Gaussian 09 GINC-KIMIK2073 CBGUSER 000103532 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1894999999999 0 1 AuxInfo=1/0/N:16,15,9,10,11,12,7,14,8,13,6,3,4,5,2,1/E:(4,5,6)(12,13,14)/CRV:1.3,8.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s8;s3;s4;s5;s2s6;s13;s14;s14;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31966.inp" -scrdir="/scratch/" chk=000103532.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103532 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 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 3 4 5 7 8 13 10 11 12 13 8 17 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 14 15 16 32 33 34 35 36 1.6777 1.6769 1.678 1.8789 1.4271 1.3629 1.4203 1.4204 1.4208 1.2229 1.5345 1.097 1.096 1.5245 1.0978 1.0959 1.0938 1.0951 1.0953 1.0956 1.0943 1.0942 1.0956 1.0955 1.0952 1.0955 1.0944 1.4895 1.498 1.3412 1.095 1.095 1.0953 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 8 1 1 1 1 1 1 8 8 17 2 2 2 7 7 9 8 8 8 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 2 2 6 13 13 15 14 14 14 32 32 33 14 14 35 1 1 1 1 1 1 2 3 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 4 5 7 5 7 7 13 10 11 12 8 17 18 17 18 18 7 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 14 14 15 16 16 32 33 34 33 34 34 35 36 36 108.9357 108.6672 109.9965 109.318 110.5865 109.3048 115.8665 119.5067 119.5808 119.365 115.8743 106.8984 108.4076 108.6606 109.6021 107.0281 109.0553 108.2934 109.1827 111.0031 109.4634 109.8093 111.0039 112.5552 110.7789 106.9045 108.3758 107.0086 111.1627 111.3483 108.0431 110.2813 107.9008 107.9604 108.0701 111.1374 111.2429 108.0101 108.0196 110.2279 111.0783 111.5288 108.001 110.2992 107.8597 107.922 125.707 109.7364 124.5566 120.3212 117.3114 122.3674 110.5394 110.55 111.9496 108.693 107.484 107.4894 120.8178 122.6767 116.5055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 5 7 3 4 7 3 3 3 4 4 4 5 5 5 13 13 13 8 8 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 18 18 18 2 2 2 7 7 7 19 19 19 2 2 6 6 13 13 13 16 16 16 13 13 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 13 13 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 16 16 10 10 10 11 11 11 12 12 12 8 17 18 8 17 18 8 17 18 7 9 19 6 14 23 24 25 26 27 28 29 30 31 2 9 19 2 9 19 2 9 19 20 21 22 20 21 22 20 21 22 15 16 15 16 32 33 34 32 33 34 35 36 35 36 178.6399 59.6233 -59.9988 -59.002 59.6074 179.9973 179.941 61.1646 -60.0062 -60.7652 177.9694 62.9033 59.6036 -61.6617 -176.7278 -179.9985 58.7361 -56.33 -179.299 -58.3971 61.1359 -29.9933 150.0489 64.264 -59.1298 -177.523 -179.7789 61.8729 -61.3579 66.2591 -57.227 -175.6522 -61.631 179.1385 57.76 58.6861 -60.5444 178.077 175.3255 56.095 -65.2836 -52.3205 67.4639 -172.7755 67.3659 -172.8497 -53.0891 -171.4587 -51.6743 68.0862 -0.0479 179.9485 179.9937 -0.0099 -60.2093 60.1863 179.9955 119.7945 -119.8099 -0.0007 179.9958 0.0165 -0.0079 -179.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 216 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 8988 LenP2D= 28148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.74D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00134 0.00141 0.00269 0.00382 0.00439 0.00469 0.00605 0.00647 0.00893 0.01436 0.01527 0.01895 0.02865 0.02931 0.03390 0.03963 0.04191 0.05026 0.05307 0.05642 0.05667 0.06375 0.06830 0.07126 0.07389 0.07811 0.08150 0.08522 0.09983 0.10068 0.10440 0.10523 0.10535 0.10676 0.11871 0.12106 0.13171 0.14945 0.15322 0.15749 0.15896 0.15961 0.15986 0.16008 0.16011 0.16040 0.16072 0.16099 0.16185 0.16280 0.16476 0.16530 0.17005 0.17336 0.17622 0.18766 0.19422 0.19785 0.21309 0.22329 0.23755 0.24806 0.25019 0.25740 0.28191 0.28666 0.30258 0.30738 0.32030 0.32837 0.33856 0.34002 0.34047 0.34132 0.34173 0.34182 0.34194 0.34229 0.34235 0.34249 0.34290 0.34321 0.34344 0.34384 0.34422 0.34547 0.34667 0.35254 0.35366 0.35496 0.36315 0.37948 0.38008 0.39077 0.41681 0.42507 0.43867 0.48215 0.53730 0.58001 0.92760 RFO step: Lambda=-1.06165718D-07. 1 2 3 0.00158632 0.00000184 0.00000000 0.00000116 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.22706 3.26186 3.27406 3.57435 2.83852 2.64375 2.75882 2.76219 2.75482 2.37431 2.90967 2.08915 2.09153 2.89919 2.08836 2.08749 2.08431 2.08934 2.08292 2.08989 2.09283 2.08375 2.09217 2.09550 2.09484 2.09500 2.08393 2.84060 2.86233 2.57314 2.08965 2.08734 2.08554 2.07012 2.07023 2.01241 1.80554 1.87727 1.88218 1.88269 2.00773 2.04724 2.23216 2.19403 2.21100 1.97530 1.90329 1.89032 1.91429 1.89563 1.88270 1.82588 1.90428 1.86844 1.98448 1.94279 1.93112 1.93130 1.92677 1.92172 1.90360 1.89218 1.88734 1.86582 1.93899 1.92991 1.91603 1.90049 1.91178 1.86961 1.92959 1.95469 1.90239 1.90448 1.90216 1.93990 1.95322 1.87012 1.89761 1.89739 1.90452 2.14848 1.92746 2.20724 2.07024 2.04526 2.16768 1.93340 1.93806 1.93305 1.84860 1.89482 1.91363 2.11881 2.10199 2.06239 1.45853 -0.59196 -2.72377 -1.02748 0.97945 -3.12540 3.06281 0.92321 -1.17826 -0.51291 -2.64868 1.58997 1.66810 -0.46767 -2.51221 -2.51389 1.63351 -0.41102 2.66145 -1.49235 0.59808 0.07102 -3.06778 2.76972 0.67954 -1.44713 -2.78645 1.42603 -0.69892 1.29561 -0.82979 -2.91685 -1.01712 -3.09306 0.99492 1.11251 -0.96343 3.12455 -3.11698 1.09027 -1.10494 -1.01676 1.09231 -3.10825 1.01379 3.12287 -1.07770 -3.06802 -0.95895 1.12367 -0.02779 3.10966 3.11672 -0.02902 -1.13307 0.91598 3.04653 2.01298 -2.22116 -0.09061 -3.13321 0.00647 0.00399 -3.13951 0.00004 -0.00002 -0.00003 -0.00001 -0.00004 -0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00003 0.00004 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 -0.00031 0.00008 0.00039 -0.00015 -0.00007 -0.00006 -0.00013 0.00003 -0.00003 0.00003 -0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00008 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00006 -0.00022 0.00015 0.00011 0.00001 -0.00001 0.00000 -0.00012 