Gaussian 09 GINC-KIMIK2024 CBGUSER 000103825 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,9,7,8,11,10,4,5,3,6,2,1/E:(3,4)/CRV:1.3,6.3/rA:34OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15972.inp" -scrdir="/scratch/" chk=000103825.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103825 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 11 3 7 8 4 13 14 5 15 16 6 17 18 9 10 19 20 21 22 23 24 25 26 27 28 12 29 30 31 32 33 34 1.4342 1.4165 1.5424 1.5302 1.5291 1.5318 1.0997 1.0956 1.5352 1.0956 1.0947 1.5413 1.0981 1.0978 1.531 1.5086 1.0981 1.095 1.0964 1.0959 1.0951 1.0966 1.0947 1.096 1.0959 1.0954 1.3381 1.0875 1.0963 1.092 1.0917 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 7 2 2 2 4 4 13 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 9 9 10 2 2 2 20 20 21 2 2 2 23 23 24 6 6 6 26 26 27 6 6 12 1 1 1 30 30 31 10 10 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 11 3 7 8 7 8 8 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 9 10 19 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 33 34 34 111.0588 107.3156 107.5966 106.5508 112.5166 112.2594 110.2662 115.4651 107.4219 111.9057 107.4977 109.7223 104.0744 110.9775 110.259 109.5325 109.1127 109.4497 107.4358 113.1213 109.2839 108.8274 109.9928 108.7765 106.6239 110.0433 111.8519 108.191 109.3156 107.6032 109.7367 112.9039 110.3662 111.6489 105.7156 107.9102 108.0059 111.7651 110.5303 111.5716 105.6891 108.866 108.1865 111.5755 111.0253 110.6863 107.9179 107.8572 107.6185 123.9546 117.5771 118.4682 106.027 113.5059 114.4647 104.9173 105.1328 111.76 120.4084 121.5564 118.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 2 2 2 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 10 10 10 19 19 19 5 5 9 9 19 19 6 6 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 2 2 2 11 11 11 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 3 7 8 30 31 32 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 19 9 10 19 9 10 19 26 27 28 26 27 28 26 27 28 12 29 12 29 12 29 33 34 33 34 -61.3121 59.9999 178.2515 -175.4915 69.8625 -60.0809 -58.7644 -178.6635 67.7025 -176.931 63.1699 -50.4641 57.9807 -61.9184 -175.5524 -78.4171 163.5165 43.3777 39.584 -78.4824 161.3787 165.7545 47.6881 -72.4507 52.3464 -65.0692 174.5041 -64.8561 177.7282 57.3016 168.8288 51.4132 -69.0135 177.0765 56.0583 -61.9656 -63.0659 175.9159 57.892 49.5086 -71.5095 170.4666 -176.999 60.0957 -55.9777 -55.3078 -178.213 65.7136 61.9942 -60.9111 -176.9845 175.638 -62.6495 58.3321 -61.8507 59.8618 -179.1566 54.5878 176.3004 -62.7181 60.9595 -178.6145 -59.1588 -62.2505 58.1755 177.6312 178.6303 -60.9437 58.512 120.1519 -59.7773 -117.7178 62.353 0.0709 -179.8583 -179.9434 -0.0038 -0.0148 179.9248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 204 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= 6786 NPrTT= 33214 LenC2= 6348 LenP2D= 21114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.77D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00142 0.00268 0.00330 0.00332 0.00361 0.00407 0.00584 0.01178 0.01346 0.01598 0.02897 0.02911 0.03386 0.03516 0.03604 0.04009 0.04512 0.04712 0.04758 0.04773 0.04822 0.05460 0.05489 0.05540 0.05562 0.05641 0.05711 0.05739 0.06172 0.07497 0.08275 0.08511 0.08778 0.10090 0.10671 0.12071 0.12347 0.12666 0.14879 0.15751 0.15969 0.15998 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16024 0.16077 0.16162 0.16289 0.16508 0.16619 0.16789 0.17173 0.18249 0.21625 0.21994 0.22666 0.22720 0.27099 0.28468 0.28734 0.29191 0.29411 0.29518 0.29639 0.31511 0.32245 0.33776 0.33895 0.33901 0.33942 0.33988 0.34069 0.34131 0.34143 0.34153 0.34180 0.34197 0.34223 0.34262 0.34288 0.34325 0.34559 0.34596 0.34977 0.35078 0.35315 0.35472 0.35955 0.41590 0.45244 0.58394 RFO step: Lambda=-2.19562948D-08. 1 2 0.00135127 0.00000081 0.00000051 0.00000001 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 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.83011 2.75994 2.93985 2.92385 2.91133 2.91765 2.09645 2.09823 2.91832 2.09449 2.09123 2.94402 2.10045 2.09823 2.93350 2.87006 2.09712 2.08896 2.08884 2.08763 2.08292 2.08614 2.08832 2.09223 2.08747 2.09052 2.56353 2.08583 2.08341 2.09791 2.09645 2.07147 2.07401 2.03573 1.93501 1.92733 1.78773 1.92628 1.95868 1.92491 2.00869 1.88335 1.89892 1.91349 1.90631 1.84607 1.96107 1.90289 1.92040 1.91616 1.90425 1.85615 1.98826 1.91511 1.90842 1.89846 1.89521 1.85347 1.92851 1.94047 1.88783 1.91979 1.89426 1.89173 1.95656 1.92235 1.92127 1.87697 1.89565 1.88925 1.92846 1.91843 1.93415 1.88283 1.89991 1.89903 1.93402 1.94027 1.93388 1.88186 1.88081 1.89092 2.19893 2.00635 2.07786 1.83709 1.96535 1.96377 1.89794 1.89836 1.89865 2.12563 2.12011 2.03745 -1.08670 1.05389 3.10381 -3.12979 1.08834 -1.06506 -0.99898 3.14152 1.14635 -3.14017 1.00033 -0.99485 0.98835 -1.15434 3.13367 -1.25021 2.94380 0.86187 0.89547 -1.19370 3.00755 3.06960 0.98043 -1.10150 0.93695 -1.13908 3.04438 -1.13917 3.06799 0.96826 2.98859 0.91256 -1.18717 2.97767 0.84935 -1.18001 -1.17903 2.97583 0.94647 0.83630 -1.29202 2.96180 3.07571 0.94269 -1.08364 -1.08672 3.06345 1.03712 0.94104 -1.19198 3.06488 2.97266 -1.17362 0.90147 -1.16836 