00070 3.14141 -0.00004 3.14128 3.14149 -0.00038 -0.00141 3.14110 3.14092 0.00024 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00010 0.00010 -0.00001 0.00000 0.00010 0.00010 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00008 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00005 0.00000 -0.00004 -0.00004 -0.00023 -0.00013 -0.00003 0.00051 -0.00005 -0.00012 -0.00023 -0.00014 -0.00002 0.00051 -0.00005 -0.00012 0.00005 -0.00013 0.00007 0.00005 -0.00013 0.00007 -0.00003 0.00004 -0.00001 -0.00004 0.00011 -0.00007 -0.00003 0.00004 -0.00001 -0.00004 0.00010 -0.00006 -0.00041 0.00017 -0.00004 0.00005 0.00011 0.00014 -0.00002 0.00015 -0.00041 0.00015 0.00011 0.00004 -0.00004 -0.00041 0.00017 0.00011 0.00014 0.00005 -0.00041 -0.00002 0.00015 0.00010 0.00004 0.00015 -0.00032 -0.00014 -0.00072 -0.00054 -0.00050 -0.00032 0.00112 0.00102 0.00128 0.00115 0.00105 0.00131 0.00132 0.00122 0.00148 -0.00118 -0.00090 -0.00102 -0.00115 -0.00087 -0.00100 -0.00136 -0.00108 -0.00120 -0.00030 -0.00012 -0.00070 -0.00052 -0.00048 -0.00030 0.00129 0.00112 0.00102 0.00131 0.00115 0.00105 0.00148 0.00132 0.00122 -0.00101 -0.00117 -0.00089 -0.00099 -0.00115 -0.00087 -0.00119 -0.00135 -0.00107 0.00016 0.00015 -0.00001 -0.00001 -0.00021 -0.00015 -0.00005 0.00002 0.00013 0.00021 -0.00003 0.00004 -0.00019 -0.00020 -0.00002 -0.00003 0.00005 -0.00003 0.00005 -0.00002 0.00006 0.00008 -0.00001 0.00000 -0.00002 0.00007 0.00007 0.00003 -0.00002 0.00007 0.00007 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00011 0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00004 0.00007 0.00004 0.00002 -0.00007 -0.00011 0.00005 0.00007 0.00004 0.00002 -0.00007 -0.00012 0.00008 -0.00001 -0.00008 0.00008 0.00000 -0.00008 0.00005 -0.00009 0.00004 0.00003 -0.00011 0.00008 0.00004 -0.00009 0.00005 0.00003 -0.00011 0.00008 0.00000 -0.00006 0.00008 -0.00004 0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00007 0.00000 -0.00005 0.00001 0.00001 -0.00004 -0.00002 0.00005 -0.00001 -0.00001 -0.00003 0.00003 -0.00084 -0.00033 -0.00095 -0.00044 -0.00088 -0.00036 0.00026 0.00017 0.00019 0.00039 0.00031 0.00033 0.00022 0.00014 0.00016 -0.00027 -0.00020 -0.00026 -0.00038 -0.00032 -0.00038 -0.00024 -0.00017 -0.00023 -0.00082 -0.00030 -0.00094 -0.00041 -0.00086 -0.00033 0.00020 0.00026 0.00018 0.00033 0.00039 0.00031 0.00016 0.00022 0.00014 -0.00026 -0.00026 -0.00019 -0.00038 -0.00038 -0.00032 -0.00023 -0.00024 -0.00017 0.00043 0.00050 -0.00004 0.00004 -0.00042 -0.00049 0.00005 -0.00001 0.00056 0.00052 0.00008 0.00005 -0.00055 -0.00050 -0.00007 -0.00002 -0.00003 0.00001 -0.00011 -0.00007 0.00001 -0.00005 0.00007 0.00002 -0.00001 0.00017 0.00017 0.00001 -0.00001 0.00017 0.00017 0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00006 -0.00004 -0.00002 0.00001 -0.00006 0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00019 -0.00007 0.00002 0.00054 -0.00012 -0.00023 -0.00018 -0.00007 0.00002 0.00054 -0.00012 -0.00023 0.00014 -0.00014 0.00000 0.00013 -0.00013 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00041 0.00011 0.00004 0.00001 0.00012 0.00014 0.00002 0.00013 -0.00043 0.00019 0.00009 0.00001 0.00003 -0.00041 0.00011 0.00012 0.00015 0.00002 -0.00044 0.00003 0.00013 0.00009 0.00001 0.00019 -0.00116 -0.00046 -0.00167 -0.00098 -0.00138 -0.00068 0.00138 0.00120 0.00148 0.00154 0.00136 0.00164 0.00154 0.00136 0.00163 -0.00144 -0.00110 -0.00128 -0.00154 -0.00119 -0.00138 -0.00160 -0.00125 -0.00144 -0.00112 -0.00042 -0.00163 -0.00093 -0.00134 -0.00064 0.00148 0.00138 0.00120 0.00165 0.00154 0.00136 0.00164 0.00153 0.00136 -0.00127 -0.00143 -0.00109 -0.00137 -0.00153 -0.00118 -0.00143 -0.00159 -0.00124 0.00058 0.00065 -0.00005 0.00002 -0.00063 -0.00063 0.00000 0.00001 0.00069 0.00073 0.00005 0.00009 -0.00074 -0.00070 -0.00009 -0.00005 0.00002 -0.00002 -0.00006 -0.00010 0.00007 0.00002 0.00007 0.00002 3.39490 3.61051 3.60987 2.85315 3.39490 3.61051 3.60986 2.85315 2.71928 2.72349 2.71927 2.72349 2.57257 2.06663 2.57068 2.06461 2.06662 2.06461 2.08656 2.09033 2.08974 2.08960 2.09023 2.08647 2.08974 2.08656 2.09033 2.08647 2.08960 2.09023 1.94116 1.93764 1.80947 1.91363 1.92924 1.93096 1.94122 1.93759 1.80947 1.91363 1.92923 1.93097 2.13842 2.16255 1.98220 2.13842 2.16255 1.98220 2.15079 2.03935 2.09304 2.15019 2.03058 2.10241 2.15079 2.03935 2.09304 2.15019 2.03059 2.10241 1.93188 1.93433 1.94156 1.89060 1.88315 1.88031 1.94256 1.93351 1.93180 1.87965 1.88358 1.89071 1.94155 1.93188 1.93434 1.88314 1.88032 1.89060 1.93180 1.94258 1.93350 1.88359 1.89071 1.87964 1.08376 -2.05179 -1.05214 2.09549 -3.12593 0.02170 1.02700 3.12513 -1.06650 -3.10646 -1.00833 1.08322 -0.97315 1.12497 -3.06665 1.07572 -3.11662 -1.01895 -1.07608 1.01477 3.11244 3.07482 -1.11752 0.98015 1.08417 -2.05143 -1.05174 2.09584 -3.12551 0.02207 -1.06643 1.02707 3.12519 1.08327 -3.10642 -1.00830 -3.06660 -0.97310 1.12502 -1.01871 1.07598 -3.11637 3.11264 -1.07586 1.01498 0.98036 3.07505 -1.11730 -3.13672 0.00500 -0.00060 3.14113 