Gaussian 09 GINC-KIMIK2025 CBGUSER 000070445 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 171.63479999999998 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)(7,8,9)/rA:32ClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14548.inp" -scrdir="/scratch/" chk=000070445.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070445 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 35 28 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 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 2 3 4 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 2.0542 1.87 1.8549 1.8549 1.5314 1.0968 1.0968 1.5314 1.0968 1.0968 1.5315 1.0969 1.0967 1.5215 1.0967 1.0966 1.5215 1.0968 1.0968 1.5214 1.0969 1.097 1.0946 1.0947 1.0946 1.0945 1.0947 1.0946 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 9 9 18 4 4 4 10 10 20 5 5 5 11 11 22 6 6 6 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 107.6146 108.1936 108.1982 110.6685 110.6819 111.3438 115.3783 108.4194 108.211 109.0249 109.107 106.3226 115.3786 108.8033 108.4028 108.9086 108.8435 106.1087 115.3774 108.8268 108.7073 108.6825 108.8802 105.9577 111.4513 110.3493 110.615 108.8155 108.5864 106.8881 111.4493 110.519 110.4977 108.7926 108.5286 106.9172 111.4504 110.3845 110.4234 108.8675 108.6723 106.9125 110.2505 111.0034 110.9811 108.0769 108.0752 108.3486 110.257 111.004 110.9867 108.0622 108.0831 108.342 110.2473 111.0116 110.9819 108.0716 108.0775 108.3455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -61.974 175.4607 60.5373 179.9984 57.4331 -57.4903 56.0666 -66.4987 178.5779 62.3279 -60.3841 -175.3567 -179.9985 57.2895 -57.6831 -56.4473 -179.1593 65.8681 177.6798 55.2472 -59.7214 59.9959 -62.4367 -177.4054 -63.5477 174.0198 59.0511 178.0453 -60.9354 57.135 -59.7128 61.3065 179.377 56.0131 177.0324 -64.8972 178.0452 -60.8499 57.2895 -59.2989 61.806 179.9454 55.9657 177.0706 -64.79 178.0452 -60.8463 57.1573 -59.4453 61.6632 179.6669 55.5386 176.6471 -65.3493 179.8118 -60.4579 60.098 57.9009 177.6312 -61.8129 -58.099 61.6312 -177.8128 179.9281 -60.3553 60.1965 57.8211 177.5377 -61.9105 -58.1696 61.5469 -177.9013 179.8837 -60.3894 60.1686 57.8941 177.621 -61.821 -58.2097 61.5172 -177.9248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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= 31667 LenC2= 6323 LenP2D= 19717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.43D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00285 0.00352 0.00356 0.00477 0.00482 0.00484 0.01246 0.01362 0.02144 0.03587 0.03600 0.03626 0.03666 0.03731 0.03823 0.04860 0.04875 0.04897 0.04967 0.05039 0.05109 0.05550 0.05556 0.05557 0.05617 0.05625 0.05653 0.07779 0.07846 0.08290 0.08305 0.08373 0.08540 0.08819 0.08950 0.12109 0.12178 0.12222 0.12421 0.12564 0.12639 0.14132 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16016 0.16046 0.16411 0.18960 0.19129 0.20350 0.21444 0.21896 0.21898 0.21940 0.21963 0.22228 0.22687 0.23111 0.29317 0.29335 0.29710 0.30224 0.30322 0.32677 0.34010 0.34018 0.34032 0.34036 0.34037 0.34042 0.34043 0.34045 0.34053 0.34066 0.34174 0.34243 0.34278 0.34279 0.34282 0.34284 0.34289 0.34296 0.34308 0.34411 0.36835 RFO step: Lambda=-1.59804923D-08. 1 2 0.00099127 0.00000044 0.00000030 0.00000005 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 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4.23622 3.61295 3.61297 3.61192 2.93044 2.10025 2.09524 2.93046 2.09527 2.10025 2.93668 2.09374 2.09373 2.91921 2.09566 2.09261 2.91919 2.09259 2.09564 2.92045 2.09629 2.09636 2.08957 2.09032 2.09110 2.08957 2.09109 2.09033 2.08958 2.09010 2.09010 1.84705 1.84686 1.84150 1.96572 1.97387 1.97442 2.00387 1.88576 1.88569 1.91659 1.91363 1.85195 2.00393 1.88559 1.88581 1.91364 1.91658 1.85194 1.98009 1.89639 1.89673 1.91814 1.91803 1.84973 1.96164 1.91537 1.90634 1.90689 1.91301 1.85771 1.96167 1.90633 1.91526 1.91302 1.90694 1.85772 1.95831 1.91837 1.91849 1.90468 1.90465 1.85647 1.94322 1.93416 1.93855 1.88226 1.88363 1.87952 1.94319 1.93861 1.93414 1.88362 1.88225 1.87952 1.94548 1.93384 1.93384 1.88494 1.88493 1.87842 -1.10624 3.03169 1.03511 -3.11611 1.02182 -0.97476 0.90137 -1.24389 3.04272 1.10321 -1.03813 -3.03467 3.11320 0.97186 -1.02468 -0.90456 -3.04590 1.24074 3.13872 0.99977 -1.00541 1.12780 -1.01115 -3.01634 -1.13349 3.01075 1.00557 3.11794 -1.03956 0.99082 -1.03663 1.08905 3.11944 0.99170 3.11738 -1.13542 -3.11717 -0.99002 1.04031 -0.99101 1.13615 -3.11671 1.03731 -3.11872 -1.08839 3.14106 -1.01939 1.01829 -1.01525 1.10749 -3.13803 1.01383 3.13657 -1.10894 3.14075 -1.04742 1.04105 1.01025 3.10526 -1.08946 -1.01911 1.07590 -3.11882 -3.14114 -1.04142 1.04708 1.01870 3.11842 -1.07626 -1.01071 1.08901 -3.10567 3.14150 -1.04199 1.04182 1.01095 3.11065 -1.08873 -1.01101 1.08869 -3.11069 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00008 -0.00005 -0.00005 -0.00008 -0.00002 -0.00002 -0.00010 -0.00004 0.00000 0.00003 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00012 0.00012 0.00007 -0.00010 -0.00001 -0.00016 