Gaussian 09 GINC-KIMIK2100 CBGUSER 000151184 EM64L-G09RevD.01 30-Aug-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 214.1860999999999 0 1 AuxInfo=1/0/N:15,14,7,8,9,13,10,11,12,6,5,2,3,4,1/E:(3,4,5)(7,8,9)(12,13,14)/rA:34SiOOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13393.inp" -scrdir="/scratch/" chk=000151184.chk nprocshared=8 mem=21GB #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 000151184 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 28 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 10 11 12 13 7 8 9 10 16 17 11 18 19 12 20 21 22 23 24 25 26 27 14 28 29 15 30 31 32 33 34 1.6745 1.6748 1.6746 1.6635 1.4256 1.4256 1.4256 1.4202 1.4603 1.4603 1.4602 1.5381 1.0976 1.0971 1.5381 1.0975 1.097 1.5382 1.0976 1.0971 1.0972 1.0973 1.0972 1.0974 1.0971 1.0974 1.521 1.0978 1.0979 1.5181 1.0967 1.0967 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 1 7 7 8 6 6 6 10 10 16 6 6 6 11 11 18 6 6 6 12 12 20 2 2 2 7 7 22 3 3 3 8 8 24 4 4 4 9 9 26 5 5 5 14 14 28 13 13 13 15 15 30 14 14 14 32 32 33 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 12 13 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 108.7888 108.7893 110.1471 108.778 110.1618 110.1372 119.9562 119.9441 119.947 119.1467 117.5733 117.5832 117.5985 117.3756 107.1045 110.0347 107.1868 109.2831 105.1 117.3676 107.1082 110.0374 107.1762 109.2862 105.1109 117.3819 107.1088 110.0299 107.1809 109.2823 105.1003 113.9966 105.9236 111.2069 107.4548 112.4119 105.1556 113.9989 105.9155 111.2176 107.4576 112.4101 105.1481 113.9903 105.9255 111.2198 107.4517 112.3963 105.1681 108.8577 110.1297 110.1927 109.4635 109.4619 108.7215 111.8377 109.6266 109.6211 109.7949 109.8491 105.9396 111.0097 110.2757 111.0042 108.0655 108.3109 108.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 13 13 13 7 22 23 8 24 25 9 26 27 14 28 29 10 16 17 10 16 17 11 18 19 11 18 19 12 20 21 12 20 21 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 34 -21.7758 96.5774 -142.6142 96.5623 -21.7981 -142.6084 -21.7636 96.5965 -142.578 59.9901 -60.0215 179.9867 -75.9921 166.075 52.3514 -75.9892 166.0785 52.3631 -75.997 166.0762 52.3308 -179.9935 59.993 -59.9437 47.9363 -72.5609 173.7152 -101.6572 137.8456 24.1217 -101.6806 137.8386 24.0985 47.9082 -72.5726 173.6873 47.9333 -72.5636 173.7122 -101.6524 137.8507 24.1264 66.5587 -176.3906 -61.1684 -172.9873 -55.9366 59.2856 -59.5903 57.4604 172.6826 66.589 -176.3672 -61.1535 -172.9659 -55.922 59.2917 -59.5601 57.4838 172.6975 66.5606 -176.3921 -61.1652 -172.9803 -55.9329 59.294 -59.5863 57.4611 172.6879 -179.3842 -57.3624 58.529 -58.959 63.0628 178.9542 60.1147 -177.8635 -61.9722 60.2924 -179.971 -60.2356 -61.6329 58.1038 177.8392 -177.7516 -58.015 61.7204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 8087 LenP2D= 26110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.26D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00484 0.00522 0.00727 0.00807 0.00815 0.01414 0.01476 0.02849 0.02882 0.03445 0.03704 0.04063 0.04190 0.04262 0.04838 0.04943 0.05255 0.05360 0.05395 0.05470 0.05586 0.05609 0.05718 0.05739 0.05912 0.06077 0.06111 0.06537 0.07280 0.08349 0.08459 0.08548 0.08866 0.08877 0.09157 0.09716 0.11290 0.11372 0.11457 0.11596 0.11679 0.11727 0.12161 0.12459 0.13637 0.14366 0.14462 0.15679 0.16000 0.16003 0.16077 0.16618 0.18156 0.19747 0.20142 0.20435 0.20713 0.21451 0.21865 0.22494 0.26871 0.27942 0.28421 0.28927 0.30361 0.30856 0.33701 0.33922 0.33943 0.33952 0.33967 0.33978 0.33984 0.33999 0.34004 0.34007 0.34025 0.34038 0.34051 0.34067 0.34162 0.34277 0.34288 0.34297 0.34414 0.34864 0.34905 0.38106 0.38239 0.38542 0.40028 0.40049 0.40749 0.41498 0.43021 RFO step: Lambda=-1.00105558D-06. 1 2 3 0.00205053 0.00000454 0.00000000 0.00001957 0.00001948 0.00001948 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32193 3.32208 3.29756 3.23852 2.74218 2.74220 2.74122 2.76907 2.81614 2.81640 2.81584 2.92337 2.09687 2.08675 2.92425 2.09662 2.08669 2.92377 2.09660 2.08670 2.08598 2.09879 2.08614 2.09839 2.08511 2.09859 2.89669 2.09826 2.09935 2.91891 2.09042 2.09035 2.09164 2.08834 2.09176 2.01189 2.07238 1.74876 2.05483 1.76323 1.70649 2.12197 2.11659 2.11056 2.15536 2.00815 2.01264 2.01529 1.87731 1.95658 1.88430 1.94909 1.90407 1.89099 1.88117 1.95638 1.88238 1.94958 1.90125 1.89137 1.87414 1.95758 1.88384 1.95128 1.90239 1.89291 1.91225 1.88014 1.91982 1.93056 1.92982 1.89052 1.91160 1.88117 1.91886 1.92931 1.93274 1.88937 1.91193 1.87476 1.92144 1.93230 1.93141 1.89111 1.88326 1.91494 1.91728 1.92922 1.92800 1.89130 1.95579 1.89109 1.89302 1.92839 1.92913 1.86349 1.94139 1.93799 1.94242 1.88006 1.87933 1.87982 -0.98146 1.59740 -2.85674 1.64254 -0.94222 -2.77412 -0.92971 1.63543 -2.78288 1.10617 -0.96185 -3.06215 -0.74011 -2.84124 1.38475 -0.76416 -2.86402 1.36328 -0.77958 -2.87942 1.34808 -3.09623 1.08401 -0.99339 1.40051 -0.74865 -2.83015 -2.46943 1.66459 -0.41690 -2.44669 1.68416 -0.39645 1.42437 -0.72796 -2.80857 1.41241 -0.73795 -2.82214 -2.46055 1.67227 -0.41191 0.81100 2.88115 -1.30784 2.96475 -1.24829 0.84591 -1.22865 0.84150 2.93570 0.80155 2.87180 -1.31754 2.95802 -1.25491 0.83893 -1.23644 0.83381 2.92765 0.82049 2.88488 -1.30119 2.97472 -1.24407 0.85304 -1.21601 0.84838 2.94550 -3.12866 -0.99653 1.02013 -1.03470 1.09744 3.11410 1.05842 -3.09263 -1.07597 1.04677 3.14035 -1.04887 -1.06394 1.02964 3.12360 -3.12272 -1.02914 1.06482 -0.00010 -0.00016 -0.00011 -0.00002 -0.00019 -0.00020 -0.00022 -0.00037 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00001 0.00006 0.00000 0.00005 0.00003 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 -0.00006 0.00005 0.00004 0.00003 0.00027 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00006 0.00003 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00004 0.00003 0.00005 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 -0.00110 -0.00076 -0.00059 -0.00054 -0.00072 -0.00070 -0.00099 0.00004 -0.00007 0.00008 -0.00004 -0.00008 0.00006 0.00014 0.00001 0.00004 0.00007 -0.00004 0.00011 0.00011 0.00020 0.00003 0.00015 0.00007 0.00014 0.00010 0.00012 0.00009 -0.00005 0.00005 0.00006 -0.00001 -0.00001 -0.00001 -0.00041 -0.00019 0.00085 -0.00039 0.00058 0.00035 0.00001 -0.00022 -0.00007 0.00105 0.00017 0.00028 0.00005 -0.00011 -0.00007 -0.00018 0.00062 -0.00051 0.00020 -0.00033 0.00003 -0.00008 0.00029 0.00005 0.00002 -0.00008 -0.00011 -0.00033 0.00060 -0.00032 0.00019 -0.00014 0.00028 0.00068 -0.00005 -0.00003 -0.00073 -0.00015 0.00037 0.00042 0.00032 -0.00064 -0.00029 -0.00025 0.00019 0.00037 0.00055 -0.00026 -0.00059 0.00063 0.00038 0.00032 -0.00052 -0.00041 -0.00038 0.00004 0.00007 0.00022 -0.00004 -0.00007 -0.00021 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00356 0.00169 0.00256 0.00217 0.00396 0.00333 0.00390 0.00198 0.00274 -0.00075 -0.00077 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0.00015 0.00001 -0.00001 -0.00007 0.00003 0.00001 -0.00009 0.00002 0.00000 0.00002 0.00307 0.00157 0.00215 0.00197 0.00331 0.00290 0.00345 0.00193 0.00261 -0.00136 -0.00136 -0.00114 -0.00269 -0.00271 -0.00264 -0.00340 -0.00355 -0.00384 -0.00282 -0.00287 -0.00280 0.00101 0.00109 0.00124 0.00089 0.00054 0.00012 0.00109 0.00073 0.00031 0.00057 0.00064 0.00017 0.00037 0.00044 -0.00003 0.00089 0.00046 0.00031 0.00110 0.00066 0.00051 0.00057 0.00086 0.00037 0.00076 0.00104 0.00055 0.00116 0.00144 0.00095 0.00103 0.00128 0.00088 0.00102 0.00127 0.00087 0.00138 0.00164 0.00123 0.00067 0.00071 0.00026 0.00086 0.00091 0.00045 0.00121 0.00125 0.00080 0.00011 0.00009 0.00016 0.00059 0.00057 0.00064 -0.00070 -0.00072 -0.00065 0.00081 0.00086 0.00084 0.00076 0.00081 0.00079 0.00085 0.00090 0.00088 3.32115 3.32092 3.29674 3.23798 2.74137 2.74137 2.74038 2.76759 2.81610 2.81643 2.81597 2.92344 2.09680 2.08683 2.92442 2.09659 2.08677 2.92394 2.09649 2.08678 2.08607 2.09899 2.08611 2.09862 2.08514 2.09881 2.89684 2.09846 2.09954 2.91887 2.09047 2.09039 2.09165 2.08835 2.09177 2.01152 2.07239 1.74938 2.05442 1.76383 1.70665 2.12216 2.11657 2.11058 2.15740 2.00820 2.01270 2.01532 1.87689 1.95673 1.88419 1.94952 1.90365 1.89131 1.88060 1.95662 1.88238 1.94972 1.90117 1.89164 1.87416 1.95755 1.88354 1.95163 1.90202 1.89321 1.91203 1.88052 1.92010 1.93049 1.92984 1.89015 1.91126 1.88149 1.91939 1.92944 1.93228 1.88922 1.91145 1.87496 1.92205 1.93247 1.93136 1.89069 1.88385 1.91529 1.91782 1.92869 1.92763 1.89073 1.95558 1.89124 1.89317 1.92840 1.92912 1.86342 1.94142 1.93800 1.94234 1.88008 1.87933 1.87984 -0.97840 1.59897 -2.85460 1.64452 -0.93891 -2.77122 -0.92626 1.63737 -2.78027 1.10481 -0.96321 -3.06329 -0.74280 -2.84394 1.38211 -0.76756 -2.86757 1.35944 -0.78241 -2.88229 1.34528 -3.09522 1.08510 -0.99215 1.40140 -0.74811 -2.83003 -2.46834 1.66533 -0.41660 -2.44612 1.68480 -0.39627 1.42474 -0.72752 -2.80860 1.41330 -0.73749 -2.82183 -2.45945 1.67294 -0.41140 0.81158 2.88200 -1.30747 2.96551 -1.24725 0.84646 -1.22749 0.84294 2.93664 0.80258 2.87308 -1.31666 2.95904 -1.25364 0.83980 -1.23506 0.83544 2.92888 0.82116 2.88560 -1.30093 2.97558 -1.24316 0.85350 -1.21480 0.84963 2.94629 -3.12855 -0.99644 1.02029 -1.03410 1.09801 3.11474 1.05772 -3.09335 -1.07662 1.04758 3.14121 -1.04803 -1.06318 1.03045 3.12440 -3.12188 -1.02824 1.06570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000050 0.007739 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143752e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 10 11 12 13 7 8 9 10 16 17 11 18 19 12 20 21 22 23 24 25 26 27 14 28 29 15 30 31 32 33 34 1.7579 1.758 1.745 1.7138 1.4511 1.4511 1.4506 1.4653 1.4902 1.4904 1.4901 1.547 1.1096 1.1043 1.5474 1.1095 1.1042 1.5472 1.1095 1.1042 1.1039 1.1106 1.1039 1.1104 1.1034 1.1105 1.5329 1.1103 1.1109 1.5446 1.1062 1.1062 1.1068 1.1051 1.1069 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 1 1 1 7 7 8 6 6 6 10 10 16 6 6 6 11 11 18 6 6 6 12 12 20 2 2 2 7 7 22 3 3 3 8 8 24 4 4 4 9 9 26 5 5 5 14 14 28 13 13 13 15 15 30 14 14 14 32 32 33 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 12 13 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 115.2728 118.7388 100.1966 117.7333 101.0254 97.7746 121.5798 121.2717 120.9264 123.4928 115.0583 115.316 115.4675 107.5619 112.1037 107.9623 111.6747 109.095 108.3457 107.7829 112.0925 107.8523 111.7028 108.9336 108.3674 107.3802 112.1611 107.9363 111.7999 108.999 108.456 109.5641 107.724 109.9976 110.6127 110.5707 108.3189 109.5266 107.7832 109.9426 110.5414 110.7377 108.2528 109.5456 107.4161 110.0904 110.7126 110.6614 108.3529 107.9028 109.7177 109.8518 110.5361 110.4661 108.3635 112.0586 108.3514 108.4621 110.4887 110.5308 106.7703 111.2334 111.0387 111.2926 107.7196 107.6778 107.7055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 28 28 28 29 29 29 13 13 13 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 13 13 13 7 