Gaussian 09 GINC-KIMIK2028 CBGUSER 000103399 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 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,7,8,10,6,11,5,9,4,2,3,1/E:(1,2)/CRV:5.3,7.3,9.3,12.1/rA:29OOO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s2s3s5;s8;s10;s11;s11;s5;s6;s6;s7;s7;s7;s8;s8;s10;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2794.inp" -scrdir="/scratch/" chk=000103399.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 000103399 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 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 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 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 4 5 9 23 9 5 6 7 9 14 8 15 16 17 18 19 10 20 21 11 22 12 13 24 25 26 27 28 29 1.4269 1.4336 1.3554 0.981 1.2221 1.4931 1.4993 1.476 1.4677 1.0838 1.5306 1.0978 1.0988 1.0955 1.0954 1.0948 1.504 1.0953 1.0977 1.3466 1.0892 1.5024 1.5058 1.0945 1.0946 1.095 1.0961 1.0922 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 5 5 6 1 1 4 4 9 4 4 4 8 8 15 4 4 4 17 17 18 6 6 6 10 10 20 2 2 3 8 8 11 10 10 12 11 11 11 24 24 25 11 11 11 27 27 28 2 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 23 6 7 6 7 7 9 14 9 14 14 8 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 3 5 5 11 22 22 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 111.943 112.73 114.1697 118.8098 121.8448 116.0648 113.1315 117.042 120.6445 118.4287 116.0432 113.0365 109.4114 109.8798 109.7618 108.8273 105.6589 111.1241 112.7108 110.6414 106.7168 107.8914 107.5269 112.6159 110.4473 109.5252 111.6818 107.5634 104.6405 124.2586 110.6847 125.0565 128.0349 114.5029 117.4543 125.2996 120.3702 114.328 110.4709 110.4009 111.5516 108.7195 107.7963 107.7951 109.8191 114.4502 109.9911 106.0846 108.045 108.2067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 14 14 4 4 4 15 15 15 16 16 16 6 6 20 20 21 21 8 8 22 22 10 10 10 13 13 13 10 10 10 12 12 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 9 9 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 5 9 14 9 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 10 20 21 10 20 21 10 20 21 11 22 11 22 11 22 12 13 12 13 24 25 26 24 25 26 27 28 29 27 28 29 0.0052 179.8846 159.6659 5.3746 0.9324 -153.359 -150.002 87.3557 -28.2217 -84.2962 153.0614 37.484 75.6443 -46.998 -162.5754 -89.8709 29.8635 150.2959 -156.8828 -37.1483 83.2841 43.8367 163.5712 -75.9964 -160.6573 19.2209 -94.9094 84.9687 59.9655 -120.1563 179.9542 54.3305 -60.4043 -57.5988 176.7775 62.0427 57.584 -68.0396 177.2255 -95.0249 83.9188 29.9269 -151.1295 144.2032 -36.8532 179.9958 -0.5723 1.0791 -179.4891 -119.1881 120.5249 0.6926 61.3498 -58.9371 -178.7694 132.8972 13.7288 -108.3201 -47.6118 -166.7801 71.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5587 LenP2D= 18768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.57D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00246 0.00335 0.00412 0.00722 0.00777 0.00947 0.01310 0.01574 0.02101 0.02314 0.02800 0.02839 0.03606 0.03718 0.04198 0.04355 0.04963 0.05506 0.06001 0.06191 0.06882 0.07057 0.07263 0.07319 0.08439 0.09300 0.11908 0.12296 0.12805 0.14185 0.15878 0.15988 0.15997 0.15999 0.16002 0.16005 0.16029 0.16047 0.16074 0.16201 0.16475 0.17595 0.17781 0.21862 0.22064 0.22479 0.23452 0.23895 0.25013 0.25569 0.26716 0.27423 0.29347 0.30792 0.31342 0.31907 0.32187 0.32546 0.33803 0.33865 0.33975 0.34045 0.34155 0.34216 0.34250 0.34266 0.34298 0.34301 0.34315 0.34339 0.34574 0.34806 0.35097 0.35432 0.35697 0.38808 0.50323 0.51509 0.57600 0.93326 RFO step: Lambda=-1.13863715D-08. 1 2 0.00098207 0.00000041 0.00000024 0.00000004 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 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 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 2.86774 2.83654 2.65828 1.88160 2.36071 2.87705 2.88637 2.86868 2.83060 2.07260 2.94135 2.09409 2.08926 2.08809 2.08045 2.08875 2.86386 2.08905 2.09679 2.57899 2.08263 2.87494 2.87051 2.09448 2.09445 2.08587 2.09400 2.08234 2.09425 1.90358 1.98985 1.99862 2.02858 2.11734 2.05279 2.03957 2.00283 2.14192 2.05392 1.98474 1.97270 1.89741 1.90659 1.91126 1.90905 1.86363 1.91080 1.93808 1.93518 1.89759 1.88423 1.89677 1.95025 1.90685 1.89971 1.94283 1.90246 1.85904 2.13509 1.90653 2.24150 2.23761 1.99727 2.04822 2.10614 2.17955 1.99750 1.93686 1.93760 1.95300 1.85948 1.88666 1.88670 1.92816 1.97900 1.92887 1.88372 1.85822 1.88104 -0.01119 3.11911 2.65116 0.01086 -0.05007 -2.69037 -2.66089 1.49635 -0.53121 -1.50802 2.64922 0.62166 1.21003 -0.91592 -2.94347 -1.43395 0.66153 2.77213 -2.61302 -0.51754 1.59306 0.97477 3.07025 -1.10233 2.65204 -0.50173 -2.40277 0.72664 0.25539 -2.89838 -3.12317 1.00226 -1.02123 -1.00503 3.12040 1.09691 1.03171 -1.12604 3.13365 -2.05764 1.06940 0.07967 -3.07648 2.12522 -1.03093 3.13199 -0.01298 0.00532 -3.13965 -2.11148 2.10720 -0.00243 1.03315 -1.03135 -3.14098 2.13953 0.02245 -2.09168 -1.00525 -3.12233 1.04673 0.00001 0.00003 -0.00003 0.00000 0.00002 -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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00009 -0.00015 -0.00010 0.00002 0.00007 -0.00001 0.00008 0.00001 0.00010 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00009 0.00007 -0.00005 0.00005 0.00002 0.00011 0.00012 -0.00002 0.00009 -0.00018 0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00006 