0.00009 -0.00012 -0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00006 -0.00012 0.00002 0.00002 0.00000 -0.00026 0.00016 0.00006 -0.00002 -0.00003 0.00012 0.00001 0.00005 0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00004 -0.00008 0.00001 0.00000 0.00002 0.00007 -0.00004 -0.00006 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00062 -0.00066 -0.00059 -0.00078 -0.00083 -0.00075 -0.00046 -0.00051 -0.00043 0.00067 0.00059 0.00062 0.00084 0.00075 0.00078 0.00059 0.00051 0.00054 0.00055 0.00064 0.00038 0.00037 0.00045 0.00020 0.00066 0.00075 0.00049 -0.00005 -0.00004 -0.00001 -0.00010 -0.00009 -0.00006 -0.00008 -0.00007 -0.00004 -0.00044 -0.00053 -0.00050 -0.00034 -0.00042 -0.00039 -0.00031 -0.00039 -0.00036 0.00029 0.00027 0.00033 0.00030 0.00028 0.00035 0.00041 0.00039 0.00046 -0.00013 -0.00014 -0.00009 -0.00018 -0.00019 -0.00015 -0.00014 -0.00015 -0.00011 0.00048 0.00044 0.00048 0.00052 0.00048 0.00052 0.00056 0.00052 0.00056 0.00013 0.00011 0.00015 0.00008 0.00006 0.00010 0.00007 0.00006 0.00009 -0.00007 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00005 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00009 -0.00007 -0.00001 -0.00003 0.00007 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00008 0.00001 -0.00003 -0.00005 0.00003 -0.00005 -0.00006 0.00007 0.00008 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00007 0.00002 -0.00007 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00007 0.00003 0.00001 0.00007 0.00014 0.00013 0.00018 0.00007 0.00007 0.00013 0.00006 0.00006 0.00012 -0.00004 -0.00004 0.00002 0.00022 0.00026 0.00019 0.00016 0.00019 0.00012 0.00030 0.00033 0.00026 0.00005 0.00005 0.00003 0.00006 0.00007 0.00005 0.00000 0.00001 -0.00001 0.00013 0.00016 0.00016 0.00015 0.00018 0.00019 0.00009 0.00012 0.00012 0.00006 0.00006 0.00005 0.00008 0.00008 0.00007 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00007 0.00004 0.00004 0.00004 0.00003 0.00007 0.00007 0.00006 0.00004 0.00004 0.00003 0.00015 -0.00008 -0.00007 -0.00008 -0.00007 0.00000 -0.00001 -0.00005 -0.00002 0.00001 0.00009 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00013 0.00015 0.00017 -0.00017 -0.00001 -0.00019 0.00016 -0.00014 -0.00001 0.00005 -0.00003 -0.00005 0.00009 0.00007 -0.00015 -0.00003 0.00005 -0.00004 -0.00032 0.00024 0.00014 -0.00006 -0.00007 0.00011 0.00003 0.00005 0.00001 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00011 -0.00005 -0.00006 -0.00002 0.00000 0.00004 -0.00004 -0.00003 -0.00001 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00059 -0.00065 -0.00052 -0.00075 -0.00082 -0.00069 -0.00031 -0.00038 -0.00025 0.00074 0.00066 0.00075 0.00089 0.00082 0.00091 0.00055 0.00047 0.00056 0.00078 0.00090 0.00057 0.00053 0.00065 0.00032 0.00096 0.00108 0.00075 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00008 -0.00007 -0.00005 -0.00031 -0.00037 -0.00034 -0.00018 -0.00024 -0.00021 -0.00022 -0.00028 -0.00025 0.00034 0.00033 0.00038 0.00038 0.00036 0.00042 0.00044 0.00042 0.00048 -0.00013 -0.00013 -0.00011 -0.00019 -0.00019 -0.00017 -0.00013 -0.00013 -0.00011 0.00049 0.00047 0.00048 0.00052 0.00050 0.00051 0.00061 0.00059 0.00060 0.00017 0.00015 0.00018 0.00014 0.00013 0.00016 0.00011 0.00010 0.00013 4.23638 3.61288 3.61289 3.61184 2.93038 2.10026 2.09523 2.93041 2.09525 2.10025 2.93677 2.09370 2.09369 2.91920 2.09565 2.09261 2.91919 2.09259 2.09563 2.92046 2.09628 2.09633 2.08957 2.09031 2.09109 2.08957 2.09109 2.09031 2.08957 2.09009 2.09009 1.84718 1.84701 1.84166 1.96555 1.97386 1.97422 2.00403 1.88562 1.88568 1.91664 1.91360 1.85190 2.00402 1.88566 1.88566 1.91362 1.91662 1.85190 1.97977 1.89662 1.89686 1.91808 1.91796 1.84984 1.96166 1.91541 1.90635 1.90686 1.91297 1.85769 1.96170 1.90632 1.91537 1.91297 1.90688 1.85769 1.95831 1.91841 1.91845 1.90465 1.90464 1.85652 1.94320 1.93418 1.93855 1.88226 1.88362 1.87952 1.94318 1.93860 1.93415 1.88362 1.88226 1.87953 1.94546 1.93386 1.93384 1.88493 1.88493 1.87844 -1.10682 3.03104 1.03459 -3.11687 1.02100 -0.97545 0.90105 -1.24427 3.04247 1.10395 -1.03747 -3.03392 3.11409 0.97268 -1.02378 -0.90402 -3.04543 1.24130 3.13950 1.00067 -1.00484 1.12832 -1.01051 -3.01601 -1.13253 3.01183 1.00632 3.11794 -1.03954 0.99085 -1.03666 1.08904 3.11943 0.99162 3.11732 -1.13547 -3.11749 -0.99039 1.03997 -0.99119 1.13591 -3.11691 1.03709 -3.11900 -1.08864 3.14140 -1.01906 1.01867 -1.01487 1.10785 -3.13761 1.01427 3.13700 -1.10846 3.14062 -1.04755 1.04094 1.01006 3.10507 -1.08962 -1.01924 1.07578 -3.11892 -3.14065 -1.04095 1.04756 1.01922 3.11892 -1.07575 -1.01010 1.08960 -3.10507 -3.14151 -1.04183 1.04200 1.01109 3.11078 -1.08857 -1.01090 1.08878 -3.11057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004321 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.197853e-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 2 2 2 3 3 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 2 3 4 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 2.2417 1.9119 1.9119 1.9113 1.5507 1.1114 1.1088 1.5507 1.1088 1.1114 1.554 1.108 