0.00020 0.00063 0.00002 -0.00010 0.00022 -0.00017 0.00011 -0.00006 -0.00020 -0.00015 -0.00008 0.00010 0.00018 0.00011 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00016 0.00000 -0.00009 0.00009 -0.00006 0.00001 -0.00008 0.00002 0.00003 0.00006 -0.00006 0.00006 -0.00003 -0.00004 0.00000 0.00011 0.00003 -0.00014 -0.00005 0.00006 -0.00002 -0.00003 -0.00002 0.00002 0.00009 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00021 0.00025 0.00030 0.00185 0.00161 0.00167 -0.00093 -0.00080 -0.00089 0.00035 0.00063 0.00064 0.00038 0.00067 0.00068 0.00052 0.00081 0.00082 -0.00060 -0.00067 -0.00067 0.00000 -0.00004 -0.00014 -0.00031 -0.00015 -0.00037 -0.00029 -0.00029 0.00009 0.00012 0.00012 -0.00047 -0.00021 -0.00059 -0.00072 -0.00046 -0.00084 -0.00083 -0.00058 -0.00095 -0.00050 -0.00052 -0.00052 -0.00079 -0.00081 -0.00081 -0.00037 -0.00039 -0.00040 0.00020 0.00027 0.00016 0.00023 -0.00011 -0.00003 -0.00007 -0.00019 -0.00011 -0.00015 0.00002 -0.00008 0.00010 0.00001 0.00010 -0.00004 -0.00010 -0.00011 -0.00002 -0.00012 0.00001 -0.00008 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00032 0.00001 -0.00031 -0.00032 0.00007 0.00024 0.00000 -0.00031 0.00021 0.00036 0.00018 -0.00003 -0.00009 -0.00003 -0.00001 -0.00003 0.00000 0.00006 0.00004 -0.00008 -0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00009 -0.00002 0.00013 0.00001 0.00002 -0.00004 -0.00003 0.00013 0.00004 -0.00011 -0.00007 0.00003 -0.00008 0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00178 -0.00156 -0.00170 -0.00009 -0.00010 0.00004 -0.00151 -0.00173 -0.00175 -0.00069 -0.00074 -0.00064 -0.00044 -0.00049 -0.00039 -0.00064 -0.00069 -0.00059 0.00057 0.00050 0.00057 0.00011 0.00024 0.00196 0.00203 0.00200 0.00182 0.00189 0.00173 0.00201 0.00201 0.00196 -0.00018 -0.00020 -0.00014 -0.00012 -0.00015 -0.00008 -0.00018 -0.00020 -0.00014 0.00017 0.00019 0.00020 0.00016 0.00018 0.00019 0.00008 0.00010 0.00012 0.00033 0.00027 0.00046 0.00040 0.00010 0.00006 0.00006 0.00016 0.00012 0.00012 -0.00011 0.00014 -0.00017 0.00008 0.00019 -0.00013 -0.00040 -0.00003 0.00037 -0.00027 -0.00005 -0.00014 -0.00018 0.00004 -0.00002 0.00004 -0.00003 -0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00004 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00010 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00027 -0.00021 -0.00015 -0.00021 0.00009 0.00024 0.00000 -0.00043 0.00040 0.00100 0.00019 -0.00014 0.00013 -0.00020 0.00010 -0.00009 -0.00020 -0.00009 -0.00004 0.00002 0.00017 0.00012 0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00003 -0.00010 -0.00007 0.00012 0.00016 0.00002 -0.00013 0.00006 0.00006 0.00005 -0.00019 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00009 0.00007 -0.00015 -0.00006 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00157 -0.00131 -0.00140 0.00176 0.00151 0.00172 -0.00244 -0.00253 -0.00264 -0.00034 -0.00011 0.00000 -0.00006 0.00017 0.00028 -0.00011 0.00012 0.00023 -0.00003 -0.00017 -0.00010 0.00011 0.00020 0.00182 0.00172 0.00185 0.00145 0.00160 0.00145 0.00210 0.00213 0.00208 -0.00065 -0.00042 -0.00073 -0.00084 -0.00061 -0.00092 -0.00101 -0.00078 -0.00109 -0.00033 -0.00033 -0.00032 -0.00062 -0.00063 -0.00062 -0.00029 -0.00029 -0.00028 0.00052 0.00054 0.00062 0.00064 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00004 -0.00010 0.00006 -0.00008 0.00009 3.22725 3.26174 3.27366 3.57432 2.83889 2.64349 2.75877 2.76205 2.75464 2.37435 2.90966 2.08920 2.09150 2.89912 2.08833 2.08751 2.08431 2.08935 2.08291 2.08992 2.09287 2.08378 2.09219 2.09552 2.09485 2.09502 2.08394 2.84069 2.86235 2.57312 2.08965 2.08735 2.08556 2.07012 2.07024 2.01268 1.80533 1.87712 1.88197 1.88278 2.00796 2.04724 2.23172 2.19443 2.21199 1.97549 1.90315 1.89046 1.91409 1.89573 1.88261 1.82568 1.90419 1.86840 1.98450 1.94295 1.93124 1.93131 1.92682 1.92176 1.90357 1.89214 1.88730 1.86572 1.93893 1.93003 1.91620 1.90050 1.91165 1.86967 1.92965 1.95474 1.90220 1.90443 1.90222 1.93988 1.95321 1.87015 1.89761 1.89737 1.90456 2.14857 1.92753 2.20708 2.07017 2.04531 2.16770 1.93342 1.93803 1.93307 1.84864 1.89481 1.91360 2.11882 2.10198 2.06239 1.45696 -0.59328 -2.72517 -1.02572 0.98095 -3.12369 3.06038 0.92068 -1.18089 -0.51325 -2.64880 1.58997 1.66805 -0.46750 -2.51192 -2.51401 1.63363 -0.41079 2.66142 -1.49252 0.59798 0.07113 -3.06758 2.77154 0.68126 -1.44528 -2.78501 1.42763 -0.69747 1.29771 -0.82767 -2.91477 -1.01777 -3.09348 0.99419 1.11167 -0.96404 3.12363 -3.11798 1.08949 -1.10603 -1.01709 1.09198 -3.10857 1.01317 3.12224 -1.07832 -3.06831 -0.95924 1.12339 -0.02727 3.11021 3.11733 -0.02838 -1.13308 0.91601 3.04652 2.01294 -2.22115 -0.09065 -3.13331 0.00654 0.00391 -3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.005811 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.669635e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 3 4 5 7 8 13 10 11 12 13 8 17 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 14 15 16 32 33 34 35 36 1.7077 1.7261 1.7326 1.8915 1.5021 1.399 1.4599 1.4617 1.4578 1.2564 1.5397 1.1055 1.1068 1.5342 1.1051 1.1047 1.103 1.1056 1.1022 1.1059 1.1075 1.1027 1.1071 1.1089 1.1085 1.1086 1.1028 1.5032 1.5147 1.3616 1.1058 1.1046 1.1036 1.0955 1.0955 -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 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 3 3 3 4 4 5 8 1 1 1 1 1 1 8 8 17 2 2 2 7 7 9 8 8 8 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 2 2 6 13 13 15 14 14 14 32 32 33 14 14 35 1 1 1 1 1 1 2 3 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 4 5 7 5 7 7 13 10 11 12 8 17 18 17 18 18 7 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 14 14 15 16 16 32 33 34 33 34 34 35 36 36 115.3028 103.4496 107.5597 107.8412 107.8702 115.0344 117.2981 127.8932 125.7086 126.6808 113.1761 109.0502 108.3075 109.6808 108.6118 107.871 104.6152 109.1075 107.0538 113.7026 