22 23 8 24 25 9 26 27 14 28 29 10 16 17 10 16 17 11 18 19 11 18 19 12 20 21 12 20 21 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 15 30 31 15 30 31 15 30 31 32 33 34 32 33 34 32 33 -56.2337 91.5241 -163.6792 94.1108 -53.9854 -158.9454 -53.2686 93.7034 -159.4476 63.3786 -55.1099 -175.4484 -42.4054 -162.791 79.3401 -43.783 -164.0962 78.1103 -44.6669 -164.9786 77.2392 -177.4008 62.1091 -56.9171 80.2435 -42.8945 -162.1555 -141.4879 95.3741 -23.8869 -140.1851 96.4954 -22.7146 81.6105 -41.7091 -160.9191 80.9249 -42.2816 -161.6965 -140.9792 95.8142 -23.6007 46.4671 165.0776 -74.9337 169.8679 -71.5217 48.4671 -70.3962 48.2142 168.203 45.9255 164.542 -75.4897 169.4823 -71.9013 48.0671 -70.8428 47.7736 167.7419 47.0107 165.2917 -74.5525 170.439 -71.28 48.8759 -69.6723 48.6087 168.7646 -179.2592 -57.0969 58.4492 -59.2838 62.8785 178.4246 60.6431 -177.1946 -61.6485 59.9755 179.929 -60.0958 -60.9595 58.994 178.9692 -178.9189 -58.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1860999999999 AuxInfo=1/0/N:15,14,7,8,9,13,10,11,12,6,5,2,3,4,1/E:(3,4,5)(7,8,9)(12,13,14)/rA:34SiOOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.674543 0.000000 1.674798 2.723161 0.000000 1.674624 2.723028 2.723043 0.000000 1.663507 2.736834 2.737288 2.736735 0.000000 3.286728 3.132837 3.133004 3.132910 4.950236 0.000000 3.380646 2.486271 3.563405 3.638548 4.936435 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74945 1.22069 0.89538 1.08449 0.80360 0.06447 1.97619 1.97372 1.97450 0.00949 0.01159 0.01120 0.44649 0.40506 0.41382 0.14647 0.12470 0.14393 1.13217 0.85969 0.91576 0.92784 1.17419 1.11297 1.20288 0.42433 0.35466 0.44083 1.13215 0.85971 0.91419 0.92875 1.08938 1.24885 1.15409 0.35401 0.49480 0.37932 1.13216 0.85970 0.91598 0.92907 1.06920 1.20102 1.22017 0.32113 0.42827 0.46966 1.13217 0.85968 0.91801 0.94026 1.04853 1.14164 1.30074 0.28197 0.41124 0.52405 1.15915 0.83119 0.81431 0.66207 1.24950 0.92809 0.90557 0.45201 0.05528 0.02767 1.17430 0.81421 0.73456 0.60529 0.88742 0.91910 0.84645 0.10515 0.18652 0.13681 1.17430 0.81421 0.73461 0.60562 0.90942 0.91603 0.82788 0.15511 0.18230 0.08892 1.17430 0.81421 0.73456 0.60568 0.90969 0.79288 0.95050 0.15228 0.06488 0.21156 1.17437 0.81418 0.74667 0.58297 0.82057 0.80376 0.98199 0.05517 0.10557 0.21436 1.17437 0.81419 0.74675 0.58609 0.74576 0.97017 0.88990 0.05299 0.17820 0.14014 1.17437 0.81418 0.74652 0.58460 0.75358 0.96262 0.88945 0.04103 0.19698 0.13573 1.17435 0.81423 0.74613 0.58128 0.81626 0.82174 0.97458 0.01762 0.10068 0.17173 1.17424 0.81424 0.72753 0.58917 0.85424 0.89171 0.93810 0.04855 0.12759 0.22228 1.17420 0.81438 0.72592 0.66907 0.90139 0.90111 0.92482 0.18381 0.17602 0.21482 0.51883 0.25487 0.51739 0.25621 0.51877 0.25499 0.51769 0.25801 0.51878 0.25487 0.51750 0.25632 0.51910 0.26302 0.51872 0.26460 0.51914 0.26212 0.51772 0.26090 0.51890 0.26011 0.51803 0.26414 0.52047 0.27197 0.52026 0.27320 0.51630 0.26616 0.51639 0.26624 0.51513 0.27512 0.51504 0.25924 0.51517 0.27549 2.3823 -2.1327 -0.0099 3.1975 -90.5676 -98.3924 -95.7081 3.9194 0.0034 -0.0283 4.3217 -3.5030 -0.8187 3.9194 0.0034 -0.0283 -5.7586 -12.3085 7.0635 23.5761 8.1205 -0.3956 21.7668 -0.2089 -6.6636 -1.6661 -3957.4031 -730.6551 -652.5228 -5.5457 -0.8705 -13.4947 -2.3923 5.8217 0.7874 -773.7224 -743.0287 -221.1987 -2.8141 -5.8899 -9.5259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1860999999999 AuxInfo=1/0/N:15,14,7,8,9,13,10,11,12,6,5,2,3,4,1/E:(3,4,5)(7,8,9)(12,13,14)/rA:34SiOOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.757892 0.000000 1.757971 2.969738 0.000000 1.744995 3.014136 2.998428 0.000000 1.713750 2.663408 2.679502 2.605961 0.000000 2.388370 2.715726 2.715273 2.716326 4.101649 0.000000 3.081257 2.449947 3.746001 3.585539 4.664178 1.490236 0.000000 3.085460 3.569267 2.449776 3.753786 4.680483 1.490374 2.514635 0.000000 3.077422 3.762146 3.588746 2.449437 4.643120 1.490078 2.517979 2.520200 0.000000 2.804921 1.451098 3.543003 3.903615 4.041579 2.450546 1.546980 3.165783 3.718656 0.000000 2.800826 3.871282 1.451110 3.565854 4.040012 2.454490 3.712029 1.547444 3.190909 3.988079 0.000000 2.784069 3.571712 3.894421 1.450589 3.974869 2.447747 3.173783 3.715110 1.547195 4.008124 4.015180 0.000000 2.802797 3.258985 3.198421 4.037800 1.465331 5.077274 5.496388 5.392171 5.870518 4.540861 4.648796 5.370551 0.000000 4.079532 4.556194 4.583402 4.938440 2.424419 6.445772 6.864934 6.846828 7.066326 5.916913 6.016568 6.330448 1.532862 0.000000 5.343886 5.604197 5.577253 6.399892 3.815311 7.625357 7.959461 7.858836 8.399387 6.839353 6.990373 7.779875 2.552239 1.544622 0.000000 4.088100 3.416962 4.455070 4.605298 5.694204 2.167140 1.109618 2.700463 3.099578 2.211871 4.143578 4.051386 6.432688 7.851000 8.867792 0.000000 3.437096 2.780818 4.466862 3.501974 4.901941 2.110730 1.104261 3.418717 2.533993 2.174904 4.525812 2.812611 5.887065 7.121280 8.314181 1.794986 0.000000 4.085280 4.594209 3.416488 4.454739 5.694869 2.167020 3.104656 1.109484 2.701112 4.050441 2.212533 4.143099 6.462895 7.894620 8.923514 2.986445 3.898091 0.000000 3.457977 3.484662 2.782015 4.479357 4.958626 2.109399 2.522175 1.104227 3.418498 2.799226 2.173194 4.523309 5.425042 6.942882 7.796873 2.490843 3.594551 1.795096 0.000000 4.081007 4.468755 4.609111 3.418010 5.663718 2.167598 2.702514 3.105814 1.109473 4.148555 4.070942 2.213526 6.882945 8.086118 9.416468 2.977695 