1.108 1.5448 1.109 1.1074 1.5448 1.1073 1.109 1.5454 1.1093 1.1093 1.1058 1.1062 1.1066 1.1058 1.1066 1.1062 1.1058 1.106 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 9 9 18 4 4 4 10 10 20 5 5 5 11 11 22 6 6 6 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 105.828 105.8174 105.5099 112.6273 113.0945 113.1257 114.8135 108.046 108.0419 109.8128 109.6428 106.1089 114.8168 108.0363 108.0489 109.6437 109.8117 106.1083 113.451 108.6551 108.6744 109.9012 109.895 105.9816 112.3937 109.7425 109.2251 109.2565 109.6072 106.4388 112.3954 109.2247 109.7364 109.6082 109.2596 106.4393 112.203 109.9145 109.9211 109.1303 109.1281 106.3679 111.3381 110.8192 111.0706 107.8458 107.9242 107.6883 111.3367 111.0744 110.8181 107.9235 107.8449 107.6885 111.4679 110.801 110.8007 107.9991 107.9986 107.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -63.3827 173.7033 59.3077 -178.5402 58.5458 -55.8498 51.6446 -71.2694 174.335 63.2091 -59.4804 -173.8739 178.373 55.6836 -58.7099 -51.8277 -174.5172 71.0893 179.8354 57.2826 -57.6057 64.6179 -57.9349 -172.8233 -64.9439 172.5033 57.6149 178.6448 -59.5623 56.77 -59.3946 62.3983 178.7306 56.8201 178.6129 -65.0548 -178.6009 -56.7238 59.6054 -56.7805 65.0965 -178.5742 59.4333 -178.6896 -62.3604 179.9694 -58.4065 58.3435 -58.1698 63.4543 -179.7957 58.0883 179.7124 -63.5376 179.9519 -60.0126 59.6476 57.8829 177.9184 -62.4214 -58.3908 61.6448 -178.695 -179.9738 -59.6688 59.9934 58.3675 178.6725 -61.6653 -57.9092 62.3958 -177.9419 -180.0051 -59.7014 59.6919 57.9232 178.227 -62.3798 -57.9267 62.3771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.63479999999998 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)(7,8,9)/rA:32ClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.054176 0.000000 3.168816 1.869998 0.000000 3.168568 1.854932 3.063708 0.000000 3.168669 1.854945 3.063966 3.063696 0.000000 3.620972 2.880381 1.531352 4.455102 3.516654 0.000000 3.626844 2.867213 4.458084 1.531393 3.522805 5.717298 0.000000 4.588984 2.867253 3.551639 3.594858 1.531452 4.058655 4.133482 0.000000 4.971462 4.241487 2.522755 5.582811 4.938494 1.521529 6.972262 5.221123 0.000000 5.010307 4.227126 5.582239 2.522749 4.915872 6.969883 1.521516 5.250923 8.095454 0.000000 5.679360 4.227089 4.959158 4.962763 2.522736 5.194031 5.205446 1.521420 6.319577 6.272291 0.000000 4.127097 2.448636 1.096751 3.224095 3.301617 2.154733 4.669032 3.292368 2.752992 5.628008 4.714452 0.000000 3.308453 2.445776 1.096799 3.221251 3.992107 2.155825 4.665853 4.552850 2.724985 5.640178 6.001601 1.755556 0.000000 3.317418 2.440361 3.225551 1.096832 3.995693 4.669462 2.153332 4.586743 5.631618 2.747905 6.005404 3.474932 2.998768 0.000000 4.125535 2.434811 3.222427 1.096802 3.297130 4.665038 2.152471 3.333382 5.643632 2.720472 4.713567 2.998492 3.473308 1.753165 0.000000 3.271275 2.440736 3.269693 3.993553 1.096888 3.218280 4.497228 2.150509 4.647785 5.942460 2.745636 3.649617 4.244196 4.816622 4.293393 0.000000 3.309901 2.438988 3.998921 3.243927 1.096741 4.511945 3.195128 2.152950 5.975008 4.589434 2.717711 4.287650 4.817756 4.230599 3.605550 1.751422 0.000000 4.015804 3.096912 2.171629 4.764913 3.100516 1.096748 5.899633 3.471448 2.143435 7.210085 4.389773 2.502540 3.069351 5.201163 4.883516 2.607955 4.129917 0.000000 3.122878 3.068959 2.174896 4.750492 3.793478 1.096629 5.875677 4.665145 2.140397 7.205131 5.726604 3.071223 2.531280 4.889638 5.184485 3.347358 4.639118 1.761887 0.000000 3.159262 3.087956 4.772396 2.173828 3.853212 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0.05150 0.00329 -0.01102 -0.01723 -0.00793 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|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 0.74378 1.22409 0.97373 1.01161 1.05871 0.98396 1.80023 1.79700 1.79292 0.22755 0.22766 0.22775 0.89017 0.85056 0.80068 0.95615 0.90684 0.84411 0.74959 1.22046 0.89727 1.08225 0.83295 0.32597 1.97852 1.97608 1.97195 0.00797 0.00880 0.01017 0.48826 0.46173 0.42310 0.23618 0.16198 0.05743 1.17417 0.81427 0.70093 0.76628 0.90733 0.91426 0.90806 0.13726 0.23012 0.21057 1.17416 0.81426 0.70122 0.76623 0.91047 0.91592 0.90962 0.13327 0.23513 0.20885 1.17415 0.81427 0.69962 0.77859 0.91738 0.93156 0.88956 0.23411 0.17730 0.17296 1.17425 0.81428 0.72367 0.59582 0.84905 0.91998 0.90328 0.02556 0.18454 0.14860 1.17425 0.81428 0.72349 0.59598 0.84872 0.92231 0.90120 0.02627 0.18861 0.14404 1.17426 0.81427 0.72365 0.59729 0.92667 0.85885 0.88518 0.19785 0.03821 0.14195 1.17423 0.81431 0.72721 0.67179 0.89492 0.91954 0.90576 0.17033 0.21879 0.19250 1.17423 0.81431 0.72722 0.67168 0.89527 0.92090 0.90421 0.17093 0.22016 0.19058 1.17423 0.81431 0.72739 0.67202 0.92503 0.87724 0.91833 0.22449 0.13796 0.21340 0.51054 0.26483 0.51038 0.25184 0.51005 0.24862 0.51017 0.26500 0.51029 0.24454 0.51047 0.24820 0.51981 0.27508 0.51729 0.25587 0.51715 0.25539 0.51993 0.27457 0.51933 0.26893 0.51951 0.27078 0.51607 0.26304 0.51509 0.27169 0.51559 0.27751 0.51608 0.26248 0.51556 0.27768 0.51515 0.27166 0.51602 0.26351 