3.13731 -0.00499 0.00127 -3.14103 -3.13610 0.00579 0.00006 -3.14123 3.13669 -0.00575 0.00061 3.14136 -0.00002 3.14126 3.14143 -0.00047 -0.00134 3.14112 3.14099 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000012 0.007671 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.629340e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 10 13 4 11 12 14 5 6 7 8 7 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.7965 1.9105 1.9102 1.5098 1.7965 1.9105 1.9102 1.5098 1.439 1.4412 1.439 1.4412 1.3613 1.0936 1.3603 1.0925 1.0936 1.0925 1.1042 1.1062 1.1059 1.1058 1.1061 1.1041 1.1059 1.1042 1.1062 1.1041 1.1058 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 10 4 4 4 11 11 12 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 9 10 13 10 13 13 11 12 14 12 14 14 5 6 6 7 8 8 7 15 15 8 16 16 5 17 17 6 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 30 111.2311 111.0226 103.6738 109.6119 110.5444 110.6488 111.2337 111.0201 103.6736 109.6121 110.5439 110.6494 122.5145 123.9131 113.5717 122.5149 123.9127 113.5718 123.2307 116.8489 119.9204 123.1975 116.3441 120.4584 123.2308 116.8487 119.9205 123.1975 116.3443 120.4582 110.7123 110.8224 111.241 108.3228 107.8894 107.7255 111.2993 110.7743 110.7092 107.6851 107.916 108.3292 111.2405 110.7124 110.8228 107.8892 107.726 108.3225 110.7092 111.3001 110.7738 107.9165 108.3292 107.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 13 13 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 13 11 11 12 12 14 14 4 4 4 12 12 12 14 14 14 4 4 4 11 11 11 14 14 14 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 15 15 3 3 16 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 5 6 5 6 5 6 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 8 7 8 7 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 15 7 15 8 16 8 16 5 17 5 17 6 18 6 18 4 17 4 17 4 18 4 62.1615 -117.5324 -60.1873 120.1188 -179.0234 1.2827 58.7641 178.9879 -61.1906 -178.0752 -57.8514 61.9701 -55.8452 64.3786 -175.7999 61.7168 -178.5061 -58.308 -61.5669 58.2102 178.4083 176.2654 -63.9574 56.2407 62.1823 -117.5147 -60.1667 120.1363 -179.002 1.3009 -61.1867 58.7675 178.9913 61.9726 -178.0732 -57.8494 -175.7969 -55.8428 64.381 -58.2948 61.731 -178.4926 178.4199 -61.5543 58.2221 56.2524 176.2782 -63.9454 -179.7545 0.2492 -0.0317 179.972 179.7907 -0.2499 0.0724 -179.9682 -179.7252 0.29 0.0005 -179.9843 179.7614 -0.2891 0.0401 179.9896 -0.0021 179.9822 179.9941 -0.0216 -0.0808 179.9718 179.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.26999999999992 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3/rA:30SiSiNNC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s2;s2;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334209 0.000000 1.730059 4.604267 0.000000 4.603870 1.730463 2.874074 0.000000 2.760047 4.019616 1.409026 2.420350 0.000000 2.760502 4.019098 1.409026 2.420107 2.368600 0.000000 4.018872 2.760859 2.420246 1.409053 1.347379 2.724884 0.000000 4.019243 2.760189 2.420341 1.408803 2.725055 1.347377 2.368500 0.000000 1.833317 7.077577 2.865788 5.413390 3.412257 3.944030 4.641568 5.045487 0.000000 1.833447 7.104880 2.865909 5.449297 3.412281 3.973643 4.658568 5.084104 3.066179 0.000000 7.077051 1.833187 5.413458 2.865849 4.642108 5.045094 3.412918 3.943539 8.003313 7.407808 0.000000 7.105271 1.833396 5.449963 2.866087 4.659523 5.084068 3.413110 3.973262 7.408808 8.031598 3.066233 0.000000 1.486044 6.967267 2.626222 5.283988 3.948854 2.991944 5.044721 4.336845 2.726070 2.724756 7.827645 7.871308 0.000000 6.966917 1.486052 5.283929 2.626521 5.045091 4.336220 3.949379 2.991356 7.827928 7.870591 2.725935 2.724815 7.314670 0.000000 2.862845 4.883223 2.122613 3.406451 1.084992 3.344645 2.122480 3.809778 3.180906 3.156495 5.317516 5.330183 4.269150 6.024684 0.000000 2.861489 4.883635 2.121249 3.406877 3.343787 1.084945 3.809518 2.123559 4.133154 4.164463 5.937226 5.983656 2.522932 4.944568 4.224700 0.000000 4.882443 2.863658 3.406383 2.122486 2.122513 3.809580 1.084970 3.344405 5.316844 5.329127 3.181882 3.157339 6.024255 4.269775 2.469838 4.894343 0.000000 4.883927 2.860944 3.407126 2.121247 3.809768 2.123532 3.343848 1.085020 5.937787 5.983846 4.132520 4.163759 4.945400 2.521976 4.894618 2.473144 4.224601 0.000000 2.455758 6.903492 3.085241 5.313584 3.677341 3.875311 4.724016 4.879847 1.094627 4.009355 8.048265 7.087765 3.016424 7.548776 3.661310 4.007742 5.433918 5.674888 0.000000 2.451179 8.157952 3.825682 6.479818 4.440278 4.863502 5.705469 6.040772 1.094704 3.336272 9.052274 8.500080 3.004594 8.877836 4.118015 4.895378 6.363185 6.894025 1.763117 0.000000 2.461603 6.968447 3.123667 5.378275 3.195339 4.365245 4.382861 5.296732 1.094521 3.282398 7.783556 7.144257 3.657971 7.895361 2.669483 4.784494 4.860527 6.277834 1.765096 1.762304 0.000000 2.461927 6.998784 3.125195 5.417076 3.196977 4.394124 4.403044 5.336096 3.281549 1.094603 7.160246 7.801451 3.657142 7.940570 2.640999 4.813435 4.875980 6.324129 4.273648 3.634831 3.122220 