0.96854 3.04363 0.84154 2.97844 -1.22965 1.06841 -3.12233 -1.01854 -1.08056 1.01189 3.11568 3.13568 -1.05505 1.04874 2.09375 -1.05876 -2.04750 1.08317 0.02100 -3.13151 3.12805 -0.01282 -0.00222 3.14009 0.00002 0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 0.00001 0.00003 0.00007 -0.00003 -0.00003 0.00000 -0.00007 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00011 0.00005 0.00002 -0.00003 0.00002 0.00003 -0.00009 0.00002 -0.00004 -0.00003 0.00011 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0.00012 0.00017 -0.00053 -0.00044 -0.00052 -0.00043 -0.00045 -0.00036 0.00009 0.00008 0.00000 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00005 -0.00015 0.00015 -0.00002 0.00003 -0.00004 0.00003 -0.00006 0.00001 0.00006 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00000 0.00001 0.00000 0.00003 0.00009 -0.00001 0.00004 -0.00009 0.00000 -0.00002 -0.00004 0.00006 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00005 -0.00001 -0.00001 0.00014 -0.00001 0.00001 0.00000 -0.00052 -0.00049 -0.00040 0.00031 0.00036 0.00025 -0.00016 -0.00007 -0.00008 -0.00027 -0.00017 -0.00018 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-0.00086 -0.00090 -0.00077 0.00014 0.00016 0.00002 0.00003 2.83019 2.76007 2.93980 2.92389 2.91143 2.91761 2.09644 2.09824 2.91826 2.09451 2.09125 2.94407 2.10045 2.09823 2.93347 2.87007 2.09712 2.08894 2.08882 2.08764 2.08293 2.08613 2.08832 2.09224 2.08746 2.09051 2.56352 2.08583 2.08340 2.09791 2.09641 2.07148 2.07401 2.03568 1.93490 1.92750 1.78767 1.92632 1.95867 1.92486 2.00865 1.88332 1.89895 1.91355 1.90628 1.84609 1.96112 1.90283 1.92040 1.91619 1.90424 1.85614 1.98822 1.91509 1.90851 1.89842 1.89525 1.85345 1.92856 1.94036 1.88781 1.91982 1.89432 1.89172 1.95671 1.92219 1.92123 1.87700 1.89570 1.88921 1.92835 1.91852 1.93418 1.88286 1.89987 1.89903 1.93400 1.94028 1.93389 1.88184 1.88081 1.89093 2.19898 2.00628 2.07787 1.83707 1.96531 1.96370 1.89799 1.89844 1.89868 2.12565 2.12013 2.03741 -1.08774 1.05296 3.10286 -3.12920 1.08891 -1.06444 -0.99947 3.14100 1.14580 -3.14085 0.99963 -0.99558 0.98771 -1.15499 3.13299 -1.25118 2.94280 0.86105 0.89452 -1.19468 3.00675 3.06863 0.97943 -1.10233 0.93552 -1.14053 3.04285 -1.14043 3.06670 0.96690 2.98731 0.91126 -1.18854 2.97847 0.85013 -1.17920 -1.17825 2.97658 0.94726 0.83711 -1.29123 2.96263 3.07525 0.94233 -1.08401 -1.08719 3.06307 1.03673 0.94056 -1.19236 3.06449 2.97300 -1.17328 0.90172 -1.16811 0.96879 3.04379 0.84176 2.97866 -1.22953 1.06843 -3.12233 -1.01851 -1.08045 1.01197 3.11580 3.13575 -1.05501 1.04881 2.09275 -1.05963 -2.04849 1.08231 0.02010 -3.13229 3.12819 -0.01266 -0.00220 3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000008 0.006033 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.227497e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 2 11 3 7 8 4 13 14 5 15 16 6 17 18 9 10 19 20 21 22 23 24 25 26 27 28 12 29 30 31 32 33 34 1.4976 1.4605 1.5557 1.5472 1.5406 1.544 1.1094 1.1103 1.5443 1.1084 1.1066 1.5579 1.1115 1.1103 1.5523 1.5188 1.1097 1.1054 1.1054 1.1047 1.1022 1.1039 1.1051 1.1072 1.1046 1.1063 1.3566 1.1038 1.1025 1.1102 1.1094 1.0962 1.0975 -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 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 2 1 1 1 3 3 7 2 2 2 4 4 13 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 9 9 10 2 2 2 20 20 21 2 2 2 23 23 24 6 6 6 26 26 27 6 6 12 1 1 1 30 30 31 10 10 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 11 3 7 8 7 8 8 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 9 10 19 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 33 34 34 116.6389 110.8679 110.4279 102.4292 110.3675 112.2239 110.2894 115.0895 107.908 108.8 109.6347 109.2235 105.7721 112.3612 109.0273 110.0308 109.7877 109.1056 106.3494 113.9187 109.728 109.3444 108.7736 108.5878 106.1962 110.4956 111.1807 108.1648 109.996 108.5329 108.3884 112.1025 110.1428 110.0804 107.5424 108.6126 108.2461 110.4925 109.9181 110.8186 107.878 108.8567 108.8065 110.811 111.1691 110.8031 107.8224 107.7627 108.3416 125.9894 114.9552 119.0525 105.2575 112.6062 112.5157 108.7442 108.7682 108.7848 121.7895 121.4734 116.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 2 2 2 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 10 10 10 19 19 19 5 5 9 9 19 19 6 6 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 2 2 2 11 11 11 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 3 7 8 30 31 32 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 9 10 19 9 10 19 9 10 19 26 27 28 26 27 28 26 27 28 12 29 12 29 12 29 33 34 33 -62.2631 60.3834 177.8351 -179.3236 62.3572 -61.0237 -57.2371 179.9961 65.6808 -179.9187 57.3145 -57.0008 56.6281 -66.1387 179.546 -71.632 168.6672 49.3812 51.3068 -68.3941 172.32 175.8754 56.1745 -63.1114 53.6831 -65.2643 174.43 -65.2695 175.7831 55.4774 171.2335 52.2861 -68.0196 170.608 48.6642 -67.6098 -67.5535 170.5027 54.2287 47.9164 -74.0273 169.6986 176.2253 54.0123 -62.0879 -62.2642 175.5227 59.4225 53.9177 -68.2953 175.6044 170.321 -67.2433 51.6506 -66.9423 55.4933 174.3873 48.2164 170.652 -70.454 61.2153 -178.8963 -58.3578 -61.9114 57.9771 178.5155 