0.51496 0.27263 0.51493 0.27211 0.0775 -1.5842 -2.0961 2.6286 -84.3125 -87.3747 -90.7899 0.1588 -0.0041 -3.5615 3.1799 0.1176 -3.2975 0.1588 -0.0041 -3.5615 0.7029 -32.5524 -48.5757 0.1256 -13.3135 -4.7730 0.0734 -21.7436 -20.8769 0.0420 -2490.2569 -1486.8802 -646.4660 2.1179 1.0426 2.3598 -61.2111 0.4946 -59.5451 -651.2935 -520.4648 -360.5476 -11.5673 -0.1220 0.9703 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 0 171.63479999999998 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)(7,8,9)/rA:32ClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241712 0.000000 3.319425 1.911893 0.000000 3.319198 1.911899 3.181725 0.000000 3.312102 1.911347 3.189885 3.190464 0.000000 3.739978 2.923790 1.550724 4.576059 3.601814 0.000000 3.737559 2.923853 4.576054 1.550731 3.604398 5.825626 0.000000 4.759166 2.903856 3.705750 3.709956 1.554025 4.188707 4.198321 0.000000 5.097217 4.319764 2.572221 5.752356 5.062971 1.544777 7.131434 5.408365 0.000000 5.095003 4.319807 5.752299 2.572246 5.065363 7.131420 1.544769 5.418550 8.320296 0.000000 5.870814 4.306066 5.119863 5.122663 2.572642 5.319190 5.327190 1.545437 6.488700 6.497555 0.000000 4.303718 2.491398 1.111407 3.351923 3.471328 2.192787 4.808890 3.501493 2.818261 5.839665 4.926199 0.000000 3.414646 2.489527 1.108755 3.328993 4.113591 2.188615 4.777328 4.714238 2.794251 5.793441 6.171998 1.774369 0.000000 3.416010 2.489461 3.327565 1.108767 4.114113 4.777060 2.188641 4.716763 5.792780 2.793996 6.173813 3.586941 3.095205 0.000000 4.303728 2.491440 3.353329 1.111403 3.470444 4.809189 2.192775 3.504200 5.840493 2.818584 4.927050 3.144484 3.591136 1.774369 0.000000 3.395007 2.497119 3.365870 4.117473 1.107961 3.274949 4.586325 2.194259 4.728550 6.089401 2.808280 3.789134 4.333158 4.924604 4.461403 0.000000 3.398481 2.497385 4.117537 3.364308 1.107955 4.586263 3.275087 2.194173 6.089092 4.727936 2.807538 4.461225 4.924852 4.333100 3.784291 1.769495 0.000000 4.139406 3.115451 2.190066 4.866886 3.152607 1.108974 5.985358 3.564940 2.178561 7.358906 4.481023 2.543785 3.104866 5.292940 5.013551 2.644512 4.182780 0.000000 3.164643 3.082546 2.182174 4.826117 3.813272 1.107361 5.928406 4.736671 2.181892 7.294320 5.797199 3.102619 2.549117 4.952585 5.285849 3.341474 4.634876 1.775139 0.000000 3.161247 3.082218 4.824938 2.182165 3.816354 5.927859 1.107350 4.745847 7.293487 2.181890 5.805598 5.284519 4.950722 2.549412 3.102590 4.634073 3.344779 6.142055 5.821954 0.000000 4.136430 3.115808 4.867968 2.189987 3.155763 5.985783 1.108967 3.577307 7.359624 2.178589 4.491284 5.015283 5.294193 3.104822 2.543425 4.183464 2.643172 5.938803 6.142331 1.775130 0.000000 5.071336 3.081547 3.255183 4.036128 2.195434 3.621033 4.854085 1.109306 4.629390 6.029210 2.177750 2.837418 4.306095 4.906326 3.697138 2.556076 3.110856 2.961558 4.372859 5.437861 4.408239 0.000000 5.073359 3.081108 4.029370 3.259972 2.195547 4.842994 3.634609 1.109345 6.016451 4.643431 2.177749 3.689100 4.902236 4.308862 2.838508 3.111014 2.556650 4.394360 5.428953 4.386403 2.979203 1.776171 0.000000 5.672208 5.124306 3.537084 6.701796 5.629195 2.202753 8.011269 6.003732 1.105755 9.271286 6.900845 3.832796 3.814629 6.787560 6.834987 5.097524 6.633564 2.521839 2.529669 8.104676 8.175814 5.228951 6.739718 0.000000 5.165849 4.628794 2.834996 5.868721 5.707428 2.196487 7.291257 6.167543 1.106150 8.382256 7.365811 3.183014 2.603536 5.697408 6.019810 5.467685 6.676751 3.104092 2.542947 7.400253 7.675770 5.446720 6.663047 1.787718 0.000000 5.817210 4.647148 2.836147 5.895319 5.285327 2.199983 7.331670 5.313016 1.106561 8.431023 6.375078 2.629384 3.146189 5.989371 5.772125 5.071234 6.368363 2.547500 3.108634 7.651148 7.507521 4.385334 5.841065 1.788941 1.786577 0.000000 5.668997 5.124332 6.701716 3.537090 5.632342 8.011214 2.202727 6.015974 9.271232 1.105754 6.912258 6.834659 6.787678 3.814359 3.833114 6.633927 5.097814 8.175412 8.105117 2.529503 2.522021 6.754023 5.246146 10.183959 9.364512 9.418536 0.000000 5.815678 4.647610 5.896472 2.836402 5.287215 7.332316 2.200022 5.322903 8.432012 1.106558 6.383159 5.772515 5.992059 3.146050 2.629998 6.369332 5.068539 7.506876 7.652571 3.108656 2.547424 5.855319 4.398024 9.419254 8.537005 8.397058 1.788930 0.000000 5.164228 4.628460 5.867494 2.834861 5.709358 7.290660 2.196471 6.175799 8.381360 1.106156 7.373128 6.017013 5.696845 2.603083 3.183275 6.676536 5.467879 7.674538 7.401096 2.543071 3.104110 6.673364 5.458078 9.364004 8.296716 8.534593 1.787711 1.786581 0.000000 6.850339 5.107297 5.732151 5.736419 3.539558 5.973374 5.984291 2.204972 6.984710 6.997443 1.105756 5.340689 6.778842 6.781567 5.343219 3.826990 3.826459 5.119708 6.585381 6.596293 5.133563 2.522873 2.522879 7.405843 7.888336 6.704631 7.421983 6.716969 7.898879 0.000000 5.958078 4.625563 5.768416 5.254680 2.831272 6.055776 5.131836 2.196750 7.340055 6.253552 1.106031 5.684743 6.765737 6.345372 5.166939 3.161614 2.613616 5.280798 6.399341 5.534936 4.165617 3.103498 2.541771 7.764838 8.164456 7.314926 6.498573 6.211873 7.206005 1.789364 