0.000000 2.451171 8.182851 3.825641 6.511405 4.440748 4.888243 5.720410 6.074325 3.337309 1.094640 8.499743 9.078302 3.002229 8.917122 4.099127 4.922276 6.374630 6.935178 4.339587 3.240471 3.637876 1.762245 0.000000 2.455987 6.945940 3.084361 5.369674 3.675624 3.922093 4.748501 4.941688 4.009367 1.094702 7.086832 8.088464 3.015584 7.617147 3.625899 4.058534 5.450806 5.749955 4.851865 4.339329 4.273707 1.765195 1.763114 0.000000 6.967879 2.461501 5.378366 3.123532 4.383364 5.296412 3.195865 4.364757 7.783453 7.143176 1.094586 3.282524 7.895022 3.657897 4.861188 6.277378 2.670378 4.783928 7.918900 8.817126 7.427656 6.742813 8.224782 6.896016 0.000000 6.902606 2.455796 5.313357 3.085318 4.724301 4.879298 3.677837 3.874848 8.047899 7.086380 1.094744 4.009515 7.548099 3.016338 5.434319 5.674161 3.662127 4.007236 8.175971 9.053009 7.918643 6.922186 8.159456 6.617677 1.765145 0.000000 8.157429 2.451117 6.479890 3.825832 5.706021 6.040368 4.440961 4.863038 9.052354 8.498987 1.094648 3.336432 8.877566 3.004661 6.363862 6.893432 4.119009 4.894741 9.053521 10.110998 8.817309 8.239567 9.590027 8.158677 1.762292 1.763159 0.000000 6.946456 2.455839 5.370298 3.084399 4.749331 4.941566 3.676233 3.921603 7.088027 8.088626 4.009278 1.094654 7.618009 3.015485 5.451740 5.749688 3.626426 4.057683 6.619276 8.160018 6.897285 7.941358 9.090344 8.235156 4.273713 4.851848 4.339385 0.000000 6.999174 2.461702 5.417766 3.125071 4.404002 5.336063 3.197664 4.393641 7.161221 7.801460 3.281510 1.094497 7.941227 3.657024 4.877115 6.323965 2.641743 4.812678 6.923509 8.240649 6.743912 7.433861 8.833954 7.941194 3.122275 4.273695 3.634867 1.765154 0.000000 8.183169 2.451061 6.511995 3.825833 5.721313 6.074207 4.441547 4.887825 8.500741 9.078167 3.337315 1.094612 8.917777 3.002356 6.375654 6.934894 4.099997 4.921512 8.160888 9.591127 8.225863 8.833803 10.135009 9.090004 3.637967 4.339724 3.240625 1.763155 1.762146 0.000000 1.7674870 0.3073711 0.3022371 -9.90934 -9.90339 -9.90283 -9.86290 -9.86288 -9.86263 -9.86259 -5.06612 -5.06608 -3.47759 -3.47754 -3.47620 -3.47616 -3.47455 -3.47450 -0.86149 -0.80795 -0.68445 -0.65292 -0.64469 -0.61808 -0.61803 -0.60217 -0.57081 -0.49996 -0.47177 -0.44766 -0.41568 -0.41365 -0.38268 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74951 1.22059 0.89562 1.08508 0.81205 0.34915 1.97270 1.97915 1.97752 0.01259 0.00830 0.00804 0.38563 0.47917 0.48992 0.07222 0.12902 0.23451 0.74951 1.22059 0.89562 1.08508 0.81206 0.34918 1.97269 1.97915 1.97752 0.01259 0.00830 0.00804 0.38557 0.47919 0.48992 0.07228 0.12899 0.23447 1.15903 0.83130 0.79853 0.79008 1.01517 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2.464623 1.441194 2.767363 1.360324 2.409657 0.000000 1.910506 7.428166 3.059953 5.703237 3.642143 4.172676 4.898589 5.304417 0.000000 1.910168 7.425705 3.055861 5.703027 3.618960 4.188873 4.882463 5.317691 3.122274 0.000000 7.427650 1.910507 5.702962 3.060002 4.898620 5.304191 3.642404 4.172579 8.496765 7.886455 0.000000 7.426212 1.910167 5.703300 3.055815 4.882446 5.317906 3.618718 4.188958 7.887619 8.467407 3.122276 0.000000 1.509812 7.059622 2.605640 5.309155 3.968770 2.970051 5.065976 4.327451 2.820301 2.821753 8.075627 8.096574 0.000000 7.059623 1.509812 5.309151 2.605637 5.065972 4.327442 3.968767 2.970040 8.076162 8.096055 2.820293 2.821762 7.281957 0.000000 2.948296 4.970821 2.165228 3.448817 1.093612 3.401617 2.129409 3.860949 3.399641 3.356618 5.557838 5.533167 4.327663 6.048632 0.000000 2.972756 4.995611 2.160596 3.452584 3.396801 1.092547 3.859789 2.133285 4.345133 4.373991 6.191592 6.213218 2.509009 4.926090 4.299293 0.000000 4.970816 2.948305 3.448817 2.165226 2.129409 3.860948 1.093612 3.401614 5.557635 5.533350 3.400396 3.355894 6.048637 4.327657 2.452309 4.953397 0.000000 4.995615 2.972751 3.452584 2.160596 3.859790 2.133283 3.396801 1.092547 6.191805 6.213017 4.345162 4.373950 4.926100 2.508993 4.953398 2.467972 4.299292 0.000000 2.522173 7.299529 3.284669 5.645288 3.924310 4.123755 5.016570 5.173774 1.104157 4.083539 8.576500 7.615802 3.072408 7.840454 3.883072 4.227712 5.715646 5.965250 0.000000 2.525097 8.506042 4.007897 6.762222 4.660915 5.083541 5.955396 6.291060 1.106170 3.316473 9.533695 8.993784 3.135709 9.122060 4.338324 5.106353 6.601211 7.140936 1.791845 0.000000 2.530586 7.321558 3.312835 5.673725 3.437973 4.586841 4.652794 5.555480 1.105872 3.357533 8.284522 7.621355 3.746888 8.153416 2.911644 4.985782 5.116859 6.533067 1.786696 1.786460 0.000000 2.531011 7.325026 3.313011 5.679247 3.417383 4.606602 4.640687 5.573908 3.354906 1.105790 7.643829 8.242919 3.748631 8.179787 2.863478 5.015582 5.094896 6.559189 4.371539 3.638283 3.216045 0.000000 2.524093 8.503575 4.004205 6.761662 4.643839 5.094991 5.942910 6.300733 3.318593 1.106114 8.992335 9.508389 3.133586 9.138468 4.307099 5.128023 6.582315 7.157215 4.326804 3.133131 3.646396 1.785888 0.000000 2.521784 7.291295 3.276049 5.640973 3.885889 4.147829 4.986957 5.192583 4.083605 1.104104 7.591352 