Gaussian 09 GINC-KIMIK2020 CBGUSER 000262866 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.18059999999997 0 1 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,2,3,1/E:(1,2,3)/CRV:9.3,11.1/rA:32SiOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1;s1;s1;s6;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14210.inp" -scrdir="/scratch/" chk=000262866.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000262866 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 8 9 12 32 12 5 13 14 6 15 16 10 17 18 19 20 21 22 23 24 25 26 27 11 28 29 12 30 31 1.8868 1.8688 1.8686 1.8714 1.3822 0.9927 1.2072 1.5294 1.1139 1.1138 1.5398 1.1093 1.1091 1.5328 1.1068 1.1067 1.0999 1.0998 1.0995 1.0998 1.1 1.0996 1.1004 1.0992 1.0992 1.533 1.1085 1.1102 1.4971 1.1133 1.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 4 7 7 8 12 1 1 1 5 5 13 4 4 4 6 6 15 5 5 5 10 10 17 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 6 6 6 11 11 28 10 10 10 12 12 30 2 2 3 1 1 1 1 1 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 8 9 8 9 9 32 5 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 3 11 11 110.275 110.2745 107.3615 109.7226 109.5812 109.5899 112.8242 116.2216 106.9138 106.9468 110.2474 110.2559 105.6715 111.1085 110.4878 110.4842 109.3207 109.3492 105.9508 111.2111 109.6414 109.6828 110.1623 110.1706 105.8311 110.9636 111.0102 111.2275 107.7887 107.8531 107.8456 111.0384 110.9699 111.2247 107.7869 107.8418 107.8254 110.4478 111.4356 111.4501 107.6895 107.6938 107.9597 111.2256 110.1767 110.3058 109.8499 109.7041 105.4191 111.282 110.6591 110.9309 108.7419 110.1069 104.9143 119.1906 109.3615 131.4444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 32 32 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 28 28 28 29 29 29 10 10 30 30 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 1 1 1 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 5 13 14 5 13 14 5 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 11 6 15 16 6 15 16 6 15 16 10 17 18 10 17 18 10 17 18 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 2 3 2 3 2 3 -60.6408 175.787 62.9687 60.6903 -62.8819 -175.7003 -179.9701 56.4577 -56.3607 62.758 -177.3997 -57.31 -58.9009 60.9414 -178.9689 -179.2698 -59.4276 60.6622 177.4829 -62.6544 57.3809 -60.8579 59.0048 179.0401 59.5058 179.3685 -60.5962 -179.9814 -60.3265 60.3488 60.2455 179.9004 -59.4243 -60.2041 59.4507 -179.874 -0.2768 179.1178 -179.9711 -58.448 58.4723 -58.1449 63.3782 -179.7014 58.1517 179.6748 -63.4049 179.9877 57.9091 -57.895 57.7847 -64.2938 179.902 -57.7947 -179.8732 64.3226 179.6827 57.6229 -58.3537 -58.5414 179.3988 63.4222 57.8487 -64.2111 179.8123 176.3615 55.3381 -60.6835 -61.3894 177.5873 61.5657 54.0491 -66.9742 177.0042 158.2177 -22.4874 -79.6422 99.6527 34.7912 -145.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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= 6786 NPrTT= 32696 LenC2= 5956 LenP2D= 18937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.99D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00238 0.00325 0.00335 0.00369 0.00451 0.01140 0.01177 0.01183 0.02028 0.03295 0.03431 0.03441 0.03521 0.03592 0.03801 0.04585 0.04762 0.04784 0.04801 0.04904 0.05123 0.05314 0.05473 0.05902 0.06005 0.06020 0.06037 0.06068 0.06082 0.08265 0.08345 0.08383 0.08436 0.09822 0.11521 0.12160 0.12226 0.12275 0.12573 0.13339 0.13985 0.14652 0.15519 0.15933 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16095 0.19203 0.20390 0.21093 0.21360 0.21383 0.21891 0.21929 0.22020 0.23280 0.24940 0.25770 0.28673 0.29177 0.29229 0.31408 0.32180 0.32194 0.32243 0.32438 0.32618 0.32681 0.32715 0.32871 0.32945 0.32990 0.33308 0.33637 0.33687 0.33696 0.33706 0.33718 0.33731 0.33755 0.33772 0.35675 0.46192 0.48973 0.91896 RFO step: Lambda=-1.31473977D-08. 1 2 0.00108194 0.00000075 0.00000041 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.64329 3.62434 3.62477 3.62408 2.65935 1.88209 2.36240 2.92898 2.09885 2.09880 2.92404 2.09726 2.09716 2.91887 2.09827 2.09828 2.08971 2.09008 2.09019 2.08997 2.08968 2.09018 2.09002 2.09002 2.09010 2.91098 2.09198 2.09175 2.86439 2.09427 2.09338 1.91729 1.91636 1.90169 1.90882 1.90870 1.91092 1.90200 2.00798 1.88936 1.88944 1.91087 1.91129 1.84807 1.97540 1.91613 1.91592 1.89895 1.89956 1.85381 1.97069 1.90221 1.90243 1.91435 1.91550 1.85501 1.94550 1.93357 1.93907 1.87911 1.88336 1.88059 1.93453 1.94389 1.93890 1.87958 1.88098 1.88339 1.93767 1.93989 1.93849 1.88135 1.88140 1.88255 1.95695 1.91759 1.91828 1.90937 1.90868 1.84987 1.97819 1.93698 1.94037 1.87912 1.88237 1.84025 2.12244 1.93624 2.22451 -1.03855 3.10125 1.10546 1.06131 -1.08209 -3.07788 -3.12914 1.01066 -0.98513 1.07761 -3.11342 -1.02364 -1.02681 1.06535 -3.12806 -3.11926 -1.02710 1.06267 3.11568 -1.07518 1.02490 -1.06252 1.02980 3.12989 1.02857 3.12089 -1.06221 3.12703 -1.06216 1.03391 1.03112 3.12512 -1.06200 -1.06005 1.03395 3.13002 -0.00254 3.13668 -3.13539 -1.00994 1.02170 -1.00355 1.12191 -3.12964 1.01552 3.14097 -1.11058 -3.14141 1.00982 -1.00782 1.00671 -1.12525 3.14029 -1.00618 -3.13813 1.12741 -3.14101 1.01493 -1.01416 -1.01588 3.14006 1.11097 1.01593 -1.11132 -3.14041 3.12435 1.00732 -1.03506 -1.02690 3.13926 1.09688 0.99202 -1.12501 3.11579 3.11449 -0.02965 -1.01947 2.11957 0.95857 -2.18557 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 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 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00002 0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00000 0.00003 0.00022 -0.00015 -0.00010 0.00004 0.00003 -0.00004 0.00008 -0.00003 0.00001 -0.00006 -0.00003 0.00002 0.00001 0.00008 -0.00017 0.00020 -0.00014 0.00001 0.00010 0.00007 -0.00017 -0.00077 -0.00072 -0.00096 -0.00101 -0.00097 -0.00121 -0.00092 -0.00087 -0.00111 -0.00015 -0.00023 -0.00017 0.00006 -0.00002 0.00004 -0.00011 -0.00019 -0.00013 0.00016 0.00009 0.00013 -0.00007 -0.00014 -0.00010 0.00014 0.00007 0.00011 0.00008 0.00017 -0.00004 0.00009 0.00019 -0.00003 0.00007 0.00016 -0.00005 0.00037 0.00069 0.00021 0.00022 0.00026 0.00028 0.00028 0.00032 0.00029 0.00029 0.00033 0.00045 0.00041 0.00040 0.00044 0.00040 0.00039 0.00039 0.00034 0.00034 -0.00008 -0.00004 -0.00006 -0.00004 0.00001 -0.00001 -0.00008 -0.00003 -0.00005 0.00091 0.00057 0.00061 0.00088 0.00054 0.00058 0.00086 0.00052 0.00056 0.00122 0.00156 0.00148 0.00182 0.00152 0.00186 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 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0.00005 0.00003 0.00003 0.00010 0.00007 0.00008 0.00008 0.00006 0.00006 -0.00029 -0.00028 -0.00027 -0.00027 -0.00026 -0.00024 -0.00027 -0.00026 -0.00024 0.00037 0.00028 0.00032 0.00034 0.00026 0.00029 0.00035 0.00026 0.00029 0.00003 0.00005 0.00008 0.00012 0.00014 0.00017 0.00011 0.00013 0.00016 -0.00006 -0.00023 -0.00010 -0.00027 -0.00007 -0.00024 0.00002 0.00000 -0.00001 -0.00005 -0.00021 -0.00002 0.00006 0.00012 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00007 0.00000 0.00002 0.00000 -0.00005 0.00004 -0.00013 -0.00004 0.00002 -0.00016 0.00021 0.00011 0.00018 -0.00022 0.00021 0.00011 -0.00002 -0.00012 0.00006 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00005 -0.00002 0.00002 0.00001 -0.00006 -0.00001 -0.00012 0.00002 0.00010 -0.00002 0.00001 0.00001 -0.00003 -0.00008 0.00011 -0.00002 0.00000 0.00002 0.00021 -0.00015 -0.00007 0.00003 0.00002 -0.00005 0.00007 0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00005 -0.00019 0.00022 -0.00008 0.00001 0.00006 0.00011 -0.00017 -0.00144 -0.00142 -0.00166 -0.00175 -0.00173 -0.00197 -0.00162 -0.00161 -0.00185 -0.00027 -0.00036 -0.00027 -0.00003 -0.00012 -0.00003 -0.00019 -0.00029 -0.00019 0.00019 0.00010 0.00015 -0.00010 -0.00020 -0.00015 0.00012 0.00002 0.00008 0.00019 0.00028 0.00007 0.00022 0.00030 0.00010 0.00022 0.00030 0.00010 0.00025 0.00041 0.00027 0.00025 0.00029 0.00037 0.00036 0.00040 0.00037 0.00036 0.00040 0.00016 0.00012 0.00013 0.00017 0.00014 0.00015 0.00012 0.00009 0.00010 0.00029 0.00025 0.00026 0.00031 0.00026 0.00028 0.00027 0.00023 0.00024 0.00094 0.00062 0.00069 0.00100 0.00068 0.00076 0.00097 0.00065 0.00072 0.00116 0.00133 0.00138 0.00154 0.00146 0.00162 3.64331 3.62434 3.62476 3.62404 2.65914 1.88207 2.36247 2.92910 2.09882 2.09878 2.92405 2.09724 2.09715 2.91888 2.09827 2.09828 2.08970 2.09007 2.09017 2.08996 2.08967 2.09017 2.08999 2.09002 2.09010 2.91104 2.09197 2.09177 2.86439 2.09423 2.09342 1.91716 1.91632 1.90171 1.90866 1.90890 1.91103 1.90219 2.00776 1.88957 1.88955 1.91085 1.91117 1.84814 1.97540 1.91613 1.91589 1.89894 1.89956 1.85385 1.97074 1.90219 1.90245 1.91436 1.91544 1.85500 1.94538 1.93360 1.93917 1.87909 1.88337 1.88060 1.93450 1.94381 1.93900 1.87956 1.88097 1.88341 1.93788 1.93975 1.93842 1.88138 1.88142 1.88251 1.95702 1.91761 1.91825 1.90935 1.90864 1.84987 1.97818 1.93703 1.94019 1.87934 1.88229 1.84026 2.12250 1.93635 2.22434 -1.03998 3.09982 1.10379 1.05956 -1.08382 -3.07985 -3.13076 1.00905 -0.98698 1.07734 -3.11378 -1.02391 -1.02683 1.06523 -3.12809 -3.11945 -1.02739 1.06248 3.11587 -1.07509 1.02505 -1.06262 1.02960 3.12974 1.02869 3.12091 -1.06213 3.12722 -1.06188 1.03398 1.03134 3.12542 -1.06191 -1.05982 1.03426 3.13012 -0.00229 3.13709 -3.13513 -1.00969 1.02199 -1.00318 1.12226 -3.12925 1.01589 3.14133 -1.11018 -3.14126 1.00994 -1.00769 1.00688 -1.12511 3.14044 -1.00606 -3.13805 1.12751 -3.14072 1.01517 -1.01390 -1.01557 3.14032 1.11125 1.01620 -1.11109 -3.14016 3.12528 1.00795 -1.03437 -1.02590 3.13995 1.09764 0.99298 -1.12436 3.11652 3.11565 -0.02832 -1.01810 2.12112 0.96003 -2.18394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004131 0.001082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.633229e-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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 8 9 12 32 12 5 13 14 6 15 16 10 17 18 19 20 21 22 23 24 25 26 27 11 28 29 12 30 31 1.9279 1.9179 1.9181 1.9178 1.4073 0.996 1.2501 1.5499 1.1107 1.1106 1.5473 1.1098 1.1098 1.5446 1.1104 1.1104 1.1058 1.106 1.1061 1.106 1.1058 1.1061 1.106 1.106 1.106 1.5404 1.107 1.1069 1.5158 1.1082 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 4 7 7 8 12 1 1 1 5 5 13 4 4 4 6 6 15 5 5 5 10 10 17 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 25 25 26 6 6 6 11 11 28 10 10 10 12 12 30 2 2 3 1 1 1 1 1 