0.000000 5.956356 4.625874 5.254152 5.770964 2.831194 5.126059 6.061445 2.196749 6.247717 7.346660 1.106036 5.170042 6.344893 6.767435 5.686667 2.614327 3.160411 4.158481 5.526900 6.404591 5.288091 2.541801 3.103513 6.489813 7.200912 6.208434 7.773019 7.321674 8.169826 1.789362 1.785341 0.000000 0.6991448 0.4823732 0.3666247 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= 163 163 163 163 164 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 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= 31667 LenC2= 6270 LenP2D= 19461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.25D-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= 162 162 162 162 162 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1103.95449813220 -1103.35907526809 0.595422864112 -1104.36769846803 -1.008623199938 -1104.39281930430 -0.025120836273 -1104.39617089811 -0.003351593810 -1104.39623153907 -0.000060640960 -1104.39624037028 -0.000008831211 -1104.39615874404 0.000081626235 -1104.39615888314 -0.000000139101 -1104.39615895105 -0.000000067908 -1104.39615898296 -0.000000031907 -1104.39615898416 -0.000000001204 -1104.39615898416 0.000000000007 -1104.39615898418 -0.000000000028 -1104.39615898 14 1.100975468359e+03 -4.326037557620e+03 1.260149665980e+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. 3.04789470e-02 -6.23267161e-01 -8.24676874e-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 17 14 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000266735 0.030810338 0.047628738 -0.005403467 -0.021097559 -0.038326618 -0.003230457 0.002456637 0.000548065 0.008077646 0.003724640 -0.002031451 -0.000046304 -0.008531153 0.007025979 -0.000048297 0.000871732 0.000271243 0.000740560 0.000384095 0.000047642 0.000588207 0.002217780 -0.001210650 -0.005776353 -0.000800519 0.000398281 0.005678606 -0.000215040 0.000639440 -0.000251094 -0.005206146 -0.002662017 0.000954171 -0.003483170 -0.008088994 -0.000125180 0.007756782 -0.002909453 -0.000332093 0.007606506 -0.002846213 -0.000947734 -0.003739808 -0.008041852 -0.005207290 -0.001461036 0.005800155 0.005650105 -0.002004426 0.005503711 0.000617304 -0.007455222 0.002476396 0.001893822 0.002332825 0.006834080 -0.001717634 0.002531466 0.006551946 -0.000872271 -0.007306172 0.002969972 -0.005634547 0.002170536 -0.004709365 0.005223613 0.002296281 -0.005491257 -0.007894338 -0.000705069 0.001685863 -0.000236201 0.006888386 -0.002002881 -0.000575989 -0.002602128 -0.007126845 0.007922215 -0.000664319 0.001699084 0.000417452 -0.003064505 -0.006874986 0.000420476 0.006835642 -0.002526921 -0.000125387 -0.006826023 -0.004458985 0.005472423 -0.001724196 0.004315557 -0.004965228 -0.001997155 0.004912338 0.047628738 0.008410695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.41236310812 -1104.41238533775 -0.000022229626 -1104.41238534035 -0.000000002600 -1104.41238535892 -0.000000018570 -1104.41238536016 -0.000000001239 -1104.41238536024 -0.000000000079 -1104.41238536022 0.000000000020 -1104.41238536 7 1.100009646359e+03 -4.277797273052e+03 1.236634006537e+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 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 -100.659868 -65.471860 -9.906362 -9.897343 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-0.07952 -0.36090 -0.00461 0.19112 0.48598 0.01054 -0.38722 -0.09082 0.49268 -0.45200 -0.13039 0.01237 -0.13889 -0.01371 0.02170 0.40893 -0.73857 -0.03988 0.51441 0.81290 0.72135 -0.33073 -0.23860 -0.15089 0.57029 0.73884 0.11632 -0.28977 -1.38238 0.10431 -1.15736 0.03593 0.13576 0.56174 -0.18449 0.35768 -0.56527 -0.48499 0.18126 0.45480 -0.15897 -0.03791 0.33862 0.07428 -0.09855 -0.06282 0.02591 0.04370 -0.01790 -0.08321 0.00852 0.02147 0.00599 -0.03801 0.06223 -0.07237 0.00564 0.07856 -0.01182 0.08904 0.05928 0.00243 -0.01509 -0.01506 -0.00780 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 H 1S|2S|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 0.74380 1.22408 0.97381 1.01243 1.06315 0.96392 1.80011 1.79643 1.79171 0.22828 0.22850 0.22878 0.88033 0.83363 0.77350 0.99103 0.93471 0.86554 0.74964 1.22040 0.89842 1.08208 0.82792 0.40933 1.97723 1.97366 1.96910 0.00880 0.01042 0.01228 0.47436 0.42860 0.37697 0.20391 0.17567 0.13102 1.17424 0.81430 0.70070 0.78490 0.88746 0.90940 0.89494 0.14990 0.23892 0.20754 1.17424 0.81430 0.70071 0.78486 0.88723 0.90944 0.89511 0.14929 0.23901 0.20793 1.17423 0.81431 0.69885 0.79710 0.91536 0.89721 0.88311 0.24101 0.17424 0.17642 1.17431 0.81431 0.72272 0.61252 0.83583 0.91313 0.89780 0.02406 0.17323 0.15292 1.17431 0.81431 0.72273 0.61246 0.83573 0.91322 0.89782 0.02422 0.17328 0.15267 1.17431 0.81430 0.72210 0.61614 0.91934 0.84693 0.87652 0.18774 0.04378 0.14381 1.17427 0.81434 0.72535 0.68682 0.88373 0.91289 0.90057 0.16732 0.21946 0.19802 1.17427 0.81434 0.72535 0.68681 0.88400 0.91281 0.90037 0.16781 0.21931 0.19770 1.17427 0.81434 0.72577 0.68551 0.91924 0.86658 0.91130 0.22589 0.13982 0.21311 0.50461 0.27466 0.50506 0.25372 0.50506 0.25385 0.50461 0.27468 0.50548 0.25141 0.50549 