111.3134 110.6451 110.6552 110.396 110.1063 109.0685 108.4137 108.1364 106.9036 111.0962 110.5758 109.7806 108.8899 109.5368 107.121 110.5574 111.9958 108.9991 109.1186 108.9859 111.1478 111.9115 107.1502 108.7253 108.7125 109.121 123.0991 110.4354 126.4653 118.616 117.1849 124.1987 110.7758 111.0428 110.7554 105.9168 108.5654 109.6432 121.3987 120.4349 118.1663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 5 7 3 4 7 3 3 3 4 4 4 5 5 5 13 13 13 8 8 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 18 18 18 2 2 2 7 7 7 19 19 19 2 2 6 6 13 13 13 16 16 16 13 13 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 13 13 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 16 10 10 10 11 11 11 12 12 12 8 17 18 8 17 18 8 17 18 7 9 19 6 14 23 24 25 26 27 28 29 30 31 2 9 19 2 9 19 2 9 19 20 21 22 20 21 22 20 21 22 15 16 15 16 32 33 34 32 33 34 35 36 35 83.5674 -33.9171 -156.0603 -58.87 56.1181 -179.0725 175.4863 52.896 -67.509 -29.3874 -151.7584 91.0984 95.5753 -26.7957 -143.9389 -144.0355 93.5934 -23.5497 152.4897 -85.5055 34.2675 4.069 -175.7708 158.6933 38.9346 -82.9144 -159.6521 81.7056 -40.0453 74.2328 -47.5437 -167.123 -58.2769 -177.2195 57.0046 63.7422 -55.2005 179.0236 -178.5896 62.4678 -63.3081 -58.2562 62.5849 -178.0898 58.0859 178.927 -61.7477 -175.7848 -54.9437 64.3815 -1.5923 178.1707 178.5746 -1.6624 -64.9199 52.4818 174.5534 115.335 -127.2632 -5.1916 -179.5198 0.3708 0.2286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.1894999999999 AuxInfo=1/0/N:16,15,9,10,11,12,7,14,8,13,6,3,4,5,2,1/E:(4,5,6)(12,13,14)/CRV:1.3,8.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s8;s3;s4;s5;s2s6;s13;s14;s14;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234923 0.000000 1.677707 3.979783 0.000000 1.676945 3.053515 2.729981 0.000000 1.678039 4.720248 2.726294 2.736741 0.000000 5.093146 2.301798 5.205373 4.965398 6.710926 0.000000 1.878882 2.412718 2.915608 2.925424 2.903554 4.260819 0.000000 2.898463 1.427141 3.466108 3.467763 4.291558 2.777059 1.534459 0.000000 4.255536 2.393046 4.858553 4.877351 5.422298 3.057538 2.521025 1.524504 0.000000 2.679422 4.886561 1.420329 4.061905 3.249810 5.887680 3.403195 4.005650 5.139304 0.000000 2.679809 4.344485 3.250601 1.420404 3.264685 6.032600 4.266058 4.820304 6.268770 4.601786 0.000000 2.678155 5.112567 4.058784 3.275567 1.420751 7.306789 3.384909 4.832314 5.751781 4.607444 3.830593 0.000000 4.491749 1.362852 4.965382 4.157058 6.043816 1.222899 3.678093 2.364571 2.826628 5.829492 5.290661 6.467983 0.000000 5.402598 2.333848 6.112774 4.698383 6.833244 2.404230 4.682924 3.595393 3.869514 7.113823 5.711128 7.022004 1.489464 0.000000 5.252777 2.705989 6.301061 4.335013 6.439640 3.732457 4.674321 4.019851 4.383540 7.406039 5.294455 6.357401 2.591432 1.498038 0.000000 6.664959 3.564113 7.227250 5.928332 8.141646 2.804593 5.935352 4.715225 4.799861 8.195420 6.836691 8.361233 2.418810 1.341239 2.488836 0.000000 2.435557 2.640385 3.817857 3.125947 3.075829 4.724338 1.097027 2.152961 2.750456 4.379739 4.481745 3.065674 3.927775 4.632579 4.322570 5.929360 0.000000 2.456016 3.357062 3.147398 3.837693 3.080629 4.901322 1.096023 2.164318 2.729049 3.153647 5.079491 3.624145 4.505811 5.608252 5.682133 6.806628 1.763218 0.000000 3.076001 2.066765 3.066083 3.762141 4.572710 2.625743 2.163873 1.097811 2.159549 3.464257 4.962348 5.379856 2.650912 4.081480 4.751584 5.050883 3.061083 2.527319 0.000000 4.604902 2.604320 5.510739 5.046877 5.616088 3.597043 2.838700 2.173182 1.095883 5.905995 6.462052 5.675082 3.073431 3.723058 3.949042 4.687833 2.623017 3.164965 3.073181 0.000000 5.079657 2.743921 5.481115 5.557318 6.379972 2.500837 3.487767 2.190863 1.093846 5.759036 6.901565 6.779648 2.625742 3.672647 4.509146 4.337384 3.785611 3.715173 2.481446 1.759142 0.000000 4.513946 3.348359 4.995267 5.449251 5.477089 3.950211 2.721225 2.169806 1.095148 4.976539 6.824405 5.841352 3.869266 4.963793 5.437929 5.868124 3.032332 2.470346 2.558771 1.776796 1.759735 0.000000 2.976680 4.583146 2.083362 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 0.74952 1.22060 0.89607 1.08450 0.82859 0.08293 1.97378 1.97507 1.97492 0.01160 0.01054 0.01082 0.40784 0.42547 0.42107 0.13124 0.09106 0.10759 1.13228 0.85933 0.94362 0.89516 1.06125 1.16096 1.24455 0.19146 0.32654 0.42261 1.13217 0.85972 0.91651 0.93133 1.23407 1.05519 1.19905 0.48061 0.28838 0.46976 1.13218 0.85968 0.91838 0.93586 1.20342 1.10163 1.17910 0.47846 0.33854 0.42190 1.13216 0.85973 0.91416 0.93222 1.20137 1.20451 1.08520 0.46383 0.45065 0.32282 1.13246 0.85921 0.97271 0.84063 1.26700 1.10947 1.02799 0.42166 0.27237 0.31926 1.17413 0.81421 0.69630 0.82022 0.88708 0.92465 0.93179 0.17201 0.28082 0.27471 1.17438 0.81409 0.74439 0.51834 0.84472 0.78302 0.94128 -0.00884 0.02379 0.09617 1.17419 0.81423 0.72503 0.69348 0.92443 0.91770 0.89635 0.21362 0.21186 0.17184 1.17428 0.81440 0.74581 0.65890 0.91539 0.76711 0.97953 0.15494 0.07751 0.22959 1.17428 0.81439 0.74634 0.65536 0.91842 0.87124 0.87255 0.17216 0.14870 0.13554 1.17428 0.81440 0.74555 0.65921 0.98206 0.89193 0.78782 0.23413 0.14672 0.08700 1.17452 0.81385 0.80606 0.22449 0.82242 0.88928 0.78000 0.11148 0.07293 0.13581 1.17442 0.81401 0.76577 0.34233 0.91910 0.85836 0.80949 -0.04368 -0.07285 0.08674 1.17416 0.81428 0.72643 0.71401 0.94237 0.89086 0.91561 0.21378 0.17167 0.20288 1.17442 0.81413 0.75751 0.62970 0.92966 0.90828 0.78425 0.13585 0.27977 0.24634 0.50844 0.23513 0.50824 0.23653 0.51758 0.24127 0.51148 0.26839 0.51245 0.21852 0.51316 0.26702 0.52087 0.27603 0.51720 0.24732 0.51774 0.24387 0.51847 0.25341 0.51668 0.24542 0.51931 0.26702 0.52042 0.26681 0.51826 0.25713 0.51773 0.24508 0.51150 0.26303 0.50889 0.23126 0.51410 0.27195 0.51845 0.25500 0.51289 0.22961 -1.3721 0.7074 -3.4163 3.7489 -102.9041 -95.3319 -102.4820 6.4783 -0.9587 2.5105 -2.6648 4.9074 -2.2426 6.4783 -0.9587 2.5105 86.4871 -0.2964 1.5888 -9.1273 24.8229 -8.7081 0.6108 7.3401 5.6786 10.8957 -4203.6693 -1292.0282 -811.8666 91.1166 47.0661 14.9600 9.8256 24.7733 -8.5532 -862.1144 -835.3236 -343.7870 -31.5186 -32.8250 -15.8863 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 0 0 228.1894999999999 AuxInfo=1/0/N:16,15,9,10,11,12,7,14,8,13,6,3,4,5,2,1/E:(4,5,6)(12,13,14)/CRV:1.3,8.