8.541633 3.076852 7.869416 3.818701 4.274232 5.673033 5.997870 4.950388 4.326712 4.372197 1.786890 1.791829 0.000000 7.320976 2.530580 5.673402 3.312855 4.652795 5.555223 3.438231 4.586720 8.284419 7.620135 1.105872 3.357550 8.152826 3.746876 5.117058 6.532825 2.912540 4.985785 8.453553 9.306349 7.942437 7.230849 8.719147 7.391376 0.000000 7.298727 2.522174 5.644871 3.284756 5.016640 5.173427 3.924711 4.123615 8.576167 7.614330 1.104158 4.083541 7.839609 3.072383 5.715981 5.964918 3.884131 4.227767 8.731477 9.563770 8.453338 7.450520 8.708430 7.175030 1.786695 0.000000 8.505594 2.525104 6.761992 4.007939 5.955419 6.290877 4.661117 5.083471 9.533829 8.992622 1.106171 3.316467 9.121591 3.135725 6.601377 7.140763 4.338909 5.106394 9.564278 10.584767 9.306585 8.740315 10.098506 8.688677 1.786466 1.791843 0.000000 7.291969 2.521782 5.641272 3.275889 4.986761 5.192838 3.885374 4.147902 7.592689 8.541844 4.083609 1.104103 7.870146 3.076944 5.672561 5.998123 3.817517 4.274152 7.176681 8.690056 7.392724 8.397448 9.533349 8.701543 4.372167 4.950393 4.326754 0.000000 7.325727 2.531021 5.679696 3.313082 4.640825 5.574276 3.417258 4.606813 7.645191 8.243122 3.354814 1.105789 8.180489 3.748650 5.094846 6.559543 2.862718 5.015657 7.452166 8.741684 7.232283 7.885187 9.271949 8.397452 3.215962 4.371478 3.638122 1.786893 0.000000 8.504015 2.524085 6.761888 4.004163 5.942929 6.300872 4.643695 5.095008 8.993499 9.508287 3.318687 1.106113 9.138893 3.133500 6.582219 7.157326 4.306623 5.127900 8.709924 10.099668 8.720395 9.271661 10.562500 9.532998 3.646563 4.326867 3.133222 1.791828 1.785879 0.000000 1.7026944 0.2806341 0.2764767 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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 32182 LenC2= 6129 LenP2D= 19235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.18D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1002.77375398796 -1002.93483627786 -0.161082289897 -1003.18464914244 -0.249812864578 -1003.18699103864 -0.002341896198 -1003.19126563018 -0.004274591546 -1003.19142337865 -0.000157748471 -1003.19142843706 -0.000005058400 -1003.19169476841 -0.000266331353 -1003.19169200859 0.000002759820 -1003.19169551895 -0.000003510363 -1003.19169551850 0.000000000455 -1003.19169553423 -0.000000015739 -1003.19169553433 -0.000000000094 -1003.19169553440 -0.000000000069 -1003.19169553437 0.000000000025 -1003.19169553 15 1.000273071330e+03 -4.185180361056e+03 1.271567299290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61864122e-03 3.36589733e-04 3.67817825e-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 14 14 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007977513 0.000419301 -0.009531804 -0.007749681 -0.000439575 -0.009519182 -0.008103109 0.000159923 -0.009096178 0.007834933 -0.000177159 -0.009020902 0.002390507 0.000371875 0.013737708 -0.003042661 0.000336214 -0.016238703 -0.002467341 -0.000359277 0.013744550 0.003152800 -0.000345200 -0.016356593 0.013539351 -0.016460899 0.009246412 0.013375022 0.015868433 0.009857772 -0.013473290 0.016576717 0.009271159 -0.013395398 -0.015819558 0.009824323 -0.000984462 0.000090380 -0.008935512 0.000993069 -0.000104821 -0.008930019 0.000257257 0.000120525 0.006559610 0.000703939 0.000081882 -0.005770587 -0.000254144 -0.000117490 0.006581401 -0.000683914 -0.000092703 -0.005721979 -0.003030727 -0.004269428 -0.003351021 0.008290314 -0.002478347 0.001558777 -0.002371860 -0.000446886 0.006751667 -0.002280820 0.000336711 0.006771064 0.008316972 0.002206723 0.001605540 -0.002955458 0.004315573 -0.003209182 0.002357901 0.000448336 0.006713922 0.003003761 0.004197866 -0.003327059 -0.008326070 0.002486756 0.001554442 0.002955824 -0.004347096 -0.003210051 0.002303637 -0.000341922 0.006835950 -0.008333866 -0.002216852 0.001604476 0.016576717 0.007191544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.21345395307 -1003.21366713497 -0.000213181896 -1003.21366429663 0.000002838344 -1003.21366792544 -0.000003628814 -1003.21398161275 -0.000313687312 -1003.21398207574 -0.000000462990 -1003.21398206667 0.000000009066 -1003.21398209215 -0.000000025471 -1003.21398209679 -0.000000004641 -1003.21398209764 -0.000000000852 -1003.21398209770 -0.000000000066 -1003.21398209772 -0.000000000016 -1003.21398210 12 9.990026743157e+02 -4.124501982851e+03 1.241897645289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.455821 -65.455820 -13.988931 -13.988916 -9.915287 -9.914809 -9.911071 -9.910585 -9.873570 -9.873565 -9.873287 -9.873283 -5.076627 -5.076610 -3.488532 -3.488527 -3.486727 -3.486721 -3.485566 -3.485560 -0.845203 -0.792821 -0.680109 -0.642205 -0.636279 -0.612410 -0.612407 -0.601440 -0.560327 -0.493373 -0.467908 -0.438425 -0.416388 -0.409127 -0.376268 -0.374646 -0.363654 -0.362036 -0.358890 -0.354883 -0.349753 -0.347485 -0.347395 -0.332763 -0.327897 -0.316283 -0.297945 -0.290465 -0.283664 -0.281564 -0.270158 -0.242384 -0.223054 -0.097199 -0.020727 0.029740 0.047570 0.055509 0.057529 0.057791 