0.25155 0.51465 0.28690 0.51194 0.26081 0.51193 0.26080 0.51464 0.28694 0.51419 0.28022 0.51417 0.28032 0.51101 0.26954 0.51041 0.27725 0.51077 0.28440 0.51101 0.26954 0.51077 0.28440 0.51040 0.27727 0.51101 0.27087 0.51031 0.27765 0.51031 0.27763 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 Cl Si C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.333738 1.070186 -0.762318 -0.762121 -0.771849 -0.320825 -0.320733 -0.344979 -0.682761 -0.682771 -0.675819 0.220730 0.241213 0.241095 0.220705 0.243113 0.242957 0.198451 0.227242 0.227265 0.198421 0.205596 0.205510 0.219445 0.212341 0.204826 0.219450 0.204831 0.212320 0.218119 0.212038 0.212058 0.00000 -2.23780326e-03 -8.04517978e-01 -1.08148993e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0057 -2.0449 -2.7489 3.4261 -83.5711 -87.9538 -91.8120 -0.0133 -0.0251 -4.9485 4.2079 -0.1749 -4.0330 -0.0133 -0.0251 -4.9485 -0.5864 -39.2545 -49.7661 -0.2493 -12.5857 -5.7557 -0.2897 -24.4722 -22.3400 -0.0248 -2588.7312 -1576.2519 -672.0414 -1.9554 1.9041 -1.9919 -65.2575 1.7577 -63.6337 -688.9211 -542.5286 -384.6889 -13.7324 0.5751 -0.7044 0 -1104.4123854 5.234E-9 9.962E-6 3.1284441,-0.1300096,-2.9984346,-0.0098607,-0.0186975,-3.6790685 C01 [X(C9H21Cl1Si1)] -0.0022378 -0.804518 -1.0814899 @ 0.000001452 0.000012466 0.000024379 -0.000000595 -0.000021628 -0.000030884 0.000001476 -0.000008651 0.000027628 -0.000012148 -0.000009565 0.000018658 0.000003610 0.000038097 0.000036078 0.000009179 0.000004036 -0.000011441 -0.000010850 -0.000002999 -0.000013480 0.000004421 -0.000000418 -0.000032574 -0.000000103 0.000003542 0.000001036 0.000002090 0.000004714 0.000001439 -0.000001669 -0.000001072 -0.000001976 0.000005065 0.000003095 -0.000000516 -0.000000474 -0.000000701 0.000001336 0.000005148 -0.000001421 0.000003964 -0.000006515 0.000005739 -0.000002240 0.000002694 -0.000015859 -0.000015174 -0.000004381 -0.000010291 -0.000009396 -0.000003105 0.000001896 0.000001026 -0.000001580 -0.000003104 0.000001777 0.000000538 -0.000000222 0.000001817 0.000009122 0.000003636 0.000003499 0.000000720 -0.000000345 -0.000001030 -0.000002437 0.000000410 0.000001282 0.000001389 -0.000000477 0.000002157 -0.000000889 -0.000001308 0.000006251 -0.000000350 0.000003873 0.000004322 -0.000001423 -0.000002465 0.000001330 -0.000002242 0.000003737 0.000002080 0.000001206 -0.000003114 0.000007228 0.000000780 0.000002328 -0.000008431 -0.000001698 -0.000001967 -0.000009294 0.000001572 -0.000001963 -0.000010851 171.63479999999998 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)(7,8,9)/rA:32ClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000070445 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H21ClSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.63479999999998 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)(7,8,9)/rA:32ClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25742.inp" -scrdir="/scratch/" chk=000070445-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 000070445 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 35 28 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000268 0.000068 0.051988 0.015222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.748239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.7412888113 168 372 168 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 0 171.63479999999998 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)(7,8,9)/rA:32ClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241711 0.000000 3.319424 1.911893 0.000000 3.319197 1.911899 3.181725 0.000000 3.312102 1.911347 3.189884 3.190464 0.000000 3.739977 2.923790 1.550724 4.576058 3.601814 0.000000 3.737558 2.923853 4.576053 1.550731 3.604398 5.825625 0.000000 4.759166 2.903856 3.705750 3.709956 1.554025 4.188707 4.198321 0.000000 5.097218 4.319765 2.572221 5.752356 5.062972 1.544778 7.131434 5.408366 0.000000 5.095002 4.319807 5.752299 2.572246 5.065362 7.131419 1.544769 5.418549 8.320296 0.000000 5.870814 4.306066 5.119862 5.122663 2.572642 5.319191 5.327189 1.545437 6.488701 6.497554 0.000000 4.303717 2.491398 1.111406 3.351923 3.471327 2.192786 4.808890 3.501494 2.818261 5.839665 4.926199 0.000000 3.414646 2.489527 1.108755 3.328993 4.113591 2.188614 4.777328 4.714238 2.794251 5.793441 6.171997 1.774369 0.000000 3.416009 2.489461 3.327564 1.108767 4.114113 4.777059 2.188641 4.716763 5.792780 2.793996 6.173812 3.586941 3.095205 0.000000 4.303727 2.491440 3.353328 1.111403 3.470444 4.809187 2.192775 3.504199 5.840493 2.818584 4.927049 3.144484 3.591135 1.774369 0.000000 3.395008 2.497119 3.365870 4.117474 1.107961 3.274949 4.586325 2.194259 4.728551 6.089401 2.808279 3.789134 4.333158 4.924605 4.461403 0.000000 3.398481 2.497385 4.117536 3.364308 1.107955 4.586263 3.275086 2.194172 6.089092 4.727936 2.807537 4.461225 4.924852 4.333100 3.784290 1.769495 0.000000 4.139406 3.115451 2.190066 4.866886 3.152608 1.108975 5.985358 3.564942 2.178561 7.358906 4.481024 2.543785 3.104866 5.292940 5.013551 2.644512 4.182780 0.000000 3.164643 3.082545 2.182175 4.826116 