Gaussian 09 GINC-KIMIK2133 CBGUSER 000002334 EM64L-G09RevD.01 10-Apr-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 336.1211999999999 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,7,2,8,3,9,4,10,5,11,6,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,18.1,20.1,22.1,24.1/rA:30OOOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s14;s15;s16s17;s1s7s13;s2s8s14;s3s9s15;s4s10s16;s5s11s17;s6s12s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10488.inp" -scrdir="/scratch/" chk=000002334.chk nprocshared=8 mem=31GB #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 000002334 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 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 25 20 26 21 27 22 28 23 29 24 30 19 20 21 22 23 24 14 15 19 16 20 17 21 18 22 18 23 24 1.3585 0.981 1.3585 0.9811 1.3586 0.981 1.3586 0.9811 1.3587 0.981 1.3586 0.981 1.2312 1.2312 1.2313 1.2313 1.2311 1.2313 1.3949 1.3949 1.4616 1.3948 1.4616 1.3949 1.4614 1.3948 1.4614 1.3948 1.4616 1.4615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 21 22 23 24 14 14 15 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 7 2 2 8 3 3 9 4 4 10 5 5 11 6 6 12 1 2 3 4 5 6 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 27 28 29 30 15 19 19 16 20 20 17 21 21 18 22 22 18 23 23 17 24 24 7 13 13 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 111.875 111.8744 111.8727 111.8762 111.8722 111.8705 120.0021 120.0005 119.9973 119.9985 119.9955 120.0059 119.9918 119.9969 120.0112 120.0027 119.9998 119.9975 120.0065 119.9984 119.9951 119.9984 120.0078 119.9938 122.6522 112.1982 125.1495 122.656 112.2017 125.1422 122.6488 112.2 125.1512 122.6454 112.201 125.1536 122.6488 112.1931 125.1582 122.6481 112.1994 125.1524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 29 29 30 30 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 16 16 13 13 21 21 13 13 17 17 14 14 22 22 14 14 18 18 15 15 23 23 15 15 18 18 16 16 17 17 1 1 2 2 3 3 4 4 5 5 6 6 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 7 13 8 14 9 15 10 16 11 17 12 18 16 20 16 20 17 21 17 21 1 7 1 7 18 22 18 22 2 8 2 8 18 23 18 23 3 9 3 9 17 24 17 24 4 10 4 10 16 24 16 24 5 11 5 11 6 12 6 12 -0.0272 -179.9634 -0.0188 -179.9566 -0.0171 -179.9585 -0.0304 -179.956 -0.0187 -179.9696 -0.0199 -179.9617 0.0142 179.9504 179.9909 -0.0729 -0.0047 -179.9687 -179.9815 0.0545 -90.0578 90.0079 89.9189 -90.0154 -0.0142 179.9543 -179.9504 0.0181 -90.0547 90.0092 89.8815 -90.0546 -0.0047 -179.9409 179.9593 0.0231 89.9345 -90.0051 -90.0295 90.0309 0.0047 -179.9955 -179.9638 0.036 89.9288 -89.9946 -90.1027 89.9739 0.0047 -179.995 179.9409 -0.0588 -90.0556 89.9949 90.0082 -89.9413 -90.0586 90.0012 89.9411 -89.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 180 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 30 30 30 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= 12246 NPrTT= 65502 LenC2= 10657 LenP2D= 34757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.61D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00880 0.01275 0.01294 0.01367 0.01612 0.01802 0.01855 0.01866 0.01868 0.01962 0.01999 0.02031 0.02183 0.02222 0.02237 0.02239 0.02241 0.02246 0.02548 0.02802 0.03034 0.05235 0.05628 0.05722 0.06272 0.06798 0.14011 0.15830 0.15996 0.16003 0.16006 0.16033 0.17886 0.20178 0.24503 0.24692 0.24936 0.24970 0.24988 0.24992 0.24997 0.24997 0.24999 0.24999 0.25000 0.25073 0.25109 0.25340 0.25731 0.26017 0.29636 0.31596 0.33309 0.35742 0.36449 0.36782 0.36915 0.36976 0.37221 0.41006 0.43553 0.44271 0.47019 0.48788 0.49239 0.50886 0.50972 0.51174 0.51190 0.51193 0.51210 0.51305 0.53027 0.53222 0.53234 0.53245 0.54672 0.83349 0.88923 0.90296 0.90544 0.90579 0.90616 RFO step: Lambda=-7.82305703D-07. 