Gaussian 09 GINC-KIMIK2132 CBGUSER 000025276 EM64L-G09RevD.01 29-Apr-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 174.20989999999995 0 1 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,7,3,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:32SiNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2642.inp" -scrdir="/scratch/" chk=000025276.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 000025276 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 28 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 4 5 6 3 14 7 15 16 17 18 19 20 21 22 23 24 25 8 26 27 9 10 11 28 12 29 13 30 13 31 32 1.7185 1.872 1.8704 1.8703 1.4567 1.0196 1.5279 1.0975 1.0976 1.0941 1.0941 1.0943 1.0941 1.0942 1.0942 1.0942 1.0942 1.0941 1.5092 1.0985 1.0987 1.3861 1.3861 1.3949 1.0862 1.3948 1.0862 1.3949 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 3 2 2 2 7 7 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 3 3 3 8 8 26 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 5 6 6 3 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 26 27 26 27 27 9 10 10 11 28 28 12 29 29 13 30 30 13 31 31 12 32 32 108.8568 109.3868 109.6903 109.5857 109.5028 109.801 125.2028 111.1414 109.5052 110.9631 110.5663 109.7521 108.5716 109.9575 106.9405 110.8625 110.6642 110.8638 108.0945 108.1638 108.0827 110.6993 110.8902 110.8749 108.059 108.0704 108.1341 110.6095 110.9051 111.0735 108.0316 107.919 108.1822 113.104 109.9768 110.0571 109.209 108.8664 105.3274 119.3589 119.3735 121.2675 119.3662 121.1687 119.4649 119.3582 121.1635 119.4782 120.004 120.005 119.991 120.0168 120.0008 119.9824 119.9872 120.0018 120.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 14 14 14 2 2 2 15 15 15 16 16 16 3 3 26 26 27 27 7 7 10 10 7 7 9 9 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 14 3 14 3 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 15 16 7 15 16 8 26 27 8 26 27 8 26 27 9 10 9 10 9 10 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 -167.9091 56.7808 72.3747 -62.9355 -48.1127 176.5771 60.1805 -179.8878 -59.97 179.7731 -60.2952 59.6226 -59.7322 60.1995 -179.8827 179.3042 -60.7674 59.3714 60.0372 179.9656 -59.8955 -60.276 59.6524 179.7912 -177.0533 -57.2084 63.1332 -57.6525 62.1924 -177.466 62.711 -177.4441 -57.1025 167.282 46.7493 -70.9866 -56.8145 -177.3473 64.9169 178.0952 -59.5143 56.0887 -60.1974 62.193 177.7961 56.4841 178.8745 -65.5224 -90.0136 90.001 147.1687 -32.8168 32.6575 -147.328 179.9986 0.1424 -0.0162 -179.8725 179.9969 -0.142 0.0117 179.8728 0.0099 -179.9612 179.8686 -0.1025 -0.0008 179.9556 -179.8643 0.0921 0.0007 -179.9834 179.9719 -0.0122 -0.0053 179.9788 -179.9617 0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 6563 LenP2D= 21097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00146 0.00146 0.00420 0.00497 0.00720 0.01156 0.01477 0.01620 0.02157 0.02159 0.02161 0.02168 0.02193 0.02214 0.02237 0.02314 0.04222 0.04522 0.05128 0.05391 0.05564 0.05684 0.06001 0.06035 0.06069 0.06071 0.06166 0.06264 0.06727 0.09307 0.09634 0.10885 0.12955 0.13604 0.15288 0.15873 0.15960 0.15994 0.15999 0.16000 0.16001 0.16003 0.16010 0.16022 0.16026 0.16047 0.16154 0.16205 0.16411 0.16857 0.20826 0.21304 0.21434 0.21979 0.22010 0.22402 0.22713 0.22993 0.23650 0.25196 0.29816 0.32357 0.32617 0.33868 0.33900 0.34022 0.34144 0.34303 0.34329 0.34334 0.34342 0.34345 0.34361 0.34399 0.34468 0.35084 0.35262 0.35269 0.35276 0.35294 0.35970 0.38371 0.42373 0.43050 0.45961 0.46515 0.47013 0.47876 0.51075 RFO step: Lambda=-3.76740338D-08. 1 2 3 0.00117282 0.00000104 0.00000000 0.00000094 0.00000041 0.00000041 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 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 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 3.36955 3.60938 3.62079 3.62041 2.77394 1.93160 2.95730 2.09357 2.09999 2.08883 2.08896 2.08959 2.09082 2.09045 2.08861 2.09055 2.08856 2.09102 2.87079 2.09003 2.09364 2.68351 2.68322 2.67059 2.07424 2.67073 2.07418 2.67296 2.07156 2.67297 2.07154 2.07093 1.84730 1.93642 1.92403 1.93014 1.93802 1.88841 2.19310 2.08860 2.00111 1.98334 1.90186 1.94331 1.89094 1.89018 1.84874 1.93967 1.93303 1.94023 1.88092 1.88995 1.87767 1.94244 1.93862 1.92995 1.88004 1.88980 1.88078 1.93835 1.93297 1.93977 1.88921 1.87659 1.88477 1.95501 1.88030 1.88497 1.93936 1.93005 1.87098 2.10995 2.10845 2.06365 2.11191 2.08141 2.08982 2.11205 2.08102 2.09008 2.09671 2.09299 2.09348 2.09657 2.09292 2.09368 2.08548 2.09878 2.09892 -3.03419 0.07612 1.15454 -2.01834 -0.93704 2.17327 1.07812 -3.11485 -1.02835 -3.10651 -1.01629 1.07021 -1.00987 1.08035 -3.11633 -3.09143 -0.99675 1.09058 1.14738 -3.04112 -0.95380 -0.97872 1.11595 -3.07990 3.09543 -1.08801 1.00707 -1.14619 0.95355 3.04863 0.97506 3.07480 -1.11330 1.91675 -0.19352 -2.22639 -1.19493 2.97799 0.94511 -3.11751 -0.97951 1.03614 -1.00113 1.13687 -3.13066 0.99663 3.13464 -1.13290 -1.47984 1.60986 2.69930 -0.49419 0.62370 -2.56979 3.09206 -0.05966 0.00106 3.13252 -3.09223 0.05854 -0.00119 -3.13360 -0.00117 3.13573 -3.13259 0.00431 0.00143 -3.13510 3.13380 -0.00273 0.00138 3.13813 -3.13552 0.00124 -0.00150 -3.13826 3.13503 -0.00173 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00010 -0.00005 -0.00004 -0.00005 0.00006 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00031 0.00060 -0.00033 -0.00017 0.00034 -0.00013 -0.00011 0.00005 0.00013 -0.00011 0.00012 0.00002 -0.00002 -0.00002 0.00003 -0.00008 0.00028 -0.00017 0.00000 -0.00004 0.00002 -0.00043 0.00030 0.00026 -0.00009 -0.00012 0.00007 0.00023 -0.00008 -0.00011 0.00005 -0.00001 -0.00007 0.00004 -0.00013 0.00003 0.00001 0.00003 0.00000 -0.00007 0.00008 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00107 0.00117 -0.00101 0.00123 -0.00102 0.00122 -0.00257 -0.00245 -0.00235 -0.00213 -0.00201 -0.00191 -0.00217 -0.00205 -0.00195 -0.00069 -0.00088 -0.00043 -0.00057 -0.00077 -0.00032 -0.00081 -0.00101 -0.00056 0.00109 0.00125 0.00103 0.00072 0.00088 0.00066 0.00064 0.00080 0.00058 0.00068 0.00069 0.00057 -0.00146 -0.00145 -0.00157 -0.00012 -0.00016 -0.00020 -0.00005 -0.00009 -0.00014 -0.00004 -0.00008 -0.00013 0.00087 0.00094 0.00099 0.00106 0.00095 0.00103 0.00005 0.00001 -0.00002 -0.00007 -0.00005 -0.00002 0.00002 0.00005 0.00010 -0.00006 0.00014 -0.00001 -0.00008 0.00002 -0.00012 -0.00002 -0.00016 -0.00003 -0.00001 0.00012 0.00015 0.00002 0.00005 -0.00008 -0.00004 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00006 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0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00166 0.00097 -0.00146 0.00118 -0.00141 0.00122 -0.00295 -0.00279 -0.00279 -0.00258 -0.00242 -0.00242 -0.00266 -0.00250 -0.00250 -0.00070 -0.00086 -0.00044 -0.00053 -0.00069 -0.00027 -0.00085 -0.00101 -0.00059 0.00111 0.00135 0.00110 0.00087 0.00110 0.00086 0.00070 0.00093 0.00069 0.00032 0.00040 0.00039 -0.00219 -0.00212 -0.00213 -0.00011 -0.00005 -0.00013 -0.00012 -0.00006 -0.00014 -0.00015 -0.00009 -0.00017 0.00085 0.00095 0.00082 0.00092 0.00085 0.00095 0.00010 0.00008 0.00001 -0.00001 -0.00007 -0.00011 0.00002 -0.00002 -0.00012 0.00001 -0.00011 0.00003 0.00007 -0.00005 0.00011 -0.00001 0.00021 0.00008 0.00007 -0.00006 -0.00018 -0.00005 -0.00007 0.00007 3.36948 3.60937 3.62070 3.62032 2.77393 1.93156 2.95730 2.09355 2.09998 2.08883 2.08894 2.08960 2.09085 2.09044 2.08861 2.09053 2.08855 2.09104 2.87077 2.09003 2.09362 2.68352 2.68317 2.67056 2.07424 2.67075 2.07418 2.67296 2.07156 2.67295 2.07154 2.07093 1.84702 1.93701 1.92370 1.92984 1.93851 1.88824 2.19310 2.08859 2.00118 1.98328 1.90192 1.94333 1.89089 1.89026 1.84871 1.93970 1.93326 1.94000 1.88090 1.88993 1.87767 1.94204 1.93896 1.93019 1.87994 1.88967 1.88081 1.93861 1.93296 1.93956 1.88926 1.87657 1.88468 1.95511 1.88026 1.88492 1.93938 1.93004 1.87095 2.10988 2.10855 2.06364 2.11192 2.08143 2.08979 2.11205 2.08105 2.09005 2.09671 2.09297 2.09349 2.09658 2.09290 2.09369 2.08546 2.09879 2.09892 -3.03585 0.07709 1.15308 -2.01716 -0.93845 2.17449 1.07516 -3.11765 -1.03114 -3.10909 -1.01871 1.06780 -1.01253 1.07785 -3.11883 -3.09212 -0.99761 1.09014 1.14685 -3.04181 -0.95407 -0.97957 1.11495 -3.08049 3.09654 -1.08666 1.00817 -1.14533 0.95465 3.04949 0.97575 3.07574 -1.11261 1.91707 -0.19312 -2.22600 -1.19712 2.97587 0.94299 -3.11762 -0.97956 1.03601 -1.00125 1.13681 -3.13080 0.99648 3.13455 -1.13307 -1.47899 1.61080 2.70012 -0.49327 0.62455 -2.56884 3.09216 -0.05958 0.00107 3.13252 -3.09230 0.05843 -0.00117 -3.13362 -0.00130 3.13574 -3.13270 0.00434 0.00150 -3.13515 3.13391 -0.00274 0.00159 3.13821 -3.13545 0.00118 -0.00169 -3.13831 3.13496 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.007162 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.987981e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 4 5 6 3 14 7 15 16 17 18 19 20 21 22 23 24 25 8 26 27 9 10 11 28 12 29 13 30 13 31 32 1.7831 1.91 1.916 1.9158 1.4679 1.0222 1.5649 1.1079 1.1113 1.1054 1.1054 1.1058 1.1064 1.1062 1.1052 1.1063 1.1052 1.1065 1.5192 1.106 1.1079 1.4201 1.4199 1.4132 1.0976 1.4133 1.0976 1.4145 1.0962 1.4145 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 3 2 2 2 7 7 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 3 3 3 8 8 26 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 5 6 6 3 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 26 27 26 27 27 9 10 10 11 28 28 12 29 29 13 30 30 13 31 31 12 32 32 105.8425 110.9486 110.2386 110.5889 111.0403 108.1978 125.6552 119.6677 114.6553 113.6372 108.9687 111.3436 108.343 108.2994 105.9251 111.1349 110.7545 111.1673 107.7685 108.2862 107.5825 111.2934 111.0749 110.5779 107.7182 108.2774 107.7607 111.0593 110.7508 111.1404 108.2436 107.5205 107.9892 112.0138 107.7333 108.0006 111.1169 110.5836 107.1991 120.8914 120.8055 118.2385 121.0036 119.2558 119.7381 121.0115 119.2338 119.7526 120.1326 119.9194 119.9475 120.1247 119.9154 119.9592 119.489 120.2512 120.