3.813272 1.107361 5.928405 4.736672 2.181893 7.294319 5.797199 3.102619 2.549116 4.952584 5.285848 3.341474 4.634876 1.775139 0.000000 3.161246 3.082218 4.824938 2.182165 3.816354 5.927859 1.107349 4.745847 7.293487 2.181890 5.805598 5.284519 4.950722 2.549412 3.102589 4.634073 3.344779 6.142056 5.821953 0.000000 4.136429 3.115808 4.867967 2.189987 3.155762 5.985782 1.108967 3.577306 7.359624 2.178589 4.491283 5.015283 5.294193 3.104822 2.543425 4.183464 2.643171 5.938803 6.142330 1.775130 0.000000 5.071335 3.081547 3.255182 4.036128 2.195434 3.621033 4.854085 1.109308 4.629390 6.029210 2.177750 2.837417 4.306095 4.906326 3.697137 2.556076 3.110856 2.961558 4.372858 5.437861 4.408239 0.000000 5.073358 3.081108 4.029369 3.259972 2.195547 4.842994 3.634608 1.109345 6.016451 4.643430 2.177750 3.689100 4.902236 4.308862 2.838507 3.111015 2.556650 4.394361 5.428953 4.386403 2.979203 1.776172 0.000000 5.672208 5.124307 3.537084 6.701796 5.629195 2.202753 8.011269 6.003733 1.105755 9.271286 6.900845 3.832795 3.814629 6.787560 6.834986 5.097524 6.633564 2.521838 2.529670 8.104676 8.175814 5.228951 6.739719 0.000000 5.165850 4.628795 2.834996 5.868721 5.707428 2.196487 7.291256 6.167544 1.106150 8.382256 7.365810 3.183014 2.603536 5.697407 6.019809 5.467685 6.676751 3.104092 2.542947 7.400253 7.675770 5.446719 6.663047 1.787718 0.000000 5.817210 4.647148 2.836148 5.895319 5.285327 2.199983 7.331670 5.313017 1.106561 8.431022 6.375078 2.629384 3.146189 5.989370 5.772125 5.071234 6.368363 2.547500 3.108635 7.651148 7.507521 4.385334 5.841065 1.788941 1.786576 0.000000 5.668997 5.124333 6.701716 3.537091 5.632342 8.011214 2.202727 6.015974 9.271233 1.105754 6.912258 6.834660 6.787678 3.814360 3.833115 6.633928 5.097815 8.175413 8.105117 2.529504 2.522021 6.754023 5.246146 10.183959 9.364512 9.418536 0.000000 5.815677 4.647610 5.896472 2.836402 5.287215 7.332315 2.200023 5.322902 8.432012 1.106558 6.383159 5.772514 5.992059 3.146050 2.629998 6.369332 5.068539 7.506876 7.652570 3.108656 2.547424 5.855318 4.398023 9.419254 8.537004 8.397058 1.788931 0.000000 5.164228 4.628461 5.867494 2.834862 5.709358 7.290660 2.196471 6.175799 8.381360 1.106156 7.373127 6.017013 5.696845 2.603084 3.183275 6.676536 5.467879 7.674538 7.401096 2.543071 3.104110 6.673364 5.458078 9.364004 8.296716 8.534593 1.787711 1.786581 0.000000 6.850338 5.107297 5.732150 5.736419 3.539558 5.973374 5.984291 2.204972 6.984711 6.997442 1.105757 5.340690 6.778842 6.781566 5.343218 3.826990 3.826459 5.119709 6.585382 6.596293 5.133563 2.522873 2.522879 7.405844 7.888336 6.704631 7.421983 6.716969 7.898879 0.000000 5.958078 4.625563 5.768416 5.254680 2.831272 6.055776 5.131837 2.196749 7.340056 6.253552 1.106031 5.684744 6.765738 6.345373 5.166939 3.161614 2.613616 5.280799 6.399341 5.534937 4.165617 3.103499 2.541772 7.764839 8.164456 7.314926 6.498573 6.211873 7.206005 1.789364 0.000000 5.956355 4.625873 5.254151 5.770963 2.831194 5.126058 6.061445 2.196749 6.247717 7.346660 1.106036 5.170042 6.344893 6.767435 5.686666 2.614327 3.160410 4.158481 5.526900 6.404591 5.288091 2.541801 3.103514 6.489813 7.200911 6.208434 7.773019 7.321674 8.169826 1.789363 1.785341 0.000000 C9H21ClSi 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 0 171.63479999999998 AuxInfo=1/0/N:9,10,11,6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)(7,8,9)/rA:32ClSiCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6991449 0.4823732 0.3666247 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= 31667 LenC2= 6270 LenP2D= 19461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.25D-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= 163 163 163 163 163 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1104.00438054542 -1104.11402050363 -0.109639958210 -1104.40843728559 -0.294416781959 -1104.40846514271 -0.000027857123 -1104.41185446087 -0.003389318155 -1104.41201459016 -0.000160129294 -1104.41202257700 -0.000007986833 -1104.41235660981 -0.000334032811 -1104.41235677585 -0.000000166045 -1104.41235678159 -0.000000005737 -1104.41235680937 -0.000000027779 -1104.41235681035 -0.000000000987 -1104.41235681039 -0.000000000033 -1104.41235681040 -0.000000000011 -1104.41235681 14 1.100009703948e+03 -4.277797501070e+03 1.236634151501e+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=103192933. 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= 6.16D-15 1.01D-09 XBig12= 1.23D+02 3.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.16D-15 1.01D-09 XBig12= 9.61D+00 4.61D-01. 96 vectors produced by pass 2 Test12= 6.16D-15 1.01D-09 XBig12= 2.93D-02 2.59D-02. 96 vectors produced by pass 3 Test12= 6.16D-15 1.01D-09 XBig12= 1.39D-05 5.31D-04. 39 vectors produced by pass 4 Test12= 6.16D-15 1.01D-09 XBig12= 6.21D-10 3.11D-06. 3 vectors produced by pass 5 Test12= 6.16D-15 1.01D-09 XBig12= 2.02D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.799 0.005 132.137 -0.015 -3.793 116.560 195.742 0.040 204.744 -0.047 -17.094 201.