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s8;s3;s4;s5;s2s6;s13;s14;s14;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093644 0.000000 1.707687 3.256915 0.000000 1.726103 3.350466 2.900912 0.000000 1.732560 4.790523 2.700791 2.795301 0.000000 4.729097 2.335735 4.016880 5.303009 6.301453 0.000000 1.891465 2.407110 2.905655 2.925883 3.058248 4.196476 0.000000 2.870675 1.502079 3.116786 3.783875 4.301332 2.789613 1.539732 0.000000 4.276845 2.473592 4.627227 5.076786 5.564393 3.304773 2.573652 1.534184 0.000000 2.847797 4.629232 1.459904 3.811720 3.160487 5.031282 4.296242 4.538516 6.023771 0.000000 2.839217 4.550900 3.584376 1.461687 3.408614 6.268373 4.348055 5.139813 6.486753 4.003463 0.000000 2.853842 5.752995 4.123117 3.399959 1.457790 7.512528 3.789015 5.243865 6.312512 4.568489 3.889594 0.000000 4.091934 1.399015 3.698273 4.328866 5.783618 1.256432 3.669217 2.478104 3.219534 4.846296 5.285535 6.898317 0.000000 4.795103 2.384387 4.463207 4.506187 6.501488 2.466405 4.712576 3.787117 4.516954 5.433042 5.153522 7.553149 1.503181 0.000000 4.651089 2.717394 4.771368 3.844686 6.301462 3.785235 4.716693 4.210312 4.980730 5.772625 4.360337 7.139005 2.595134 1.514678 0.000000 5.950839 3.632010 5.338220 5.702965 7.613401 2.879199 5.958244 4.912200 5.553567 6.084865 6.172118 8.746670 2.446190 1.361646 2.542990 0.000000 2.482919 2.665789 3.794674 2.909558 3.560177 4.775120 1.105533 2.177046 2.789731 5.175477 4.358562 3.940449 4.055496 4.895666 4.611763 6.222145 0.000000 2.473420 3.379779 3.377399 3.776266 3.062451 4.854218 1.106790 2.164149 2.830182 4.620304 5.133897 3.657758 4.544110 5.713928 5.810487 6.909374 1.788342 0.000000 3.057327 2.109773 2.720148 4.249427 4.357855 2.450373 2.197495 1.105110 2.184157 3.991482 5.474031 5.496735 2.565313 3.991772 4.699076 4.917545 3.104820 2.540743 0.000000 4.581645 2.715508 5.235825 5.071951 5.874881 3.994844 2.825092 2.183940 1.104653 6.682631 6.494715 6.428961 3.632833 4.681394 4.858084 5.806209 2.588289 3.193394 3.101960 0.000000 5.049050 2.746168 5.106921 5.800825 6.432635 2.793075 3.522791 2.179384 1.102968 6.437026 7.143578 7.292880 2.999423 4.301365 5.027191 5.131860 3.798843 3.830371 2.497583 1.798024 0.000000 4.622946 3.438986 4.994501 5.660686 5.634392 4.102642 2.845530 2.177693 1.105629 6.320850 7.092169 6.300116 4.192042 5.558237 6.037221 6.564145 3.154349 2.653857 2.554773 1.792835 1.788338 0.000000 3.685251 4.959251 2.069298 4.769259 4.062401 4.850181 4.829293 4.787122 6.179351 1.102232 5.036227 5.492418 4.936012 5.621875 6.222413 6.093607 5.806103 5.070123 4.020545 6.970918 6.443078 6.426606 0.000000 3.027713 5.372355 2.125238 4.091610 2.693676 5.971331 4.558777 5.086741 6.533850 1.105920 4.213714 3.990890 5.772767 6.415403 6.635647 7.144497 5.414412 4.685182 4.591436 7.165820 7.069321 6.690270 1.806385 0.000000 3.308270 4.923780 2.119969 3.773835 3.713605 5.356080 4.922122 5.144630 6.665162 1.107476 3.597288 5.013804 5.028439 5.306469 5.518572 5.860235 5.670498 5.412878 4.707549 7.234258 7.036639 7.095784 1.797727 1.807962 0.000000 3.694559 5.081685 4.620863 2.073980 4.222853 6.951449 4.953754 5.779140 6.998112 5.105328 1.102673 4.404959 5.863303 5.559612 4.504426 6.592729 4.727910 5.770921 6.262142 6.840110 7.673283 7.648417 6.131466 5.294673 4.666621 0.000000 3.284436 4.532081 3.517618 2.121030 4.065094 5.928016 4.810950 5.313092 6.713705 3.762059 1.107129 4.790675 4.979584 4.658915 3.974481 5.503322 4.952955 5.667515 5.515277 6.811360 7.224125 7.404059 4.692958 4.189741 3.116650 1.799026 0.000000 3.022479 5.329910 3.717479 2.140168 2.999218 6.962092 4.735581 5.690056 7.080221 3.835498 1.108893 3.360974 6.089263 6.093932 5.418363 7.078000 4.851731 5.334982 5.913401 7.163553 7.797535 7.556000 4.925171 3.768348 3.460024 1.801802 1.803940 0.000000 3.253681 5.830763 4.618531 3.956680 2.126043 7.629393 3.609558 5.116750 5.959835 5.257903 4.709318 1.108541 7.067038 7.854847 7.479564 9.100339 3.659991 3.239206 5.452409 6.020803 7.000912 5.803702 6.084305 4.727392 5.834720 5.149730 5.631996 4.338428 0.000000 3.083280 5.800052 4.515526 3.020859 2.135513 7.747695 4.080130 5.538049 6.605570 5.015754 3.324417 1.108628 6.975860 7.437320 6.810971 8.657753 3.986365 4.188426 5.940246 6.569266 7.586087 6.735001 6.031103 4.565637 5.254706 3.606945 4.350485 2.848709 1.801939 0.000000 3.719721 6.731419 4.719212 4.290971 2.071073 8.357827 4.783781 6.189855 7.284523 4.857742 4.522120 1.102768 7.807010 8.456841 8.077206 9.595876 5.018968 4.554114 6.320990 7.465585 8.245948 7.204683 5.747293 4.070064 5.285491 5.053193 5.364751 3.767326 1.797037 1.801690 0.000000 4.945377 2.761655 5.342848 4.128710 6.589159 4.114095 4.652485 4.168916 4.652118 6.496162 4.837318 7.279736 2.924705 2.169161 1.105794 3.236463 4.329115 5.725203 4.864845 4.305195 4.733622 5.724676 6.977736 7.288054 6.356758 4.839003 4.671454 5.910238 7.479636 6.912258 8.288666 0.000000 3.750198 2.570381 4.025451 2.782087 5.326962 4.059092 4.117087 3.933757 4.947697 5.003684 3.263415 6.132258 2.840846 2.171594 1.104575 3.301726 4.032146 5.217393 4.428664 4.860718 5.206357 5.918676 5.600779 5.778610 4.728697 3.465737 2.951137 4.320340 6.548256 5.772425 7.044152 1.764313 0.000000 5.529039 3.808941 5.576993 4.536417 7.109645 4.619126 5.770991 5.303238 6.065994 6.411961 4.747173 7.918286 3.523050 2.167258 1.103620 2.674555 5.639397 6.870701 5.739797 5.915449 6.055785 7.131183 6.860636 7.294070 5.990505 