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 14 14 14 2 2 2 15 15 15 16 16 16 3 3 26 26 27 27 7 7 10 10 7 7 9 9 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 14 3 14 3 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 15 16 7 15 16 8 26 27 8 26 27 8 26 27 9 10 9 10 9 10 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 -173.846 4.3614 66.1502 -115.6423 -53.6882 124.5192 61.7715 -178.468 -58.92 -177.9897 -58.2292 61.3188 -57.8611 61.8995 -178.5526 -177.1257 -57.1095 62.4856 65.7402 -174.2436 -54.6485 -56.0767 63.9394 -176.4654 177.355 -62.3385 57.701 -65.6721 54.6343 174.6738 55.8667 176.1732 -63.7873 109.8217 -11.0878 -127.563 -68.4645 170.626 54.1508 -178.6204 -56.1218 59.3666 -57.3605 65.1381 -179.3734 57.1028 179.6014 -64.9101 -84.7886 92.238 154.6584 -28.315 35.7353 -147.2381 177.1617 -3.4184 0.0605 179.4805 -177.1718 3.354 -0.068 -179.5422 -0.0671 179.6639 -179.4842 0.2468 0.0821 -179.6281 179.5535 -0.1566 0.0788 179.8017 -179.6521 0.0708 -0.0862 -179.8091 179.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.20989999999995 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,7,3,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:32SiNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.718500 0.000000 2.821618 1.456721 0.000000 1.871958 2.921804 4.322623 0.000000 1.870365 2.930084 3.655769 3.057751 0.000000 1.870308 2.935507 3.447451 3.056143 3.060448 0.000000 4.108607 2.459527 1.527945 5.281703 5.052088 4.758918 0.000000 5.341393 3.811642 2.534187 6.695015 6.077308 5.721653 1.509216 0.000000 6.109611 4.602765 3.348217 7.513535 6.491154 6.680156 2.500091 1.386146 0.000000 6.010296 4.626550 3.348249 7.371321 6.921445 5.986352 2.500218 1.386076 2.415999 0.000000 7.351323 5.913518 4.575548 8.834319 7.656860 7.739375 3.781925 2.400729 1.394896 2.789782 0.000000 7.268951 5.931975 4.575494 8.713640 8.024830 7.149131 3.781887 2.400529 2.789554 1.394846 2.415804 0.000000 7.861230 6.478641 5.079296 9.369342 8.352296 7.946212 4.281385 2.772168 2.416058 2.416141 1.394872 1.394838 0.000000 2.292736 1.019567 2.037980 3.072381 3.133474 3.837605 2.636604 4.040241 4.625906 5.058114 6.000659 6.339723 6.738416 0.000000 3.012631 2.109489 1.097546 4.616754 3.973340 2.982732 2.146492 2.770077 3.766089 3.133828 4.792139 4.312983 5.017463 2.952426 0.000000 3.168075 2.099387 1.097590 4.809696 3.398275 3.908296 2.164291 2.762935 3.135590 3.740031 4.301746 4.760255 4.992030 2.418586 1.763897 0.000000 2.481953 3.157856 4.508012 1.094111 4.012160 3.265798 5.258151 6.692117 7.650650 7.236588 8.962051 8.611240 9.387814 3.386640 4.713862 5.201872 0.000000 2.479294 3.865004 5.196576 1.094130 3.269375 3.266635 6.274133 7.641406 8.450978 8.270311 9.744306 9.588005 10.257156 4.075044 5.376143 5.600267 1.771384 0.000000 2.482100 3.156270 4.603625 1.094293 3.266918 4.011081 5.416082 6.873205 7.557852 7.706238 8.922934 9.048889 9.591756 2.938698 5.120993 4.991663 1.772293 1.771399 0.000000 2.478298 3.871470 4.649152 3.267393 1.094102 3.273238 6.079887 7.099389 7.543333 7.867698 8.675658 8.959077 9.324736 4.121067 4.828315 4.428840 4.272204 3.102037 3.568590 0.000000 2.480955 3.173138 3.444679 4.012772 1.094226 3.271054 4.889034 5.678991 5.979998 6.492903 7.030140 7.471242 7.710649 3.478499 3.664408 2.935842 4.873742 4.273137 4.272383 1.771056 0.000000 2.480725 3.161840 3.971764 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74951 1.22061 0.89557 1.08598 0.79917 0.21266 1.97461 1.97679 1.97604 0.01117 0.00949 0.01003 0.41598 0.45476 0.44332 0.07803 0.17461 0.12792 1.15919 0.83123 0.80541 0.84533 0.96190 1.07288 1.08132 0.20249 0.38959 0.38685 1.17431 0.81424 0.73359 0.60848 0.79876 0.95160 0.89081 0.01623 0.23326 0.12501 1.17411 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0.25792 0.51801 0.28833 0.52121 0.23790 0.52088 0.23409 0.52133 0.25022 0.52124 0.24981 0.52073 0.24764 0.2111 -0.6376 0.3310 0.7488 -85.5437 -82.5825 -91.4879 -1.1007 -1.8202 1.8692 0.9943 3.9555 -4.9498 -1.1007 -1.8202 1.8692 -140.9966 -1.7003 -9.6755 -55.4277 1.9431 21.6287 -38.3565 -1.3159 -10.0270 6.5757 -5465.3615 -595.2062 -468.0689 17.1966 -67.1595 -7.0389 0.5791 -12.1495 4.1939 -1007.8227 -1066.3298 -185.7242 20.3012 -36.5128 0.7711 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 0 174.20989999999995 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,7,3,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:32SiNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.783087 0.000000 