0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00012 0.00005 -0.00006 0.00025 -0.00015 0.00016 -0.00036 -0.00041 -0.00038 -0.00050 -0.00055 -0.00051 -0.00040 -0.00045 -0.00042 0.00044 0.00047 0.00046 0.00049 0.00052 0.00051 0.00042 0.00045 0.00044 0.00003 -0.00003 0.00017 0.00010 -0.00007 -0.00013 -0.00033 -0.00029 -0.00031 -0.00031 -0.00026 -0.00028 -0.00029 -0.00024 -0.00027 -0.00017 -0.00023 -0.00022 -0.00028 -0.00017 -0.00024 -0.00013 -0.00007 -0.00006 -0.00001 0.00049 0.00054 0.00049 0.00044 0.00049 0.00044 0.00036 0.00030 0.00034 0.00041 0.00035 0.00039 0.00002 0.00008 -0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00006 -0.00004 0.00003 0.00001 0.00001 -0.00008 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00019 0.00005 0.00007 -0.00007 -0.00054 -0.00054 -0.00052 -0.00051 -0.00051 -0.00049 -0.00039 -0.00039 -0.00037 0.00042 0.00039 0.00042 0.00040 0.00036 0.00039 0.00027 0.00023 0.00027 0.00004 0.00010 0.00001 0.00007 0.00014 0.00020 -0.00017 -0.00016 -0.00017 -0.00020 -0.00019 -0.00020 -0.00020 -0.00018 -0.00020 0.00008 0.00022 0.00009 0.00023 0.00009 0.00023 0.00013 -0.00010 -0.00002 -0.00024 0.00019 0.00018 0.00017 0.00040 0.00039 0.00037 0.00056 0.00058 0.00056 0.00034 0.00037 0.00034 0.00011 -0.00007 -0.00013 0.00000 0.00006 -0.00006 0.00006 0.00001 0.00007 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00016 0.00003 -0.00001 0.00006 0.00003 0.00002 0.00010 0.00000 0.00009 -0.00014 0.00006 -0.00006 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00007 0.00000 0.00003 0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00005 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00002 -0.00005 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00007 0.00006 0.00013 0.00030 -0.00007 0.00009 -0.00090 -0.00095 -0.00090 -0.00100 -0.00105 -0.00100 -0.00079 -0.00084 -0.00079 0.00087 0.00086 0.00089 0.00088 0.00087 0.00090 0.00068 0.00068 0.00070 0.00008 0.00007 0.00017 0.00017 0.00007 0.00006 -0.00050 -0.00044 -0.00048 -0.00051 -0.00045 -0.00048 -0.00049 -0.00043 -0.00046 -0.00009 -0.00001 -0.00013 -0.00005 -0.00009 -0.00001 0.00000 -0.00017 -0.00008 -0.00025 0.00068 0.00073 0.00066 0.00084 0.00088 0.00082 0.00092 0.00087 0.00090 0.00075 0.00071 0.00074 2.86785 2.83647 2.65815 1.88160 2.36076 2.87700 2.88643 2.86868 2.83067 2.07262 2.94134 2.09410 2.08926 2.08808 2.08046 2.08875 2.86388 2.08905 2.09678 2.57900 2.08262 2.87497 2.87049 2.09449 2.09445 2.08587 2.09399 2.08234 2.09426 1.90359 1.98970 1.99866 2.02857 2.11740 2.05282 2.03959 2.00292 2.14191 2.05400 1.98460 1.97276 1.89735 1.90655 1.91130 1.90904 1.86363 1.91077 1.93810 1.93511 1.89759 1.88426 1.89682 1.95018 1.90687 1.89971 1.94280 1.90252 1.85906 2.13511 1.90654 2.24147 2.23757 1.99730 2.04823 2.10608 2.17960 1.99750 1.93681 1.93765 1.95300 1.85944 1.88667 1.88672 1.92818 1.97902 1.92886 1.88373 1.85820 1.88102 -0.01112 3.11918 2.65129 0.01116 -0.05015 -2.69027 -2.66179 1.49540 -0.53210 -1.50902 2.64816 0.62067 1.20924 -0.91676 -2.94426 -1.43308 0.66239 2.77302 -2.61213 -0.51667 1.59397 0.97546 3.07092 -1.10163 2.65212 -0.50166 -2.40260 0.72681 0.25546 -2.89832 -3.12368 1.00182 -1.02171 -1.00554 3.11996 1.09643 1.03122 -1.12647 3.13318 -2.05773 1.06938 0.07954 -3.07653 2.12513 -1.03094 3.13199 -0.01315 0.00524 -3.13990 -2.11080 2.10793 -0.00176 1.03399 -1.03047 -3.14016 2.14045 0.02332 -2.09078 -1.00449 -3.12162 1.04746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003787 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.521852e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 4 5 9 23 9 5 6 7 9 14 8 15 16 17 18 19 10 20 21 11 22 12 13 24 25 26 27 28 29 1.5175 1.501 1.4067 0.9957 1.2492 1.5225 1.5274 1.518 1.4979 1.0968 1.5565 1.1081 1.1056 1.105 1.1009 1.1053 1.5155 1.1055 1.1096 1.3647 1.1021 1.5214 1.519 1.1083 1.1083 1.1038 1.1081 1.1019 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 1 5 5 6 1 1 4 4 9 4 4 4 8 8 15 4 4 4 17 17 18 6 6 6 10 10 20 2 2 3 8 8 11 10 10 12 11 11 11 24 24 25 11 11 11 27 27 28 2 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 23 6 7 6 7 7 9 14 9 14 14 8 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 3 5 5 11 22 22 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 109.0672 114.0102 114.5127 116.2292 121.3145 117.616 116.8585 114.7536 122.7227 117.6807 113.7173 113.0275 108.7136 109.2398 109.5074 109.3803 106.7783 109.4809 111.0439 110.8775 108.724 107.9583 108.6769 111.7412 109.2544 108.8454 111.3158 109.0031 106.5154 122.3317 109.2359 128.4288 128.2058 114.4351 117.3542 120.6727 124.8789 114.4481 110.9737 111.0163 111.8985 106.5404 108.0977 108.1001 110.4756 113.3884 110.5161 107.9294 106.4683 107.7757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 14 14 4 4 4 15 15 15 16 16 16 6 6 20 20 21 21 8 8 22 22 10 10 10 13 13 13 10 10 10 12 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 9 9 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 3 5 9 14 9 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 10 20 21 10 20 21 10 20 21 11 22 11 22 11 22 12 13 12 13 24 25 26 24 25 26 27 28 29 27 28 -0.641 178.7121 151.9004 0.6225 -2.8689 -154.1468 -152.4577 85.7343 -30.4358 -86.4032 151.7889 35.6187 69.3297 -52.4782 -168.6484 -82.1592 37.9027 158.8315 -149.7149 -29.6529 91.2759 55.8502 175.9122 -63.1591 151.9508 -28.747 -137.6688 41.6334 14.6327 -166.0651 -178.9445 57.4255 -58.5122 -57.584 178.786 62.8484 59.1124 -64.5176 179.5448 -117.8939 61.2719 4.5647 -176.2694 121.7659 -59.0682 179.4496 -0.7435 0.3047 -179.8884 -120.9789 120.7337 -0.1389 59.1951 -59.0922 -179.9649 122.586 1.2861 -119.8444 -57.5964 -178.