4.753876 4.214568 5.817295 8.341008 7.502807 8.812533 1.793841 1.804895 0.000000 6.691694 4.528546 6.131331 6.213337 8.326234 3.974649 6.833523 5.892697 6.541074 6.773568 6.485035 9.410990 3.467345 2.146709 2.801795 1.095459 7.011540 7.831296 5.955675 6.695760 6.143409 7.579131 6.833823 7.829883 6.395019 6.784976 5.731489 7.425778 9.828728 9.223259 10.245697 3.520310 3.628349 2.476130 0.000000 6.341516 3.998883 5.511401 6.362196 7.966617 2.547951 6.259845 5.051058 5.604387 6.185049 6.900804 9.188259 2.632781 2.136708 3.534090 1.095519 6.661009 7.106365 4.856289 6.019980 5.028277 6.532744 5.999510 7.268117 6.065922 7.432414 6.226368 7.727291 9.506741 9.219802 10.003940 4.157877 4.207726 3.765566 1.879671 0.000000 0.6369258 0.2991724 0.2652562 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 9042 LenP2D= 28225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.72D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1057.11505083767 -1057.15880440692 -0.043753569255 -1057.44407638506 -0.285271978137 -1057.36310238479 0.080974000273 -1057.56406042835 -0.200958043559 -1057.57634781789 -0.012287389543 -1057.57706726917 -0.000719451275 -1057.57713803045 -0.000070761283 -1057.57714281494 -0.000004784492 -1057.57721553630 -0.000072721360 -1057.57721537265 0.000000163654 -1057.57721593978 -0.000000567135 -1057.57721613447 -0.000000194689 -1057.57721614705 -0.000000012577 -1057.57721614794 -0.000000000890 -1057.57721614815 -0.000000000212 -1057.57721614819 -0.000000000044 -1057.57721615 17 1.054185877009e+03 -5.207309675535e+03 1.735714972270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.39824501e-01 2.78331087e-01 -1.34409038e+00 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 14 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026222863 -0.010967710 -0.005082562 -0.007362896 0.023090889 -0.009909195 0.002865332 0.011521282 0.014915261 0.015671411 -0.002224814 -0.009080488 -0.020739720 -0.008026546 0.008432076 0.007756159 -0.042916161 0.022979932 0.005432723 0.011354555 0.002820713 -0.022975765 -0.028088084 -0.006921710 0.003116222 -0.009041514 -0.005323578 -0.011142458 -0.015880890 0.008976314 -0.001702964 0.018460819 0.014352565 -0.011534584 0.009370263 -0.014373330 0.013379959 0.041623845 -0.007994648 -0.004753010 0.005840123 0.001457729 -0.001312018 0.003337192 -0.001521408 0.019048925 0.001256900 0.005166402 0.002456308 0.001899148 -0.007435535 -0.002281154 -0.005640661 -0.000935066 -0.000063747 -0.004929508 0.005878605 -0.001591038 0.004839152 -0.005570551 0.003950958 -0.002305265 0.004690994 -0.003775106 -0.004106380 -0.002472414 0.003062588 -0.007651192 -0.005956410 -0.006619859 -0.001194227 -0.005027734 -0.000421746 -0.002610407 0.005367120 0.004063149 0.004745162 0.000806599 -0.004115606 -0.002552057 0.006239733 -0.009122228 0.002673245 -0.000629489 0.005220344 -0.001330141 -0.008252690 0.005676457 0.007067991 -0.001105919 -0.005666489 0.000994558 -0.002070573 -0.005833518 -0.000591571 -0.004819095 -0.007674475 0.001064804 -0.000070405 0.006044722 0.002317469 0.000393145 0.004966545 0.005097730 -0.002051451 -0.000246284 -0.006497999 0.004127065 0.042916161 0.010510242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.61018067181 -1057.61019504541 -0.000014373607 -1057.61019417414 0.000000871275 -1057.61019533814 -0.000001164002 -1057.61019535092 -0.000000012782 -1057.61019537015 -0.000000019225 -1057.61019537094 -0.000000000787 -1057.61019537094 -0.000000000008 -1057.61019537098 -0.000000000036 -1057.61019537 9 1.052885357045e+03 -5.196521457886e+03 1.731524817220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V -65.523835 -18.791400 -18.755098 -18.753855 -18.751167 -18.744164 -10.014546 -9.960567 -9.945097 -9.944132 -9.935716 -9.921640 -9.898595 -9.896916 -9.886524 -9.882715 -5.138616 -3.550330 -3.550248 -3.547340 -0.991517 -0.923116 -0.914735 -0.899143 -0.896515 -0.736562 -0.711507 -0.641974 -0.620140 -0.617210 -0.615503 -0.610089 -0.585869 -0.519234 -0.482244 -0.479189 -0.431713 -0.430157 -0.427296 -0.410517 -0.403139 -0.396667 -0.392296 -0.389385 -0.387365 -0.384716 -0.381229 -0.375594 -0.372342 -0.365504 -0.353787 -0.346160 -0.339893 -0.331175 -0.322628 -0.310526 -0.303102 -0.283126 -0.278536 -0.257334 -0.247163 -0.244805 -0.231394 -0.229278 -0.226772 -0.220580 -0.214526 -0.073981 0.007267 0.033279 0.037495 0.047167 0.063257 0.075537 0.087307 0.097694 0.109708 0.113683 0.117985 0.123031 0.126325 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 0.74953 1.22060 0.89617 1.08519 0.83255 0.10184 1.97174 1.97250 1.97491 0.01239 0.01215 0.01060 0.38771 0.39164 0.42740 0.11394 0.13704 0.13280 1.13241 0.85924 0.94804 0.92091 1.11425 1.17199 1.12667 0.31525 0.37065 0.33374 1.13221 0.85973 0.91532 0.93956 1.19555 1.23677 1.03066 0.48985 0.51668 0.29286 1.13226 0.85966 0.92027 0.94000 1.24253 1.04805 1.15740 0.51543 0.32351 0.44531 1.13223 0.85972 0.91666 0.93492 1.07343 1.22623 1.15547 0.35435 0.50133 0.44496 1.13253 0.85917 0.97487 0.85523 1.14820 1.07114 1.15827 0.41403 0.23245 0.40924 1.17418 0.81424 0.69935 0.82340 0.88228 0.91465 0.92732 0.17542 0.23107 0.26854 1.17450 0.81406 0.74729 0.54408 0.80862 0.81208 0.90152 0.00772 0.05880 0.07192 1.17423 0.81428 0.72564 0.69564 0.91519 0.91762 0.88488 0.20673 0.20578 0.16258 1.17437 0.81443 0.74707 0.66486 0.89482 0.96474 0.76186 0.16201 0.20473 0.08467 1.17437 0.81443 0.74645 0.66391 0.93526 0.83440 0.85365 0.18128 0.13385 0.14859 1.17437 0.81444 0.74585 0.66440 0.87191 0.90504 0.84523 0.15846 0.16786 0.13868 1.17465 0.81390 0.80755 0.25949 0.77270 0.90050 0.76737 0.12699 0.06320 0.12628 1.17447 0.81403 0.76492 0.36348 0.83197 0.87763 0.85207 0.08463 -0.16993 0.06097 1.17419 0.81427 0.72301 0.74009 0.94448 0.86340 0.92455 0.23218 0.14792 0.21071 1.17445 0.81418 0.75709 0.63704 0.80936 0.95758 0.83603 0.19719 0.27850 