2.895779 1.467904 0.000000 1.909999 2.947365 4.375306 0.000000 1.916038 3.048537 3.734447 3.145346 0.000000 1.915837 3.035342 3.607539 3.153736 3.103936 0.000000 3.922960 2.538867 1.564937 5.218889 5.106793 4.078914 0.000000 5.192118 3.872078 2.557167 6.656290 6.073712 5.169979 1.519158 0.000000 6.214150 4.686919 3.362283 7.581969 6.971586 6.459580 2.557253 1.420052 0.000000 5.689022 4.718923 3.428680 7.315303 6.424627 5.242677 2.556033 1.419897 2.437350 0.000000 7.438308 5.995100 4.598002 8.908222 8.024069 7.561488 3.859278 2.465994 1.413213 2.820079 0.000000 7.004548 6.020355 4.647049 8.681924 7.552632 6.549862 3.858577 2.466023 2.820207 1.413291 2.443606 0.000000 7.786858 6.569332 5.132766 9.402557 8.287350 7.605073 4.372986 2.854745 2.450480 2.450453 1.414470 1.414474 0.000000 2.455295 1.022160 2.109832 2.968026 3.769795 3.813455 2.880942 4.269604 4.886290 5.311217 6.259276 6.597307 7.006274 0.000000 2.905081 2.106977 1.107871 4.677947 3.345580 3.305154 2.183493 2.767159 3.725251 3.192500 4.746638 4.340182 5.006033 2.993944 0.000000 3.671111 2.139409 1.111269 5.019506 4.175432 4.643084 2.185411 2.765738 3.092227 3.807104 4.266897 4.811726 5.005730 2.468276 1.771411 0.000000 2.528321 3.185320 4.580259 1.105363 4.107417 3.358153 5.111456 6.609873 7.546234 7.309876 8.910972 8.711311 9.433325 3.018557 5.029723 5.294506 0.000000 2.523183 3.915573 5.282425 1.105427 3.344696 3.385567 6.145197 7.546021 8.543563 8.077916 9.837726 9.435236 10.242488 4.049254 5.425209 5.963915 1.785938 0.000000 2.529045 3.161869 4.609278 1.105763 3.376969 4.114579 5.587688 7.009075 7.767955 7.813006 9.106414 9.145102 9.730608 2.941890 5.026581 5.029694 1.792079 1.784143 0.000000 2.536738 3.999837 4.735278 3.417911 1.106415 3.284034 6.014659 6.980959 7.960328 7.198906 8.985023 8.316322 9.149109 4.703514 4.266545 5.252898 4.412530 3.248463 3.764275 0.000000 2.533624 3.268329 3.498475 4.104659 1.106217 3.347804 4.877935 5.600636 6.475017 5.811413 7.393967 6.819013 7.551041 4.128149 2.840229 3.867009 4.973365 4.378881 4.363484 1.786853 0.000000 2.526150 3.302592 4.064575 3.314270 1.105247 4.070476 5.548522 6.526731 7.249496 7.045072 8.318639 8.140816 8.725766 3.801893 3.862430 4.253214 4.343793 3.578327 3.171971 1.792414 1.786394 0.000000 2.533265 3.987653 4.634556 3.423730 3.278461 1.106271 5.177149 6.216486 7.518648 6.175642 8.576789 7.424586 8.540244 4.736541 4.232562 5.626388 3.730745 3.288347 4.430726 3.074353 3.613979 4.289081 0.000000 2.528311 3.288292 3.883482 3.327502 4.071736 1.105218 3.974321 5.145148 6.455946 5.264963 7.602910 6.618940 7.677793 3.875654 3.811677 4.971514 3.156322 3.637721 4.344509 4.294123 4.371691 4.946100 1.791892 0.000000 2.534545 3.257899 3.360127 4.112243 3.347533 1.106518 3.745857 4.567278 5.901610 4.415802 6.872416 5.644695 6.768064 4.171916 2.792685 4.387187 4.353072 4.411515 4.977634 3.618374 3.216187 4.369891 1.784726 1.789209 0.000000 3.714478 2.746022 2.174079 4.970276 5.102553 3.407272 1.105996 2.177548 3.439039 2.707629 4.622362 4.106059 4.892861 3.192412 2.519651 3.084081 4.756502 5.797222 5.538945 5.868527 4.951062 5.714114 4.486605 3.115744 3.095351 0.000000 4.347618 2.775594 2.179009 5.299249 5.689243 4.725576 1.107909 2.172272 2.732495 3.411466 4.121610 4.601160 4.889048 2.707011 3.085669 2.524119 5.040985 6.311433 5.546619 6.629117 5.611454 5.991874 5.829633 4.468859 4.595140 1.781949 0.000000 6.240089 4.558008 3.413605 7.410687 7.052736 6.756148 2.759030 2.178273 1.097642 3.433000 2.177359 3.917815 3.442901 4.537262 4.038678 2.937158 7.345028 8.435823 7.461741 8.096243 6.675734 7.186636 7.840212 6.723675 6.352572 3.766795 2.538515 0.000000 5.272383 4.615747 3.528511 6.916238 6.056364 4.503028 2.756652 2.177869 3.432850 1.097610 3.917662 2.177560 3.442970 5.319597 3.121050 4.171919 6.905727 7.574218 7.544384 6.706633 5.480214 6.813963 5.357855 4.510239 3.612135 2.486084 3.724570 4.340859 0.000000 8.277874 6.746831 5.391282 9.677184 8.812523 8.543403 4.733958 3.455581 2.178141 3.916284 1.096224 3.438320 2.179574 6.906055 5.622891 4.891731 9.681602 10.643510 9.781449 9.811336 8.191385 9.005295 9.571152 8.588226 7.892667 5.575370 4.829014 2.504464 5.013860 0.000000 7.574977 6.786672 5.465565 9.304113 8.037469 6.899140 4.732814 3.455525 3.916398 2.178159 3.438386 1.096211 2.179694 7.444617 5.004836 5.720772 9.352694 9.974264 9.845390 8.699788 7.250267 8.711573 7.669021 6.990396 5.912752 4.802867 5.545943 5.013996 2.504694 4.346274 0.000000 8.826691 7.636060 6.187866 10.472956 9.232849 8.609293 5.468818 3.950630 3.444578 3.444638 2.182558 2.182647 1.095890 8.079161 6.007233 6.007037 10.522021 11.299114 10.794529 10.074541 8.439692 9.663356 9.510193 8.703333 7.728188 5.969644 5.965956 4.348730 4.348972 2.513814 2.514139 0.000000 1.6691834 0.2507252 0.2410467 