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 8 9 8 9 9 32 5 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 3 11 11 109.8528 109.7995 108.9587 109.3674 109.3602 109.4874 108.9768 115.0487 108.2523 108.2569 109.4847 109.5087 105.8869 113.182 109.7864 109.7741 108.8015 108.837 106.2152 112.9121 108.9886 109.0015 109.6839 109.75 106.2841 111.4689 110.7856 111.1004 107.6653 107.9084 107.75 110.8406 111.3767 111.0905 107.6919 107.772 107.9102 111.0203 111.1478 111.0673 107.7933 107.7961 107.8623 112.1251 109.87 109.9096 109.3989 109.3591 105.9898 113.3418 110.9807 111.1753 107.6658 107.852 105.4385 121.6067 110.9381 127.4551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 32 32 1 1 1 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 28 28 28 29 29 29 10 10 30 30 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 1 1 1 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 5 13 14 5 13 14 5 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 11 6 15 16 6 15 16 6 15 16 10 17 18 10 17 18 10 17 18 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 2 3 2 3 2 -59.5042 177.6884 63.338 60.8084 -61.999 -176.3493 -179.2863 57.9063 -56.444 61.7425 -178.3856 -58.6504 -58.8317 61.0402 -179.2246 -178.7204 -58.8485 60.8866 178.5153 -61.6035 58.7226 -60.8779 59.0032 179.3293 58.9326 178.8138 -60.8601 179.1656 -60.8572 59.2386 59.0788 179.056 -60.8482 -60.7361 59.241 179.3368 -0.1455 179.7185 -179.6448 -57.8651 58.5389 -57.4992 64.2805 -179.3154 58.1848 179.9645 -63.6314 -179.9898 57.8582 -57.7441 57.68 -64.4721 179.9256 -57.6497 -179.8018 64.596 -179.9665 58.1511 -58.107 -58.2056 179.9121 63.6539 58.2085 -63.6738 -179.932 179.0119 57.7154 -59.3046 -58.8371 179.8665 62.8465 56.8383 -64.4582 178.5219 178.4473 -1.6986 -58.4114 121.4427 54.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.18059999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,2,3,1/E:(1,2,3)/CRV:9.3,11.1/rA:32SiOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1;s1;s1;s6;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.063498 0.000000 8.198193 2.235092 0.000000 1.886766 7.385663 6.779628 0.000000 2.906691 6.171226 5.347573 1.529383 0.000000 4.278280 4.861142 4.429799 2.531076 1.539836 0.000000 1.868769 9.418296 8.506793 3.081532 3.591889 4.998098 0.000000 1.868600 9.549935 8.326318 3.081383 3.592280 4.997875 3.056275 0.000000 1.871445 10.399105 9.770546 3.028113 4.440095 5.549053 3.055944 3.055969 0.000000 5.441906 3.675534 2.933881 3.892568 2.535432 1.532785 5.900121 5.900088 6.911559 0.000000 6.770439 2.350281 2.468009 5.061091 3.898863 2.530023 7.295597 7.298541 8.075448 1.533019 0.000000 7.942470 1.382234 1.207226 6.352004 5.036206 3.858695 8.324822 8.294962 9.379790 2.501468 1.497064 0.000000 2.454292 7.534008 7.001681 1.113901 2.181494 2.769324 4.013165 3.267304 3.145066 4.194410 5.188272 6.529911 0.000000 2.454724 7.437160 7.126974 1.113844 2.181559 2.769487 3.268702 4.013207 3.144732 4.194698 5.185856 6.552129 1.775305 0.000000 3.110240 6.393708 5.230638 2.181067 1.109265 2.175276 3.925675 3.162729 4.763416 2.757059 4.184843 5.134545 2.550115 3.106169 0.000000 3.110340 6.279705 5.396859 2.180922 1.109135 2.175546 3.162362 3.926641 4.763066 2.757532 4.181979 5.162801 3.105996 2.550265 1.771119 0.000000 4.551309 5.079948 4.757238 2.758002 2.177550 1.106766 5.613488 5.109564 5.610214 2.178030 2.769333 4.139844 2.530561 3.088733 2.535536 3.091714 0.000000 4.552263 4.935111 4.938327 2.758527 2.178067 1.106747 5.111464 5.614013 5.610681 2.178122 2.763941 4.173906 3.088838 2.531344 3.091926 2.536690 1.765824 0.000000 2.484522 8.859428 7.794725 3.320657 3.334839 4.749319 1.099896 3.263638 4.016795 5.391544 6.844002 7.725710 4.325842 3.638073 3.550715 2.672244 5.491311 4.971313 0.000000 2.485075 10.476266 9.479257 4.040439 4.616036 6.062027 1.099791 3.281333 3.267299 6.940049 8.362073 9.357306 4.865224 4.257313 4.819168 4.205843 6.633763 6.204897 1.777197 0.000000 2.487811 9.374712 8.694175 3.279312 3.866114 5.072238 1.099527 4.018068 3.280887 6.028635 7.311074 8.393706 4.264142 3.083847 4.458410 3.350122 5.751167 4.945360 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74952 1.22059 0.89592 1.08511 0.79721 0.25912 1.97572 1.97595 1.97590 0.00990 0.00983 0.00992 0.44528 0.44577 0.44350 0.13769 0.11826 0.13316 1.13232 0.85943 0.95108 0.87507 0.99745 1.21791 1.24935 0.20310 0.43937 0.49840 1.13245 0.85923 0.97482 0.82763 1.29813 1.07410 1.04029 0.43861 0.21628 0.34318 1.17420 0.81429 0.69716 0.79234 0.91904 0.89517 0.89489 0.17365 0.21142 0.24455 1.17429 0.81421 0.72152 0.61970 0.85690 0.88202 0.91782 0.03029 0.13917 0.19253 1.17430 0.81418 0.72436 0.61431 0.86424 0.87882 0.91582 0.03850 0.13563 0.19684 1.17413 0.81441 0.70408 0.82234 0.90679 0.92663 0.94156 0.23266 0.24879 0.26578 1.17413 0.81441 0.70407 0.82239 0.90714 0.92398 0.94394 0.23307 0.24612 0.26760 1.17413 0.81441 0.70417 0.82069 0.93445 0.93189 0.90653 0.25870 0.25559 0.22681 1.17427 0.81425 0.72271 0.61830 0.85164 0.88563 0.92929 0.04753 0.11662 0.22728 1.17422 0.81419 0.72597 0.63529 0.86421 0.89672 0.93548 0.07070 0.14447 0.23004 1.17463 0.81389 0.81104 0.21797 0.86596 0.85460 0.73337 