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,13,7,8,10,6,11,5,9,4,2,3,1/E:(1,2)/CRV:5.3,7.3,9.3,12.1/rA:29OOO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s2s3s5;s8;s10;s11;s11;s5;s6;s6;s7;s7;s7;s8;s8;s10;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577553 0.000000 2.777838 2.279444 0.000000 1.426881 3.296566 3.318789 0.000000 1.433563 2.323083 2.389189 1.493057 0.000000 2.436628 4.435923 4.746346 1.499310 2.575788 0.000000 2.437054 3.598670 3.517324 1.476010 2.594866 2.524135 0.000000 3.734561 4.588294 5.549309 2.527162 3.356919 1.530566 3.218799 0.000000 2.421215 1.355449 1.222129 2.572389 1.467680 3.900597 3.020003 4.502196 0.000000 4.911295 6.017952 6.973170 3.863768 4.687776 2.524883 4.567675 1.503983 5.932183 0.000000 5.646163 6.652652 7.698961 4.792165 5.331992 3.453043 5.712657 2.563436 6.618250 1.346646 0.000000 6.996021 8.152839 9.168913 6.190516 6.792258 4.772978 7.054740 3.959858 8.106960 2.531557 1.502377 0.000000 5.520332 6.138322 7.298229 4.866703 4.968835 3.782214 6.010185 3.036792 6.186475 2.476121 1.505766 2.527521 0.000000 2.154654 2.680991 3.150636 2.223648 1.083816 2.757243 3.519763 3.321688 2.173828 4.470887 4.852933 6.295918 4.231957 0.000000 2.917699 5.331385 5.385874 2.132409 3.445886 1.097806 2.696502 2.164264 4.694957 2.758370 3.806897 4.910522 4.456909 3.765519 0.000000 2.506092 4.794382 4.988877 2.139128 2.711971 1.098849 3.434879 2.153051 4.170384 2.744109 3.270497 4.531785 3.346178 2.551041 1.750384 0.000000 2.959757 4.693230 4.427364 2.131717 3.479224 2.696580 1.095504 3.483276 4.048091 4.599649 5.828192 7.035695 6.361021 4.343812 2.405129 3.637781 0.000000 2.569095 3.458169 2.875233 2.151048 2.793736 3.462318 1.095417 4.249073 2.738049 5.632857 6.734888 8.102509 6.915910 3.852580 3.645618 4.235188 1.757961 0.000000 3.323407 3.466130 3.979004 2.125210 3.061923 2.924015 1.094810 3.073189 3.311976 4.451053 5.631973 6.978870 5.958822 3.864258 3.205144 3.930770 1.770780 1.766601 0.000000 3.861689 3.953267 5.259241 2.748652 3.088253 2.171069 3.572882 1.095276 4.102077 2.163047 2.790758 4.270676 2.740021 2.839927 3.075097 2.545503 4.114044 4.471479 3.309870 0.000000 4.164682 4.660194 5.696455 2.781203 3.788110 2.161170 2.936154 1.097709 4.693870 2.112654 3.335103 4.593992 3.970848 3.989321 2.506432 3.061598 3.125806 3.985888 2.496392 1.735615 0.000000 5.459167 6.768344 7.608270 4.366171 5.417858 3.025780 4.808821 2.192532 6.633918 1.089221 2.086233 2.729426 3.456294 5.352073 2.867071 3.403749 4.606848 5.901700 4.677036 3.058817 2.376521 0.000000 4.334784 0.980970 2.412077 4.146681 3.198681 5.365302 4.235584 5.511534 1.947636 6.952504 7.602751 9.100101 7.072862 3.596945 6.214107 5.751833 5.319764 3.895327 4.053328 4.877295 5.490558 7.674375 0.000000 7.158711 8.618447 9.459267 6.546960 7.072321 5.111120 7.538084 4.576611 8.451972 3.232945 2.146003 1.094530 2.803984 6.508511 5.213972 4.655308 7.497459 8.549044 7.600500 4.887980 5.343385 3.470890 9.584964 0.000000 7.783029 8.547902 9.773109 6.924944 7.417546 5.583611 7.772865 4.581033 8.654860 3.239255 2.145192 1.094618 2.784564 6.852355 5.828754 5.374398 7.836070 8.816116 7.582262 4.699906 5.142942 3.492079 9.463856 1.779102 0.000000 7.322459 8.640290 9.582341 6.436854 7.243267 4.983211 7.123037 4.187823 8.555576 2.684000 2.159772 1.094950 3.476895 6.887492 4.900397 4.904134 6.951169 8.201473 7.029081 4.711447 4.628359 2.423268 9.579392 1.769037 1.769094 0.000000 5.888036 6.826800 7.789546 5.460017 5.474732 4.349719 6.715236 3.900432 6.748070 3.254025 2.141923 2.695479 1.096063 4.653070 4.949667 3.672532 7.023904 7.582711 6.797152 3.688573 4.904582 4.137775 7.764993 2.527179 2.990220 3.726347 0.000000 4.619274 5.117687 6.247685 4.040145 3.952727 3.185164 5.266296 2.634465 5.138459 2.656435 2.195799 3.485989 1.092169 3.164251 4.049010 2.730191 5.748017 6.088258 5.265300 2.115865 3.629080 3.736017 6.056922 3.744554 3.836456 4.329967 1.748573 0.000000 6.339747 6.412587 7.840647 5.602455 5.604647 4.634074 6.659460 3.650033 6.675289 3.117454 2.143230 2.875515 1.094907 4.836569 5.356053 4.322148 7.084208 7.552202 6.455900 3.152705 4.423385 4.040876 7.289123 3.303294 2.702419 3.844502 1.773037 1.771699 0.000000 1.6758670 0.3196014 0.2994660 -9.96557 -9.90369 -9.89824 -9.89675 -9.89122 -9.88608 -9.88525 -9.88359 -1.04809 -1.02105 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1.12899 1.13235 1.15215 1.17903 1.21502 1.27049 1.28892 1.30855 1.35572 1.35831 1.47386 1.60412 1.67939 1.70875 22.33593 22.42134 22.51207 22.59063 22.61898 22.63652 22.65481 22.66878 22.69489 22.75884 41.45066 41.52281 41.54959 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 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 -18.82108 -18.77332 -18.76950 -10.04095 -9.96857 -9.96557 -9.90369 -9.89824 -9.89675 -9.89122 -9.88608 -9.88525 -9.88359 -1.04809 -1.02105 -0.95735 -0.75025 -0.72338 -0.68274 -0.67764 -0.62775 -0.62509 -0.56702 -0.56461 -0.52000 -0.48674 -0.46314 -0.45252 -0.42624 -0.41962 -0.41061 -0.39591 -0.38948 -0.38742 -0.37718 -0.37604 -0.35499 -0.34519 -0.34383 -0.33461 -0.33139 -0.32199 -0.31609 -0.29574 -0.28905 -0.28441 -0.26801 -0.23769 -0.22385 -0.20160 -0.05413 -0.00565 0.02431 0.05651 0.06890 