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= 172 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 6571 LenP2D= 21098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.14D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -773.570261328866 -773.716727580167 -0.146466251301 -773.986753916882 -0.270026336715 -773.988871814608 -0.002117897726 -773.993826646761 -0.004954832153 -773.993925258566 -0.000098611806 -773.993943915368 -0.000018656801 -773.993945952620 -0.000002037252 -773.993892742887 0.000053209733 -773.993893115029 -0.000000372142 -773.993893085980 0.000000029049 -773.993893143232 -0.000000057252 -773.993893144913 -0.000000001681 -773.993893145184 -0.000000000272 -773.993893145181 0.000000000003 -773.993893145202 -0.000000000020 -773.993893145 16 7.713430659154e+02 -3.514699532797e+03 1.119185181178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.30468527e-02 -2.50857311e-01 1.30234985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022822300 0.012660064 0.011077574 -0.016549639 -0.005751568 -0.017996254 -0.000110832 0.002649965 -0.000119748 0.001765402 -0.001254564 -0.003880147 0.004556062 -0.003979485 0.006201911 -0.002601255 0.003675550 0.002636860 -0.007116071 0.001429504 -0.007152620 0.031600448 -0.002681943 -0.014901729 -0.008524808 -0.013015647 0.005318990 -0.007219125 0.014262534 0.003890536 -0.006109246 -0.011336398 0.003563225 -0.005192259 0.012101821 0.002706445 -0.012562885 0.000570840 0.005336312 -0.002819080 -0.003776843 -0.011728554 0.001708246 0.005025700 0.002914672 -0.008319165 -0.006757838 0.008575872 -0.001197499 0.004718653 -0.004566388 0.006977688 0.000445349 0.002519036 0.002220421 -0.006016244 -0.005197732 0.006883476 -0.001248412 0.005167088 -0.004921185 -0.001271192 0.005744757 0.000721606 -0.007284735 -0.002798882 0.005901820 0.001702072 0.003469126 -0.001586321 0.005596460 -0.003939478 -0.004556113 0.001615633 0.006322329 0.005232385 0.004682617 -0.001078111 0.003352292 -0.006839060 -0.001983808 0.004447884 -0.005145547 -0.002445123 0.004846028 0.004505334 -0.002883760 -0.003874409 -0.005630553 0.001664612 -0.003371351 0.005994934 0.001064243 -0.006404814 0.000352997 0.002498748 0.031600448 0.007399045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.010448617864 -774.010478875501 -0.000030257637 -774.010478850026 0.000000025476 -774.010478907565 -0.000000057539 -774.010478910180 -0.000000002616 -774.010478911171 -0.000000000991 -774.010478911206 -0.000000000035 -774.010478911194 0.000000000012 -774.010478911 8 7.703221919245e+02 -3.497790152289e+03 1.111345380835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 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 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 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-0.10668 -0.07458 -0.16558 -0.03345 -0.81557 -0.05025 2.86761 0.13666 -0.05627 -0.07565 -0.61576 0.07496 0.23668 0.09788 -0.08784 -0.30392 -0.09700 0.12323 0.13908 -0.21532 -0.23835 0.08254 -0.03333 -0.19786 3.91580 -0.12713 0.40003 -0.17868 -0.79498 0.03787 -0.20086 -0.33803 0.25070 -0.14313 -0.02313 -0.06364 0.32739 0.10516 -0.73523 0.19483 -0.91462 -0.18947 0.10776 -0.16450 -0.02246 0.87182 -0.06593 -0.89600 0.00662 0.61563 -1.12422 -0.79976 -0.79134 -0.21030 -0.15475 0.07345 0.24737 1.49563 3.35657 -0.37347 -0.09141 0.61814 -1.16319 2.00802 -0.00929 0.00478 -0.01046 0.01483 -0.09683 0.11680 -0.00097 -0.04903 0.00467 -0.00116 -0.00617 -0.00677 0.00818 -0.06535 -0.04032 0.00458 0.00314 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74951 1.22062 0.89568 1.08635 0.80221 0.24312 1.97261 1.97510 1.97555 0.01205 0.01059 0.01027 0.40087 0.43356 0.44043 0.09880 0.15287 0.13277 1.15916 0.83141 0.79537 0.81564 0.94358 1.14474 1.01527 0.24594 0.49130 0.33312 1.17438 0.81429 0.73312 0.61615 0.79110 0.92028 0.89504 0.03657 0.20774 0.16157 1.17416 0.81447 0.70321 0.83021 0.92816 0.90622 0.91964 0.27818 0.23536 0.25965 1.17418 0.81443 0.70359 0.82441 0.90171 0.91128 0.93428 0.23311 0.24117 0.27647 1.17418 0.81444 0.70332 0.82649 0.90150 0.94006 0.90597 0.23738 0.28973 0.23070 1.17430 0.81410 0.72507 0.68543 0.86315 0.91265 0.89263 0.08474 0.21944 0.17554 1.17443 0.81400 0.75805 0.39268 0.88855 0.86903 0.81397 -0.12084 -0.12839 0.03392 1.17440 0.81406 0.75172 0.55175 0.89762 0.87859 0.83399 0.07296 0.19250 0.23793 1.17440 0.81406 0.75215 0.54870 0.90426 0.88259 0.82231 0.14545 0.19042 0.17967 1.17442 0.81416 0.75590 0.51759 0.90350 0.88049 0.81811 0.08687 0.13678 0.13932 1.17442 0.81416 0.75587 0.51830 0.89464 0.88136 0.82591 0.01743 0.13554 0.20777 1.17442 0.81419 0.75456 0.53136 0.91255 0.86691 0.82384 0.14898 0.04963 0.16815 0.49852 0.21249 0.51728 0.27452 0.51616 0.25737 0.50306 0.25640 0.50271 0.25920 0.50300 0.25836 0.50283 0.27014 0.50313 0.26312 