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324.100S Fri Jun 9 05:08:58 2017 -100.65986 -65.47185 -9.90637 -9.89735 -9.89732 -9.88954 -9.88953 -9.88859 -9.88771 -9.88244 -9.88242 -9.13921 -6.96162 -6.95289 -6.95279 -5.09166 -3.50601 -3.50011 -3.49998 -0.72217 -0.70777 -0.70449 -0.70104 -0.62643 -0.60925 -0.60722 -0.53263 -0.53247 -0.52196 -0.43915 -0.41929 -0.41418 -0.40632 -0.37937 -0.37272 -0.36515 -0.35895 -0.35779 -0.33976 -0.33909 -0.33515 -0.32808 -0.30705 -0.30228 -0.29505 -0.29354 -0.29058 -0.28602 -0.28224 -0.26830 -0.26313 -0.23772 -0.23670 -0.00784 0.04301 0.05821 0.06022 0.08881 0.09008 0.09759 0.10597 0.11823 0.12211 0.13130 0.13584 0.14417 0.14511 0.15165 0.16033 0.16313 0.16329 0.17003 0.17743 0.17803 0.18117 0.18134 0.19016 0.19385 0.19636 0.20645 0.21654 0.21841 0.22913 0.23051 0.25979 0.27032 0.27177 0.27741 0.28356 0.28459 0.29628 0.29826 0.30710 0.31669 0.31675 0.33202 0.34482 0.36544 0.37163 0.39304 0.39691 0.40760 0.41383 0.43141 0.44129 0.44806 0.47871 0.49151 0.52333 0.55811 0.56799 0.59726 0.62131 0.62716 0.64926 0.74284 0.75246 0.77611 0.83879 0.85860 0.87510 0.88654 0.92344 0.94337 0.95408 0.96032 0.97334 0.97867 1.02951 1.04257 1.04288 1.05530 1.07212 1.07368 1.07915 1.09846 1.10579 1.10637 1.12210 1.12293 1.15474 1.15939 1.19692 1.21802 1.23321 1.24924 1.34122 1.36481 1.40370 4.90683 5.00501 5.09843 5.63974 5.93785 5.94561 5.96964 8.75290 22.51350 22.53757 22.54342 22.61935 22.62935 22.63795 22.65057 22.66137 22.66420 142.99669 217.63351 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 Cl Si C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.333828 1.070749 -0.762282 -0.762084 -0.771763 -0.320997 -0.320912 -0.345247 -0.682714 -0.682721 -0.675775 0.220692 0.241185 0.241069 0.220669 0.243045 0.242887 0.198458 0.227267 0.227293 0.198430 0.205633 0.205547 0.219442 0.212335 0.204822 0.219446 0.204827 0.212314 0.218119 0.212037 0.212056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Si C C C C C C C C C -0.333828 1.070749 -0.300405 -0.300346 -0.285831 0.104728 0.104811 0.065932 -0.046115 -0.046134 -0.033562 0.00000 3.14169052e-03 9.29317216e-01 -9.76422278e-01 1.44799076e+02 4.89759112e-03 1.32137291e+02 -1.47734679e-02 -3.79349945e+00 1.16560076e+02 -21.7528 -6.7536 -1.5035 0.0029 0.0030 0.0036 16.5664 40.6426 57.3871 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 -14.2173 40.6411 57.3283 61.6110 72.0715 73.5697 83.7079 96.1718 135.5995 179.0142 180.5870 232.1194 232.6899 237.8246 244.2952 255.4146 259.1484 279.4541 349.9953 408.0606 436.5959 655.0553 671.7258 702.9367 714.6050 722.5604 780.3723 795.7262 822.9391 826.6908 894.4822 900.8943 901.2730 995.0580 1015.3675 1020.0901 1045.4609 1046.2584 1050.3256 1071.7364 1073.8800 1089.7885 1208.7013 1213.0554 1214.6235 1216.5638 1219.5584 1228.9915 1289.7059 1293.3327 1296.8785 1327.4804 1333.7208 1336.8904 1387.6129 1389.2232 1389.3076 1424.3354 1430.9632 1434.3401 1470.5522 1473.7385 1474.5921 1474.9364 1476.2439 1476.4275 1482.6681 1483.4210 1484.5699 2959.7961 2959.8492 2963.0388 2971.8587 2972.1538 2973.3754 2974.9027 2975.8033 2987.8229 3004.6587 3015.1702 3016.5703 3037.0372 3038.8481 3047.5691 3070.9182 3071.0712 3072.6406 3072.7634 3073.1561 3073.8840 2.8254 3.1175 1.6279 3.9946 1.7070 1.7253 3.6800 3.8491 3.1294 2.4480 3.1083 1.0946 1.1007 1.1035 3.8946 2.6365 3.5041 3.3868 3.1206 3.8572 7.1118 3.2508 1.3170 1.4253 1.2261 1.8734 3.8319 1.2087 1.3467 1.2928 2.1047 2.0659 2.1328 1.1127 1.1949 1.2168 2.2969 2.5492 2.6325 1.9996 2.2045 2.1602 1.4411 1.4284 1.3823 1.3918 1.3785 1.3404 1.0922 1.0885 1.0874 1.4062 1.4071 1.4060 1.2069 1.2119 1.2118 1.0779 1.0805 1.0769 1.0605 1.0482 1.0428 1.0455 1.0439 1.0441 1.0693 1.0799 1.0835 1.0595 1.0597 1.0595 1.0359 1.0359 1.0355 1.0619 1.0620 1.0588 1.1011 1.0954 1.0955 1.1011 1.1007 1.1010 1.0998 1.0997 1.1006 1.0999 1.1006 1.1007 0.0003 0.0030 0.0032 0.0089 0.0052 0.0055 0.0152 0.0210 0.0339 0.0462 0.0597 0.0347 0.0351 0.0368 0.1369 0.1013 0.1387 0.1558 0.2252 0.3784 0.7987 0.8219 0.3501 0.4150 0.3689 0.5763 1.3749 0.4509 0.5374 0.5206 0.9922 0.9879 1.0207 0.6491 0.7258 0.7460 1.4792 1.6441 1.7111 1.3532 1.4978 1.5116 1.2404 1.2384 1.2015 1.2136 1.2080 1.1928 1.0703 1.0728 1.0776 1.4600 1.4747 1.4806 1.3691 1.3780 1.3780 1.2884 1.3036 1.3054 1.3512 1.3414 1.3359 1.3401 1.3403 1.3409 1.3849 1.4001 1.4070 5.4688 5.4696 5.4805 5.3905 5.3915 5.3938 5.5369 5.5411 5.5690 5.8570 5.8675 5.8736 5.9840 5.9888 6.0248 6.1106 6.1107 6.1223 6.1187 6.1240 6.1276 0.0014 0.0130 0.1762 0.3130 0.3650 0.0870 2.2025 2.1340 1.4946 0.1409 2.3181 0.0060 0.0365 0.0256 0.9546 1.3059 0.3607 0.8779 11.1973 16.3745 50.4487 4.6138 2.2180 0.1058 56.6147 44.6574 43.7565 1.3066 10.0483 4.6498 1.5580 1.6376 5.7787 2.7497 5.3467 18.3072 16.8950 5.7664 2.0649 47.4308 87.0016 6.4960 7.7123 0.6527 3.8501 0.7711 16.7338 7.2282 0.0053 1.2597 0.1871 1.7833 2.6686 0.4931 10.9925 10.4797 9.0684 0.9472 16.1108 17.8443 2.9151 1.3298 15.4875 9.0347 0.2863 18.1933 27.4536 2.1821 4.4986 9.4784 2.3313 27.3042 55.0972 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