2.505046 2.984904 3.889153 0.000000 3.441369 4.479866 3.511354 2.772859 4.903402 2.110236 3.419597 2.535608 1.104233 4.526632 2.835528 2.173828 6.104149 7.272220 8.590361 3.890607 3.605155 2.497867 3.604986 1.796092 0.000000 3.699775 2.073512 4.600865 4.671079 4.722283 3.407688 2.194078 4.201824 4.527430 1.103852 5.091027 4.675306 5.129643 6.387333 7.234211 2.637497 2.448466 5.003856 3.763614 4.794131 5.439735 0.000000 3.213169 2.107484 3.405890 4.574378 4.383456 2.833541 2.198641 2.998291 4.279524 1.110633 3.757148 4.799608 4.612387 6.075276 6.816880 2.496242 3.094720 3.893476 2.292225 4.745713 4.910982 1.795176 0.000000 3.700704 4.629225 2.074345 4.626336 4.739060 3.409196 4.514618 2.193644 4.225569 4.645061 1.103936 5.118212 5.071184 6.431676 7.211492 4.782297 5.433091 2.639802 2.442651 5.021827 3.803011 5.724054 4.168615 0.000000 3.197158 4.552089 2.106643 3.430787 4.340458 2.844971 4.285633 2.201022 3.038654 4.790513 1.110423 3.802254 5.139366 6.360852 7.443478 4.753482 4.925852 2.497419 3.094242 3.932626 2.343582 5.883024 4.725863 1.794325 0.000000 3.682828 4.630991 4.667770 2.068772 4.653957 3.406328 4.208666 4.527180 2.195194 5.110469 4.689697 1.103395 6.100553 6.907019 8.406328 5.002248 3.776634 4.790756 5.438825 2.638921 2.450754 5.754640 5.890726 5.772558 4.235408 0.000000 3.175777 3.428454 4.554886 2.108125 4.282253 2.828236 3.005690 4.274652 2.199910 3.778158 4.800321 1.110528 5.627473 6.547114 7.978092 3.896534 2.304473 4.744312 4.903846 2.502076 3.095362 4.202843 4.738704 5.889843 4.758664 1.795105 0.000000 3.081777 3.754007 2.823465 4.427646 2.116115 5.154720 5.739417 5.159154 6.018677 4.850360 4.202764 5.750875 1.110349 2.185558 2.805744 6.579397 6.294974 6.191819 5.161628 7.064089 6.091218 5.573376 4.699228 4.415562 4.724897 6.469071 6.165173 0.000000 3.046091 2.862403 3.564970 4.473278 2.118248 5.098007 5.222666 5.451951 6.072225 4.028826 4.968195 5.654079 1.110928 2.185103 2.815791 6.100084 5.633356 6.558028 5.288507 6.997106 6.458297 4.451006 4.051774 5.363840 5.632361 6.508217 5.737957 1.801183 0.000000 4.288870 5.131113 4.667815 4.869790 2.625342 6.652527 7.275023 7.015570 7.093916 6.513877 6.022686 6.308166 2.154317 1.106202 2.192187 8.282275 7.510988 7.998175 7.259501 8.152294 7.159900 7.092168 6.698769 6.444780 6.184633 6.734421 6.663473 2.518732 3.085388 0.000000 4.272936 4.535240 5.148350 4.925360 2.638150 6.617657 6.887773 7.236055 7.150318 5.940633 6.577058 6.235857 2.155734 1.106167 2.192696 7.918344 6.983340 8.286938 7.352008 8.106816 7.481605 6.265375 6.269388 7.121159 6.900207 6.787573 6.290788 3.086780 2.511404 1.775786 0.000000 5.550686 5.958154 5.429490 6.705226 4.154979 7.738166 8.188365 7.763177 8.563838 7.103729 6.762375 8.102334 2.823502 2.202123 1.106849 9.035199 8.665173 8.792452 7.677327 9.610766 8.641641 7.606491 6.931421 6.825224 7.222745 8.730847 8.419497 2.622483 3.189958 2.557669 3.117621 0.000000 6.241681 6.542997 6.555459 7.126397 4.618589 8.576292 8.921983 8.869383 9.256511 7.826469 7.966362 8.519752 3.513997 2.198342 1.105103 9.864194 9.204351 9.924602 8.856196 10.276770 9.435729 8.178335 7.866345 8.209773 8.341317 9.063775 8.699548 3.819138 3.826711 2.541381 2.541825 1.786320 0.000000 5.539439 5.450946 5.851201 6.747354 4.164327 7.709086 7.845055 7.965125 8.612190 6.579347 7.264416 8.047228 2.825376 2.202919 1.106914 8.701512 8.210147 9.058489 7.766088 9.573252 8.912967 6.837649 6.515178 7.471793 7.849004 8.773685 8.127249 3.175681 2.635389 3.117856 2.559526 1.787306 1.786213 0.000000 0.9825527 0.3230329 0.3191963 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 8096 LenP2D= 26053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.92D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 190 190 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -998.136940920793 -998.223672155735 -0.086731234942 -998.485750186664 -0.262078030929 -998.492055756300 -0.006305569636 -998.497813854534 -0.005758098233 -998.497992143486 -0.000178288952 -998.498025031655 -0.000032888169 -998.498026148203 -0.000001116548 -998.498310614780 -0.000284466577 -998.498312115778 -0.000001500998 -998.498312033198 0.000000082580 -998.498312330414 -0.000000297216 -998.498312334949 -0.000000004534 -998.498312336376 -0.000000001427 -998.498312336414 -0.000000000038 -998.498312336430 -0.000000000015 -998.498312336 16 9.951658794346e+02 -4.954078664425e+03 1.657370346314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 2818572288 MDV= 2632065208 LenX= 2632065208 LenY= 2632026351 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37251339e-01 -8.39083887e-01 -3.89402548e-03 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 14 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003224077 0.013160310 0.000130701 -0.009593999 0.001846384 -0.014205512 -0.012782569 -0.011185301 0.005643378 -0.010960984 0.011385757 0.009770137 0.008688362 0.022704266 -0.000850099 -0.016463716 0.003816082 -0.000099854 0.004348805 -0.007996201 0.001730025 0.007114020 0.003257569 0.004869876 0.006280931 0.000755245 -0.006690844 0.010294024 -0.019215034 -0.017464124 0.012535694 -0.010238168 0.022692102 0.018859206 0.017814353 -0.005907170 -0.025125806 -0.009645365 0.000396118 0.000937273 0.005217071 0.000089171 -0.004179679 -0.002012617 -0.000056753 0.002258527 -0.010885318 -0.003196536 0.000026224 0.005490182 -0.002677960 0.005236566 0.000961982 0.010303177 -0.002403018 -0.004681986 -0.003232094 0.006564232 0.006401587 -0.007035364 -0.001322560 -0.000026360 0.005993993 0.000752612 -0.003102046 -0.006830464 0.000722157 -0.000889402 0.009603360 0.000263096 -0.004621839 0.005874973 0.002568033 0.008037082 -0.004359329 0.002758198 0.006650720 0.001048998 -0.001037350 -0.007746546 -0.005554013 0.000474750 -0.006327917 0.006255387 0.000824672 -0.006176293 -0.006223853 0.001955706 0.003452912 0.005681782 0.001840903 0.003475847 -0.005706755 -0.000743603 -0.005343353 0.005593415 -0.006646357 0.001110367 -0.000000140 -0.000820273 -0.005443969 -0.005585733 0.025125806 0.008101795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.529655414571 -998.529694019682 -0.000038605110 -998.529690543746 0.000003475936 -998.529696359759 -0.000005816013 -998.529696421698 -0.000000061939 -998.529696431185 -0.000000009487 -998.529696432597 -0.000000001412 -998.529696432668 -0.000000000070 -998.529696432690 -0.000000000022 -998.529696433 9 9.939885165018e+02 -4.933532189534e+03 1.648211780581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 2818572288 MDV= 2632065208 LenX= 2632065208 LenY= 2632026351 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.533441 -18.747350 -18.747106 -18.746930 -18.715270 -14.048338 -9.955100 -9.955011 -9.954699 -9.950903 -9.950790 -9.950479 -9.912122 -9.866581 -9.865177 -5.143554 -3.554929 -3.554624 -3.554060 -0.931517 -0.903176 -0.901517 -0.877086 -0.861110 -0.702684 -0.702253 -0.677820 -0.647880 -0.582583 -0.578941 -0.577769 -0.535747 -0.500289 -0.479985 -0.468272 -0.468007 -0.445693 -0.431287 -0.430986 -0.406075 -0.399108 -0.398063 -0.392887 -0.376586 -0.372409 -0.370338 -0.352990 -0.347615 -0.338011 -0.337006 -0.329410 -0.295804 -0.289872 -0.284685 -0.265821 -0.255309 -0.252462 -0.234926 -0.228483 -0.228294 -0.221094 -0.209981 -0.190890 0.005647 0.059872 0.066269 0.067659 0.070617 0.071549 0.076051 0.087082 0.092140 0.093655 0.100829 0.114960 0.131828 0.135526 0.136672 0.143874 0.150502 0.153527 0.155360 0.165139 0.168319 0.174465 0.178703 0.188527 0.193923 0.196959 0.199466 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29.118066 29.118396 22.049808 15.959689 15.959632 15.959576 15.957686 15.957766 15.957751 15.960605 15.958114 15.957936 13.072937 12.106561 12.108570 12.105940 2.239552 2.560949 2.560584 2.268440 2.367190 1.628998 1.630364 1.439416 1.675393 1.593076 1.582648 1.587697 1.580938 1.389821 1.650793 1.183958 1.191409 1.261304 1.423034 1.424430 1.334270 1.358164 1.441386 1.023476 1.529476 1.435998 1.576176 1.129477 1.204688 1.395977 1.414985 1.132898 1.498471 1.941228 1.379932 1.119893 2.081227 2.095818 1.975718 2.150958 2.165876 2.252990 2.234292 2.177439 2.671068 1.650307 1.579135 1.386669 1.389294 1.557609 1.739301 1.516942 1.521337 1.524665 1.692543 1.421022 1.258717 1.348242 1.314829 1.291333 1.244205 1.427327 1.325359 1.357253 1.406346 1.458178 1.314589 1.253824 1.513500 1.264430 1.584629 1.210601 1.282786 1.762283 1.471532 1.558536 1.705099 1.540744 1.523788 1.403561 1.449679 1.187430 1.435148 1.574827 1.646195 1.683773 1.476970 1.628963 1.370590 2.705607 1.967991 2.432445 2.351297 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74946 1.22070 0.89561 1.08500 0.79285 0.13899 1.97292 1.97196 1.97226 0.01123 0.01203 0.01191 0.41111 0.39222 0.39424 0.10789 0.14050 0.15621 1.13231 0.85956 0.92732 0.93063 1.11837 1.11470 1.20250 0.39594 0.38033 0.46744 1.13230 0.85958 0.92589 0.93195 1.07299 1.26654 1.09841 0.35844 0.51456 0.37553 1.13230 0.85956 0.92826 0.93252 1.03707 1.14777 1.25369 0.30893 0.42632 0.49270 1.13225 0.85966 0.92027 0.94484 1.01875 1.14613 1.28987 0.30052 0.44582 0.53555 1.15937 0.83098 0.81509 0.75284 1.16333 0.93066 0.92023 0.47645 0.12047 0.10488 1.17435 0.81420 0.73592 0.61765 0.91289 0.89376 0.82064 0.12880 0.15660 0.11613 1.17435 0.81420 0.73614 0.61659 0.92528 0.89912 0.80296 0.16236 0.17801 0.05689 1.17435 0.81420 0.73613 0.61702 0.89972 0.78071 0.94672 0.15076 0.04379 0.20665 1.17442 0.81422 0.74454 0.59671 0.76597 0.84975 0.96638 0.05596 0.09606 0.21137 1.17442 0.81423 0.74466 0.59754 0.74292 0.95915 0.87922 0.06278 0.18685 0.11519 1.17442 0.81421 0.74450 0.59834 0.72152 0.94154 0.91922 0.04745 0.18259 0.13521 1.17445 0.81425 0.74520 0.59455 0.78156 0.83502 0.95276 0.02430 0.11668 0.16102 1.17430 0.81426 0.72750 0.59653 0.84524 0.88647 0.92749 0.04280 0.13893 0.21504 1.17426 0.81441 0.72442 0.68226 0.88834 0.89790 0.91361 0.17945 0.19224 0.21894 0.51223 0.26462 0.51477 0.24859 0.51218 0.26446 0.51506 0.25120 0.51221 0.26505 0.51466 0.24815 0.51432 0.25979 0.51558 0.29212 0.51451 0.26021 0.51514 0.28810 0.51432 0.25677 0.51523 0.28937 0.51506 0.28890 0.51518 0.29309 0.51231 0.27630 0.51249 0.27630 0.51076 0.28294 0.51135 0.27073 0.51076 0.28333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Si O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.562937 -0.529093 -0.536180 -0.519138 -0.593661 -0.274301 -0.370953 -0.365903 -0.370058 -0.275389 -0.276960 -0.279008 -0.199790 -0.368553 -0.685826 0.223146 0.236647 0.223359 0.233744 0.222739 0.237188 0.225892 0.192303 0.225285 0.196755 0.228913 0.195396 0.196035 0.191734 0.211396 0.211211 0.206302 0.217924 0.205908 0.00000 2.84548737e+00 -1.05462919e+00 1.99130600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2325 -2.6806 0.5061 7.7299 -83.6897 -97.4276 -95.4984 2.4813 -1.0625 0.3757 8.5155 -5.2224 -3.2931 2.4813 -1.0625 0.3757 54.2897 -4.5537 12.8881 32.2072 5.1619 1.9017 29.3830 -0.6466 -0.1546 -1.6472 -3710.2561 -787.7754 -727.7252 -41.4650 21.6465 -16.0264 12.1891 21.9500 3.0077 -741.4320 -731.1128 -245.0331 2.4622 -1.9478 -17.3951 0 -998.5296964 5.11E-9 9.463E-5 6.3310734,-3.8827069,-2.4483665,1.8448041,-0.7899499,0.2792988 C01 [X(C9H19N1O4Si1)] 2.8454874 -1.0546292 0.1991306 @ 0.000056471 0.000045714 -0.000007438 0.000182773 -0.000023254 0.000076069 0.000196764 0.000000514 -0.000102290 0.000169693 -0.000079223 0.000031652 -0.000182581 -0.000351076 0.000170331 -0.000086127 -0.000033026 -0.000000031 0.000106584 -0.000073084 -0.000005653 0.000103938 -0.000043501 0.000033238 0.000062470 0.000013373 -0.000037676 -0.000221404 0.000197371 0.000014504 -0.000258537 0.000003662 -0.000106643 -0.000266647 0.000010390 0.000077672 0.000284247 0.000410615 -0.000168078 -0.000036572 -0.000003746 0.000003748 0.000006014 0.000007366 0.000008183 -0.000009528 0.000015259 0.000003676 -0.000044194 0.000030220 -0.000012777 -0.000011557 -0.000002675 -0.000011085 -0.000041774 -0.000020567 -0.000027712 -0.000027654 -0.000029929 0.000006308 -0.000044044 -0.000016225 0.000029873 0.000019755 -0.000018939 -0.000013871 -0.000000817 -0.000044871 0.000002436 0.000019712 0.000001749 -0.000000726 0.000048378 0.000027557 0.000023590 0.000008016 0.000004335 -0.000012175 0.000025400 0.000020686 -0.000043419 -0.000028176 -0.000041673 0.000034369 -0.000028210 -0.000054779 0.000005478 -0.000000174 0.000011110 0.000014201 -0.000006543 0.000017255 0.000005022 -0.000000214 0.000004451 0.000007248 -0.000001721 0.000008709 0.000002972 0.000006257 0.000006234 -0.000000995 214.1860999999999 AuxInfo=1/0/N:15,14,7,8,9,13,10,11,12,6,5,2,3,4,1/E:(3,4,5)(7,8,9)(12,13,14)/rA:34SiOOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000151184 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H19NO4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1860999999999 0 1 AuxInfo=1/0/N:15,14,7,8,9,13,10,11,12,6,5,2,3,4,1/E:(3,4,5)(7,8,9)(12,13,14)/rA:34SiOOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27362.inp" -scrdir="/scratch/" chk=000151184-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151184 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 28 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000454 0.000135 0.081120 0.029205 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.859830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.8021946346 196 448 196 63 63 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1860999999999 AuxInfo=1/0/N:15,14,7,8,9,13,10,11,12,6,5,2,3,4,1/E:(3,4,5)(7,8,9)(12,13,14)/rA:34SiOOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.757891 0.000000 1.757971 2.969738 0.000000 1.744995 3.014136 2.998428 0.000000 1.713751 2.663408 2.679503 2.605960 0.000000 2.388370 2.715726 2.715272 2.716326 4.101650 0.000000 3.081257 2.449947 3.746001 3.585539 4.664178 1.490236 0.000000 3.085460 3.569267 2.449776 3.753786 4.680484 1.490374 2.514636 0.000000 3.077421 3.762146 3.588745 2.449437 4.643120 1.490079 2.517978 2.520200 0.000000 2.804921 1.451098 3.543004 3.903616 4.041580 2.450546 1.546980 3.165784 3.718656 0.000000 2.800825 3.871282 1.451109 3.565853 4.040012 2.454490 3.712029 1.547444 3.190909 3.988079 0.000000 2.784068 3.571712 3.894420 1.450589 3.974868 2.447748 3.173782 3.715110 1.547195 4.008124 4.015179 0.000000 2.802797 3.258985 3.198422 4.037799 1.465331 5.077274 5.496388 5.392171 5.870517 4.540862 4.648796 5.370550 0.000000 4.079532 4.556193 4.583402 4.938440 2.424419 6.445772 6.864934 6.846828 7.066325 5.916914 6.016567 6.330447 1.532861 0.000000 5.343886 5.604197 5.577254 6.399891 3.815311 7.625357 7.959461 7.858836 8.399386 6.839354 6.990373 7.779874 2.552239 1.544622 0.000000 4.088100 3.416963 4.455070 4.605298 5.694205 2.167141 1.109618 2.700463 3.099578 2.211871 4.143579 4.051386 6.432688 7.851000 8.867793 0.000000 3.437096 2.780818 4.466862 3.501975 4.901942 2.110730 1.104261 3.418717 2.533992 2.174905 4.525811 2.812611 5.887065 7.121280 8.314181 1.794986 0.000000 4.085280 4.594210 3.416488 4.454739 5.694870 2.167020 3.104656 1.109485 2.701112 4.050441 2.212534 4.143099 6.462896 7.894620 8.923515 2.986445 3.898090 0.000000 3.457976 3.484662 2.782014 4.479356 4.958626 2.109399 2.522175 1.104228 3.418498 2.799225 2.173194 4.523309 5.425042 6.942881 7.796873 2.490843 3.594551 1.795097 0.000000 4.081007 4.468755 4.609111 3.418010 5.663718 2.167598 2.702513 3.105814 1.109473 4.148555 4.070942 2.213526 6.882945 8.086118 9.416468 2.977695 2.505046 2.984904 3.889154 0.000000 3.441368 4.479866 3.511353 2.772859 4.903402 2.110236 3.419597 2.535608 1.104233 4.526632 2.835528 2.173828 6.104149 7.272220 8.590361 3.890607 3.605155 2.497867 3.604986 1.796093 0.000000 3.699775 2.073512 4.600866 4.671079 4.722284 3.407688 2.194079 4.201825 4.527430 1.103851 5.091028 4.675306 5.129643 6.387333 7.234212 2.637497 2.448467 5.003856 3.763614 4.794131 5.439735 0.000000 3.213169 2.107484 3.405890 4.574379 4.383456 2.833541 2.198642 2.998292 4.279524 1.110633 3.757148 4.799608 4.612387 6.075276 6.816880 2.496243 3.094720 3.893477 2.292224 4.745714 4.910982 1.795176 0.000000 3.700705 4.629226 2.074345 4.626336 4.739060 3.409196 4.514619 2.193644 4.225569 4.645062 1.103937 5.118212 5.071184 6.431676 7.211492 4.782297 5.433091 2.639802 2.442651 5.021827 3.803010 5.724055 4.168615 0.000000 