0.50311 0.26041 0.50280 0.26576 0.50318 0.26062 0.50338 0.26567 0.51259 0.26868 0.51308 0.28738 0.51640 0.25479 0.51634 0.25270 0.51645 0.26136 0.51641 0.26117 0.51612 0.25780 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 Si N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.387034 -0.775528 -0.350248 -1.049259 -1.014648 -1.023764 -0.547066 0.504614 -0.405514 -0.413997 -0.227134 -0.225414 -0.244593 0.288991 0.208199 0.226463 0.240539 0.238093 0.238645 0.227028 0.233746 0.236485 0.231442 0.236197 0.230954 0.218734 0.199546 0.228808 0.230961 0.222191 0.222420 0.226077 0.00000 2.30364482e-01 -9.40705365e-02 -1.42400440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5855 -0.2391 -0.3619 0.7287 -84.4042 -86.4326 -87.8541 2.0181 -3.2124 5.4141 1.8261 -0.2023 -1.6238 2.0181 -3.2124 5.4141 -141.7200 0.8973 -20.5978 -48.3789 -4.3695 10.8761 -41.2222 2.1575 -8.1418 -5.9808 -5299.5713 -585.5924 -550.7955 102.1220 -15.1115 11.3818 -38.2715 19.4610 -38.2813 -994.2332 -1029.3758 -176.8870 37.3619 -0.4348 3.8280 0 -774.0104789 4.365E-9 1.381E-5 1.3576568,-0.150376,-1.2072808,1.500432,-2.3883645,4.025224 C01 [X(C11H19N1Si1)] 0.2303645 -0.0940705 -0.1424004 @ -0.000014794 -0.000011544 0.000003371 0.000004529 0.000068431 -0.000031902 -0.000015908 -0.000014279 -0.000007186 -0.000009338 -0.000019913 0.000008424 -0.000008048 0.000029050 -0.000027591 0.000026428 -0.000020000 -0.000008994 0.000016359 -0.000024681 0.000021841 -0.000008971 0.000019003 0.000010396 -0.000001138 -0.000005764 0.000004605 0.000012303 -0.000009492 -0.000021398 -0.000001014 0.000004195 -0.000002936 -0.000013485 0.000005901 -0.000011801 0.000006809 0.000005887 0.000011511 0.000006905 -0.000021288 0.000024503 -0.000000507 0.000001087 0.000000849 0.000004743 0.000000361 0.000014025 0.000009216 -0.000021421 -0.000004877 0.000002797 -0.000006369 -0.000005057 -0.000003314 -0.000013468 0.000016247 0.000002363 0.000013037 0.000002169 0.000006329 0.000006388 0.000014116 0.000006780 0.000005553 0.000018688 -0.000008111 0.000010470 -0.000015778 -0.000014075 -0.000000490 -0.000008619 -0.000006437 0.000001029 -0.000006200 0.000001428 -0.000004923 -0.000009204 -0.000002566 -0.000008495 0.000004279 -0.000001800 -0.000009367 0.000014068 -0.000002776 0.000003508 -0.000005896 0.000001209 -0.000000935 0.000010423 0.000002892 0.000010462 -0.000010897 0.000001192 0.000008066 -0.000001179 174.20989999999995 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,7,3,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:32SiNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000025276 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H19NSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.20989999999995 0 1 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,7,3,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:32SiNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4831.inp" -scrdir="/scratch/" chk=000025276-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 000025276 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 28 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000279 0.000057 0.138213 0.030516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.227694e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.1120889154 176 400 176 53 53 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 32 32 32 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 0 174.20989999999995 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,7,3,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:32SiNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.783087 0.000000 2.895779 1.467904 0.000000 1.909999 2.947364 4.375306 0.000000 1.916039 3.048537 3.734447 3.145346 0.000000 1.915836 3.035341 3.607538 3.153736 3.103936 0.000000 3.922960 2.538867 1.564937 5.218889 5.106793 4.078914 0.000000 5.192118 3.872078 2.557166 6.656290 6.073713 5.169979 1.519158 0.000000 6.214150 4.686919 3.362283 7.581969 6.971586 6.459580 2.557253 1.420052 0.000000 5.689023 4.718924 3.428680 7.315302 6.424628 5.242677 2.556034 1.419898 2.437351 0.000000 7.438308 5.995101 4.598002 8.908221 8.024069 7.561488 3.859279 2.465994 1.413214 2.820079 0.000000 7.004549 6.020355 4.647048 8.681924 7.552632 6.549862 3.858577 2.466024 2.820208 1.413291 2.443606 0.000000 7.786859 6.569332 5.132766 9.402556 8.287350 7.605073 4.372986 2.854745 2.450481 2.450453 1.414471 1.414474 0.000000 2.455295 1.022160 2.109832 2.968025 3.769795 3.813454 2.880942 4.269604 4.886290 5.311218 6.259276 6.597307 7.006274 0.000000 2.905081 2.106976 1.107870 4.677947 3.345581 3.305154 2.183493 2.767158 3.725251 3.192500 4.746638 4.340182 5.006033 2.993944 0.000000 3.671111 2.139409 1.111269 5.019506 4.175432 4.643083 2.185411 2.765738 3.092227 3.807104 4.266897 4.811726 5.005730 