0.08855 0.09249 0.10198 0.11019 0.11469 0.12349 0.12594 0.13742 0.13850 0.15120 0.15609 0.16211 0.16962 0.17603 0.18546 0.19106 0.19964 0.20682 0.21375 0.21977 0.22593 0.23022 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0.06112 0.53263 -0.13677 -0.10436 0.01467 -0.07254 -0.03086 -0.05023 -0.00892 -0.03498 0.03576 0.08548 -0.09757 -0.02664 0.00020 -0.01031 -0.00465 -0.00359 -0.00626 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13258 0.85900 0.96910 0.95688 1.27060 1.01442 1.09054 0.40573 0.24224 0.30937 1.13229 0.85943 0.95219 0.86500 1.17120 1.18918 1.11769 0.37390 0.40904 0.32617 1.13251 0.85916 0.97838 0.84053 1.11939 1.09726 1.17432 0.22953 0.37301 0.39103 1.17435 0.81383 0.77365 0.37949 0.90359 0.87165 0.79668 -0.04427 -0.07122 -0.05512 1.17420 0.81402 0.76243 0.53698 0.93372 0.86016 0.85872 0.11820 0.07549 0.12509 1.17425 0.81408 0.72840 0.63922 0.85889 0.92969 0.90374 0.04179 0.25358 0.16362 1.17413 0.81425 0.72632 0.70819 0.93866 0.91190 0.91615 0.22561 0.18739 0.19210 1.17422 0.81417 0.72480 0.63926 0.87609 0.92646 0.89230 0.09695 0.20625 0.15317 1.17453 0.81387 0.81289 0.18766 0.93549 0.76559 0.78895 0.12345 0.15256 0.11956 1.17439 0.81405 0.74747 0.49229 0.88830 0.90847 0.81116 0.09137 0.17857 0.23158 1.17445 0.81409 0.75780 0.34532 0.89617 0.87935 0.78555 -0.11168 -0.08667 0.15287 1.17418 0.81430 0.72719 0.71221 0.88398 0.93329 0.92763 0.14715 0.24436 0.22778 1.17418 0.81427 0.72569 0.71691 0.92920 0.89605 0.92008 0.23135 0.17788 0.21910 0.51673 0.22806 0.51590 0.25241 0.51440 0.24484 0.51190 0.25855 0.50974 0.23449 0.51178 0.25948 0.51892 0.24656 0.51884 0.25982 0.52253 0.25049 0.47726 0.13818 0.51278 0.26395 0.51223 0.26640 0.51449 0.25464 0.51298 0.26734 0.51777 0.25024 0.51234 0.25884 2.5062 1.1838 -2.6360 3.8250 -84.0834 -73.1528 -80.9023 -4.9298 12.4724 2.5378 -4.7039 6.2267 -1.5228 -4.9298 12.4724 2.5378 24.6978 -1.4950 -1.5690 -21.9228 29.5169 -37.1430 -15.6986 8.2776 -4.2881 6.2023 -4020.1489 -609.8347 -330.4881 -107.7236 158.0849 -53.9211 -25.1686 10.7868 -15.9427 -678.6975 -683.3788 -154.2337 -39.4237 5.1768 -34.3153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,7,8,10,6,11,5,9,4,2,3,1/E:(1,2)/CRV:5.3,7.3,9.3,12.1/rA:29OOO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s2s3s5;s8;s10;s11;s11;s5;s6;s6;s7;s7;s7;s8;s8;s10;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696411 0.000000 3.028227 2.327888 0.000000 1.517544 3.697624 3.212182 0.000000 1.501035 2.368727 2.475947 1.522471 0.000000 2.553860 4.707316 4.685698 1.527401 2.589668 0.000000 2.553225 4.309554 3.150956 1.518038 2.650424 2.605184 0.000000 3.883057 4.962499 5.321619 2.572075 3.400427 1.556495 3.250568 0.000000 2.555066 1.406702 1.249231 2.650875 1.497888 3.943979 3.122041 4.508012 0.000000 5.056751 6.296305 6.804594 3.909921 4.727577 2.543009 4.619203 1.515491 5.938530 0.000000 6.010115 6.793142 7.680328 4.979301 5.513021 3.648536 5.828771 2.591835 6.687514 1.364741 0.000000 7.274838 8.289055 9.146539 6.310631 6.928628 4.873715 7.124189 3.965060 8.163988 2.509056 1.521352 0.000000 6.267253 6.248087 7.559873 5.328657 5.460555 4.260101 6.292142 3.171212 6.457463 2.557506 1.519010 2.556319 0.000000 2.198789 2.442016 3.353710 2.252159 1.096772 2.736284 3.584703 3.371597 2.183611 4.499756 5.044513 6.440857 4.798294 0.000000 3.009803 5.692511 5.345608 2.155698 3.467733 1.108147 2.807441 2.191484 4.781323 2.772335 4.013558 4.997904 4.929574 3.741197 0.000000 2.610009 4.774654 5.063586 2.160601 2.685919 1.105590 3.519679 2.187941 4.168074 2.781340 3.579797 4.728473 4.053871 2.456233 1.776977 0.000000 2.988361 5.364906 4.064968 2.155040 3.505388 2.840017 1.104972 3.623322 4.124986 4.770928 6.080993 7.225738 6.777110 4.389694 2.591171 3.779244 0.000000 2.681439 4.053233 2.380381 2.171800 2.782046 3.540227 1.100928 4.238389 2.757767 5.660255 6.820138 8.159532 7.153323 3.850896 3.800210 4.317875 1.792769 0.000000 3.477378 4.456753 3.590158 2.173037 3.182074 2.915517 1.105320 2.992832 3.502013 4.369295 5.540525 6.855263 5.962386 3.984015 3.200404 3.933048 1.787691 1.792524 0.000000 4.008244 4.229958 5.012970 2.797926 3.127156 2.186225 3.596978 1.105477 4.062268 2.176417 2.763012 4.273398 2.762552 2.905108 3.099848 2.544581 4.235674 4.414028 3.268137 0.000000 4.283379 5.257299 5.313224 2.801560 3.827954 2.183932 2.918115 1.109574 4.702857 2.150107 3.292167 4.553505 3.928667 4.054623 2.532516 3.096330 3.230036 3.924633 2.356679 1.774998 0.000000 5.393505 7.121062 7.350106 4.281168 5.336772 2.862593 4.816885 2.212032 6.595770 1.102080 2.111703 2.667682 3.529435 5.240462 2.642132 3.192003 4.712871 5.907183 4.628948 3.124391 2.542953 0.000000 4.463436 0.995702 2.402842 4.489750 3.240313 5.601813 4.867694 5.808476 1.971130 7.176601 7.677830 9.184920 7.087470 3.427357 6.552529 5.738260 5.935324 4.434963 4.955414 5.065792 5.987651 7.997241 0.000000 7.545850 8.584189 9.572218 6.764109 7.238082 5.318211 7.743452 4.619918 8.523345 3.245591 2.179463 1.108349 2.829021 6.624767 5.479573 4.944729 7.864225 8.746662 7.586189 4.838176 5.366735 3.446560 9.510564 0.000000 8.159889 8.852318 9.805302 7.101409 7.688708 5.731908 7.816597 4.623750 8.825624 3.244675 2.179987 1.108333 2.828893 7.199661 5.900963 5.675224 7.961766 8.844338 7.416373 4.815918 5.065762 3.447177 9.698922 1.776592 0.000000 7.365785 8.799813 9.402534 6.394345 7.216107 4.905540 7.089555 4.146263 8.507454 2.633486 