179.6614 -60.4501 60.0883 119.9628 -60.6627 -117.3132 62.0613 1.2029 -179.4225 179.2241 -0.7346 -0.1272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,9,7,8,11,10,4,5,3,6,2,1/E:(3,4)/CRV:1.3,6.3/rA:34OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434213 0.000000 2.398457 1.542354 0.000000 2.954521 2.599441 1.531844 0.000000 4.334682 3.938767 2.527315 1.535229 0.000000 5.330651 5.162666 3.915918 2.567265 1.541291 0.000000 2.392758 1.530170 2.554967 3.947435 5.077684 6.449660 0.000000 2.375868 1.529147 2.550282 3.093495 4.522406 5.527247 2.510115 0.000000 6.654983 6.432090 5.040275 3.903173 2.517361 1.531018 7.581901 6.909997 0.000000 5.829570 5.543383 4.491947 3.075385 2.526312 1.508573 6.922449 5.489034 2.479464 0.000000 1.416457 2.350161 2.795982 3.459821 4.507343 5.555841 2.781087 3.664393 6.685033 6.374615 0.000000 6.074573 5.990998 5.210615 3.725262 3.588946 2.514241 7.469129 5.731222 3.527346 1.338136 6.752064 0.000000 3.336362 2.145672 1.099715 2.137504 2.758825 4.202247 2.792838 2.777130 5.181775 4.614532 3.790706 5.471795 0.000000 2.739836 2.200035 1.095628 2.163259 2.684567 4.134853 2.763852 3.508171 5.039635 5.016555 2.549216 5.834815 1.730834 0.000000 2.619206 2.832787 2.170094 1.095648 2.158445 2.767055 4.238895 3.404121 4.159733 3.386507 3.028312 3.745204 3.055031 2.578871 0.000000 3.363218 2.865597 2.160113 1.094654 2.162028 2.824085 4.285712 2.775859 4.243648 2.749524 4.200548 3.222380 2.445456 3.060800 1.765632 0.000000 4.928618 4.227162 2.761542 2.162444 1.098075 2.176844 5.206205 4.688485 2.773770 2.777780 5.178649 4.002626 2.537508 2.982122 3.063213 2.493538 0.000000 4.429222 4.166189 2.721340 2.156331 1.097758 2.160986 5.113216 5.061385 2.696255 3.460895 4.249186 4.491725 3.074544 2.417632 2.514175 3.060624 1.760839 0.000000 5.121440 5.254837 4.176246 2.778526 2.153645 1.098113 6.594356 5.693205 2.136996 2.144877 5.254418 2.627911 4.709390 4.324148 2.526772 3.152774 3.067810 2.486110 0.000000 2.836276 2.201090 2.705441 4.178195 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-0.86723 -0.05285 0.09721 0.30189 -0.39458 -0.08164 0.29710 -0.05112 0.11257 0.03538 0.85947 0.34301 -0.33179 0.58647 0.45155 0.57807 0.32605 0.03730 -0.56498 0.28248 0.10512 -0.18204 -0.21987 -0.09144 -0.21439 -0.09250 -1.56488 -0.92966 1.69785 -1.24475 -0.35071 0.16057 -0.17504 0.50181 0.63568 1.79048 -1.96774 -0.55508 0.03901 -0.06355 0.00743 0.03370 -0.04451 -0.02017 -0.01056 -0.01473 -0.02504 -0.04615 0.07682 -0.01680 0.00461 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85942 0.93977 0.90957 1.35645 1.04527 1.04734 0.47589 0.23179 0.25625 1.17446 0.81392 0.74794 0.43365 0.89575 0.90430 0.71694 -0.01695 -0.03896 -0.06243 1.17426 0.81413 0.72265 0.63922 0.86837 0.90647 0.90510 0.04746 0.18852 0.23719 1.17423 0.81417 0.72227 0.61872 0.85812 0.90957 0.91474 0.02973 0.17139 0.17528 1.17429 0.81416 0.72447 0.62997 0.86572 0.89830 0.90145 0.05276 0.17464 0.17139 1.17429 0.81409 0.72805 0.56834 0.86487 0.86473 0.91019 0.03643 0.03922 0.13058 1.17420 0.81424 0.72537 0.70015 0.89075 0.92128 0.92108 0.17305 0.22148 0.25904 1.17420 0.81423 0.72622 0.70402 0.93672 0.86959 0.92692 0.24979 0.14220 0.23893 1.17423 0.81427 0.72678 0.69000 0.90108 0.89897 0.91900 0.19751 0.19245 0.22744 1.17448 0.81406 0.76358 0.42949 0.74799 0.90032 0.93389 0.21893 -0.00186 0.07538 1.17424 0.81431 0.74450 0.66660 0.96266 0.76077 0.95630 0.18895 0.07258 0.23230 1.17442 0.81425 0.75522 0.57614 0.77317 0.92509 0.93321 0.28510 0.19893 0.18207 0.51747 0.27657 0.52092 0.26488 0.51703 0.26806 0.51947 0.24500 0.51853 0.28728 0.51909 0.28664 0.52056 0.26745 0.51699 0.26493 0.51422 0.26029 0.51141 0.24791 0.51350 0.24144 0.51291 0.25934 0.51400 0.28094 0.51497 0.27467 0.51456 0.25484 0.51565 0.26858 0.52155 0.24683 0.51876 0.24758 0.52139 0.27070 0.52088 0.26152 0.51863 0.26545 0.51846 0.25366 0.1259 1.4039 -1.1993 1.8507 -79.5957 -75.1911 -76.4673 3.0592 -1.8280 3.4262 -2.5110 1.8936 0.6174 3.0592 -1.8280 3.4262 22.9817 -7.8751 5.7455 1.0627 5.2991 -5.7885 -7.2311 -0.7095 4.3253 5.0233 -3564.5837 -695.8044 -390.7969 20.6062 23.4047 27.1630 -1.7203 12.5522 6.7040 -674.5771 -639.8721 -187.5063 25.5102 7.1309 15.0519 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 0 148.1171 AuxInfo=1/0/N:12,9,7,8,11,10,4,5,3,6,2,1/E:(3,4)/CRV:1.3,6.3/rA:34OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497632 0.000000 2.514551 1.555700 0.000000 3.053598 2.615530 1.543954 0.000000 4.409872 3.973116 2.565715 1.544306 0.000000 5.450293 5.213319 3.970007 2.600549 1.557910 0.000000 2.500873 1.547236 2.547475 3.958778 5.105740 6.499315 0.000000 2.368455 1.540611 2.570351 3.097838 4.580012 5.552090 2.533884 0.000000 6.732750 6.495485 5.118180 3.948891 2.555462 1.552341 7.648641 6.991467 0.000000 6.055465 5.629821 4.517496 3.149578 2.538414 1.518772 6.951287 5.572950 2.515720 0.000000 1.460495 2.517410 3.062152 3.661151 4.671370 5.768692 3.030713 3.750154 6.820888 6.677243 0.000000 6.373401 6.093243 5.254962 3.821141 3.632540 2.562878 7.518975 5.751507 3.592528 1.356560 7.152182 0.000000 3.454501 2.170790 1.109391 2.183038 2.874581 4.287706 2.737764 2.842243 5.342118 