0.09565 0.10571 0.16189 0.50582 0.27432 0.50584 0.27436 0.51416 0.28219 0.51431 0.28333 0.51471 0.29278 0.51489 0.29169 0.50543 0.25845 0.50513 0.25794 0.50533 0.26095 0.50513 0.25803 0.50536 0.25817 0.50528 0.26080 0.50517 0.26211 0.50565 0.26055 0.50567 0.26059 0.51297 0.27591 0.51053 0.26499 0.50382 0.24793 0.50438 0.24344 0.47391 0.15437 0.4216 1.3095 0.5115 1.4677 -80.8359 -88.0669 -83.5999 -4.4167 -2.4339 -2.7156 3.3316 -3.8993 0.5677 -4.4167 -2.4339 -2.7156 -203.8479 3.3950 5.2589 -26.9917 -0.2471 12.6232 -44.4929 7.3607 3.4093 11.9966 -5776.4914 -514.8366 -399.2977 -11.9670 -117.7706 19.7314 -19.7081 -58.0857 -15.3673 -1295.1734 -1181.1546 -150.6943 -63.7749 -30.6895 29.7868 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 0 168.18059999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,2,3,1/E:(1,2,3)/CRV:9.3,11.1/rA:32SiOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1;s1;s1;s6;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.255486 0.000000 8.241803 2.321043 0.000000 1.927946 7.553724 6.846941 0.000000 2.941031 6.322197 5.374006 1.549947 0.000000 4.346860 4.968282 4.447527 2.585492 1.547335 0.000000 1.917920 9.650026 8.412809 3.147518 3.622639 5.050078 0.000000 1.918146 9.658300 8.402182 3.146674 3.635243 5.052826 3.130126 0.000000 1.917782 10.678054 9.916931 3.130067 4.543235 5.712377 3.129689 3.132334 0.000000 5.515991 3.788945 2.917256 3.964789 2.577010 1.544599 5.942136 5.952757 7.075003 0.000000 6.863708 2.408844 2.482968 5.144964 3.946239 2.559483 7.359238 7.363033 8.270384 1.540423 0.000000 8.069405 1.407268 1.250130 6.474131 5.130205 3.921690 8.402894 8.402888 9.600736 2.553574 1.515771 0.000000 2.508360 7.632886 7.123382 1.110665 2.187310 2.813822 4.091129 3.337818 3.282195 4.255049 5.261879 6.647078 0.000000 2.508409 7.636440 7.144449 1.110639 2.187601 2.819547 3.350778 4.090007 3.269738 4.258869 5.268192 6.658547 1.772691 0.000000 3.117515 6.501325 5.317630 2.190583 1.109825 2.175518 3.929349 3.168158 4.838276 2.794904 4.226992 5.240272 2.551465 3.105981 0.000000 3.123143 6.498733 5.341975 2.190380 1.109767 2.175937 3.158655 3.960578 4.833078 2.795202 4.227771 5.249020 3.105595 2.547231 1.775150 0.000000 4.625818 5.094246 4.864001 2.808000 2.178350 1.110359 5.679809 5.163381 5.791062 2.184961 2.793050 4.205359 2.579024 3.137986 2.528154 3.090327 0.000000 4.629630 5.090965 4.891433 2.807307 2.178521 1.110363 5.176557 5.684991 5.786264 2.185816 2.794107 4.216624 3.127864 2.584498 3.090175 2.529699 1.776855 0.000000 2.540422 9.067289 7.648594 3.383076 3.356927 4.771091 1.105827 3.340700 4.099750 5.402367 6.870139 7.767896 4.390988 3.706031 3.550587 2.666504 5.524842 5.002981 0.000000 2.531255 10.700986 9.374060 4.110761 4.648714 6.116249 1.106021 3.348703 3.329744 6.977827 8.422584 9.428864 4.953151 4.349297 4.820576 4.205684 6.704385 6.276898 1.785618 0.000000 2.535594 9.666625 8.593997 3.351426 3.911826 5.148484 1.106082 4.097496 3.351903 6.096767 7.404868 8.493205 4.347880 3.179178 4.479011 3.361000 5.841853 5.035453 1.788432 1.786787 0.000000 2.532170 10.707644 9.362846 4.110556 4.658212 6.118189 3.348204 1.105962 3.334506 6.986109 8.425209 9.427740 4.339969 4.952927 4.209691 4.847679 6.264071 6.710337 3.648506 3.191222 4.366203 0.000000 2.539367 9.073190 7.634181 3.379416 3.367623 4.770744 3.340728 1.105811 4.101087 5.411172 6.871095 7.764981 3.685334 4.392115 2.666406 3.589347 4.980891 5.531360 3.174805 3.650907 4.356978 1.785860 0.000000 2.535663 9.681416 8.579225 3.350805 3.931602 5.154116 4.097384 1.106078 3.354708 6.114790 7.412439 8.494892 3.164960 4.341597 3.389522 4.514053 5.024373 5.843162 4.357669 4.365894 4.972837 1.786987 1.788437 0.000000 2.534313 11.644979 10.756294 4.099221 5.404542 6.679363 3.335329 3.352453 1.105993 7.973730 9.236869 10.520052 4.304675 4.288786 5.593688 5.586074 6.800634 6.794104 4.350870 3.157679 3.649023 3.178491 4.364381 3.672419 0.000000 2.536049 10.737184 10.109996 3.349474 4.812355 5.831740 4.097370 3.341849 1.105990 7.248063 8.349786 9.720875 3.120596 3.581326 5.021773 5.322661 5.697240 5.963748 4.976591 4.345263 4.370921 3.628952 4.365367 3.188685 1.787184 0.000000 2.534981 10.714484 10.101012 3.334452 4.794057 5.812942 3.351014 4.098897 1.106032 7.227695 8.329767 9.704255 3.578820 3.091509 5.310710 4.996883 5.952418 5.673242 4.372784 3.642575 3.198053 4.355108 4.976236 4.367075 1.787250 1.788000 0.000000 5.618108 4.084807 2.869075 4.260589 2.813567 2.184868 5.674980 6.158805 7.266291 1.107027 2.175135 2.795838 4.795566 4.459008 3.125730 2.575122 3.101660 2.546169 5.007373 6.693833 5.763011 7.115338 5.554415 6.506019 8.099276 7.597764 7.365844 0.000000 5.615030 4.089434 2.823382 4.261089 2.813792 2.185286 6.135418 5.683488 7.269985 1.106906 2.174532 2.779771 4.458763 4.799376 2.575073 3.125543 2.545572 3.102515 5.526608 7.094422 6.476199 6.698397 5.009642 5.785789 8.104633 7.391312 7.581746 1.768006 0.000000 7.066692 2.633345 3.165051 5.281035 4.255170 2.807435 7.825191 7.466405 8.346402 2.196273 1.108242 2.131972 5.161845 5.461332 4.444321 4.781884 2.582965 3.128231 7.433701 8.880230 7.919913 8.558952 7.046133 7.350627 9.347347 8.278380 8.446255 3.103980 