2.187576 1.103797 3.515080 6.853884 4.781309 4.858448 7.021718 8.165843 6.861770 4.706263 4.608733 2.315380 9.704687 1.790774 1.790788 0.000000 6.565961 6.580698 8.035634 5.844117 5.817255 4.757698 6.974958 3.946052 6.866916 3.286823 2.170916 2.808472 1.108097 5.003053 5.427910 4.298139 7.454788 7.801149 6.775762 3.537240 4.837879 4.171522 7.449053 2.627802 3.164903 3.823497 0.000000 5.579053 5.185133 6.586536 4.645761 4.599988 3.830249 5.613547 2.774883 5.471968 2.739094 2.202393 3.525572 1.101927 3.940748 4.681700 3.687090 6.239068 6.379713 5.279644 2.035047 3.527457 3.829664 6.002675 3.841767 3.850896 4.372195 1.787150 0.000000 7.234548 6.894045 8.277439 6.201721 6.338222 5.191361 7.024987 3.925644 7.205244 3.272887 2.171527 2.827254 1.108227 5.713851 5.831406 5.100109 7.528847 7.877718 6.553685 3.477819 4.475785 4.163044 7.654708 3.195200 2.648293 3.836775 1.775472 1.785510 0.000000 1.4457339 0.3135019 0.2800478 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5549 LenP2D= 18512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.87D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.120849423983 -615.129817329578 -0.008967905595 -615.350384300373 -0.220566970795 -614.522516010158 0.827868290214 -615.397042353346 -0.874526343187 -615.475505268505 -0.078462915160 -615.476838060055 -0.001332791550 -615.477070288588 -0.000232228533 -615.477083714582 -0.000013425994 -615.477286916921 -0.000203202339 -615.477286720628 0.000000196293 -615.477287153188 -0.000000432560 -615.477287185504 -0.000000032316 -615.477287208055 -0.000000022551 -615.477287209778 -0.000000001723 -615.477287209828 -0.000000000050 -615.477287209845 -0.000000000017 -615.477287210 17 6.135561041219e+02 -3.042595239895e+03 1.010959702521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.86022024e-01 4.65732772e-01 -1.03708229e+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 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 -0.022394093 -0.017436058 0.064256192 0.014611032 0.019034985 -0.023436055 -0.039912700 -0.010651498 0.009788682 0.023381373 -0.010650393 -0.014728339 0.007339971 0.015143753 -0.008355404 0.011076544 0.004779879 0.001780293 -0.010501904 -0.009868244 -0.021819757 0.004386635 0.000663367 -0.008152692 0.011806809 0.001098291 0.003816482 0.002230375 -0.013832563 -0.006007905 -0.007004919 0.013255799 0.005242722 -0.003312075 -0.009031273 -0.004549214 0.001539821 0.002936304 0.005159083 0.005515182 0.007770880 0.002685929 0.000718015 -0.006216586 0.000269608 -0.000262984 0.003264932 0.004311846 0.003178426 -0.004811470 0.001399256 -0.005261077 0.002030346 0.001709269 0.001833118 -0.000100975 -0.007644458 -0.001673815 0.007086334 0.001872392 -0.002474128 -0.004465915 -0.005589559 0.003321672 -0.007934257 -0.002203040 -0.010788457 0.003658767 -0.003657137 0.003725560 0.002335763 0.007256676 0.005637894 0.006296837 -0.001658703 0.002393800 -0.005715620 -0.002229783 0.004477421 0.003966465 0.005900408 -0.006404241 -0.000733610 -0.002370679 0.002816745 0.008125760 -0.003046115 0.064256192 0.011658854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.499334646786 -615.499349602640 -0.000014955854 -615.499348819251 0.000000783389 -615.499349745802 -0.000000926550 -615.499349753531 -0.000000007730 -615.499349760827 -0.000000007296 -615.499349761023 -0.000000000196 -615.499349761048 -0.000000000025 -615.499349761040 0.000000000008 -615.499349761 9 6.125084564883e+02 -3.000485328461e+03 9.906020087880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -18.820571 -18.783063 -18.776974 -10.047951 -9.978963 -9.972680 -9.911605 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0.702399 0.730725 0.746816 0.781622 0.794356 0.828345 0.838633 0.857549 0.866934 0.884675 0.895534 0.938335 0.947869 0.961882 0.980397 1.005188 1.023663 1.032885 1.049763 1.069259 1.080546 1.109055 1.113141 1.137538 1.158818 1.166230 1.211147 1.269608 1.281148 1.306300 1.325736 1.373680 1.452831 1.547678 1.651086 1.714654 22.320347 22.407227 22.495083 22.586907 22.601639 22.625876 22.641018 22.652068 22.675707 22.744898 41.434260 41.510780 41.531817 29.116263 29.117449 29.116982 15.957289 15.958340 15.955537 15.958131 15.956629 15.957417 15.956173 15.955146 15.956269 15.956484 2.495985 2.315823 2.858943 1.432495 1.503119 1.771583 1.529833 1.362632 1.433742 1.729283 1.765475 1.617481 1.341432 1.348644 1.189624 2.193431 1.164841 1.488953 1.483139 0.947838 1.288372 1.241536 1.497473 1.256159 2.024338 1.004903 1.192809 1.441056 1.181511 1.491230 1.245296 1.331567 2.390021 1.819629 2.410236 2.291028 1.254661 2.364880 1.451432 1.825141 2.188651 1.952627 1.105206 1.101097 1.110247 1.140521 1.094928 1.242660 1.818311 1.243902 1.142160 1.692380 1.286344 1.071422 1.067152 1.252793 1.055204 1.045448 1.295399 1.398520 1.064228 1.309105 1.413813 1.469847 1.255464 1.454778 1.597082 1.583696 1.587799 1.530031 1.759383 1.475300 1.444379 1.729953 1.140024 1.621373 1.952651 2.153886 1.854325 2.144581 2.081465 1.991048 2.072253 1.714806 1.994604 1.855463 1.814501 1.963696 2.415324 2.328162 2.548069 2.459465 1.919475 1.840400 1.936189 2.201601 2.627731 2.379541 2.375694 2.215928 2.348604 2.165398 2.728150 2.648017 2.554359 2.704146 2.889077 2.770712 3.037598 2.913748 2.835981 2.849812 3.066086 2.988895 3.010943 2.970958 2.729794 2.652928 2.900216 2.621496 2.668292 2.596534 2.645558 2.633618 2.648864 2.629104 2.665140 2.679710 