3.197157 4.552089 2.106643 3.430787 4.340458 2.844971 4.285632 2.201022 3.038653 4.790513 1.110422 3.802254 5.139366 6.360851 7.443478 4.753482 4.925851 2.497419 3.094242 3.932626 2.343581 5.883024 4.725862 1.794325 0.000000 3.682828 4.630992 4.667770 2.068773 4.653958 3.406329 4.208665 4.527181 2.195194 5.110470 4.689697 1.103396 6.100553 6.907019 8.406328 5.002248 3.776634 4.790757 5.438825 2.638921 2.450755 5.754640 5.890726 5.772558 4.235408 0.000000 3.175777 3.428454 4.554886 2.108126 4.282254 2.828237 3.005690 4.274653 2.199910 3.778159 4.800321 1.110528 5.627473 6.547115 7.978092 3.896534 2.304473 4.744312 4.903846 2.502075 3.095363 4.202844 4.738705 5.889844 4.758664 1.795105 0.000000 3.081778 3.754008 2.823466 4.427646 2.116116 5.154721 5.739418 5.159154 6.018677 4.850361 4.202764 5.750875 1.110350 2.185557 2.805743 6.579399 6.294974 6.191819 5.161628 7.064090 6.091218 5.573377 4.699229 4.415562 4.724897 6.469071 6.165174 0.000000 3.046091 2.862402 3.564970 4.473278 2.118248 5.098007 5.222666 5.451951 6.072224 4.028826 4.968195 5.654078 1.110928 2.185103 2.815792 6.100084 5.633356 6.558028 5.288506 6.997106 6.458297 4.451006 4.051774 5.363840 5.632360 6.508217 5.737957 1.801184 0.000000 4.288871 5.131112 4.667816 4.869790 2.625341 6.652527 7.275023 7.015570 7.093916 6.513877 6.022686 6.308166 2.154317 1.106201 2.192186 8.282276 7.510988 7.998175 7.259501 8.152294 7.159900 7.092168 6.698769 6.444780 6.184633 6.734422 6.663474 2.518732 3.085388 0.000000 4.272936 4.535240 5.148350 4.925359 2.638149 6.617656 6.887773 7.236055 7.150317 5.940633 6.577058 6.235856 2.155733 1.106167 2.192696 7.918344 6.983340 8.286938 7.352007 8.106815 7.481605 6.265375 6.269388 7.121159 6.900206 6.787573 6.290789 3.086780 2.511404 1.775786 0.000000 5.550686 5.958153 5.429490 6.705226 4.154979 7.738166 8.188365 7.763177 8.563837 7.103729 6.762375 8.102334 2.823502 2.202122 1.106849 9.035199 8.665173 8.792452 7.677326 9.610765 8.641641 7.606491 6.931420 6.825224 7.222745 8.730847 8.419497 2.622482 3.189958 2.557669 3.117620 0.000000 6.241681 6.542997 6.555459 7.126397 4.618589 8.576292 8.921983 8.869383 9.256510 7.826469 7.966361 8.519751 3.513997 2.198342 1.105103 9.864194 9.204351 9.924602 8.856196 10.276770 9.435729 8.178334 7.866344 8.209773 8.341317 9.063776 8.699548 3.819137 3.826711 2.541380 2.541825 1.786320 0.000000 5.539439 5.450946 5.851201 6.747354 4.164327 7.709086 7.845055 7.965125 8.612189 6.579347 7.264415 8.047227 2.825376 2.202919 1.106915 8.701512 8.210147 9.058489 7.766087 9.573252 8.912967 6.837648 6.515178 7.471793 7.849003 8.773685 8.127249 3.175680 2.635389 3.117856 2.559525 1.787306 1.786213 0.000000 C9H19NO4Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1860999999999 AuxInfo=1/0/N:15,14,7,8,9,13,10,11,12,6,5,2,3,4,1/E:(3,4,5)(7,8,9)(12,13,14)/rA:34SiOOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s2s7;s3s8;s4s9;s5;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9825527 0.3230329 0.3191963 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= 8778 NPrTT= 43149 LenC2= 8096 LenP2D= 26053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.92D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -998.180665896417 -998.224905560347 -0.044239663930 -998.500468294061 -0.275562733714 -998.520511157469 -0.020042863408 -998.529332679814 -0.008821522345 -998.529681599021 -0.000348919207 -998.529698650087 -0.000017051066 -998.529703282637 -0.000004632550 -998.529686956126 0.000016326511 -998.529687636421 -0.000000680295 -998.529687590255 0.000000046166 -998.529687715368 -0.000000125113 -998.529687720441 -0.000000005074 -998.529687720743 -0.000000000301 -998.529687720783 -0.000000000040 -998.529687720788 -0.000000000005 -998.529687721 16 9.939884359016e+02 -4.933531993121e+03 1.648211674864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 2818572288 MDV= 2632064880 LenX= 2632064880 LenY= 2632026023 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203067. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 1.27D+02 2.39D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 2.22D+01 8.01D-01. 102 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 6.50D-02 2.36D-02. 102 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 2.01D-05 4.09D-04. 53 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 1.52D-09 3.37D-06. 5 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 1.33D-13 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.714 1.605 123.159 -0.023 0.013 121.478 216.181 -0.372 202.197 -0.238 0.438 198.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1427.600S 2017-08-30T14:45:18.000+02:00 -65.53345 -18.74738 -18.74707 -18.74693 -18.71527 -14.04834 -9.95509 -9.95502 -9.95470 -9.95090 -9.95079 -9.95048 -9.91213 -9.86659 -9.86518 -5.14356 -3.55494 -3.55463 -3.55407 -0.93152 -0.90317 -0.90151 -0.87709 -0.86111 -0.70268 -0.70225 -0.67782 -0.64788 -0.58258 -0.57894 -0.57777 -0.53575 -0.50029 -0.47999 -0.46827 -0.46801 -0.44569 -0.43129 -0.43098 -0.40607 -0.39911 -0.39806 -0.39289 -0.37659 -0.37241 -0.37034 -0.35300 -0.34761 -0.33801 -0.33701 -0.32941 -0.29581 -0.28987 -0.28469 -0.26582 -0.25531 -0.25246 -0.23493 -0.22848 -0.22829 -0.22109 -0.20998 -0.19089 0.00565 0.05987 0.06630 0.06764 0.07062 0.07154 0.07605 0.08708 0.09213 0.09366 0.10083 0.11496 0.13183 0.13552 0.13668 0.14388 0.15051 0.15354 0.15535 0.16514 0.16832 0.17447 0.17871 0.18852 