1 2 3 0.00166007 0.00000175 0.00000000 0.00000129 0.00000031 0.00000031 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 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 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 2.62869 1.88137 2.62968 1.88138 2.62900 1.88136 2.62880 1.88134 2.62972 1.88138 2.62872 1.88134 2.35539 2.35464 2.35538 2.35511 2.35469 2.35496 2.68298 2.67415 2.84992 2.67429 2.85027 2.68329 2.84955 2.68387 2.85002 2.67373 2.85020 2.85033 1.91552 1.91521 1.91527 1.91555 1.91525 1.91583 2.09446 2.07274 2.11532 2.09450 2.07428 2.11372 2.09427 2.11479 2.07346 2.09417 2.11560 2.07270 2.09460 2.07420 2.11365 2.09431 2.07343 2.11472 2.16153 1.93964 2.18191 2.16194 1.93817 2.18298 2.16133 1.93936 2.18240 2.16177 1.94000 2.18134 2.16200 1.93859 2.18253 2.16213 1.93969 2.18130 0.00698 3.13420 0.00857 3.13619 0.00891 3.13626 0.00651 3.13521 0.00720 3.13682 0.00440 3.13429 -0.00921 -3.11146 -3.11193 0.06900 0.01005 3.11228 3.11180 -0.06916 -2.23507 0.89195 0.94588 -2.21028 0.00672 3.10728 3.10807 -0.07455 -2.22313 0.90430 0.95825 -2.19751 -0.00844 -3.10943 -3.11159 0.07061 0.94445 -2.21159 -2.23606 0.89109 -0.00510 -3.10633 -3.10667 0.07528 0.94429 -2.21036 -2.23784 0.89069 0.00595 3.10621 3.10600 -0.07693 -2.22483 0.90462 0.95783 -2.19591 -2.23279 0.89695 0.94966 -2.20379 0.00011 -0.00002 -0.00015 -0.00001 0.00005 -0.00002 0.00004 -0.00001 -0.00016 -0.00002 0.00005 0.00000 -0.00014 0.00014 -0.00013 0.00007 0.00013 0.00009 0.00008 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00008 -0.00006 0.00010 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00010 -0.00008 0.00002 -0.00009 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00012 0.00012 0.00000 -0.00013 0.00013 0.00000 0.00009 -0.00010 0.00003 -0.00005 0.00003 0.00000 0.00011 -0.00011 0.00005 -0.00001 -0.00004 -0.00006 0.00000 0.00005 -0.00003 0.00010 -0.00007 -0.00007 -0.00002 0.00010 0.00000 0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00014 -0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00013 0.00001 -0.00001 0.00000 -0.00002 0.00011 -0.00002 0.00013 0.00007 0.00011 0.00003 0.00018 0.00008 -0.00004 -0.00002 0.00014 0.00015 -0.00010 -0.00018 -0.00002 0.00008 -0.00018 0.00004 0.00001 0.00007 0.00003 0.00010 -0.00002 -0.00004 0.00020 -0.00017 0.00006 -0.00041 0.00037 -0.00010 -0.00007 0.00016 0.00001 -0.00020 0.00018 0.00003 -0.00023 0.00021 0.00003 0.00033 -0.00037 0.00008 -0.00011 0.00004 -0.00003 0.00024 -0.00021 0.00007 -0.00009 0.00001 -0.00016 0.00016 0.00002 -0.00006 0.00019 -0.00014 -0.00013 0.00012 0.00002 -0.00013 0.00041 -0.00037 -0.00065 0.00014 -0.00084 0.00015 0.00111 -0.00028 -0.00103 0.00018 0.00134 -0.00003 -0.00039 -0.00010 -0.00046 -0.00006 -0.00033 0.00002 -0.00026 -0.00004 0.00051 -0.00012 0.00043 0.00004 -0.00042 0.00039 -0.00007 0.00095 0.00066 0.00059 0.00031 0.00014 -0.00022 0.00042 0.00006 0.00112 0.00013 0.00085 -0.00015 0.00004 0.00031 0.00050 0.00077 -0.00061 0.00037 -0.00107 -0.00009 -0.00013 -0.00039 0.00023 -0.00004 0.00115 0.00039 0.00079 0.00003 -0.00117 0.00000 -0.00090 0.00027 0.00022 -0.00002 -0.00029 -0.00001 0.00010 -0.00002 0.00008 -0.00002 -0.00030 -0.00004 0.00012 0.00000 -0.00017 0.00015 -0.00016 0.00008 0.00015 0.00009 0.00019 0.00011 0.00003 -0.00008 -0.00003 -0.00002 0.00002 -0.00025 -0.00020 0.00011 -0.00009 -0.00020 0.00002 0.00001 0.00008 -0.00010 0.00001 -0.00009 -0.00006 0.00037 -0.00033 0.00001 -0.00030 0.00028 -0.00004 0.00017 -0.00012 0.00004 -0.00039 0.00034 0.00000 -0.00058 0.00057 0.00004 0.00028 -0.00033 0.00004 -0.00021 0.00015 0.00000 0.00042 -0.00039 0.00017 -0.00002 -0.00013 -0.00015 -0.00002 0.00016 -0.00002 0.00034 -0.00033 -0.00021 -0.00013 0.00033 0.00103 0.00004 -0.00188 -0.00003 -0.00089 0.00125 0.00101 0.00067 -0.00041 -0.00129 0.00130 0.00056 0.00022 0.00041 0.00077 0.00096 -0.00014 0.00000 -0.00069 -0.00055 0.00132 0.00032 0.00187 0.00087 -0.00010 -0.00011 -0.00031 -0.00032 0.00020 0.00209 0.00040 0.00228 -0.00005 -0.00006 -0.00020 -0.00021 -0.00090 0.00127 -0.00076 0.00141 -0.00010 0.00003 -0.00006 0.00006 0.00033 -0.00002 0.00031 -0.00004 0.00017 0.00006 0.00015 0.00004 -0.00086 -0.00175 -0.00085 -0.00174 -0.00012 -0.00087 0.00000 -0.00075 0.00021 -0.00006 -0.00043 -0.00002 0.00005 -0.00005 0.00005 -0.00002 -0.00044 -0.00003 0.00011 0.00000 -0.00019 0.00026 -0.00018 0.00021 0.00022 0.00020 0.00023 0.00029 0.00011 -0.00012 -0.00005 0.00012 0.00017 -0.00035 -0.00038 0.00010 -0.00002 -0.00038 0.00006 0.00003 0.00015 -0.00007 0.00011 -0.00011 -0.00010 0.00058 -0.00050 0.00007 -0.00071 0.00064 -0.00013 0.00009 0.00004 0.00005 -0.00059 0.00053 0.00004 -0.00081 0.00079 0.00008 0.00061 -0.00070 0.00012 -0.00031 0.00019 -0.00003 0.00066 -0.00061 0.00025 -0.00011 -0.00012 -0.00031 0.00014 0.00018 -0.00008 0.00053 -0.00047 -0.00033 -0.00001 0.00035 0.00089 0.00045 -0.00224 -0.00068 -0.00075 0.00041 0.00116 0.00178 -0.00068 -0.00232 0.00148 0.00189 0.00018 0.00002 0.00067 0.00050 -0.00020 -0.00033 -0.00067 -0.00080 0.00128 0.00083 0.00176 0.00131 -0.00005 -0.00053 0.00009 -0.00039 0.00115 0.00275 0.00100 0.00259 0.00009 -0.00028 0.00021 -0.00015 0.00022 0.00139 0.00009 0.00126 -0.00006 0.00034 0.00043 0.00083 -0.00028 0.00035 -0.00076 -0.00014 0.00004 -0.00033 0.00038 0.00000 0.00030 -0.00136 -0.00005 -0.00171 -0.00129 -0.00087 -0.00090 -0.00048 2.62889 1.88131 2.62925 1.88136 2.62905 1.88131 2.62885 1.88132 2.62929 1.88136 2.62883 1.88134 2.35520 2.35490 2.35520 2.35533 2.35491 2.35517 2.68321 2.67444 2.85002 2.67417 2.85022 2.68341 2.84973 2.68353 2.84964 2.67383 2.85018 2.84994 1.91558 1.91524 1.91542 1.91548 1.91536 1.91572 2.09436 2.07331 2.11483 2.09457 2.07357 2.11437 2.09414 2.11488 2.07350 2.09422 2.11500 2.07323 2.09464 2.07339 2.11444 2.09439 2.07404 2.11402 2.16165 1.93933 2.18210 2.16191 1.93883 2.18237 2.16158 1.93924 2.18228 2.16146 1.94014 2.18152 2.16191 1.93912 2.18207 2.16180 1.93967 2.18165 0.00788 3.13466 0.00632 3.13552 0.00816 3.13667 0.00766 3.13699 0.00652 3.13449 0.00587 3.13618 -0.00902 -3.11145 -3.11126 0.06950 0.00985 3.11194 3.11113 -0.06996 -2.23379 0.89278 0.94764 -2.20898 0.00667 3.10675 3.10816 -0.07494 -2.22198 0.90704 0.95925 -2.19492 -0.00835 -3.10970 -3.11137 0.07046 0.94467 -2.21020 -2.23597 0.89235 -0.00516 -3.10599 -3.10624 0.07612 0.94401 -2.21002 -2.23860 0.89056 0.00599 3.10587 3.10638 -0.07692 -2.22453 0.90325 0.95777 -2.19763 -2.23407 0.89608 0.94876 -2.20428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000054 0.006224 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124177e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 25 20 26 21 27 22 28 23 29 24 30 19 20 21 22 23 24 14 15 19 16 20 17 21 18 22 