2.699581 2.848545 2.640235 2.901719 2.894715 4.817111 5.269224 5.154581 57.416513 57.407455 57.409446 57.401019 57.388457 57.397856 57.380163 57.395698 57.383480 57.394444 105.855595 105.844440 105.842529 6.125084564883D+02 PT2119.700S 2017-07-29T21:52:44.000+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 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 -0.250463 -0.396103 -0.195119 0.457371 -0.259002 -0.507270 -0.794710 -0.503675 0.125455 -0.337632 0.392755 -0.792058 -0.804697 0.255208 0.231697 0.240767 0.229551 0.255766 0.228738 0.234528 0.221343 0.226987 0.384559 0.223275 0.221374 0.230871 0.219671 0.231990 0.228824 0.00000 -9.97268 -9.91160 -9.90827 -9.90611 -9.89464 -9.89417 -9.89177 -9.88935 -1.02623 -0.97552 -0.94546 -0.74509 -0.71843 -0.67604 -0.66952 -0.62530 -0.62278 -0.56756 -0.55360 -0.50445 -0.47638 -0.46495 -0.43583 -0.42246 -0.41970 -0.40317 -0.39775 -0.38510 -0.38058 -0.37504 -0.36968 -0.35337 -0.34660 -0.34028 -0.33311 -0.32802 -0.32348 -0.31556 -0.30260 -0.28918 -0.28512 -0.27097 -0.24367 -0.22527 -0.20369 -0.07530 -0.01146 0.02419 0.04316 0.06261 0.07797 0.08565 0.10521 0.10677 0.11173 0.12074 0.12378 0.12702 0.13396 0.13788 0.14635 0.15341 0.15799 0.16504 0.18166 0.18318 0.18847 0.19755 0.20855 0.21365 0.22320 0.22671 0.22846 0.23421 0.24239 0.26163 0.26716 0.27084 0.28192 0.30318 0.32040 0.32671 0.32966 0.34149 0.34969 0.36405 0.36714 0.37218 0.37479 0.39313 0.39535 0.41824 0.42306 0.43500 0.44077 0.46640 0.47859 0.48762 0.49859 0.50305 0.52287 0.55497 0.56622 0.58050 0.59156 0.62419 0.63871 0.67174 0.70240 0.73073 0.74682 0.78162 0.79436 0.82834 0.83863 0.85755 0.86693 0.88467 0.89553 0.93834 0.94787 0.96188 0.98040 1.00519 1.02366 1.03288 1.04976 1.06926 1.08055 1.10905 1.11314 1.13754 1.15882 1.16623 1.21115 1.26961 1.28115 1.30630 1.32574 1.37368 1.45283 1.54768 1.65109 1.71465 22.32035 22.40723 22.49508 22.58691 22.60164 22.62588 22.64102 22.65207 22.67571 22.74490 41.43426 41.51078 41.53182 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 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 -18.82057 -18.78306 -18.77697 -10.04795 -9.97896 -9.97268 -9.91160 -9.90827 -9.90611 -9.89464 -9.89417 -9.89177 -9.88935 -1.02623 -0.97552 -0.94546 -0.74509 -0.71843 -0.67604 -0.66952 -0.62530 -0.62278 -0.56756 -0.55360 -0.50445 -0.47638 -0.46495 -0.43583 -0.42246 -0.41970 -0.40317 -0.39775 -0.38510 -0.38058 -0.37504 -0.36968 -0.35337 -0.34660 -0.34028 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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 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 1.13276 0.85888 0.97923 0.97632 1.22271 0.98010 1.09918 0.41056 0.26506 0.35360 1.13238 0.85936 0.95530 0.89075 1.17202 1.04067 1.22696 0.40072 0.27179 0.47168 1.13255 0.85913 0.97958 0.85239 1.08518 1.24081 1.04548 0.27676 0.40333 0.35029 1.17453 0.81383 0.76736 0.45719 0.86482 0.84136 0.78962 -0.03860 -0.02784 -0.04443 1.17434 0.81403 0.75714 0.59779 0.90454 0.83100 0.86007 0.12335 0.05243 0.13790 1.17430 0.81414 0.72695 0.65217 0.84232 0.92072 0.90158 0.03206 0.23142 0.16877 1.17418 0.81429 0.72371 0.72499 0.95178 0.90539 0.88129 0.23558 0.19774 0.16285 1.17427 0.81419 0.72346 0.65392 0.86774 0.91594 0.88629 0.10223 0.18320 0.14846 1.17467 0.81395 0.81124 0.23218 0.87380 0.78894 0.76889 0.11767 0.06217 0.16570 1.17443 0.81408 0.74839 0.50101 0.87954 0.91853 0.78899 0.07596 0.14399 0.25555 1.17449 0.81410 0.75726 0.37568 0.88605 0.89127 0.76042 -0.07349 -0.15735 0.19760 1.17423 0.81432 0.72573 0.72437 0.87909 0.92509 0.91544 0.15520 0.24810 0.22014 1.17421 0.81431 0.72370 0.72798 0.92751 0.87865 0.91876 0.23829 0.16667 0.22001 0.51063 0.24404 0.51117 0.26906 0.51114 0.25152 0.50774 0.26628 0.50334 0.21527 0.50762 0.27287 0.51537 0.26758 0.51194 0.27860 0.51621 0.26667 0.47243 0.14451 0.50764 0.27486 0.50751 0.27552 0.51157 0.25999 0.50748 0.27086 0.51331 0.26049 0.50717 0.27023 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 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 -0.278386 -0.421639 -0.225498 0.402162 -0.252594 -0.464418 -0.771796 -0.469680 0.190784 -0.300483 0.373957 -0.781717 -0.790087 0.245331 0.219765 0.237343 0.225983 0.281392 0.219506 0.217057 0.209462 0.217121 0.383067 0.217505 0.216966 0.228442 0.221660 0.226201 0.222594 0.00000 1.13769199e+00 6.74528172e-01 -5.99494659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8917 1.7145 -1.5238 3.6910 -84.3398 -73.6075 -81.6320 -8.2280 4.8715 1.5592 -4.4800 6.2523 -1.7722 -8.2280 4.8715 1.5592 28.1151 8.2908 3.2627 -20.2241 52.7104 0.4140 -8.2817 10.7288 -8.6023 2.1786 -4104.6232 -756.4333 -296.8999 -223.4917 -27.0852 -128.9251 -26.9399 -20.1006 -2.5696 -694.0102 -739.9592 -180.6247 -27.0572 23.4648 -33.0102 0 -615.4993498 4.343E-9 1.181E-5 -3.3308,4.6484003,-1.3176003,-6.1173171,3.6218625,1.1591994 C01 [X(C10H16O3)] 1.137692 0.6745282 -0.5994947 @ -0.000004676 -0.000043705 0.000033829 0.000001350 -0.000023439 0.000002552 -0.000016172 -0.000010028 -0.000004611 -0.000021229 0.000026058 -0.000006156 0.000022855 0.000018189 -0.000022525 0.000019246 -0.000000109 0.000003190 -0.000003044 -0.000006690 -0.000014730 -0.000006533 0.000003461 -0.000012092 0.000013703 0.000042665 0.000009606 0.000007806 -0.000019896 0.000003641 -0.000020288 0.000020587 0.000011465 0.000008854 -0.000011811 -0.000003595 0.000006283 -0.000016540 -0.000001398 -0.000003562 0.000004335 