4.602231 4.062983 5.425399 0.000000 2.799898 2.183201 1.110333 2.178420 2.714243 4.215031 2.749631 3.516796 5.115381 5.056670 2.779088 5.932615 1.770091 0.000000 2.626484 2.777037 2.174409 1.108357 2.184546 2.870851 4.222593 3.288749 4.225142 3.591431 3.140796 4.023486 3.088522 2.597958 0.000000 3.518625 2.936026 2.186069 1.106631 2.174453 2.794587 4.327239 2.837821 4.273929 2.768839 4.434998 3.192327 2.484612 3.092360 1.773026 0.000000 5.024624 4.278710 2.768077 2.186129 1.111508 2.185661 5.205661 4.832494 2.840883 2.738176 5.343178 3.977484 2.631821 2.938750 3.102218 2.566147 0.000000 4.472293 4.220292 2.825470 2.180297 1.110334 2.182361 5.198903 5.129036 2.685407 3.479772 4.374817 4.569883 3.285968 2.521366 2.511063 3.089992 1.776729 0.000000 5.195934 5.261516 4.234530 2.767392 2.176371 1.109747 6.649515 5.584724 2.176332 2.145129 5.468261 2.666480 4.786724 4.466361 2.588956 3.009172 3.089147 2.564090 0.000000 2.879646 2.214275 2.753454 4.228224 5.141215 6.617001 1.105432 3.510891 7.602201 7.269203 2.857038 7.976109 2.999719 2.493079 4.468524 4.824439 5.233023 5.007107 6.785468 0.000000 3.450813 2.189443 2.861283 4.295036 5.342333 6.751721 1.105364 2.749084 7.873815 7.035611 4.089332 7.640972 2.601090 3.199449 4.790236 4.498702 5.220977 5.559160 7.055788 1.783368 0.000000 2.673766 2.188169 3.506257 4.785836 6.048125 7.370860 1.104729 2.804251 8.583843 7.791422 3.232500 8.232322 3.781047 3.729232 4.878870 5.078137 6.231777 6.140446 7.412322 1.794977 1.790789 0.000000 2.544326 2.185720 2.867159 2.808393 4.312138 5.013735 3.492886 1.102233 6.527937 4.943553 3.957648 4.930464 3.299259 3.857298 2.809177 2.346622 4.725014 4.960122 4.914610 4.365003 3.798634 3.764603 0.000000 2.638026 2.179670 3.522513 4.133257 5.640194 6.593107 2.712714 1.103936 8.046583 6.609777 4.009109 6.682575 3.810535 4.343605 4.168781 3.896570 5.922803 6.125249 6.541093 3.764198 2.982514 2.528234 1.783447 0.000000 3.361747 2.192006 2.795392 3.372939 4.685272 5.670395 2.855045 1.105091 7.062726 5.490213 4.649117 5.726433 2.621954 3.812843 3.867383 2.923593 4.691723 5.356662 5.896203 3.841112 2.623686 3.274754 1.795414 1.796235 0.000000 7.211494 6.759585 5.284535 4.306402 2.819954 2.203820 7.783224 7.254346 1.107160 2.791698 7.332982 4.021996 5.286148 5.273973 4.818682 4.575321 2.655710 3.010378 3.104647 7.714571 7.867314 8.785608 6.904865 8.343502 7.170107 0.000000 7.535317 7.381968 6.075479 4.785748 3.525643 2.206462 8.613584 7.755740 1.104639 2.764555 7.665404 3.532925 6.321277 6.140242 4.948496 4.970400 3.845539 3.720682 2.531297 8.618515 8.851481 9.513023 7.178958 8.792706 7.838493 1.787366 0.000000 6.678934 6.580071 5.211692 4.189695 2.796290 2.203038 7.652440 7.287335 1.106254 3.483020 6.529252 4.520557 5.557731 4.983660 4.322766 4.756792 3.215485 2.464463 2.524282 7.462354 7.979281 8.576293 6.888571 8.307662 7.467729 1.787991 1.792517 0.000000 6.584145 5.925176 4.719780 3.590861 2.859404 2.222508 7.102785 5.850078 2.843977 1.103773 7.231059 2.124338 4.543520 5.263785 4.279990 3.165099 2.604126 3.822101 3.109356 7.413969 7.022986 8.008575 5.368293 6.915807 5.565504 2.671039 3.173118 3.866959 0.000000 2.048416 3.411369 4.025088 4.354694 5.350864 6.246711 3.991574 4.407375 7.292412 7.180223 1.102494 7.517680 5.070926 3.796914 3.604055 5.070622 6.148915 5.031723 5.762229 3.879035 5.073356 3.990107 4.438325 4.525881 5.409117 7.928195 8.039340 6.954007 7.854108 0.000000 2.147561 2.848925 2.784957 3.216300 3.916375 5.026333 3.485464 4.192719 5.925130 6.100423 1.110164 6.721065 3.806967 2.231066 2.743693 4.173313 4.620294 3.439030 4.774087 3.133691 4.424197 3.969012 4.311088 4.689974 4.964612 6.431683 6.799700 5.541649 6.643408 1.798492 0.000000 2.145859 2.837309 3.507279 4.439350 5.394767 6.631757 2.738837 4.161474 7.614472 7.539625 1.109392 8.092903 4.337264 3.077127 4.101152 5.213323 5.917858 5.034936 6.435962 2.306384 3.810221 2.805716 4.613433 4.276972 4.968465 8.027141 8.522494 7.281032 7.993252 1.798133 1.804551 0.000000 7.098592 6.703453 5.946314 4.622686 4.519980 3.557699 8.084211 6.156135 4.473878 2.146765 8.001237 1.096177 5.975138 6.719502 4.918831 3.823187 4.686041 5.521956 3.759504 8.631446 8.094335 8.770602 5.344200 7.040460 5.988633 4.733670 4.339051 5.473979 2.470255 8.392177 7.642010 8.911249 0.000000 6.176338 6.154991 5.471943 3.969955 3.955264 2.837246 7.657812 5.825947 3.915285 2.144635 6.913307 1.097517 5.842662 6.112088 3.862788 3.445321 4.550384 4.761091 2.482392 8.113550 7.921798 8.280565 4.889924 6.673090 5.995154 4.584384 3.767318 4.679253 3.113306 7.122966 6.529121 7.927876 1.867797 0.000000 1.4970920 0.3711320 0.3424104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 163 163 163 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 6324 LenP2D= 20953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.487407466526 -506.606009954059 -0.118602487533 -506.831859705471 -0.225849751412 -506.832708461890 -0.000848756419 -506.838441382845 -0.005732920956 -506.838658110498 -0.000216727652 -506.838673872915 -0.000015762418 -506.838675760160 -0.000001887245 -506.838663723482 0.000012036679 -506.838663926896 -0.000000203415 -506.838663923108 