2.468276 1.771411 0.000000 2.528320 3.185321 4.580260 1.105362 4.107417 3.358153 5.111456 6.609873 7.546234 7.309876 8.910973 8.711311 9.433325 3.018557 5.029723 5.294506 0.000000 2.523182 3.915573 5.282425 1.105428 3.344696 3.385566 6.145196 7.546020 8.543562 8.077916 9.837726 9.435236 10.242488 4.049254 5.425208 5.963915 1.785938 0.000000 2.529045 3.161869 4.609278 1.105764 3.376969 4.114579 5.587688 7.009075 7.767955 7.813007 9.106414 9.145103 9.730608 2.941890 5.026581 5.029694 1.792079 1.784144 0.000000 2.536738 3.999836 4.735278 3.417912 1.106415 3.284033 6.014658 6.980959 7.960327 7.198905 8.985023 8.316322 9.149108 4.703513 4.266545 5.252898 4.412530 3.248463 3.764275 0.000000 2.533624 3.268328 3.498475 4.104660 1.106218 3.347804 4.877935 5.600636 6.475017 5.811413 7.393967 6.819013 7.551041 4.128149 2.840230 3.867009 4.973365 4.378881 4.363485 1.786853 0.000000 2.526150 3.302591 4.064575 3.314270 1.105247 4.070475 5.548521 6.526730 7.249495 7.045072 8.318639 8.140815 8.725766 3.801892 3.862429 4.253214 4.343793 3.578327 3.171970 1.792415 1.786394 0.000000 2.533265 3.987652 4.634556 3.423730 3.278460 1.106271 5.177148 6.216485 7.518647 6.175642 8.576789 7.424585 8.540243 4.736541 4.232562 5.626388 3.730745 3.288347 4.430726 3.074352 3.613979 4.289081 0.000000 2.528311 3.288292 3.883481 3.327502 4.071736 1.105219 3.974321 5.145148 6.455945 5.264963 7.602911 6.618940 7.677793 3.875654 3.811677 4.971514 3.156322 3.637721 4.344509 4.294123 4.371692 4.946100 1.791892 0.000000 2.534544 3.257899 3.360127 4.112243 3.347533 1.106517 3.745856 4.567278 5.901610 4.415802 6.872416 5.644695 6.768064 4.171916 2.792685 4.387188 4.353072 4.411514 4.977634 3.618374 3.216187 4.369890 1.784726 1.789209 0.000000 3.714478 2.746022 2.174078 4.970275 5.102553 3.407272 1.105995 2.177548 3.439039 2.707629 4.622362 4.106059 4.892861 3.192412 2.519651 3.084081 4.756502 5.797221 5.538945 5.868526 4.951062 5.714113 4.486605 3.115743 3.095350 0.000000 4.347618 2.775595 2.179009 5.299249 5.689244 4.725576 1.107909 2.172271 2.732495 3.411466 4.121610 4.601160 4.889048 2.707011 3.085669 2.524118 5.040985 6.311432 5.546619 6.629116 5.611454 5.991873 5.829633 4.468859 4.595140 1.781949 0.000000 6.240089 4.558008 3.413605 7.410686 7.052737 6.756147 2.759030 2.178273 1.097641 3.433000 2.177360 3.917816 3.442902 4.537262 4.038677 2.937158 7.345028 8.435823 7.461741 8.096243 6.675734 7.186636 7.840211 6.723675 6.352572 3.766794 2.538514 0.000000 5.272383 4.615747 3.528510 6.916238 6.056364 4.503028 2.756652 2.177868 3.432850 1.097609 3.917662 2.177559 3.442969 5.319597 3.121050 4.171919 6.905727 7.574218 7.544384 6.706632 5.480214 6.813963 5.357855 4.510240 3.612135 2.486084 3.724570 4.340858 0.000000 8.277875 6.746831 5.391283 9.677184 8.812524 8.543403 4.733958 3.455582 2.178142 3.916284 1.096223 3.438320 2.179575 6.906055 5.622891 4.891731 9.681603 10.643510 9.781450 9.811336 8.191386 9.005295 9.571152 8.588226 7.892668 5.575370 4.829014 2.504464 5.013860 0.000000 7.574977 6.786672 5.465564 9.304113 8.037469 6.899140 4.732814 3.455525 3.916399 2.178159 3.438386 1.096211 2.179693 7.444617 5.004837 5.720772 9.352695 9.974264 9.845391 8.699788 7.250267 8.711573 7.669021 6.990396 5.912753 4.802868 5.545943 5.013996 2.504694 4.346273 0.000000 8.826691 7.636061 6.187866 10.472956 9.232850 8.609293 5.468819 3.950630 3.444579 3.444638 2.182558 2.182647 1.095890 8.079161 6.007233 6.007037 10.522022 11.299114 10.794529 10.074541 8.439692 9.663356 9.510192 8.703333 7.728188 5.969645 5.965956 4.348731 4.348972 2.513814 2.514138 0.000000 C11H19NSi 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 0 174.20989999999995 AuxInfo=1/0/N:4,5,6,13,11,12,9,10,7,3,8,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:32SiNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s8;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6691833 0.2507252 0.2410467 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 6571 LenP2D= 21098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.14D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -773.617735304798 -773.768665731543 -0.150930426746 -774.003063373275 -0.234397641731 -774.004500891457 -0.001437518182 -774.010215622475 -0.005714731018 -774.010288387063 -0.000072764588 -774.010291274881 -0.000002887818 -774.010458295660 -0.000167020779 -774.010458348951 -0.000000053290 -774.010458668234 -0.000000319283 -774.010458836170 -0.000000167936 -774.010458843847 -0.000000007677 -774.010458844056 -0.000000000209 -774.010458844102 -0.000000000046 -774.010458844084 0.000000000018 -774.010458844 15 7.703222199944e+02 -3.497790296783e+03 1.111345529030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 4160749568 MDV= 4039321591 LenX= 4039321591 LenY= 4039290174 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095576. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 2.52D+02 7.62D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 5.19D+01 1.95D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 2.01D-01 5.99D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.58D-05 8.43D-04. 48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 6.56D-09 9.46D-06. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 5.14D-13 6.09D-08. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.72D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.243 -4.409 143.094 -14.000 -2.280 108.314 286.634 -6.426 272.291 -36.586 -6.720 172.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.500S 2017-04-29T11:59:44.000+02:00 -65.44515 -13.95737 -9.91906 -9.90855 -9.90157 -9.90151 -9.90025 -9.89879 -9.89873 -9.88988 -9.86938 -9.86476 -9.86234 -5.06436 -3.47597 -3.47447 -3.47393 -0.78212 -0.76823 -0.69584 -0.66790 -0.64104 -0.62425 -0.60811 -0.60290 -0.55314 -0.53994 -0.51390 -0.45471 -0.44848 -0.41476 -0.40475 -0.39570 -0.37569 -0.36749 -0.36231 -0.35758 -0.35708 -0.35273 -0.34139 -0.33832 -0.33436 -0.33188 -0.31594 -0.30893 -0.29567 -0.29016 -0.27952 -0.26174 -0.26145 -0.22041 -0.21413 -0.16729 -0.03271 -0.03110 0.05138 0.06573 0.07195 0.08456 0.09672 0.10023 0.11085 0.11300 0.11795 0.12892 0.13420 0.13982 0.14296 0.15316 0.15454 0.16259 0.16999 0.17499 0.17801 0.18241 0.18412 0.18723 0.19740 0.20815 0.21191 0.21511 0.22657 0.23364 0.24691 0.25465 0.26122 0.26883 0.27400 0.27713 0.28646 0.29386 0.29679 0.30247 0.32287 0.32603 0.33248 0.34196 0.36018 0.36203 0.36844 0.37132 0.37482 0.39217 0.40336 0.40533 0.40902 0.41949 0.42439 0.43382 0.44051 0.45674 0.47796 0.48746 0.49996 0.51555 0.52633 0.53515 0.54996 0.57017 0.61528 0.62899 0.63772 0.66672 0.68201 0.72167 0.74710 0.76189 0.77421 0.84281 0.87291 0.89740 0.89919 0.90700 0.91816 0.92892 0.94820 0.97803 0.97882 1.03646 1.03927 1.05259 1.06531 1.07288 1.09054 1.10132 1.11060 1.11577 1.13546 1.15577 1.15698 1.16357 1.17954 1.20846 1.22981 1.25081 1.32468 1.35619 1.44433 1.50294 4.98444 4.99857 5.05516 5.58060 22.31706 22.52466 22.55854 22.58227 22.59708 22.60742 22.61445 22.65042 22.68000 22.68586 22.78193 31.50801 142.92815 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 Si N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.387204 -0.775638 -0.350132 -1.049440 -1.014666 -1.023635 -0.547139 0.504569 -0.405438 -0.413986 -0.227132 -0.225422 -0.244627 0.288999 0.208218 0.226424 0.240568 0.238135 0.238686 0.227028 0.233736 0.236482 0.231395 0.236129 0.230910 0.218716 0.199575 0.228812 0.230939 0.222199 0.222428 0.226100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si N C C C C C C C C C C C 1.387204 -0.486639 0.084510 -0.332051 -0.317419 -0.325200 -0.128847 0.504569 -0.176626 -0.183047 -0.004933 -0.002994 -0.018527 0.00000 2.34082578e-01 -1.58229600e-01 -4.86752607e-02 1.92242953e+02 -4.40869585e+00 1.43094161e+02 -1.39997704e+01 -2.27958325e+00 1.08313814e+02 -15.3659 -9.8393 -5.8127 -0.0017 -0.0007 -0.0006 13.0028 22.0532 34.7997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5210 21.4229 34.7929 47.9252 88.6374 102.5584 134.2191 140.7748 149.8120 167.1087 189.7533 211.6658 240.2144 258.3736 316.2221 335.5444 375.7301 403.7266 406.0342 503.3349 563.6011 591.4326 617.6607 679.1390 696.0251 704.8535 721.1137 732.3116 757.7020 779.5690 803.6712 814.7387 828.4843 854.0192 899.1353 900.9231 912.3102 927.8412 974.8044 989.4397 991.0720 1001.7865 1011.1640 1026.0333 1088.3384 1120.9179 1153.8464 1171.2358 1185.6519 1214.4334 1264.1292 1281.8470 1289.0000 1292.5680 1303.8785 1325.2035 1342.0171 1381.0551 1401.4665 1438.4033 1439.3583 1443.5831 1446.8942 1451.2856 1454.8761 1461.8756 1468.5381 1481.6297 1482.3646 1591.1550 1613.1060 2943.9970 2975.3452 2977.3532 2982.7112 2983.7082 3011.5950 3052.8161 3074.4955 3078.2573 3084.6412 3085.5032 3087.3134 3088.5448 3112.4537 3112.5095 3129.5858 3141.2210 3160.4647 3542.5606 3.0464 3.5052 3.6246 2.9803 3.5127 1.0631 1.0688 1.4756 1.4428 2.3134 2.5963 2.5336 3.0204 3.4140 2.2104 2.4244 2.1665 2.5458 2.0853 3.1949 4.1077 4.3375 6.3651 3.0239 3.0183 1.8551 2.2029 1.1923 1.9967 1.2509 1.3456 1.9985 2.1147 1.2474 1.5382 1.5437 1.4799 1.7095 1.3863 6.0737 1.4684 3.4209 1.6612 2.1845 1.5102 5.0042 1.1272 1.0512 1.1131 2.3782 1.3979 1.2040 1.2101 1.2078 1.1949 1.2596 1.2156 7.5945 1.2931 1.1158 1.9604 1.0567 1.0540 1.0521 1.0491 1.0479 1.0981 1.0887 2.3247 6.0408 6.1742 1.0641 1.0343 1.0342 1.0345 1.0619 1.0949 1.1040 1.0978 1.0975 1.0983 1.0987 1.0982 1.0979 1.0862 1.0875 1.0906 1.0958 1.1014 1.0749 0.0000 0.0009 0.0026 0.0040 0.0163 0.0066 0.0113 0.0172 0.0191 0.0381 0.0551 0.0669 0.1027 0.1343 0.1302 0.1608 0.1802 0.2445 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