0.18154 0.50311 0.23063 0.50331 0.25420 0.50948 0.22438 0.50833 0.27417 0.50797 0.23536 0.50797 0.28148 0.51417 0.25417 0.51110 0.25364 0.51486 0.27814 0.51400 0.25545 0.51354 0.26401 0.51322 0.27215 0.51410 0.27325 0.51346 0.26997 0.51404 0.25548 0.50653 0.25854 0.50406 0.22032 0.51075 0.28291 0.51323 0.26178 0.50758 0.23907 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 35 36 Si O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.569311 -0.293138 -0.609200 -0.584423 -0.599308 -0.255126 -0.910444 0.059406 -0.702567 -0.473556 -0.486198 -0.486233 0.187372 0.345775 -0.774805 -0.642962 0.266267 0.242483 0.266149 0.217495 0.256670 0.210549 0.231667 0.235256 0.206996 0.230553 0.222451 0.214632 0.212653 0.216578 0.230484 0.234929 0.275613 0.206338 0.224981 0.253350 0.00000 -1.09762641e+00 1.07995125e+00 -3.20304171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7899 2.7450 -0.8141 3.9976 -98.5752 -103.1673 -93.6695 2.2817 2.1229 6.5552 -0.1045 -4.6966 4.8012 2.2817 2.1229 6.5552 4.4299 48.0062 59.3792 -9.0680 46.9816 18.6287 -1.8991 0.6182 19.2158 9.9851 -3494.1296 -1240.1868 -1229.4144 167.8920 -84.4102 198.8228 -106.4415 -199.9987 -144.9151 -822.4046 -718.6626 -401.7834 -45.0987 -83.2797 72.6961 0 -1057.6101954 5.991E-9 2.276E-5 -0.0777126,-3.4918371,3.5695497,1.6964013,1.5783162,4.8735956 C01 [X(C10H20O5Si1)] -1.0976264 1.0799512 -0.3203042 @ 0.000034771 0.000042431 -0.000017110 0.000023980 -0.000048061 0.000003247 -0.000004370 -0.000047251 0.000041948 -0.000117456 0.000019321 -0.000022608 0.000049883 -0.000020171 -0.000051115 0.000000429 -0.000009111 0.000003968 -0.000005870 -0.000029261 0.000055466 0.000028945 0.000032666 0.000022371 -0.000012780 -0.000001405 0.000005100 -0.000013907 0.000007035 0.000004508 0.000045217 -0.000054510 -0.000004815 -0.000026588 0.000040378 0.000035565 -0.000039841 0.000036477 -0.000062593 0.000008498 -0.000003390 0.000013827 0.000010586 -0.000011427 -0.000003507 -0.000000299 0.000007453 0.000001245 -0.000003088 0.000010434 -0.000005255 0.000004401 0.000005634 -0.000005561 0.000003938 -0.000005556 -0.000006268 0.000002387 0.000006441 -0.000006405 0.000005104 0.000002624 -0.000010920 -0.000001292 0.000002332 -0.000008400 0.000018253 -0.000006007 -0.000006939 -0.000004461 -0.000001024 -0.000000940 0.000001833 -0.000000152 -0.000004692 0.000007520 0.000009216 0.000013509 0.000003054 0.000016107 0.000012672 -0.000006291 -0.000000486 -0.000004475 -0.000004222 -0.000003399 0.000002532 0.000006874 -0.000001717 0.000005611 0.000002008 -0.000005384 0.000008605 -0.000008542 0.000003765 -0.000003089 -0.000011954 0.000005693 0.000004207 -0.000001851 0.000004519 0.000001574 0.000003097 -0.000000336 -0.000005626 0.000002034 -0.000003876 -0.000005638 228.1894999999999 AuxInfo=1/0/N:16,15,9,10,11,12,7,14,8,13,6,3,4,5,2,1/E:(4,5,6)(12,13,14)/CRV:1.3,8.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s8;s3;s4;s5;s2s6;s13;s14;s14;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000103532 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H20O5Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1894999999999 0 1 AuxInfo=1/0/N:16,15,9,10,11,12,7,14,8,13,6,3,4,5,2,1/E:(4,5,6)(12,13,14)/CRV:1.3,8.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s8;s3;s4;s5;s2s6;s13;s14;s14;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17769.inp" -scrdir="/scratch/" chk=000103532-Freq.chk nprocshared=4 mem=3GB #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 000103532 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 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000635 0.000099 0.110784 0.028781 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.510044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.5010825607 208 476 208 67 67 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 36 36 36 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 0 0 228.1894999999999 AuxInfo=1/0/N:16,15,9,10,11,12,7,14,8,13,6,3,4,5,2,1/E:(4,5,6)(12,13,14)/CRV:1.3,8.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s8;s3;s4;s5;s2s6;s13;s14;s14;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093645 0.000000 1.707688 3.256915 0.000000 1.726103 3.350467 2.900912 0.000000 1.732560 4.790524 2.700791 2.795301 0.000000 4.729097 2.335734 4.016879 5.303009 6.301453 0.000000 1.891466 2.407111 2.905656 2.925884 3.058248 4.196476 0.000000 2.870676 1.502079 3.116786 3.783875 4.301332 2.789613 1.539733 0.000000 4.276845 2.473592 4.627227 5.076786 5.564393 3.304773 2.573652 1.534184 0.000000 2.847797 4.629232 1.459904 3.811720 3.160487 5.031282 4.296243 4.538516 6.023771 0.000000 2.839216 4.550900 3.584376 1.461687 3.408614 6.268372 4.348055 5.139813 6.486752 4.003462 0.000000 2.853842 5.752996 4.123117 3.399959 1.457791 7.512528 3.789016 5.243866 6.312512 4.568489 3.889594 0.000000 4.091934 1.399014 3.698273 4.328866 5.783618 1.256432 3.669217 2.478104 3.219534 4.846297 5.285535 6.898318 0.000000 4.795103 2.384387 4.463207 4.506187 6.501489 2.466404 4.712577 3.787117 4.516954 5.433042 5.153522 7.553150 1.503180 0.000000 4.651089 2.717393 4.771368 3.844686 6.301462 3.785235 4.716693 4.210311 4.980730 5.772624 4.360336 7.139005 2.595133 1.514678 0.000000 5.950839 3.632010 5.338220 5.702965 7.613402 2.879199 5.958244 4.912199 5.553567 6.084865 6.172118 8.746670 2.446190 1.361646 2.542989 0.000000 2.482919 2.665790 3.794674 2.909558 3.560177 4.775120 1.105532 2.177047 2.789731 5.175477 4.358562 3.940450 4.055496 4.895666 4.611763 6.222145 0.000000 2.473420 3.379779 3.377399 3.776266 3.062451 4.854218 1.106790 2.164149 2.830181 4.620304 5.133896 3.657759 4.544110 5.713927 5.810486 6.909373 1.788342 0.000000 3.057328 2.109773 2.720149 4.249428 4.357856 2.450372 2.197495 1.105110 2.184156 3.991483 5.474031 5.496737 2.565314 3.991772 4.699076 4.917545 3.104820 2.540742 0.000000 