0.059448 0.074046 0.094546 0.095289 0.106197 0.117445 0.120103 0.128548 0.132577 0.151228 0.151409 0.154955 0.162665 0.180379 0.181458 0.188286 0.190869 0.192611 0.196728 0.197905 0.211239 0.216153 0.237075 0.257749 0.259377 0.260273 0.269028 0.271145 0.275690 0.276871 0.279282 0.287959 0.298898 0.325372 0.343732 0.347569 0.356391 0.359862 0.362201 0.388691 0.390992 0.391248 0.394646 0.405318 0.419620 0.430088 0.437589 0.457742 0.477908 0.479852 0.480218 0.500367 0.516116 0.544545 0.555469 0.607444 0.639298 0.640541 0.681227 0.708674 0.735536 0.770093 0.819681 0.845479 0.868473 0.883766 0.899855 0.910271 0.949220 0.963126 0.993914 0.998596 1.024974 1.039476 1.061740 1.063004 1.075319 1.076841 1.077049 1.081511 1.102379 1.119748 1.125479 1.140095 1.146475 1.170829 1.187715 1.194770 1.295930 1.322340 1.418160 1.558541 4.935249 4.960051 4.963184 4.973343 5.031740 5.060050 5.579227 5.633542 22.381904 22.402200 22.592035 22.595878 22.595907 22.597073 22.705598 22.726762 31.475113 31.574050 142.918091 142.974983 92.155327 92.155427 22.047401 22.049509 15.957394 15.957237 15.957424 15.957793 15.956093 15.956098 15.956088 15.956094 13.057057 13.057196 12.092960 12.093288 12.093649 12.094052 12.097886 12.098356 1.764608 1.989459 1.667529 1.357043 1.315265 1.320157 1.320074 1.734517 1.523800 1.207361 1.634703 1.486021 1.337913 1.325328 1.198608 1.065912 0.936417 0.951426 1.023312 0.997952 0.976353 0.960883 0.959878 1.096912 1.423161 1.439397 1.562716 1.305321 1.094452 1.167713 1.299222 1.472414 1.151743 1.687440 1.343491 1.451045 1.082066 1.246617 1.382921 1.225577 0.980839 1.511169 1.889296 1.459810 1.409124 1.040929 0.945594 1.440094 0.846121 1.033750 1.066937 0.861737 1.357212 1.401130 1.392676 1.311434 1.325450 1.392079 1.188802 1.207089 1.364741 1.431832 1.270623 1.570011 1.553406 1.370931 1.205066 1.300320 1.532476 1.552613 1.590850 1.328640 1.396738 1.543733 2.211302 1.255344 2.001710 1.187598 1.577300 1.261940 2.008640 2.085356 1.758324 1.830741 2.475488 1.508376 2.376944 1.539713 1.904030 1.743699 2.427556 1.685691 2.718850 2.812825 2.057451 1.654519 2.702458 2.307780 2.645450 2.355799 2.347318 2.749085 2.879619 2.254342 2.974136 2.993260 2.913271 3.003395 2.853212 2.737964 2.784799 2.708013 2.867628 2.650210 2.609655 2.617673 2.706018 2.573278 2.673273 2.548119 2.686628 2.585259 2.587516 2.845530 2.682860 2.548260 2.596675 2.688953 3.097826 3.693964 2.839662 3.995260 9.646164 9.725573 9.796912 9.930523 9.697459 9.743237 21.956245 21.899418 57.391544 57.396357 57.392183 57.396580 57.392267 57.396013 57.402564 57.401221 80.074444 80.070018 369.817627 369.879967 9.990026743157D+02 PT1631.400S 2017-07-21T23:47:34.000+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 Si Si N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.139222 1.139240 -0.584778 -0.584552 -0.134384 -0.158916 -0.134652 -0.158813 -1.038313 -1.039191 -1.038336 -1.039187 -0.103405 -0.103394 0.216075 0.221908 0.216013 0.221897 0.259805 0.237743 0.243331 0.242634 0.238196 0.260016 0.243339 0.259795 0.237782 0.260033 0.242683 0.238208 0.00000 -9.91481 -9.91107 -9.91058 -9.87357 -9.87356 -9.87329 -9.87328 -5.07663 -5.07661 -3.48853 -3.48853 -3.48673 -3.48672 -3.48557 -3.48556 -0.84520 -0.79282 -0.68011 -0.64221 -0.63628 -0.61241 -0.61241 -0.60144 -0.56033 -0.49337 -0.46791 -0.43843 -0.41639 -0.40913 -0.37627 -0.37465 -0.36365 -0.36204 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-0.08646 -0.04471 -0.15981 -0.79871 0.24361 -0.06249 0.14379 0.15041 0.05406 0.17864 0.02324 0.22849 -0.06516 0.20017 -0.07193 0.03159 0.15670 0.20344 -0.57863 -0.60733 -0.57316 -0.65180 -0.44409 -0.47491 -0.51451 0.01761 -0.25233 0.88003 0.61258 -0.51290 -0.14638 -0.91304 -0.89551 0.77187 -0.44245 0.50325 -0.56334 0.86046 -0.67365 -0.29700 -0.13184 0.13699 0.45117 0.04994 -0.26621 -0.03071 0.13272 -0.11242 0.04091 0.04049 -0.08231 0.08994 -0.12163 -0.05967 -0.00861 0.00869 -0.09326 0.06806 -0.09428 -0.03619 0.00252 0.04152 0.00473 0.01062 -0.02531 -0.01456 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74952 1.22060 0.89581 1.08543 0.80832 0.39439 1.97080 1.97701 1.97686 0.01327 0.00937 0.00849 0.37280 0.46048 0.48129 0.07209 0.15977 0.24431 0.74952 1.22060 0.89581 1.08543 0.80832 0.39439 1.97080 1.97701 1.97686 0.01327 0.00937 0.00849 0.37280 0.46049 0.48129 0.07209 0.15978 0.24430 1.15916 0.83127 0.80014 0.81420 0.98388 1.18530 0.91616 0.27593 0.49897 0.13043 1.15916 0.83127 0.80014 0.81420 0.98388 1.18530 0.91616 0.27593 0.49896 0.13043 1.17434 0.81432 0.75391 0.41166 0.90695 0.83762 0.85274 0.02108 0.26344 0.08276 1.17436 0.81435 0.75477 0.40697 0.90629 0.83769 0.85069 0.05205 0.26536 0.08567 1.17434 0.81432 0.75391 0.41166 0.90694 0.83762 0.85274 0.02107 0.26344 0.08276 1.17436 0.81435 0.75477 0.40697 0.90630 0.83769 0.85069 0.05206 0.26536 0.08567 1.17417 0.81446 0.70451 0.82514 0.90904 0.92834 0.91341 0.23075 0.26709 0.24017 1.17417 0.81446 0.70452 0.82539 0.90930 0.92780 0.91402 0.23170 0.26609 0.24080 