2.557075 0.000000 7.083309 2.609184 3.185156 5.297669 4.266920 2.822672 7.481408 7.843650 8.361157 2.198377 1.107769 2.134061 5.473450 5.185507 4.791455 4.451191 3.149035 2.601010 7.064604 8.574592 7.362174 8.897979 7.449291 7.940032 9.359494 8.481871 8.273124 2.549693 3.104672 1.763229 0.000000 10.029616 0.995957 2.389475 8.391895 7.088665 5.813736 10.343195 10.347517 11.521932 4.516200 3.274674 1.970756 8.505624 8.513292 7.193126 7.196089 5.982267 5.986071 9.689685 11.370875 10.387923 11.373744 9.691484 10.396483 12.462299 11.606309 11.586528 4.690465 4.686233 3.543212 3.529042 0.000000 2.1140775 0.1913453 0.1872975 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= 161 161 161 161 161 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 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= 32696 LenC2= 5915 LenP2D= 18773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.18D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -793.603794943478 -793.786560523495 -0.182765580017 -793.988648387773 -0.202087864278 -792.985207064537 1.003441323236 -793.981625897351 -0.996418832815 -794.097172232408 -0.115546335057 -794.097402254079 -0.000230021671 -794.097680288730 -0.000278034651 -794.097694974418 -0.000014685688 -794.097836240582 -0.000141266164 -794.097836237398 0.000000003184 -794.097836479418 -0.000000242020 -794.097836542470 -0.000000063052 -794.097836568086 -0.000000025616 -794.097836568448 -0.000000000363 -794.097836568508 -0.000000000059 -794.097836568506 0.000000000001 -794.097836569 17 7.911429510006e+02 -3.429236458334e+03 1.062324946329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65888250e-01 5.15197911e-01 2.01258669e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001716660 0.004399644 0.000202182 -0.017344746 0.022853688 0.013186547 0.006591979 -0.064579000 -0.028207633 0.002416642 0.009439475 0.000259780 -0.002494564 0.002028787 -0.000039834 -0.000156920 -0.006295367 0.000266041 0.000074407 -0.007087897 0.008491846 0.000358364 -0.006787522 -0.009007422 0.009478307 0.005531740 0.000301307 -0.000020628 -0.000688675 -0.003402986 0.009745940 0.003842092 0.001804568 -0.008249491 0.047938874 0.019764041 -0.002129679 -0.000677340 0.001566319 -0.002003752 -0.000575975 -0.001685117 -0.000245177 0.000474153 -0.000587635 -0.000212882 0.000393792 0.000712799 0.000280233 0.000169927 -0.002294869 0.000500270 0.000228808 0.002246815 -0.002138752 -0.003486037 0.001138971 0.003167520 -0.002245271 0.000958999 -0.000251937 0.001470813 0.003891429 0.003208289 -0.002217867 -0.000932943 -0.002065955 -0.003341140 -0.001348840 -0.000085835 0.001647960 -0.003801245 0.004394693 -0.000142534 0.000081967 0.000178288 0.002924391 -0.003128011 0.000003879 0.002790608 0.003281011 0.000004203 0.001283455 0.000564155 -0.000135530 0.001955255 0.001020204 -0.000592201 -0.003353453 0.000558508 -0.002328183 -0.004254386 -0.003547757 0.001769879 -0.003640998 -0.002313199 0.064579000 0.010045494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.107492081820 -794.107507178695 -0.000015096874 -794.107507189849 -0.000000011154 -794.107507239626 -0.000000049778 -794.107507312352 -0.000000072726 -794.107507313437 -0.000000001085 -794.107507313454 -0.000000000018 -794.107507313459 -0.000000000005 -794.107507313 8 7.905126903807e+02 -3.404670757912e+03 1.050380941579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 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 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 -65.426878 -18.809264 -18.767675 -10.038117 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0.18544 -0.00663 0.03097 -0.04978 -0.20243 0.00791 0.24304 -0.05985 0.00809 -0.03830 -1.09192 0.02225 0.01180 -0.98066 -0.79469 0.12787 0.41729 -0.03395 -1.33182 0.05485 -0.45954 0.03914 0.02146 0.22568 0.00303 0.00604 0.05901 0.45897 0.05194 -0.02443 0.20726 -0.03511 0.25581 -0.01630 0.08882 -0.02619 0.02677 -0.18299 -0.17869 0.00997 0.35718 -0.44040 -0.21505 0.11311 0.29381 -0.00020 0.00147 0.00675 -0.02127 0.01837 -0.04531 -0.03803 -0.00589 -0.00003 -0.00497 -0.04347 0.02933 -0.01052 -0.00739 0.00445 -0.00450 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74953 1.22058 0.89616 1.08518 0.79809 0.30724 1.97470 1.97480 1.97475 0.01042 0.01044 0.01051 0.43688 0.43564 0.43391 0.13605 0.12307 0.13793 1.13238 0.85936 0.95496 0.89082 0.98725 1.18671 1.26697 0.20505 0.41598 0.51874 1.13255 0.85916 0.97812 0.85280 1.30854 1.05291 1.01257 0.45356 0.20768 0.37335 1.17425 0.81431 0.69763 0.80098 0.89850 0.89056 0.89833 0.18059 0.21200 0.23581 1.17431 0.81422 0.72134 0.62544 0.84789 0.87977 0.91831 0.03033 0.14150 0.19216 1.17432 0.81420 0.72347 0.62267 0.85800 0.87713 0.91443 0.03943 0.13820 0.18932 1.17418 0.81445 0.70294 0.83059 0.90290 0.91715 0.92605 0.23410 0.25366 0.26917 1.17418 0.81445 0.70295 0.83030 0.90303 0.91416 0.92884 0.23418 0.24869 0.27347 1.17418 0.81445 0.70303 0.82967 0.92334 0.91935 0.90272 0.26540 0.25662 0.22721 1.17428 0.81426 0.72327 0.61947 0.84333 0.88599 0.93187 0.04675 0.11316 0.22108 1.17424 0.81419 0.72708 0.63518 0.85610 0.89793 0.93443 0.06868 0.14986 0.22865 1.17473 0.81392 0.81096 0.24959 0.85192 0.85631 