4.581645 2.715509 5.235825 5.071951 5.874881 3.994844 2.825092 2.183940 1.104653 6.682632 6.494714 6.428961 3.632833 4.681394 4.858084 5.806209 2.588289 3.193394 3.101960 0.000000 5.049050 2.746168 5.106921 5.800825 6.432635 2.793074 3.522791 2.179383 1.102968 6.437026 7.143578 7.292881 2.999423 4.301365 5.027190 5.131859 3.798843 3.830371 2.497582 1.798024 0.000000 4.622947 3.438986 4.994501 5.660687 5.634392 4.102642 2.845530 2.177693 1.105629 6.320850 7.092169 6.300116 4.192043 5.558237 6.037221 6.564145 3.154349 2.653857 2.554773 1.792835 1.788338 0.000000 3.685251 4.959251 2.069298 4.769260 4.062401 4.850181 4.829293 4.787122 6.179351 1.102232 5.036226 5.492419 4.936012 5.621875 6.222412 6.093606 5.806103 5.070124 4.020546 6.970918 6.443078 6.426606 0.000000 3.027713 5.372355 2.125237 4.091610 2.693675 5.971331 4.558777 5.086741 6.533849 1.105920 4.213714 3.990890 5.772767 6.415403 6.635647 7.144496 5.414411 4.685181 4.591437 7.165819 7.069320 6.690270 1.806385 0.000000 3.308269 4.923780 2.119969 3.773835 3.713605 5.356080 4.922122 5.144630 6.665162 1.107476 3.597288 5.013805 5.028439 5.306469 5.518572 5.860235 5.670498 5.412878 4.707550 7.234258 7.036639 7.095784 1.797727 1.807962 0.000000 3.694559 5.081686 4.620863 2.073980 4.222854 6.951448 4.953755 5.779140 6.998112 5.105327 1.102673 4.404959 5.863302 5.559612 4.504425 6.592729 4.727911 5.770921 6.262142 6.840110 7.673283 7.648418 6.131466 5.294673 4.666621 0.000000 3.284435 4.532082 3.517618 2.121029 4.065094 5.928016 4.810950 5.313092 6.713705 3.762059 1.107129 4.790675 4.979584 4.658916 3.974481 5.503322 4.952956 5.667515 5.515278 6.811360 7.224125 7.404059 4.692958 4.189741 3.116650 1.799025 0.000000 3.022479 5.329911 3.717479 2.140168 2.999218 6.962092 4.735581 5.690057 7.080221 3.835497 1.108893 3.360975 6.089263 6.093933 5.418363 7.078000 4.851731 5.334982 5.913402 7.163553 7.797535 7.556000 4.925171 3.768348 3.460023 1.801802 1.803940 0.000000 3.253681 5.830763 4.618531 3.956680 2.126043 7.629393 3.609557 5.116750 5.959835 5.257903 4.709317 1.108542 7.067038 7.854847 7.479563 9.100338 3.659990 3.239206 5.452409 6.020802 7.000911 5.803702 6.084305 4.727392 5.834720 5.149731 5.631996 4.338428 0.000000 3.083280 5.800052 4.515526 3.020859 2.135513 7.747695 4.080130 5.538050 6.605570 5.015754 3.324417 1.108628 6.975860 7.437320 6.810970 8.657753 3.986366 4.188426 5.940247 6.569266 7.586087 6.735001 6.031103 4.565636 5.254706 3.606945 4.350484 2.848709 1.801940 0.000000 3.719721 6.731420 4.719213 4.290971 2.071073 8.357827 4.783781 6.189855 7.284522 4.857742 4.522120 1.102767 7.807010 8.456841 8.077206 9.595877 5.018968 4.554115 6.320991 7.465585 8.245948 7.204683 5.747293 4.070064 5.285492 5.053193 5.364751 3.767327 1.797037 1.801690 0.000000 4.945377 2.761655 5.342848 4.128710 6.589159 4.114094 4.652485 4.168915 4.652118 6.496162 4.837318 7.279737 2.924704 2.169161 1.105794 3.236462 4.329115 5.725203 4.864845 4.305195 4.733622 5.724676 6.977735 7.288053 6.356757 4.839003 4.671454 5.910238 7.479636 6.912258 8.288666 0.000000 3.750198 2.570381 4.025451 2.782087 5.326962 4.059092 4.117087 3.933756 4.947697 5.003684 3.263414 6.132258 2.840845 2.171594 1.104574 3.301726 4.032146 5.217393 4.428664 4.860718 5.206356 5.918676 5.600779 5.778610 4.728697 3.465737 2.951137 4.320340 6.548256 5.772425 7.044152 1.764313 0.000000 5.529038 3.808941 5.576992 4.536416 7.109644 4.619125 5.770991 5.303238 6.065994 6.411961 4.747173 7.918286 3.523050 2.167258 1.103620 2.674554 5.639397 6.870701 5.739797 5.915449 6.055785 7.131183 6.860635 7.294070 5.990505 4.753876 4.214567 5.817295 8.341007 7.502807 8.812533 1.793840 1.804894 0.000000 6.691694 4.528546 6.131331 6.213338 8.326235 3.974650 6.833524 5.892697 6.541075 6.773568 6.485035 9.410991 3.467345 2.146709 2.801795 1.095460 7.011540 7.831296 5.955676 6.695760 6.143409 7.579132 6.833823 7.829883 6.395019 6.784975 5.731489 7.425778 9.828728 9.223259 10.245698 3.520309 3.628349 2.476130 0.000000 6.341517 3.998883 5.511402 6.362196 7.966618 2.547951 6.259846 5.051058 5.604388 6.185050 6.900804 9.188260 2.632782 2.136708 3.534090 1.095519 6.661009 7.106365 4.856289 6.019981 5.028277 6.532744 5.999511 7.268117 6.065923 7.432414 6.226368 7.727292 9.506741 9.219802 10.003941 4.157876 4.207726 3.765566 1.879672 0.000000 C10H20O5Si 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 0 0 228.1894999999999 AuxInfo=1/0/N:16,15,9,10,11,12,7,14,8,13,6,3,4,5,2,1/E:(4,5,6)(12,13,14)/CRV:1.3,8.3,10.3,11.1/rA:36SiOOOOO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s8;s3;s4;s5;s2s6;s13;s14;s14;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6369258 0.2991724 0.2652562 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= 9870 NPrTT= 48600 LenC2= 9042 LenP2D= 28225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.72D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1057.16122143100 -1057.15316740137 0.008054029628 -1057.43858237417 -0.285414972801 -1057.40386591364 0.034716460526 -1057.57896237347 -0.175096459825 -1057.60873249172 -0.029770118254 -1057.60983062092 -0.001098129199 -1057.60995836185 -0.000127740923 -1057.60996549198 -0.000007130134 -1057.61007266938 -0.000107177397 -1057.61007250708 0.000000162300 -1057.61007318795 -0.000000680878 -1057.61007324125 -0.000000053295 -1057.61007331617 -0.000000074922 -1057.61007332041 -0.000000004236 -1057.61007332057 -0.000000000161 -1057.61007332063 -0.000000000064 -1057.61007332062 0.000000000010 -1057.61007332 18 1.052885888381e+03 -5.196522566662e+03 1.731525522399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812834. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.45D-15 1.00D-09 XBig12= 1.81D+02 5.69D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.45D-15 1.00D-09 XBig12= 4.26D+01 1.83D+00. 108 vectors produced by pass 2 Test12= 9.45D-15 1.00D-09 XBig12= 1.10D-01 3.52D-02. 