1.17417 0.81446 0.70451 0.82514 0.90904 0.92836 0.91340 0.23073 0.26711 0.24016 1.17417 0.81446 0.70452 0.82540 0.90930 0.92779 0.91403 0.23173 0.26606 0.24081 0.49719 0.60412 0.49719 0.60412 0.51748 0.27294 0.51558 0.26099 0.51748 0.27295 0.51558 0.26099 0.50239 0.24657 0.50170 0.26420 0.50271 0.25941 0.50279 0.25980 0.50173 0.26355 0.50235 0.24612 0.50271 0.25940 0.50239 0.24657 0.50170 0.26421 0.50235 0.24611 0.50279 0.25981 0.50173 0.26354 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 Si Si N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.099391 1.099392 -0.595426 -0.595425 -0.118814 -0.148202 -0.118810 -0.148203 -1.007091 -1.008253 -1.007077 -1.008269 -0.101310 -0.101312 0.209577 0.223430 0.209574 0.223431 0.251044 0.234102 0.237875 0.237414 0.234726 0.251535 0.237886 0.251041 0.234093 0.251540 0.237401 0.234738 0.00000 -9.61331410e-06 1.85784919e-04 4.14977771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0005 1.0548 1.0548 -78.8602 -94.4340 -86.6954 -0.0380 -0.0002 0.0022 7.8030 -7.7708 -0.0322 -0.0380 -0.0002 0.0022 0.0001 -0.0125 8.0002 0.0003 0.0032 8.8628 -0.0001 -0.0042 -2.3335 0.1293 -4620.6848 -623.8092 -493.8507 7.6827 0.0409 8.7089 -0.0006 0.0487 0.0534 -945.0584 -926.1895 -205.3935 0.0138 0.0130 1.1281 0 -1003.2139821 2.956E-9 2.097E-5 5.801355,-5.7773901,-0.0239649,-0.028279,-0.0001494,0.0016147 C01 [X(C8H18N2Si2)] -0.0000096 0.0001858 0.4149778 @ -0.000045803 -0.000019259 -0.000025359 0.000046947 0.000020938 -0.000024979 0.000017367 0.000049316 0.000050017 -0.000018562 -0.000048984 0.000050219 0.000006630 -0.000037656 -0.000015768 0.000015605 0.000012448 -0.000017170 -0.000006881 0.000036119 -0.000015638 -0.000014563 -0.000012547 -0.000018337 0.000007332 -0.000038952 0.000052732 0.000020166 0.000041501 0.000030797 -0.000008084 0.000039482 0.000052617 -0.000020300 -0.000041150 0.000031118 0.000007507 -0.000009422 0.000000841 -0.000007786 0.000009156 0.000000851 0.000003573 0.000007206 -0.000003305 -0.000000517 0.000006012 0.000002532 -0.000003554 -0.000007561 -0.000003222 0.000000344 -0.000005888 0.000002748 0.000001345 0.000008693 -0.000018766 -0.000002581 0.000000763 -0.000007483 0.000001927 0.000003255 -0.000012428 -0.000004253 -0.000002236 -0.000009455 -0.000001466 0.000001090 -0.000008024 -0.000000452 -0.000008175 -0.000019093 -0.000001655 -0.000003359 -0.000012383 -0.000001272 -0.000008836 -0.000018675 0.000002498 -0.000000833 -0.000007371 0.000000607 0.000008024 -0.000019308 0.000004173 0.000001932 -0.000009567 0.000001706 -0.000001080 -0.000008141 180.26999999999992 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3/rA:30SiSiNNC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s2;s2;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000144854 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18N2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.26999999999992 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3/rA:30SiSiNNC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s2;s2;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27863.inp" -scrdir="/scratch/" chk=000144854-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144854 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 28 28 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000054 0.000021 0.094514 0.031645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.487872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.3877009349 172 384 172 54 54 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 30 30 30 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 0 180.26999999999992 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3/rA:30SiSiNNC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s2;s2;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.531234 0.000000 1.796508 4.734923 0.000000 4.734923 1.796509 2.938509 0.000000 2.842061 4.119280 1.439003 2.463940 0.000000 2.862448 4.132572 1.441196 2.464622 2.409658 0.000000 4.119277 2.842066 2.463941 1.439002 1.361328 2.767362 0.000000 4.132577 2.862442 2.464623 1.441193 2.767362 1.360324 2.409656 0.000000 1.910506 7.428165 3.059952 5.703237 3.642143 4.172676 4.898589 5.304417 0.000000 1.910168 7.425704 3.055861 5.703027 3.618960 4.188874 4.882464 5.317691 3.122273 0.000000 7.427650 1.910507 5.702962 3.060002 4.898620 5.304191 3.642404 4.172578 8.496765 7.886455 0.000000 7.426213 1.910168 5.703301 3.055816 4.882446 5.317906 3.618719 4.188958 7.887619 8.467408 3.122277 0.000000 1.509811 7.059621 2.605640 5.309155 3.968770 2.970051 5.065976 4.327452 2.820300 2.821752 8.075627 8.096574 0.000000 7.059623 1.509812 5.309151 2.605637 5.065972 4.327442 3.968766 2.970040 8.076162 8.096055 2.820293 2.821762 7.281957 0.000000 2.948297 4.970820 2.165228 3.448817 1.093612 3.401617 2.129409 3.860948 3.399641 3.356618 5.557838 5.533167 4.327663 6.048631 0.000000 2.972756 4.995611 2.160596 3.452584 3.396802 1.092548 3.859790 2.133286 4.345132 4.373991 6.191593 6.213219 2.509009 4.926091 