0.69879 0.09967 0.08231 0.19056 0.50684 0.27511 0.50688 0.27496 0.51388 0.28565 0.51389 0.28524 0.51327 0.29952 0.51327 0.29915 0.50344 0.26144 0.50322 0.26253 0.50328 0.26550 0.50322 0.26253 0.50345 0.26170 0.50329 0.26548 0.50308 0.26450 0.50334 0.26490 0.50334 0.26503 0.51224 0.27313 0.51200 0.27170 0.50575 0.24265 0.50599 0.24190 0.47360 0.15143 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.284125 -0.418225 -0.231233 -0.802955 -0.345269 -0.351149 -1.025184 -1.024247 -1.015970 -0.373470 -0.486345 0.171246 0.218045 0.218163 0.200470 0.200876 0.187210 0.187580 0.235114 0.234249 0.231220 0.234254 0.234850 0.231232 0.232419 0.231760 0.231630 0.214627 0.216304 0.251598 0.252110 0.374965 0.00000 1.37467802e-01 5.91728539e-01 3.64527883e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3494 1.5040 0.0927 1.5469 -80.1742 -89.5750 -82.6386 -4.5742 -0.2342 -0.5362 3.9550 -5.4457 1.4907 -4.5742 -0.2342 -0.5362 -206.9501 5.6122 1.8714 -20.1461 0.1821 -0.3555 -49.1313 6.1665 0.8312 1.9178 -5951.3876 -544.1123 -393.9029 -6.7956 -34.0350 -0.8625 -4.9047 -43.3736 -2.7518 -1360.1816 -1193.1499 -151.9599 -12.1717 -21.6163 29.9209 0 -794.1075073 5.257E-9 1.027E-5 2.94048,-4.0487728,1.1082928,-3.4007698,-0.174124,-0.3986355 C01 [X(C9H20O2Si1)] 0.1374678 0.5917285 0.0364528 @ 0.000006635 0.000011229 -0.000003676 0.000023567 -0.000032158 -0.000003095 0.000009036 -0.000020614 0.000005540 0.000021174 0.000017726 -0.000010767 -0.000003951 -0.000015794 -0.000007300 0.000004580 -0.000004669 -0.000005489 -0.000001126 0.000012384 0.000007682 -0.000005474 -0.000007388 0.000004675 0.000002848 -0.000007619 -0.000012260 0.000007976 0.000001055 0.000016695 -0.000019446 0.000004242 -0.000020267 -0.000035281 0.000046342 0.000013665 -0.000004414 0.000001944 0.000002380 -0.000009137 -0.000007042 -0.000002627 -0.000000008 -0.000000621 0.000004777 0.000000367 0.000005436 0.000003397 -0.000000721 -0.000003864 -0.000002223 -0.000001840 0.000001430 -0.000004298 0.000001629 0.000008256 0.000004925 -0.000000980 0.000005000 0.000003640 0.000003486 0.000005972 -0.000000205 -0.000001888 -0.000004685 0.000004482 0.000001521 -0.000004594 0.000007231 -0.000000305 -0.000012580 0.000000080 -0.000002399 0.000003546 -0.000007089 -0.000003180 -0.000001408 -0.000007000 0.000002018 0.000003887 -0.000010313 0.000000021 0.000001226 0.000004367 0.000000617 -0.000002245 0.000001712 0.000004767 -0.000008273 0.000002501 0.000005697 -0.000000779 0.000000581 -0.000005789 0.000004657 0.000008279 168.18059999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,2,3,1/E:(1,2,3)/CRV:9.3,11.1/rA:32SiOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1;s1;s1;s6;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000262866 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.18059999999997 0 1 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,2,3,1/E:(1,2,3)/CRV:9.3,11.1/rA:32SiOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1;s1;s1;s6;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14936.inp" -scrdir="/scratch/" chk=000262866-Freq.chk nprocshared=4 mem=7GB #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 000262866 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000080 0.000026 0.122682 0.021314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.219740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.6696558666 168 380 168 52 52 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 0 168.18059999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,2,3,1/E:(1,2,3)/CRV:9.3,11.1/rA:32SiOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1;s1;s1;s6;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.255486 0.000000 8.241803 2.321043 0.000000 1.927946 7.553723 6.846941 0.000000 2.941032 6.322197 5.374006 1.549948 0.000000 4.346860 4.968282 4.447527 2.585492 1.547335 0.000000 1.917919 9.650026 8.412809 3.147518 3.622639 5.050077 0.000000 1.918146 9.658299 8.402181 3.146673 3.635242 5.052826 3.130125 0.000000 1.917781 10.678054 9.916931 3.130067 4.543235 5.712376 3.129689 3.132333 0.000000 5.515991 3.788945 2.917256 3.964788 2.577010 1.544599 5.942136 5.952757 7.075002 0.000000 6.863708 2.408844 2.482967 5.144964 3.946239 2.559483 7.359238 7.363033 8.270384 1.540424 0.000000 8.069406 1.407268 1.250130 6.474131 5.130206 3.921691 8.402895 8.402889 9.600737 2.553574 1.515772 0.000000 2.508360 7.632886 7.123381 1.110665 2.187310 2.813822 4.091129 3.337817 3.282195 4.255049 5.261879 6.647078 0.000000 2.508408 7.636439 7.144448 1.110638 2.187601 2.819546 3.350777 4.090006 3.269738 4.258868 5.268191 6.658547 1.772691 0.000000 3.117516 6.501325 5.317630 2.190584 1.109824 2.175518 3.929349 3.168158 4.838275 2.794903 4.226992 5.240272 2.551465 3.105981 0.000000 3.123143 6.498733 5.341975 2.190380 1.109766 2.175937 3.158654 3.960578 4.833078 2.795203 4.227772 5.249021 3.105595 2.547230 1.775151 0.000000 4.625818 5.094246 4.864001 2.808000 2.178350 1.110359 5.679809 5.163380 5.791061 2.184961 2.793050 4.205360 2.579024 3.137985 2.528154 3.090327 0.000000 4.629630 5.090965 4.891433 2.807307 2.178521 1.110362 5.176557 5.684991 5.786263 2.185815 2.794107 4.216624 3.127864 