108 vectors produced by pass 3 Test12= 9.45D-15 1.00D-09 XBig12= 3.34D-05 4.97D-04. 58 vectors produced by pass 4 Test12= 9.45D-15 1.00D-09 XBig12= 2.15D-09 6.83D-06. 6 vectors produced by pass 5 Test12= 9.45D-15 1.00D-09 XBig12= 2.80D-13 4.09D-08. 1 vectors produced by pass 6 Test12= 9.45D-15 1.00D-09 XBig12= 1.49D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.853 15.259 148.826 -15.543 -0.683 127.960 243.183 30.866 227.881 -41.466 4.779 224.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2232.100S 2017-07-29T18:39:41.000+02:00 -65.52381 -18.79141 -18.75505 -18.75383 -18.75112 -18.74417 -10.01456 -9.96057 -9.94507 -9.94412 -9.93573 -9.92164 -9.89860 -9.89692 -9.88652 -9.88272 -5.13859 -3.55031 -3.55023 -3.54732 -0.99152 -0.92310 -0.91474 -0.89912 -0.89650 -0.73657 -0.71151 -0.64197 -0.62013 -0.61721 -0.61550 -0.61009 -0.58587 -0.51924 -0.48224 -0.47918 -0.43171 -0.43015 -0.42729 -0.41050 -0.40314 -0.39666 -0.39229 -0.38937 -0.38736 -0.38471 -0.38124 -0.37559 -0.37234 -0.36551 -0.35379 -0.34616 -0.33990 -0.33118 -0.32263 -0.31053 -0.30310 -0.28312 -0.27852 -0.25731 -0.24717 -0.24478 -0.23138 -0.22925 -0.22677 -0.22056 -0.21453 -0.07399 0.00738 0.03326 0.03747 0.04718 0.06328 0.07566 0.08730 0.09769 0.10977 0.11368 0.11801 0.12306 0.12633 0.13277 0.13442 0.13951 0.14567 0.14801 0.15621 0.16517 0.16920 0.17126 0.17757 0.18224 0.18309 0.18716 0.18799 0.19070 0.19545 0.20241 0.21727 0.22051 0.23054 0.23342 0.23499 0.24162 0.25252 0.26230 0.26934 0.27192 0.28038 0.28672 0.29244 0.30186 0.30704 0.31470 0.32838 0.34109 0.35041 0.35960 0.36183 0.36540 0.37032 0.38277 0.39170 0.41073 0.41442 0.43120 0.44739 0.45021 0.47346 0.48214 0.49531 0.50013 0.52230 0.53456 0.54737 0.56858 0.58060 0.60673 0.66643 0.69715 0.72300 0.74002 0.76988 0.77304 0.78621 0.80259 0.82321 0.83917 0.85987 0.86690 0.87811 0.89333 0.90028 0.91105 0.92053 0.93615 0.95516 0.96737 0.98615 0.98901 1.01372 1.02448 1.03654 1.05216 1.07340 1.07962 1.08513 1.08719 1.10203 1.11678 1.12114 1.13501 1.13918 1.14704 1.16431 1.18677 1.20480 1.22152 1.23094 1.27641 1.28165 1.35865 1.37939 1.53515 1.58554 1.69704 1.72957 1.81660 4.94817 4.99711 5.04708 5.53923 22.33189 22.48127 22.49755 22.51169 22.52769 22.55647 22.63884 22.64866 22.65027 22.69790 41.47838 41.49666 41.53956 41.56369 41.57827 142.88187 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 35 36 Si O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.570402 -0.293099 -0.609567 -0.584850 -0.599628 -0.255045 -0.910397 0.059406 -0.702487 -0.473937 -0.485996 -0.485834 0.187116 0.345835 -0.774778 -0.642946 0.266351 0.242532 0.266176 0.217457 0.256665 0.210534 0.231768 0.235308 0.207010 0.230545 0.222334 0.214527 0.212570 0.216473 0.230385 0.234928 0.275594 0.206337 0.224972 0.253339 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 16 Si O O O O O C C C C C C C C C C 1.570402 -0.293099 -0.609567 -0.584850 -0.599628 -0.255045 -0.401515 0.325581 -0.017831 0.200150 0.181410 0.173595 0.187116 0.345835 -0.057919 -0.164635 0.00000 1.27448227e+00 -5.64669460e-01 -7.27668577e-01 1.62852675e+02 1.52591566e+01 1.48826064e+02 -1.55433469e+01 -6.82694255e-01 1.27959535e+02 -18.7977 -6.2966 0.0011 0.0011 0.0015 5.8211 8.8597 29.5535 42.5206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.3130 29.3893 42.4580 49.6817 55.2417 60.9839 67.2325 77.4456 79.3633 95.7466 100.0423 105.2265 118.8401 125.9833 140.9371 173.3880 189.0615 197.5563 219.9158 226.6603 241.9168 289.9562 299.8342 350.0091 352.2214 375.8686 409.8747 416.3788 459.9019 488.5541 566.7899 576.8687 635.2464 673.0500 712.5372 759.7052 784.1114 789.7728 836.5271 851.9559 924.9830 947.0485 983.2562 1012.7543 1015.5091 1040.0425 1051.4469 1055.0392 1066.3907 1072.6445 1112.5916 1118.6150 1122.7320 1126.7458 1139.0877 1144.0279 1144.9604 1148.7870 1201.7800 1242.5249 1286.4729 1333.4908 1338.0460 1382.7578 1399.1520 1412.3042 1414.7410 1439.0976 1442.3851 1445.6581 1456.2712 1460.9202 1468.2664 1473.4538 1473.9438 1475.1136 1475.3665 1477.7783 1478.1695 1479.6944 1608.7744 1654.4012 2946.5717 2950.4835 2962.6394 2983.8869 2987.6870 3005.3512 3029.4329 3038.4312 3041.1539 3055.2875 3066.5141 3072.5983 3083.0503 3085.0432 3086.5774 3093.7903 3094.4238 3101.7024 3101.8834 3213.4866 4.6926 4.0090 3.7850 3.2765 2.9371 2.8542 3.3011 1.4336 2.0893 1.3876 1.0859 2.0599 3.2759 3.9126 3.4184 3.3933 1.0721 4.5598 1.0575 3.2489 3.7415 4.1512 6.1464 4.4455 4.0441 3.0420 3.4951 4.4157 4.9527 3.2538 5.2406 3.8207 1.5434 5.8766 6.7585 3.9163 2.1339 4.5791 5.1353 2.0908 2.0261 1.9038 1.3216 1.6408 1.4079 6.3036 6.1674 1.5055 4.7766 2.0024 3.9956 1.2584 1.2519 1.2549 2.0066 1.4094 1.4292 1.4249 1.4967 1.4049 2.9158 1.4612 1.3381 1.2275 1.1537 1.1066 1.2391 1.1251 1.1175 1.1209 1.0454 1.0512 1.0527 1.0531 1.0533 1.0526 1.0538 1.0471 1.0536 1.0541 11.2760 5.1783 1.0318 1.0319 1.0313 1.0362 1.0359 1.0583 1.1033 1.1030 1.0871 1.1026 1.0965 1.1004 1.1003 1.1011 1.0983 1.1014 1.1028 1.0619 1.1002 1.1155 0.0000 0.0020 0.0040 0.0048 0.0053 0.0063 0.0088 0.0051 0.0078 0.0075 0.0064 0.0134 0.0273 0.0366 0.0400 0.0601 0.0226 0.1049 0.0301 0.0983 0.1290 0.2056 0.3256 0.3209 0.2956 0.2532 0.3459 0.4511 0.6172 0.4576 0.9919 0.7491 0.3670 1.5684 2.0217 1.3317 0.7730 1.6828 2.1173 0.8941 1.0213 1.0060 0.7528 0.9915 0.8554 4.0174 4.0172 0.9874 3.2004 1.3574 2.9141 0.9277 0.9298 0.9387 1.5340 1.0869 1.1039 1.1080 1.2736 1.2780 2.8432 1.5309 1.4115 1.3828 1.3306 1.3004 1.4612 1.3728 1.3698 1.3802 1.3062 1.3219 1.3370 1.3471 1.3482 1.3494 1.3515 1.3473 1.3564 1.3599 17.1947 8.3506 5.2781 5.2928 5.3334 5.4360 5.4480 5.6316 5.9660 5.9998 5.9235 6.0642 6.0752 6.1208 6.1618 6.1744 6.1646 6.2111 6.2214 6.0190 6.2369 6.7867 0.1831 0.2739 1.1662 1.7375 3.7486 5.2628 0.5025 1.9156 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