0.000000003788 -506.838663934251 -0.000000011143 -506.838663934659 -0.000000000408 -506.838663934742 -0.000000000083 -506.838663934741 0.000000000001 -506.838663935 15 5.048374967815e+02 -2.675899547567e+03 9.153849962693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95285441e-02 5.52344919e-01 -4.71833261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002601749 -0.015461447 0.024505715 -0.004051129 -0.001156880 -0.016316953 -0.003904879 -0.007898713 -0.018873770 0.001146674 0.005234096 -0.002973539 0.003122084 -0.005474742 0.004170241 -0.001810107 0.001283497 -0.008598601 0.002519109 0.001465510 -0.018184808 0.001192204 -0.004047742 0.004626588 -0.004983549 0.004203830 0.001377726 0.006000857 0.010427151 0.001690318 0.004310745 0.013480016 0.037681748 -0.003233446 -0.011379655 0.005061510 -0.000290282 -0.001275251 -0.007922340 0.003429227 0.006394929 0.002820820 0.001732901 -0.001270622 0.007715070 -0.002128020 -0.006686175 0.000565021 -0.002268110 -0.000340689 -0.007735009 0.000720852 0.008030715 0.000928835 0.001476768 -0.002738252 0.007056185 -0.000600515 0.006128860 -0.000390988 0.001233633 -0.003332459 -0.005638566 0.002705378 -0.003970911 0.003930363 -0.005701331 0.000157950 0.002473237 0.006366220 -0.000648002 0.000609600 -0.001656147 -0.000064361 -0.005896114 -0.000944027 -0.000612702 -0.006737412 -0.005590958 -0.001238972 0.002066294 0.001756229 0.007315893 0.000671289 -0.000708414 0.001020529 -0.010447894 0.001039378 -0.001728588 0.007193252 -0.006600578 0.007252477 -0.006628084 0.004851004 0.005130250 -0.008140638 -0.002853350 -0.008328132 0.000994543 0.001119829 0.000128589 0.008346363 0.037681748 0.007326124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -506.853372111985 -506.853401563613 -0.000029451627 -506.853469146384 -0.000067582771 -506.853467909361 0.000001237023 -506.853469663638 -0.000001754277 -506.853469659976 0.000000003663 -506.853469685602 -0.000000025627 -506.853469687254 -0.000000001652 -506.853469687273 -0.000000000019 -506.853469687261 0.000000000013 -506.853469687 10 5.040494921056e+02 -2.648330827522e+03 9.021474688265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.745078 -9.949142 -9.925280 -9.900976 -9.898438 -9.887257 -9.886296 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0.636712 0.717706 0.752649 0.827501 0.841885 0.858504 0.882753 0.910231 0.914774 0.949687 0.956841 0.962238 1.004609 1.016350 1.024480 1.040784 1.048019 1.057656 1.062343 1.075577 1.091291 1.103644 1.118147 1.126418 1.152900 1.160316 1.175943 1.192318 1.201836 1.221998 1.232858 1.262843 1.279086 1.295313 1.333379 1.360544 1.399188 1.517785 1.731478 22.420170 22.482680 22.538184 22.575441 22.616526 22.641020 22.657740 22.662636 22.691182 22.696185 22.711073 41.561974 29.118241 15.962156 15.958888 15.958794 15.956627 15.957915 15.957060 15.956909 15.957036 15.955805 15.957345 15.955562 2.446682 1.367126 1.477177 1.449023 1.455027 1.389116 1.406065 1.511898 1.441322 1.321921 1.146651 1.512854 1.088545 1.035808 1.083513 1.160633 1.085465 1.030391 1.049380 1.064426 1.081504 1.126578 1.137016 1.067593 1.116007 1.213947 1.228672 1.177452 1.289244 1.256594 1.213551 1.179479 1.346913 2.032506 1.165267 2.217061 1.327417 1.662578 1.306154 0.992814 1.043710 1.158143 1.220458 1.024790 1.147144 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PT1806.100S 2017-07-29T07:51:59.000+02:00 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.254064 0.431384 -0.503381 -0.388220 -0.407161 -0.130790 -0.800627 -0.782822 -0.741749 -0.056257 -0.573207 -0.617608 0.205961 0.214198 0.214903 0.235535 0.194184 0.194265 0.211990 0.218079 0.225493 0.240682 0.245066 0.227754 0.205064 0.210359 0.230601 0.215769 0.231614 0.233663 0.207908 0.217606 0.215927 0.227881 0.00000 -9.88726 -9.88630 -9.88588 -9.88069 -9.88020 -9.87848 -9.87227 -0.91098 -0.73884 -0.71951 -0.67805 -0.65184 -0.62086 -0.60384 -0.59724 -0.54698 -0.52059 -0.48858 -0.47878 -0.42705 -0.41145 -0.40602 -0.39492 -0.39151 -0.38349 -0.36846 -0.36247 -0.35874 -0.34405 -0.33312 -0.33001 -0.32396 -0.32086 -0.30718 -0.30517 -0.29313 -0.28138 -0.27786 -0.27145 -0.26686 -0.23955 -0.21846 -0.19149 -0.01806 0.06158 0.08283 0.08733 0.10056 0.10969 0.11226 0.11744 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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 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 -18.74508 -9.94914 -9.92528 -9.90098 -9.89844 -9.88726 -9.88630 -9.88588 -9.88069 -9.88020 -9.87848 -9.87227 -0.91098 -0.73884 -0.71951 -0.67805 -0.65184 -0.62086 -0.60384 -0.59724 -0.54698 -0.52059 -0.48858 -0.47878 -0.42705 -0.41145 -0.40602 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-0.45841 -0.21728 0.14700 0.57295 -0.01526 -0.55107 -0.01511 -0.09404 -0.14056 -0.00934 0.06087 0.67719 -1.77129 -1.14711 -1.19625 0.93609 -0.55070 0.85847 -0.12575 0.36122 0.98128 1.32953 -1.81313 -0.42842 0.03467 -0.06099 0.00583 0.02419 -0.04233 -0.01085 -0.01057 -0.00580 -0.02348 -0.05201 0.08414 0.00422 0.00393 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85936 0.94413 0.92469 1.34364 1.02454 1.03411 0.48927 0.24458 0.29912 1.17457 0.81393 0.74709 