4.299293 0.000000 4.970816 2.948304 3.448818 2.165226 2.129409 3.860948 1.093612 3.401614 5.557634 5.533351 3.400396 3.355894 6.048636 4.327656 2.452308 4.953397 0.000000 4.995615 2.972750 3.452584 2.160596 3.859790 2.133283 3.396801 1.092548 6.191804 6.213018 4.345162 4.373950 4.926101 2.508992 4.953397 2.467973 4.299291 0.000000 2.522173 7.299528 3.284669 5.645288 3.924310 4.123755 5.016570 5.173774 1.104157 4.083539 8.576500 7.615803 3.072408 7.840454 3.883072 4.227712 5.715646 5.965250 0.000000 2.525098 8.506042 4.007897 6.762222 4.660915 5.083542 5.955396 6.291060 1.106170 3.316473 9.533695 8.993785 3.135710 9.122060 4.338325 5.106354 6.601212 7.140937 1.791845 0.000000 2.530586 7.321558 3.312835 5.673725 3.437973 4.586841 4.652794 5.555480 1.105872 3.357533 8.284522 7.621356 3.746888 8.153416 2.911645 4.985782 5.116859 6.533067 1.786696 1.786459 0.000000 2.531011 7.325026 3.313011 5.679247 3.417383 4.606602 4.640687 5.573908 3.354905 1.105790 7.643829 8.242919 3.748631 8.179786 2.863478 5.015582 5.094896 6.559189 4.371539 3.638283 3.216045 0.000000 2.524093 8.503574 4.004205 6.761662 4.643839 5.094991 5.942910 6.300733 3.318593 1.106114 8.992336 9.508389 3.133585 9.138468 4.307099 5.128023 6.582315 7.157215 4.326804 3.133132 3.646396 1.785888 0.000000 2.521784 7.291295 3.276049 5.640973 3.885889 4.147830 4.986957 5.192583 4.083605 1.104104 7.591352 8.541634 3.076852 7.869417 3.818702 4.274232 5.673033 5.997871 4.950389 4.326712 4.372197 1.786890 1.791829 0.000000 7.320976 2.530579 5.673402 3.312855 4.652795 5.555222 3.438231 4.586719 8.284418 7.620135 1.105871 3.357550 8.152826 3.746876 5.117058 6.532825 2.912540 4.985784 8.453552 9.306349 7.942437 7.230849 8.719147 7.391376 0.000000 7.298726 2.522174 5.644871 3.284756 5.016639 5.173426 3.924710 4.123614 8.576166 7.614330 1.104157 4.083541 7.839609 3.072382 5.715980 5.964918 3.884131 4.227766 8.731476 9.563770 8.453338 7.450519 8.708429 7.175030 1.786695 0.000000 8.505593 2.525103 6.761992 4.007939 5.955419 6.290876 4.661116 5.083471 9.533828 8.992621 1.106170 3.316466 9.121591 3.135724 6.601377 7.140763 4.338909 5.106393 9.564278 10.584767 9.306585 8.740315 10.098506 8.688677 1.786466 1.791843 0.000000 7.291969 2.521783 5.641272 3.275889 4.986761 5.192837 3.885374 4.147902 7.592689 8.541844 4.083610 1.104104 7.870146 3.076944 5.672560 5.998124 3.817517 4.274152 7.176681 8.690056 7.392724 8.397448 9.533349 8.701544 4.372167 4.950393 4.326754 0.000000 7.325727 2.531021 5.679696 3.313082 4.640824 5.574275 3.417257 4.606812 7.645191 8.243122 3.354815 1.105789 8.180488 3.748651 5.094845 6.559543 2.862717 5.015657 7.452166 8.741684 7.232283 7.885187 9.271949 8.397452 3.215962 4.371478 3.638123 1.786894 0.000000 8.504015 2.524085 6.761888 4.004163 5.942929 6.300871 4.643694 5.095007 8.993498 9.508287 3.318687 1.106112 9.138892 3.133500 6.582218 7.157326 4.306623 5.127899 8.709923 10.099668 8.720395 9.271661 10.562500 9.532998 3.646563 4.326867 3.133223 1.791828 1.785879 0.000000 C8H18N2Si2 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 0 180.26999999999992 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3/rA:30SiSiNNC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s1;s2;s2;s1;s2;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7026945 0.2806341 0.2764767 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= 6786 NPrTT= 32182 LenC2= 6129 LenP2D= 19235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.18D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1002.82640580230 -1002.97642233894 -0.150016536644 -1003.20951007012 -0.233087731175 -1003.21052595347 -0.001015883354 -1003.21351141905 -0.002985465577 -1003.21365928785 -0.000147868803 -1003.21366789605 -0.000008608195 -1003.21398136295 -0.000313466904 -1003.21398181339 -0.000000450440 -1003.21398180373 0.000000009662 -1003.21398185074 -0.000000047009 -1003.21398185263 -0.000000001887 -1003.21398185308 -0.000000000452 -1003.21398185319 -0.000000000110 -1003.21398185322 -0.000000000033 -1003.21398185 15 9.990026769182e+02 -4.124502022731e+03 1.241897663025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 2818572288 MDV= 2707777350 LenX= 2707777350 LenY= 2707747325 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 3.44D+02 1.20D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 1.19D+02 3.33D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 4.67D-01 1.00D-01. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 2.41D-04 3.13D-03. 48 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 4.84D-08 4.08D-05. 5 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 2.30D-12 2.27D-07. 1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 2.84D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.106 0.090 117.000 0.000 0.002 125.485 339.970 -0.242 172.442 0.000 0.006 215.