0.000001905 -0.000008195 0.000000011 0.000005010 0.000000765 0.000006018 -0.000002306 -0.000007256 0.000004319 0.000007198 -0.000000800 0.000006272 0.000000453 0.000004059 0.000000183 0.000005030 0.000002371 -0.000001624 -0.000001904 -0.000003178 -0.000001872 0.000005122 -0.000000250 0.000002745 -0.000006771 0.000001938 -0.000000601 0.000004673 -0.000001029 -0.000001587 -0.000001558 0.000002545 -0.000000129 -0.000000247 -0.000001560 -0.000000295 -0.000004600 0.000004174 -0.000000371 -0.000006245 0.000001492 0.000002702 0.000000939 0.000000331 0.000001151 -0.000005876 168.10519999999997 AuxInfo=1/0/N:12,13,7,8,10,6,11,5,9,4,2,3,1/E:(1,2)/CRV:5.3,7.3,9.3,12.1/rA:29OOO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s2s3s5;s8;s10;s11;s11;s5;s6;s6;s7;s7;s7;s8;s8;s10;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103399 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,7,8,10,6,11,5,9,4,2,3,1/E:(1,2)/CRV:5.3,7.3,9.3,12.1/rA:29OOO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s2s3s5;s8;s10;s11;s11;s5;s6;s6;s7;s7;s7;s8;s8;s10;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3598.inp" -scrdir="/scratch/" chk=000103399-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 000103399 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 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 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 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 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| 0.000070 0.000022 0.032125 0.009644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.8755578664 162 376 162 50 50 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 29 29 29 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,7,8,10,6,11,5,9,4,2,3,1/E:(1,2)/CRV:5.3,7.3,9.3,12.1/rA:29OOO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s2s3s5;s8;s10;s11;s11;s5;s6;s6;s7;s7;s7;s8;s8;s10;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696410 0.000000 3.028227 2.327887 0.000000 1.517544 3.697624 3.212182 0.000000 1.501034 2.368727 2.475947 1.522471 0.000000 2.553859 4.707316 4.685698 1.527402 2.589668 0.000000 2.553224 4.309555 3.150956 1.518037 2.650424 2.605185 0.000000 3.883057 4.962499 5.321619 2.572076 3.400428 1.556495 3.250568 0.000000 2.555065 1.406702 1.249231 2.650875 1.497888 3.943979 3.122041 4.508013 0.000000 5.056751 6.296305 6.804593 3.909921 4.727577 2.543009 4.619203 1.515490 5.938531 0.000000 6.010114 6.793142 7.680327 4.979301 5.513021 3.648536 5.828771 2.591835 6.687514 1.364741 0.000000 7.274837 8.289055 9.146538 6.310631 6.928628 4.873715 7.124188 3.965059 8.163988 2.509056 1.521352 0.000000 6.267252 6.248087 7.559873 5.328658 5.460556 4.260101 6.292142 3.171211 6.457463 2.557506 1.519010 2.556318 0.000000 2.198789 2.442015 3.353710 2.252159 1.096772 2.736285 3.584703 3.371597 2.183611 4.499756 5.044513 6.440856 4.798294 0.000000 3.009803 5.692511 5.345607 2.155698 3.467733 1.108147 2.807441 2.191484 4.781323 2.772334 4.013558 4.997903 4.929574 3.741197 0.000000 2.610008 4.774653 5.063585 2.160601 2.685919 1.105589 3.519678 2.187941 4.168074 2.781340 3.579797 4.728473 4.053871 2.456233 1.776977 0.000000 2.988360 5.364906 4.064968 2.155039 3.505387 2.840017 1.104971 3.623322 4.124986 4.770928 6.080992 7.225738 6.777110 4.389694 2.591171 3.779244 0.000000 2.681438 4.053234 2.380382 2.171800 2.782045 3.540227 1.100928 4.238389 2.757767 5.660255 6.820137 8.159532 7.153323 3.850896 3.800210 4.317874 1.792768 0.000000 3.477378 4.456753 3.590158 2.173037 3.182074 2.915518 1.105320 2.992832 3.502014 4.369295 5.540525 6.855263 5.962386 3.984015 3.200404 3.933048 1.787691 1.792523 0.000000 4.008243 4.229958 5.012970 2.797927 3.127156 2.186226 3.596978 1.105477 4.062268 2.176417 2.763012 4.273398 2.762552 2.905108 3.099848 2.544581 4.235674 4.414028 3.268138 0.000000 4.283378 5.257299 5.313223 2.801560 3.827954 2.183932 2.918115 1.109575 4.702858 2.150107 3.292167 4.553505 3.928667 4.054623 2.532516 3.096330 3.230036 3.924632 2.356679 1.774998 0.000000 5.393505 7.121062 7.350106 4.281168 5.336772 2.862593 4.816885 2.212031 6.595770 1.102079 2.111703 2.667681 3.529435 5.240462 2.642133 3.192003 4.712871 5.907183 4.628948 3.124391 2.542953 0.000000 4.463437 0.995702 2.402842 4.489750 3.240313 5.601813 4.867695 5.808477 1.971130 7.176601 7.677830 9.184919 7.087470 3.427357 6.552529 5.738260 5.935324 4.434964 4.955414 5.065791 5.987650 7.997240 0.000000 7.545850 8.584190 9.572218 6.764109 7.238082 5.318211 7.743452 4.619918 8.523346 3.245592 2.179463 1.108348 2.829021 6.624767 5.479573 4.944730 7.864225 8.746662 7.586190 4.838176 5.366736 3.446560 9.510564 0.000000 8.159888 8.852318 9.805302 7.101408 7.688708 5.731907 7.816596 4.623749 8.825624 3.244674 2.179987 1.108333 2.828892 7.199660 5.900962 5.675224 7.961765 8.844337 7.416373 4.815917 5.065762 3.447177 9.698921 1.776592 0.000000 7.365785 8.799813 9.402534 6.394346 7.216108 4.905540 7.089555 4.146263 8.507455 2.633486 2.187577 1.103798 3.515079 6.853884 4.781309 4.858449 7.021718 8.165843 6.861770 4.706263 4.608734 2.315380 9.704687 1.790774 1.790788 0.000000 6.565960 6.580697 8.035633 5.844117 5.817255 4.757697 6.974957 3.946051 6.866916 3.286823 2.170916 2.808472 1.108096 5.003053 5.427910 4.298139 7.454788 7.801148 6.775762 3.537239 4.837878 4.171522 7.449052 2.627803 3.164903 3.823497 0.000000 5.579053 5.185134 6.586536 4.645762 4.599988 