2.584497 3.090175 2.529699 1.776855 0.000000 2.540422 9.067289 7.648594 3.383076 3.356927 4.771091 1.105827 3.340699 4.099750 5.402367 6.870139 7.767897 4.390988 3.706031 3.550587 2.666503 5.524842 5.002981 0.000000 2.531255 10.700987 9.374060 4.110761 4.648714 6.116249 1.106022 3.348703 3.329743 6.977827 8.422584 9.428865 4.953151 4.349298 4.820576 4.205684 6.704385 6.276899 1.785618 0.000000 2.535594 9.666625 8.593997 3.351425 3.911826 5.148484 1.106082 4.097496 3.351903 6.096767 7.404868 8.493205 4.347880 3.179178 4.479012 3.361000 5.841853 5.035453 1.788432 1.786788 0.000000 2.532171 10.707643 9.362846 4.110556 4.658211 6.118188 3.348203 1.105962 3.334506 6.986108 8.425208 9.427740 4.339969 4.952927 4.209691 4.847678 6.264071 6.710336 3.648505 3.191222 4.366203 0.000000 2.539367 9.073190 7.634181 3.379417 3.367623 4.770744 3.340728 1.105811 4.101087 5.411172 6.871095 7.764982 3.685334 4.392115 2.666406 3.589347 4.980891 5.531360 3.174805 3.650907 4.356978 1.785860 0.000000 2.535663 9.681415 8.579224 3.350805 3.931601 5.154115 4.097384 1.106078 3.354708 6.114789 7.412439 8.494892 3.164959 4.341597 3.389522 4.514052 5.024372 5.843161 4.357669 4.365894 4.972837 1.786988 1.788436 0.000000 2.534313 11.644979 10.756294 4.099220 5.404542 6.679363 3.335329 3.352453 1.105993 7.973729 9.236869 10.520052 4.304674 4.288786 5.593688 5.586073 6.800634 6.794103 4.350870 3.157680 3.649024 3.178492 4.364381 3.672419 0.000000 2.536048 10.737184 10.109996 3.349474 4.812355 5.831740 4.097370 3.341849 1.105990 7.248063 8.349786 9.720875 3.120596 3.581326 5.021774 5.322661 5.697239 5.963748 4.976591 4.345263 4.370922 3.628952 4.365367 3.188686 1.787183 0.000000 2.534981 10.714484 10.101012 3.334452 4.794057 5.812941 3.351013 4.098897 1.106033 7.227694 8.329767 9.704256 3.578820 3.091509 5.310710 4.996883 5.952417 5.673241 4.372783 3.642575 3.198053 4.355108 4.976236 4.367075 1.787250 1.788000 0.000000 5.618108 4.084807 2.869076 4.260588 2.813566 2.184867 5.674980 6.158804 7.266290 1.107027 2.175135 2.795838 4.795565 4.459007 3.125730 2.575122 3.101660 2.546168 5.007373 6.693833 5.763011 7.115338 5.554415 6.506018 8.099275 7.597763 7.365843 0.000000 5.615030 4.089433 2.823382 4.261089 2.813792 2.185286 6.135418 5.683488 7.269985 1.106905 2.174532 2.779771 4.458763 4.799375 2.575073 3.125543 2.545572 3.102515 5.526608 7.094422 6.476199 6.698396 5.009642 5.785789 8.104633 7.391312 7.581746 1.768006 0.000000 7.066692 2.633345 3.165051 5.281035 4.255169 2.807435 7.825191 7.466405 8.346402 2.196273 1.108243 2.131973 5.161845 5.461331 4.444321 4.781884 2.582965 3.128231 7.433700 8.880230 7.919913 8.558951 7.046133 7.350626 9.347347 8.278380 8.446254 3.103980 2.557074 0.000000 7.083309 2.609184 3.185156 5.297670 4.266921 2.822673 7.481409 7.843651 8.361157 2.198378 1.107769 2.134062 5.473451 5.185507 4.791455 4.451192 3.149036 2.601011 7.064605 8.574593 7.362174 8.897979 7.449292 7.940032 9.359494 8.481872 8.273124 2.549693 3.104672 1.763230 0.000000 10.029616 0.995957 2.389475 8.391895 7.088664 5.813736 10.343195 10.347517 11.521931 4.516200 3.274674 1.970755 8.505624 8.513291 7.193126 7.196089 5.982267 5.986071 9.689685 11.370875 10.387923 11.373744 9.691484 10.396483 12.462299 11.606309 11.586528 4.690466 4.686233 3.543212 3.529042 0.000000 C9H20O2Si 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 0 168.18059999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,2,3,1/E:(1,2,3)/CRV:9.3,11.1/rA:32SiOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1;s1;s1;s6;s10;s2s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1140780 0.1913453 0.1872975 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= 32696 LenC2= 5915 LenP2D= 18773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.18D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -793.623879168295 -793.796985765560 -0.173106597265 -793.940018515614 -0.143032750054 -792.598437889946 1.341580625668 -793.955367453155 -1.356929563209 -794.106068230733 -0.150700777578 -794.106298315410 -0.000230084677 -794.107204852749 -0.000906537338 -794.107230458912 -0.000025606164 -794.107516412263 -0.000285953351 -794.107515791694 0.000000620569 -794.107516703313 -0.000000911619 -794.107516749916 -0.000000046603 -794.107516775263 -0.000000025347 -794.107516776600 -0.000000001337 -794.107516776681 -0.000000000081 -794.107516776687 -0.000000000006 -794.107516777 17 7.905126656513e+02 -3.404670841365e+03 1.050381003071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192982. 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= 14196 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= 6.09D-15 1.01D-09 XBig12= 1.39D+02 4.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.09D-15 1.01D-09 XBig12= 4.57D+01 1.26D+00. 96 vectors produced by pass 2 Test12= 6.09D-15 1.01D-09 XBig12= 1.39D-01 6.61D-02. 96 vectors produced by pass 3 Test12= 6.09D-15 1.01D-09 XBig12= 6.53D-05 9.26D-04. 42 vectors produced by pass 4 Test12= 6.09D-15 1.01D-09 XBig12= 6.72D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 6.09D-15 1.01D-09 XBig12= 3.97D-13 6.28D-08. 