0.46553 0.88414 0.88306 0.70429 0.00251 -0.02781 -0.03870 1.17430 0.81417 0.72261 0.64257 0.86230 0.90154 0.89378 0.04688 0.19259 0.20897 1.17426 0.81419 0.72059 0.63179 0.85468 0.90500 0.90586 0.03583 0.17052 0.16678 1.17433 0.81418 0.72321 0.64541 0.85738 0.89141 0.89602 0.05752 0.17783 0.17232 1.17434 0.81410 0.72651 0.58400 0.85652 0.85712 0.90422 0.03598 0.03681 0.13476 1.17425 0.81427 0.72482 0.70368 0.88881 0.91647 0.90653 0.18149 0.22434 0.21979 1.17424 0.81425 0.72602 0.70597 0.93299 0.85898 0.92284 0.24369 0.13537 0.23369 1.17428 0.81430 0.72540 0.70282 0.89489 0.88731 0.91505 0.20115 0.18715 0.22680 1.17452 0.81409 0.76333 0.43905 0.74477 0.89774 0.91743 0.21730 -0.00907 0.07640 1.17435 0.81436 0.74554 0.67410 0.94667 0.74310 0.94428 0.19530 0.07614 0.21782 1.17445 0.81429 0.75352 0.59392 0.77119 0.91685 0.92255 0.28975 0.17882 0.19613 0.51258 0.28303 0.51462 0.29026 0.51130 0.27554 0.51428 0.25575 0.51322 0.29955 0.51388 0.29320 0.51549 0.28116 0.51215 0.27650 0.50948 0.27370 0.50863 0.25920 0.51068 0.24365 0.50993 0.26710 0.51013 0.29341 0.51046 0.28314 0.51074 0.26086 0.51102 0.27502 0.51511 0.26785 0.51393 0.25576 0.51425 0.28537 0.51430 0.27821 0.51323 0.27400 0.51265 0.26773 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295843 0.391398 -0.459711 -0.379503 -0.409614 -0.124360 -0.754440 -0.748049 -0.729156 -0.035563 -0.531658 -0.611458 0.204393 0.195119 0.213161 0.229974 0.187229 0.192921 0.203352 0.211353 0.216822 0.232178 0.245668 0.222972 0.196464 0.206397 0.228393 0.213962 0.217032 0.230311 0.200385 0.207488 0.212771 0.219611 0.00000 3.06697556e-02 5.43856942e-01 -4.64044848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0780 1.3823 -1.1795 1.8188 -80.0518 -74.9798 -76.2861 2.9705 -2.0013 2.9711 -2.9459 2.1261 0.8198 2.9705 -2.0013 2.9711 20.4124 -7.8680 7.2380 2.2202 5.6530 -5.9048 -6.7593 -1.2747 5.9970 6.1509 -3692.3956 -750.0592 -393.3741 -3.5450 -3.7155 11.4663 -18.2339 -4.9323 -10.3676 -695.3459 -657.4236 -192.5984 18.0055 2.2104 9.5880 0 -506.8534697 3.976E-9 1.494E-5 -2.1902029,1.5807148,0.6094881,2.2085303,-1.4879325,2.2089366 C01 [X(C11H22O1)] 0.0306698 0.5438569 -0.4640448 @ -0.000044381 -0.000049971 -0.000007326 0.000021468 0.000012248 -0.000026083 0.000002007 -0.000006350 0.000013845 -0.000008557 0.000004646 -0.000010315 0.000012874 -0.000008405 0.000005234 -0.000007466 0.000019376 0.000008696 -0.000004467 0.000000973 0.000015305 0.000013946 -0.000016820 -0.000009418 0.000006808 -0.000014430 0.000006231 0.000000907 -0.000011946 -0.000007257 0.000032947 0.000107578 -0.000000339 0.000006629 -0.000000645 0.000005910 -0.000002760 0.000004757 -0.000002590 -0.000005572 0.000003832 -0.000004105 -0.000000121 0.000003209 0.000000785 0.000001783 -0.000005218 0.000002284 -0.000001439 0.000000804 0.000002991 -0.000001225 0.000000803 -0.000002735 0.000000317 -0.000003636 -0.000000544 0.000004577 -0.000000406 -0.000011112 -0.000006569 0.000004433 -0.000003529 -0.000001493 0.000005931 -0.000008117 0.000001812 0.000004451 0.000005495 -0.000000584 -0.000002265 -0.000007069 -0.000002527 -0.000000293 0.000002682 -0.000005500 -0.000001482 0.000002806 -0.000001149 -0.000002734 0.000001916 -0.000004633 -0.000002697 0.000000020 -0.000000496 -0.000000068 0.000007081 0.000003343 -0.000001717 -0.000001093 -0.000001581 -0.000016580 0.000007665 -0.000013556 -0.000016353 0.000006209 0.000003131 -0.000005170 0.000004991 0.000001529 -0.000005855 0.000001484 148.1171 AuxInfo=1/0/N:12,9,7,8,11,10,4,5,3,6,2,1/E:(3,4)/CRV:1.3,6.3/rA:34OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000103825 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,9,7,8,11,10,4,5,3,6,2,1/E:(3,4)/CRV:1.3,6.3/rA:34OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16672.inp" -scrdir="/scratch/" chk=000103825-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103825 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000256 0.000060 0.097958 0.029723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.701691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.2803786742 164 376 164 48 48 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 0 148.1171 AuxInfo=1/0/N:12,9,7,8,11,10,4,5,3,6,2,1/E:(3,4)/CRV:1.3,6.3/rA:34OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497632 0.000000 2.514551 1.555700 0.000000 3.053598 2.615530 1.543955 0.000000 4.409873 3.973117 2.565715 1.544306 0.000000 5.450293 5.213319 3.970006 2.600549 1.557910 0.000000 2.500872 1.547235 2.547474 3.958778 5.105740 6.499314 0.000000 2.368455 1.540611 2.570351 3.097839 4.580013 5.552090 2.533884 0.000000 6.732751 6.495486 5.118180 3.948891 2.555462 1.552342 7.648642 6.991468 0.000000 6.055465 5.629821 4.517496 3.149578 2.538414 1.518772 6.951287 5.572949 2.515721 0.000000 1.460496 2.517410 3.062151 3.661151 4.671370 5.768691 3.030713 3.750154 6.820888 6.677242 0.000000 6.373402 6.093244 5.254962 3.821142 3.632540 2.562878 7.518975 5.751507 3.592528 1.356560 7.152182 0.000000 3.454501 2.170790 1.109391 2.183038 2.874580 4.287705 2.737765 2.842243 5.342118 4.602231 4.062983 5.425399 0.000000 2.799898 2.183202 1.110333 2.178420 2.714242 4.215031 2.749631 3.516796 