3.830249 5.613547 2.774883 5.471969 2.739094 2.202393 3.525571 1.101927 3.940748 4.681700 3.687091 6.239068 6.379713 5.279644 2.035047 3.527457 3.829664 6.002675 3.841767 3.850896 4.372195 1.787150 0.000000 7.234547 6.894045 8.277439 6.201721 6.338223 5.191361 7.024987 3.925644 7.205245 3.272887 2.171527 2.827253 1.108227 5.713851 5.831406 5.100109 7.528847 7.877718 6.553685 3.477819 4.475785 4.163043 7.654707 3.195201 2.648293 3.836775 1.775471 1.785509 0.000000 C10H16O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,7,8,10,6,11,5,9,4,2,3,1/E:(1,2)/CRV:5.3,7.3,9.3,12.1/rA:29OOO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s6;s2s3s5;s8;s10;s11;s11;s5;s6;s6;s7;s7;s7;s8;s8;s10;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4457340 0.3135019 0.2800478 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= 6105 NPrTT= 30702 LenC2= 5549 LenP2D= 18512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.87D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.161538038591 -615.273178536954 -0.111640498363 -615.340294929571 -0.067116392617 -614.750465382421 0.589829547150 -615.450153043936 -0.699687661515 -615.486117955034 -0.035964911098 -615.498826138730 -0.012708183696 -615.499284258731 -0.000458120001 -615.499304784492 -0.000020525761 -615.499308565528 -0.000003781036 -615.499356498608 -0.000047933081 -615.499356453636 0.000000044973 -615.499356607915 -0.000000154279 -615.499356633261 -0.000000025346 -615.499356640020 -0.000000006759 -615.499356640809 -0.000000000789 -615.499356640852 -0.000000000043 -615.499356640868 -0.000000000016 -615.499356641 18 6.125084306890e+02 -3.000485387150e+03 9.906020419535e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340018. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.65D+02 7.08D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 7.12D+01 2.73D+00. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 1.19D-01 5.41D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 5.34D-05 7.14D-04. 43 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 4.24D-09 8.59D-06. 4 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 4.06D-13 5.72D-08. 2 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 1.94D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.354 3.951 123.026 7.615 2.969 87.010 218.141 26.512 224.960 14.679 6.955 150.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1193.900S 2017-07-29T21:58:03.000+02:00 -18.82057 -18.78306 -18.77697 -10.04795 -9.97897 -9.97268 -9.91161 -9.90827 -9.90610 -9.89465 -9.89417 -9.89177 -9.88935 -1.02623 -0.97552 -0.94546 -0.74510 -0.71844 -0.67604 -0.66953 -0.62530 -0.62278 -0.56756 -0.55360 -0.50445 -0.47638 -0.46495 -0.43583 -0.42246 -0.41970 -0.40317 -0.39774 -0.38510 -0.38058 -0.37504 -0.36968 -0.35337 -0.34660 -0.34028 -0.33311 -0.32802 -0.32348 -0.31556 -0.30260 -0.28918 -0.28512 -0.27097 -0.24367 -0.22527 -0.20369 -0.07530 -0.01146 0.02419 0.04315 0.06261 0.07797 0.08565 0.10521 0.10678 0.11174 0.12074 0.12378 0.12702 0.13397 0.13788 0.14635 0.15341 0.15800 0.16504 0.18167 0.18319 0.18847 0.19755 0.20856 0.21365 0.22320 0.22672 0.22846 0.23421 0.24240 0.26163 0.26716 0.27085 0.28192 0.30319 0.32039 0.32671 0.32966 0.34148 0.34969 0.36405 0.36714 0.37217 0.37478 0.39312 0.39534 0.41824 0.42306 0.43499 0.44077 0.46640 0.47859 0.48763 0.49859 0.50304 0.52286 0.55497 0.56621 0.58051 0.59156 0.62419 0.63871 0.67174 0.70240 0.73073 0.74682 0.78163 0.79435 0.82834 0.83863 0.85754 0.86693 0.88468 0.89554 0.93834 0.94787 0.96188 0.98040 1.00519 1.02366 1.03289 1.04977 1.06926 1.08054 1.10906 1.11315 1.13754 1.15882 1.16623 1.21115 1.26961 1.28115 1.30630 1.32574 1.37367 1.45283 1.54767 1.65108 1.71466 22.32035 22.40723 22.49508 22.58691 22.60164 22.62588 22.64102 22.65207 22.67571 22.74490 41.43426 41.51078 41.53182 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 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 -0.278394 -0.421641 -0.225502 0.402114 -0.252559 -0.464474 -0.771733 -0.469570 0.190783 -0.300547 0.373940 -0.781638 -0.790111 0.245316 0.219770 0.237343 0.225986 0.281383 0.219502 0.217045 0.209431 0.217145 0.383067 0.217492 0.216947 0.228434 0.221674 0.226199 0.222594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.278394 -0.038573 -0.225502 0.402114 -0.007243 -0.007360 -0.044861 -0.043095 0.190783 -0.083402 0.373940 -0.118765 -0.119643 0.00000 1.14686410e+00 6.26097911e-01 -6.33516821e-01 1.48354165e+02 3.95135768e+00 1.23025700e+02 7.61450202e+00 2.96873027e+00 8.70101106e+01 -9.0742 0.0006 0.0008 0.0010 3.3495 9.5059 20.5200 30.9305 49.9954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2275 30.8521 49.9606 59.2453 86.4038 121.6158 130.7279 168.3201 188.2883 195.5246 216.5663 281.0937 301.9931 319.5821 352.0428 380.9744 412.9983 427.7692 448.3801 475.8459 537.9257 596.1489 604.5858 672.6698 712.4216 749.4067 774.4662 804.1743 839.2780 862.1528 922.6447 946.6398 963.3417 992.3793 1008.1736 1018.4236 1027.4747 1039.9050 1065.2424 1079.6117 1081.9713 1125.1734 1139.8194 1221.2603 1230.9826 1255.1186 1263.0604 1272.8248 1328.0636 1334.3417 1360.4735 1387.8421 1393.8404 1397.9202 1398.9457 1454.9800 1457.9720 1466.8664 1471.9890 1472.0681 1473.7954 1480.8646 1483.7703 1666.6494 1697.0212 2958.6187 2965.2183 2969.5892 2988.4572 2991.8457 3030.1986 3032.8330 3034.0358 3059.7488 3071.6804 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