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.100S 2017-07-21T23:49:43.000+02:00 -65.45582 -65.45582 -13.98893 -13.98892 -9.91529 -9.91481 -9.91107 -9.91058 -9.87357 -9.87356 -9.87329 -9.87328 -5.07663 -5.07661 -3.48853 -3.48853 -3.48673 -3.48672 -3.48557 -3.48556 -0.84520 -0.79282 -0.68011 -0.64221 -0.63628 -0.61241 -0.61241 -0.60144 -0.56033 -0.49337 -0.46791 -0.43843 -0.41639 -0.40913 -0.37627 -0.37465 -0.36365 -0.36204 -0.35889 -0.35488 -0.34975 -0.34748 -0.34740 -0.33276 -0.32790 -0.31628 -0.29795 -0.29046 -0.28366 -0.28156 -0.27016 -0.24238 -0.22305 -0.09720 -0.02073 0.02974 0.04757 0.05551 0.05753 0.05779 0.05945 0.07405 0.09455 0.09529 0.10620 0.11745 0.12010 0.12855 0.13258 0.15123 0.15141 0.15495 0.16266 0.18038 0.18146 0.18829 0.19087 0.19261 0.19673 0.19791 0.21124 0.21615 0.23708 0.25775 0.25938 0.26027 0.26903 0.27114 0.27569 0.27687 0.27928 0.28796 0.29890 0.32537 0.34373 0.34757 0.35639 0.35986 0.36220 0.38869 0.39099 0.39125 0.39465 0.40532 0.41962 0.43009 0.43759 0.45774 0.47791 0.47985 0.48022 0.50037 0.51612 0.54455 0.55547 0.60744 0.63930 0.64054 0.68123 0.70867 0.73554 0.77009 0.81968 0.84548 0.86847 0.88377 0.89986 0.91027 0.94922 0.96313 0.99391 0.99860 1.02497 1.03948 1.06174 1.06300 1.07532 1.07684 1.07705 1.08151 1.10238 1.11975 1.12548 1.14009 1.14647 1.17083 1.18772 1.19477 1.29593 1.32234 1.41816 1.55854 4.93525 4.96005 4.96318 4.97334 5.03174 5.06005 5.57923 5.63354 22.38190 22.40220 22.59204 22.59588 22.59591 22.59707 22.70560 22.72676 31.47511 31.57405 142.91809 142.97498 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 Si Si N N C C C C C C C C H H H H H H H H H H H H H H H H H H 1.099395 1.099394 -0.595426 -0.595425 -0.118814 -0.148202 -0.118810 -0.148202 -1.007096 -1.008252 -1.007081 -1.008267 -0.101310 -0.101311 0.209576 0.223430 0.209574 0.223431 0.251044 0.234103 0.237876 0.237413 0.234725 0.251535 0.237886 0.251041 0.234094 0.251540 0.237400 0.234738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si Si N N C C C C C C C C 0.998085 0.998082 -0.595426 -0.595425 0.090763 0.075228 0.090764 0.075228 -0.284073 -0.284578 -0.284059 -0.284589 0.00000 1.94010686e-05 -9.92607325e-06 -4.14978331e-01 2.15106347e+02 8.98687447e-02 1.17000475e+02 6.60445353e-06 2.01554235e-03 1.25484948e+02 -31.0598 -3.0105 -0.0022 -0.0020 -0.0012 8.0343 14.5156 17.6122 28.5038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.0328 14.1771 28.4338 70.6362 93.5962 110.8254 115.4280 118.6727 132.9480 139.5609 168.2255 171.8764 200.1403 216.7207 257.2349 266.7634 327.9771 336.5022 441.3778 496.6763 572.3855 625.3227 636.0774 640.7746 646.5586 665.4276 668.1929 684.3360 691.6979 693.6629 695.2059 755.0205 758.8323 809.2633 810.4888 835.9334 863.1695 896.2243 897.1924 902.4116 902.8920 907.3009 926.9159 977.4534 1062.9497 1072.3329 1075.6363 1098.7115 1240.0497 1297.1246 1297.2789 1303.0745 1305.4843 1308.7528 1332.1583 1410.1888 1440.2685 1440.3565 1443.9619 1444.4021 1449.1257 1449.4259 1455.7128 1456.0981 1644.3292 1718.6317 2115.0449 2115.8679 2982.6227 2982.6231 2984.0083 2984.1317 3081.0098 3081.0537 3083.4978 3083.6744 3096.4514 3096.4652 3097.2696 3097.3149 3142.2899 3160.3264 3173.6037 3190.4945 3.7504 2.7816 3.2197 3.7478 2.8931 1.4332 1.0466 1.5778 1.0854 1.0722 2.5813 2.8158 2.5121 3.7853 3.7952 3.5099 4.7500 3.4603 3.7699 5.2072 5.9132 3.9385 1.1163 1.0699 3.7890 1.3777 6.4687 1.3328 4.6438 2.8867 2.5766 1.2225 1.2057 1.4099 1.4017 1.2134 1.2163 1.2827 1.2881 1.4291 1.3798 1.4575 1.4092 2.5545 2.3456 9.5047 7.1218 7.4647 1.0863 1.2023 1.2024 1.3752 1.1923 1.3092 1.2197 1.4641 1.0523 1.0522 1.0547 1.0549 1.0483 1.0518 1.0484 1.0484 8.1308 6.8586 1.0408 1.0408 1.0345 1.0345 1.0344 1.0343 1.0979 1.0979 1.0973 1.0972 1.0986 1.0986 1.0986 1.0985 1.0843 1.0857 1.1001 1.1008 0.0021 0.0003 0.0015 0.0110 0.0149 0.0104 0.0082 0.0131 0.0113 0.0123 0.0430 0.0490 0.0593 0.1047 0.1480 0.1472 0.3010 0.2309 0.4327 0.7568 1.1414 0.9074 0.2661 0.2588 0.9332 0.3594 1.7016 0.3678 1.3090 0.8184 0.7337 0.4106 0.4091 0.5440 0.5425 0.4996 0.5339 0.6070 0.6109 0.6857 0.6627 0.7069 0.7134 1.4379 1.5614 6.4395 4.8548 5.3092 0.9842 1.1919 1.1922 1.3758 1.1973 1.3212 1.2753 1.7154 1.2861 1.2862 1.2957 1.2967 1.2970 1.3019 1.3090 1.3097 12.9528 11.9358 2.7431 2.7453 5.4224 5.4224 5.4268 5.4269 6.1403 6.1405 6.1471 6.1473 6.2062 6.2063 6.2093 6.2092 6.3079 6.3887 6.5282 6.6017 0.0256 0.0000 0.0397 0.0000 0.0015 4.9439 0.0000 2.4465 0.1290 0.0061 0.9018 0.0011 5.9617 0.0003 45.3035 3.1179 1.5115 4.4169 0.0007 32.7754 0.0000 2.4172 1.4390 0.0314 38.3674 40.4025 3.7041 56.9199 0.0080 0.0106 24.5837 31.4152 46.8689 0.0179 63.1542 0.0003 0.0001 0.0248 246.5867 172.2269 68.2700 741.8387 1.9322 175.4019 53.0224 1.6892 25.5732 270.4465 1.6413 0.0191 89.5559 28.1747 29.9786 144.7681 0.0149 112.9528 0.0001 4.4438 0.0073 1.2981 24.1843 2.0825 19.5074 4.6727 97.0606 0.9696 30.1501 209.5357 22.3519 1.3326 23.9168 9.6502 0.2585 1.3941 68.0166 19.0320 6.0325 18.2232 18.3579 17.3261 0.0299 0.8482 29.5983 12.3680 14 14 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.06 0.00 0.00 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