0.19393 0.19696 0.19946 0.20256 0.20907 0.21699 0.21910 0.22021 0.23837 0.25121 0.25459 0.26444 0.26895 0.27329 0.29873 0.30000 0.30365 0.30500 0.31387 0.32703 0.32972 0.33606 0.34007 0.34778 0.35051 0.36412 0.37055 0.38451 0.39487 0.40113 0.40758 0.43003 0.43553 0.44572 0.45690 0.46507 0.46843 0.48177 0.50388 0.51766 0.53349 0.59976 0.67639 0.70613 0.73803 0.76990 0.77329 0.80173 0.84151 0.86143 0.86508 0.86808 0.88635 0.88927 0.90712 0.91610 0.93227 0.94125 0.94677 0.96796 0.97875 0.99256 1.01187 1.02351 1.04251 1.05447 1.06807 1.07823 1.08276 1.09828 1.10328 1.12424 1.13221 1.13981 1.14352 1.16207 1.16824 1.18151 1.19667 1.22506 1.24581 1.29845 1.32134 1.33830 1.36611 1.52605 1.61571 1.62765 1.68635 1.80312 4.97362 5.01212 5.16601 5.64509 22.47417 22.48754 22.48790 22.51922 22.58320 22.59794 22.59846 22.62086 22.67692 31.50042 41.49559 41.50765 41.55335 41.59686 142.99234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Si O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.563137 -0.529067 -0.536373 -0.519085 -0.593663 -0.274237 -0.370741 -0.366095 -0.369909 -0.275624 -0.276936 -0.279022 -0.199906 -0.368598 -0.685876 0.223078 0.236611 0.223372 0.233809 0.222736 0.237133 0.225927 0.192380 0.225282 0.196738 0.228890 0.195408 0.196065 0.191757 0.211399 0.211228 0.206318 0.217937 0.205928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Si O O O O N C C C C C C C C C 1.563137 -0.529067 -0.536373 -0.519085 -0.593663 -0.274237 0.088948 0.091086 0.089960 0.142683 0.145083 0.145276 0.187916 0.054029 -0.055693 0.00000 2.82172853e+00 -1.13333784e+00 -4.66963974e-02 1.55713760e+02 1.60541312e+00 1.23158655e+02 -2.28409199e-02 1.34266664e-02 1.21478328e+02 -12.3200 -6.5015 -0.0011 -0.0004 0.0011 9.0576 28.0943 49.1193 58.7931 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4826 48.7981 58.7451 80.6903 113.1917 151.3735 154.5678 183.0249 207.8733 213.9812 222.4148 254.4948 278.7718 292.7708 312.3525 336.2961 337.4503 374.9552 419.5617 422.7420 464.7252 521.6236 559.0885 578.1927 582.3089 693.5716 716.9267 720.1447 761.1979 765.0101 864.4500 868.0658 883.3689 883.8230 894.2733 922.5400 923.2370 1002.1937 1043.5115 1044.2027 1046.9526 1053.9498 1064.5811 1065.6801 1071.1639 1092.2954 1129.7756 1143.6028 1151.4173 1152.2802 1201.1965 1216.7936 1217.7240 1227.3665 1249.0365 1262.0009 1264.4775 1278.4433 1303.0117 1341.1192 1345.3701 1345.9289 1357.7618 1358.6461 1361.2516 1372.8584 1390.2502 1456.7679 1459.1148 1461.4404 1471.8941 1479.0179 1482.1022 1483.4705 1483.7540 1484.9575 1490.7430 2943.4401 2957.7237 2959.7265 2961.5331 2971.0239 2971.5468 2971.9359 2977.9222 2997.6271 3001.4471 3046.8853 3052.2877 3054.4574 3056.9848 3065.2620 3070.4714 3072.2086 3073.7194 3076.2822 3.7065 1.8265 3.4161 4.3679 2.6965 3.6999 3.1527 5.0678 3.0458 1.3368 2.2906 4.0338 1.9263 4.9939 3.7343 4.3102 4.1994 4.4580 3.1713 3.0619 4.4199 8.7817 2.9737 2.7041 2.7200 10.4069 6.5200 3.1224 1.0773 5.8874 1.9581 1.9493 2.2413 1.1523 1.7900 2.1673 2.1706 2.6766 4.4120 2.7361 2.4456 3.6147 4.5712 3.2827 2.8675 3.9786 2.2048 1.4584 1.7021 1.7202 1.0913 1.2585 1.2512 1.2660 1.1816 1.5422 1.5315 1.1023 1.3393 1.2838 1.2655 1.2587 1.2903 1.3079 1.3122 1.4079 1.2126 1.0883 1.0884 1.0863 1.0633 1.0421 1.0715 1.0803 1.0810 1.0807 1.0819 1.0553 1.0666 1.0668 1.0658 1.0657 1.0653 1.0358 1.0657 1.1055 1.0605 1.1010 1.0961 1.0953 1.0963 1.0988 1.1000 1.0997 1.0987 1.1032 0.0016 0.0026 0.0069 0.0168 0.0204 0.0499 0.0444 0.1000 0.0775 0.0361 0.0668 0.1539 0.0882 0.2522 0.2147 0.2872 0.2817 0.3693 0.3289 0.3224 0.5624 1.4078 0.5477 0.5326 0.5434 2.9495 1.9745 0.9541 0.3678 2.0301 0.8621 0.8654 1.0305 0.5303 0.8434 1.0868 1.0901 1.5839 2.8306 1.7577 1.5794 2.3657 3.0523 2.1965 1.9385 2.7968 1.6581 1.1238 1.3295 1.3457 0.9278 1.0978 1.0932 1.1237 1.0861 1.4471 1.4427 1.0615 1.3397 1.3605 1.3496 1.3434 1.4014 1.4224 1.4326 1.5634 1.3809 1.3608 1.3653 1.3670 1.3572 1.3431 1.3867 1.4007 1.4022 1.4040 1.4166 5.3870 5.4975 5.5058 5.5077 5.5425 5.5422 5.3903 5.5682 5.8525 5.6290 6.0219 6.0165 6.0206 6.0360 6.0829 6.1102 6.1154 6.1160 6.1509 3.8324 2.9900 3.7733 9.9926 3.1745 4.4847 0.9863 30.9381 2.7800 0.8631 2.3452 8.1184 3.6224 14.4124 4.3540 10.4917 13.9019 9.9540 0.0501 0.1787 4.5904 0.2711 68.1568 6.6549 8.8764 144.9129 115.3393 54.4678 6.4624 139.8642 10.6663 11.7788 79.4203 3.9618 7.2879 16.6128 16.8469 48.0233 210.5437 62.8850 28.6855 282.2089 79.9800 61.2656 28.5442 29.8143 2.2757 0.2731 3.2734 3.3729 3.0987 1.7236 2.4404 0.0972 10.6826 13.3940 13.4820 0.5656 0.0288 3.8540 1.2010 1.4436 2.5494 2.7282 2.1180 7.1556 18.5350 8.7991 7.6643 8.1122 2.1784 12.0408 1.1238 9.8771 7.9788 4.3139 14.0813 47.3448 41.3624 43.8834 42.8758 42.4985 45.2245 55.4955 151.3247 25.1179 28.1218 0.1081 28.5606 36.0324 34.7325 1.0976 49.6927 38.2826 54.4699 96.7238 14 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 -0.09 0.00 0.08 0.08 0.00 0.08 0.01 0.00 0.06 0.00 0.00 0.16 0.00 0.00 -0.05 -0.08 -0.01 -0.06 0.06 0.00 -0.05 0.02 0.00 -0.09 -0.11 0.00 0.02 0.12 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.09 0.01 0.00 -0.18 0.00 0.00 -0.24 -0.09 -0.01 -0.10 -0.11 -0.01 -0.07 0.09 0.01 -0.10 0.04 0.00 -0.04 -0.01 0.00 -0.16 0.09 0.00 -0.09 -0.17 -0.01 0.02 -0.09 0.00 0.03 0.15 0.00 0.02 0.15 0.01 -0.01 0.01 0.00 -0.04 -0.09 0.00 -0.03 -0.13 0.09 0.16 0.13 -0.09 0.17 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