1 vectors produced by pass 6 Test12= 6.09D-15 1.01D-09 XBig12= 1.43D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.102 0.676 120.763 0.084 -0.011 106.997 203.296 -4.719 218.451 0.164 -0.266 176.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1226.200S Wed Mar 7 04:01:44 2018 -65.42688 -18.80926 -18.76767 -10.03812 -9.91729 -9.89620 -9.89217 -9.89177 -9.87371 -9.86572 -9.86545 -9.86542 -5.04804 -3.45842 -3.45837 -3.45828 -1.01528 -0.93548 -0.73546 -0.69631 -0.64511 -0.62551 -0.60420 -0.60407 -0.56936 -0.52421 -0.51613 -0.44315 -0.43815 -0.41191 -0.40867 -0.40842 -0.37187 -0.36778 -0.36479 -0.35522 -0.35280 -0.34384 -0.33977 -0.33867 -0.33126 -0.32891 -0.32457 -0.30801 -0.29620 -0.28963 -0.27968 -0.27487 -0.25430 -0.25424 -0.23803 -0.23257 -0.05081 0.03837 0.06264 0.06968 0.07432 0.07783 0.08087 0.10089 0.11332 0.12769 0.12907 0.13245 0.13808 0.13895 0.15003 0.15877 0.16153 0.16744 0.17400 0.17854 0.18506 0.18816 0.19410 0.20003 0.20367 0.21102 0.21361 0.22084 0.23011 0.23935 0.24032 0.24782 0.25803 0.25882 0.27534 0.27892 0.28532 0.29366 0.29505 0.30274 0.31471 0.32685 0.34361 0.34714 0.36612 0.37434 0.38582 0.41047 0.41625 0.42600 0.44128 0.44632 0.47877 0.48412 0.49763 0.50239 0.51129 0.51725 0.53570 0.55133 0.56125 0.60319 0.62870 0.65025 0.65954 0.75970 0.77856 0.80416 0.83636 0.85370 0.86140 0.87639 0.90430 0.91251 0.92241 0.94463 0.98299 0.98906 0.99516 1.03013 1.03276 1.03878 1.05744 1.07609 1.10051 1.10458 1.10999 1.12285 1.13212 1.16058 1.17608 1.18081 1.18501 1.21613 1.23210 1.26767 1.37168 1.49962 1.56396 1.67751 5.01526 5.01749 5.06751 5.63645 22.38968 22.52478 22.59433 22.59927 22.60956 22.61743 22.64684 22.67149 22.69132 41.45229 41.52169 142.99439 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.284035 -0.418223 -0.231239 -0.802961 -0.345251 -0.351150 -1.025137 -1.024204 -1.015990 -0.373476 -0.486324 0.171244 0.218046 0.218168 0.200468 0.200871 0.187211 0.187580 0.235111 0.234255 0.231227 0.234230 0.234840 0.231215 0.232439 0.231771 0.231648 0.214627 0.216306 0.251593 0.252105 0.374964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si O O C C C C C C C C C 1.284035 -0.043259 -0.231239 -0.366747 0.056088 0.023641 -0.324543 -0.323919 -0.320131 0.057457 0.017373 0.171244 0.00000 -1.34425907e-01 -5.93582968e-01 -2.68621071e-04 1.59102313e+02 6.75575368e-01 1.20762706e+02 8.35243833e-02 -1.07613520e-02 1.06996918e+02 -3.2440 -0.0019 -0.0017 -0.0004 5.3740 12.8398 21.9126 29.5003 45.5366 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 16.6507 29.0979 45.5198 58.8574 64.9593 105.4108 107.7202 123.4763 127.2809 129.0414 135.1801 156.0436 184.2871 184.4676 219.8505 228.3767 251.8633 343.1421 383.2759 481.9174 499.7955 573.7106 590.9587 635.9530 668.9133 688.9498 694.9342 705.0608 726.9663 735.7466 771.1348 804.8142 825.7539 856.6249 887.7897 898.3240 920.2803 923.2084 996.5014 1025.8600 1033.4276 1046.5091 1075.9503 1089.4189 1118.6062 1187.3932 1217.8691 1233.6897 1267.1177 1267.7116 1288.2221 1288.5894 1291.5396 1301.5646 1303.4950 1318.2791 1347.8679 1371.1152 1434.6250 1437.3337 1443.2521 1445.8693 1447.0336 1455.9876 1457.4593 1460.9854 1464.8637 1471.6680 1484.9080 1669.4955 2952.5851 2955.1933 2964.4422 2976.5059 2976.8739 2978.3033 2986.2384 2990.4317 2995.7765 3007.5250 3027.3832 3034.6999 3062.0103 3078.2304 3078.6958 3079.7913 3081.0821 3081.4485 3081.8231 3512.2988 7.6268 3.5751 4.2341 1.7790 2.6844 1.4266 1.9444 1.4101 1.4409 1.1305 1.6263 3.4547 2.2857 3.0698 3.1846 2.3270 3.3970 4.0797 4.1102 3.5616 1.7791 4.1471 4.3084 1.3247 1.6274 3.4153 1.8591 2.6419 1.1112 1.1668 1.2616 1.4428 1.3785 4.5846 1.3861 1.5135 1.5193 1.6363 4.9373 3.0249 1.2449 3.1524 2.3730 2.5271 1.3597 1.3359 1.4175 1.4048 1.4036 1.2600 1.0769 1.2056 1.1752 1.1073 1.1940 1.5106 1.5782 1.8448 1.0777 1.0844 1.0553 1.0542 1.0559 1.0498 1.0536 1.0485 1.0633 1.0894 1.0990 8.2334 1.0586 1.0589 1.0587 1.0342 1.0343 1.0342 1.0612 1.0978 1.0595 1.1009 1.1002 1.1020 1.1032 1.0983 1.0983 1.0987 1.0977 1.0978 1.0974 1.0639 0.0012 0.0018 0.0052 0.0036 0.0067 0.0093 0.0133 0.0127 0.0138 0.0111 0.0175 0.0496 0.0457 0.0615 0.0907 0.0715 0.1270 0.2830 0.3557 0.4874 0.2618 0.8042 0.8865 0.3157 0.4290 0.9551 0.5290 0.7738 0.3460 0.3721 0.4420 0.5506 0.5538 1.9821 0.6437 0.7196 0.7581 0.8217 2.8886 1.8756 0.7833 2.0341 1.6185 1.7671 1.0024 1.1097 1.2387 1.2598 1.3278 1.1931 1.0530 1.1795 1.1549 1.1052 1.1953 1.5468 1.6893 2.0434 1.3069 1.3200 1.2951 1.2984 1.3027 1.3112 1.3186 1.3186 1.3444 1.3901 1.4278 13.5207 5.4375 5.4485 5.4817 5.3983 5.4005 5.4049 5.5757 5.7841 5.6026 5.8670 5.9409 5.9795 6.0942 6.1317 6.1336 6.1399 6.1398 6.1414 6.1410 7.7329 0.9185 0.0196 0.2425 0.0253 0.0964 0.3660 0.6405 0.1257 0.0998 0.0434 0.0484 0.0537 0.0372 1.1184 2.0518 2.0865 6.8380 5.0467 1.6218 24.1388 29.7524 4.2805 14.8338 127.6403 0.3337 13.0545 13.1010 6.4860 14.2991 0.0267 0.3136 16.8941 20.9810 1.0437 41.5588 79.7860 36.1749 201.0790 39.7048 138.0700 20.9324 80.3351 15.8093 26.7283 0.1230 53.2381 1.3793 0.3415 7.3847 2.6174 4.4616 46.8144 43.2641 2.8635 17.0515 33.7166 8.3287 29.7595 2.1812 28.0929 0.2976 0.1263 0.4762 8.4214 11.4729 17.1973 1.3489 2.2435 18.1958 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