5.115381 5.056669 2.779087 5.932615 1.770091 0.000000 2.626485 2.777038 2.174409 1.108358 2.184547 2.870851 4.222593 3.288749 4.225142 3.591431 3.140796 4.023487 3.088521 2.597958 0.000000 3.518626 2.936026 2.186069 1.106632 2.174453 2.794587 4.327239 2.837822 4.273930 2.768838 4.434998 3.192327 2.484612 3.092360 1.773027 0.000000 5.024624 4.278710 2.768077 2.186129 1.111508 2.185661 5.205661 4.832494 2.840884 2.738176 5.343178 3.977484 2.631820 2.938750 3.102218 2.566147 0.000000 4.472293 4.220292 2.825470 2.180297 1.110335 2.182361 5.198903 5.129036 2.685407 3.479772 4.374816 4.569884 3.285968 2.521365 2.511063 3.089993 1.776730 0.000000 5.195935 5.261516 4.234531 2.767392 2.176372 1.109748 6.649516 5.584725 2.176333 2.145129 5.468261 2.666481 4.786724 4.466361 2.588957 3.009173 3.089147 2.564091 0.000000 2.879646 2.214276 2.753454 4.228224 5.141215 6.617000 1.105432 3.510891 7.602202 7.269203 2.857038 7.976110 2.999719 2.493079 4.468524 4.824439 5.233023 5.007106 6.785468 0.000000 3.450812 2.189442 2.861283 4.295036 5.342332 6.751720 1.105363 2.749084 7.873815 7.035610 4.089331 7.640971 2.601090 3.199449 4.790236 4.498702 5.220977 5.559159 7.055788 1.783368 0.000000 2.673765 2.188169 3.506256 4.785837 6.048125 7.370860 1.104729 2.804251 8.583843 7.791422 3.232500 8.232322 3.781047 3.729233 4.878870 5.078137 6.231777 6.140446 7.412323 1.794977 1.790788 0.000000 2.544326 2.185720 2.867159 2.808394 4.312139 5.013735 3.492887 1.102233 6.527938 4.943553 3.957648 4.930465 3.299259 3.857299 2.809178 2.346622 4.725014 4.960123 4.914611 4.365004 3.798634 3.764604 0.000000 2.638025 2.179669 3.522512 4.133258 5.640194 6.593107 2.712714 1.103936 8.046583 6.609776 4.009109 6.682575 3.810536 4.343605 4.168781 3.896570 5.922803 6.125249 6.541093 3.764197 2.982514 2.528234 1.783447 0.000000 3.361747 2.192006 2.795392 3.372940 4.685273 5.670395 2.855045 1.105092 7.062726 5.490212 4.649117 5.726433 2.621954 3.812844 3.867383 2.923593 4.691722 5.356662 5.896204 3.841112 2.623686 3.274754 1.795414 1.796236 0.000000 7.211494 6.759585 5.284535 4.306401 2.819953 2.203819 7.783224 7.254345 1.107159 2.791698 7.332981 4.021996 5.286147 5.273972 4.818681 4.575321 2.655710 3.010377 3.104647 7.714571 7.867313 8.785608 6.904865 8.343501 7.170107 0.000000 7.535317 7.381969 6.075479 4.785748 3.525643 2.206462 8.613584 7.755740 1.104639 2.764556 7.665404 3.532925 6.321277 6.140242 4.948496 4.970400 3.845539 3.720683 2.531297 8.618514 8.851481 9.513023 7.178958 8.792706 7.838493 1.787366 0.000000 6.678935 6.580071 5.211693 4.189694 2.796290 2.203038 7.652440 7.287335 1.106253 3.483020 6.529252 4.520557 5.557731 4.983660 4.322766 4.756793 3.215485 2.464463 2.524282 7.462355 7.979281 8.576293 6.888571 8.307662 7.467729 1.787991 1.792516 0.000000 6.584146 5.925177 4.719781 3.590862 2.859404 2.222509 7.102785 5.850078 2.843978 1.103774 7.231059 2.124338 4.543520 5.263785 4.279991 3.165099 2.604127 3.822102 3.109356 7.413969 7.022986 8.008576 5.368294 6.915808 5.565505 2.671039 3.173118 3.866960 0.000000 2.048417 3.411370 4.025088 4.354695 5.350865 6.246711 3.991574 4.407376 7.292413 7.180223 1.102495 7.517681 5.070926 3.796914 3.604055 5.070623 6.148915 5.031724 5.762229 3.879035 5.073356 3.990108 4.438325 4.525881 5.409118 7.928195 8.039340 6.954007 7.854109 0.000000 2.147561 2.848925 2.784956 3.216299 3.916376 5.026332 3.485465 4.192719 5.925130 6.100423 1.110164 6.721065 3.806966 2.231066 2.743693 4.173313 4.620295 3.439030 4.774087 3.133692 4.424196 3.969012 4.311088 4.689973 4.964612 6.431682 6.799700 5.541649 6.643409 1.798492 0.000000 2.145859 2.837310 3.507279 4.439351 5.394768 6.631757 2.738838 4.161475 7.614472 7.539625 1.109392 8.092904 4.337265 3.077128 4.101152 5.213324 5.917859 5.034936 6.435963 2.306385 3.810221 2.805717 4.613434 4.276972 4.968466 8.027141 8.522494 7.281032 7.993253 1.798133 1.804551 0.000000 7.098593 6.703453 5.946314 4.622686 4.519980 3.557699 8.084211 6.156135 4.473879 2.146764 8.001238 1.096177 5.975138 6.719503 4.918831 3.823187 4.686041 5.521957 3.759505 8.631446 8.094335 8.770603 5.344201 7.040461 5.988634 4.733670 4.339051 5.473979 2.470255 8.392177 7.642010 8.911250 0.000000 6.176339 6.154991 5.471943 3.969955 3.955264 2.837247 7.657813 5.825947 3.915285 2.144635 6.913308 1.097517 5.842662 6.112089 3.862789 3.445321 4.550384 4.761092 2.482392 8.113551 7.921798 8.280565 4.889925 6.673090 5.995154 4.584383 3.767318 4.679253 3.113306 7.122966 6.529121 7.927876 1.867796 0.000000 C11H22O 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 0 148.1171 AuxInfo=1/0/N:12,9,7,8,11,10,4,5,3,6,2,1/E:(3,4)/CRV:1.3,6.3/rA:34OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4970918 0.3711320 0.3424104 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 6324 LenP2D= 20953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.522078688957 -506.632019754365 -0.109941065409 -506.845041799497 -0.213022045132 -506.845825934303 -0.000784134805 -506.853241266653 -0.007415332350 -506.853402389652 -0.000161122998 -506.853419260290 -0.000016870639 -506.853421535742 -0.000002275452 -506.853475382870 -0.000053847127 -506.853475508619 -0.000000125749 -506.853475503989 0.000000004630 -506.853475521601 -0.000000017612 -506.853475522382 -0.000000000781 -506.853475522431 -0.000000000049 -506.853475522425 0.000000000006 -506.853475522 15 5.040494781105e+02 -2.648330789909e+03 9.021474576016e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 939524096 MDV= 847885328 LenX= 847885328 LenY= 847857991 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= 13530 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792985. 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= 13530 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= 5.57D-15 1.00D-09 XBig12= 1.28D+02 5.82D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.57D-15 1.00D-09 XBig12= 1.42D+01 1.20D+00. 102 vectors produced by pass 2 Test12= 5.57D-15 1.00D-09 XBig12= 3.88D-02 2.25D-02. 102 vectors produced by pass 3 Test12= 5.57D-15 1.00D-09 XBig12= 6.45D-06 3.23D-04. 38 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 2.48D-10 1.38D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.00D-09 XBig12= 5.73D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 449 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.098 3.939 125.543 2.750 4.578 111.609 168.339 10.248 204.394 2.029 15.849 198.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.500S 2017-07-29T07:58:48.000+02:00 -18.74508 -9.94915 -9.92528 -9.90097 -9.89844 -9.88725 -9.88629 -9.88589 -9.88069 -9.88021 -9.87847 -9.87227 -0.91098 -0.73884 -0.71950 -0.67805 -0.65184 -0.62086 -0.60383 -0.59724 -0.54699 -0.52059 -0.48858 -0.47878 -0.42705 -0.41145 -0.40602 -0.39492 -0.39152 -0.38349 -0.36845 -0.36247 -0.35874 -0.34405 -0.33312 -0.33001 -0.32395 -0.32086 -0.30718 -0.30517 -0.29313 -0.28138 -0.27786 -0.27145 -0.26685 -0.23956 -0.21847 -0.19149 -0.01807 0.06157 0.08283 0.08733 0.10056 0.10970 0.11226 0.11745 0.12312 0.12886 0.13363 0.13535 0.14204 0.15244 0.15313 0.15778 0.16864 0.17022 0.17216 0.18030 0.18588 0.19083 0.19461 0.19970 0.20014 0.20916 0.21512 0.22425 0.22581 0.23358 0.23770 0.24790 0.25442 0.26576 0.27532 0.27780 0.28577 0.30159 0.31503 0.32171 0.32941 0.33261 0.33577 0.34809 0.35520 0.36298 0.37612 0.38172 0.39583 0.40502 0.41314 0.42273 0.43378 0.44090 0.46375 0.47083 0.48836 0.50687 0.51221 0.53184 0.54060 0.54792 0.56985 0.58999 0.59708 0.63671 0.71771 0.75262 0.82751 0.84189 0.85850 0.88275 0.91024 0.91477 0.94968 0.95683 0.96224 1.00461 1.01635 1.02448 1.04080 1.04802 1.05765 1.06234 1.07558 1.09129 1.10365 1.11814 1.12642 1.15290 1.16032 1.17595 1.19232 1.20183 1.22200 1.23286 1.26284 1.27908 1.29530 1.33339 1.36055 1.39919 1.51780 1.73148 22.42017 22.48268 22.53819 22.57544 22.61653 22.64102 22.65773 22.66263 22.69118 22.69619 22.71107 41.56197 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295797 0.391039 -0.459495 -0.379620 -0.409295 -0.124285 -0.754531 -0.747858 -0.729215 -0.035641 -0.531602 -0.611468 0.204350 0.195101 0.213149 0.229974 0.187158 0.192851 0.203315 0.211407 0.216860 0.232244 0.245632 0.222954 0.196416 0.206402 0.228396 0.213961 0.217061 0.230291 0.200374 0.207497 0.212783 0.219594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.295797 0.391039 -0.060044 0.063502 -0.029286 0.079030 -0.094021 -0.082857 -0.080455 0.181420 0.106560 -0.179091 0.00000 -2.95549481e-02 -4.69992019e-01 -5.38721545e-01 1.30098159e+02 3.93896864e+00 1.25543122e+02 2.75018838e+00 4.57769120e+00 1.11608681e+02 -11.1757 -7.2273 0.0006 0.0006 0.0006 10.0184 22.2008 40.3692 55.4296 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 22.0055 40.2451 55.3901 77.1551 96.7783 116.6873 130.5958 183.2382 200.3967 210.4637 218.7602 233.6372 258.9722 275.5451 311.5977 327.0630 328.2268 347.2497 384.3969 439.6546 484.8632 492.7413 535.9764 679.6631 696.8836 740.7074 786.2239 834.1920 841.9857 916.8952 921.8454 926.7732 941.7246 971.7474 981.3467 1003.6463 1010.4035 1017.3605 1026.4795 1058.6225 1074.7971 1093.3973 1112.1232 1128.4292 1149.2422 1176.0532 1198.4026 1208.3205 1237.0493 1256.0935 1271.3773 1285.6829 1290.2889 1301.0459 1311.5727 1332.5945 1355.8336 1370.3520 1380.8211 1387.9684 1427.7027 1431.5909 1446.5380 1458.1380 1461.4103 1465.4392 1471.1020 1471.6057 1476.2310 1477.5588 1479.8536 1488.3230 1490.0838 1654.5645 2934.8824 2946.2081 2961.3127 2969.7247 2973.2962 2979.4525 2982.8371 2992.6271 2999.5252 3006.7268 3011.1333 3049.0857 3054.9780 3064.1703 3073.3925 3078.3095 3083.2975 3086.8810 3088.4166 3090.9906 3102.9724 3190.4603 3.1260 3.1282 3.1270 2.2577 2.6730 2.0114 1.7011 1.2502 1.4791 1.1628 1.4787 2.3706 1.2204 2.4159 2.0762 2.2573 2.1215 2.8027 2.4144 2.5884 2.7209 2.7207 2.8918 1.7485 3.1608 1.2057 1.9162 2.2218 1.5853 1.6518 1.6998 1.4752 1.3315 1.3606 1.3808 1.1454 1.4768 5.4533 3.1562 1.6912 2.0800 2.2528 1.2721 1.9377 1.5592 2.1745 2.1042 1.8201 1.8493 1.3983 1.4447 1.2810 1.2574 1.3291 1.3255 1.4691 1.5713 1.2392 1.2104 1.2290 1.1992 1.1264 1.0589 1.0655 1.0686 1.0562 1.0625 1.0475 1.0552 1.0599 1.0636 1.0797 1.0574 4.7785 1.0342 1.0596 1.0590 1.0357 1.0832 1.0362 1.0606 1.0362 1.0970 1.1001 1.1011 1.1030 1.0852 1.0974 1.0986 1.0995 1.1002 1.0689 1.0975 1.0992 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