18 23 24 1.391 0.9956 1.3916 0.9956 1.3912 0.9956 1.3911 0.9956 1.3916 0.9956 1.3911 0.9956 1.2464 1.246 1.2464 1.2463 1.246 1.2462 1.4198 1.4151 1.5081 1.4152 1.5083 1.4199 1.5079 1.4202 1.5082 1.4149 1.5083 1.5083 -DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 19 20 21 22 23 24 14 14 15 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 7 2 2 8 3 3 9 4 4 10 5 5 11 6 6 12 1 2 3 4 5 6 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 27 28 29 30 15 19 19 16 20 20 17 21 21 18 22 22 18 23 23 17 24 24 7 13 13 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 109.751 109.7336 109.7367 109.7528 109.7358 109.7692 120.0035 118.759 121.199 120.0057 118.8476 121.1074 119.9931 121.1687 118.8007 119.9874 121.2148 118.7571 120.0118 118.843 121.1033 119.9954 118.7986 121.1646 123.8466 111.1333 125.0145 123.87 111.049 125.0757 123.8351 111.117 125.0424 123.8601 111.1538 124.9815 123.8732 111.073 125.05 123.8811 111.136 124.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 25 25 26 26 27 27 28 28 29 29 30 30 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 16 16 13 13 21 21 13 13 17 17 14 14 22 22 14 14 18 18 15 15 23 23 15 15 18 18 16 16 17 1 1 2 2 3 3 4 4 5 5 6 6 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 7 13 8 14 9 15 10 16 11 17 12 18 16 20 16 20 17 21 17 21 1 7 1 7 18 22 18 22 2 8 2 8 18 23 18 23 3 9 3 9 17 24 17 24 4 10 4 10 16 24 16 24 5 11 5 11 6 12 6 0.4 179.5767 0.4909 179.6906 0.5105 179.6945 0.3728 179.6343 0.4127 179.7264 0.2518 179.5813 -0.5276 -178.2737 -178.3003 3.9536 0.5759 178.3202 178.2932 -3.9625 -128.0601 51.105 54.1949 -126.64 0.385 178.0342 178.0792 -4.2716 -127.3757 51.8123 54.9039 -125.908 -0.4833 -178.1569 -178.2808 4.0456 54.1128 -126.715 -128.1166 51.0556 -0.2923 -177.9798 -177.999 4.3135 54.1039 -126.6445 -128.2186 51.033 0.3408 177.9724 177.9608 -4.4075 -127.4733 51.8307 54.8794 -125.8166 -127.9292 51.3914 54.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 336.1211999999999 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,7,2,8,3,9,4,10,5,11,6,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,18.1,20.1,22.1,24.1/rA:30OOOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s14;s15;s16s17;s1s7s13;s2s8s14;s3s9s15;s4s10s16;s5s11s17;s6s12s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.208101 0.000000 4.203786 5.835373 0.000000 5.836683 4.202720 7.193518 0.000000 5.836660 7.193675 4.206421 5.838431 0.000000 7.193492 5.835579 5.835608 4.207143 4.203166 0.000000 2.272955 3.482026 3.479616 6.418549 6.420025 6.939701 0.000000 3.481996 2.272973 6.418347 3.480213 6.941145 6.420364 4.093423 0.000000 3.479151 6.419768 2.273049 6.940685 3.482455 6.418836 4.093715 6.175737 0.000000 6.420013 3.478508 6.938063 2.273024 6.419077 3.481426 6.174859 4.094959 7.409218 0.000000 6.418699 6.937775 3.481492 6.419887 2.272981 3.478129 6.175077 7.409190 4.095464 6.173441 0.000000 6.939271 6.418399 6.419654 3.482706 3.480213 2.273118 7.409452 6.176204 6.175842 4.094884 4.094252 0.000000 2.341386 3.191442 3.190364 4.425039 4.425963 4.927785 2.392488 3.270568 3.270585 4.543177 4.543241 5.061305 0.000000 3.191481 2.341432 4.424631 3.190328 4.928360 4.425710 3.270704 2.392418 4.543590 3.270539 5.060786 4.543555 1.394883 0.000000 3.190294 4.425364 2.341339 4.928185 3.191510 4.424880 3.270718 4.543663 2.392429 5.060905 3.270670 4.543510 1.394895 2.416044 0.000000 4.425537 3.190109 4.927343 2.341351 4.425538 3.191584 4.543537 3.270978 5.061523 2.392449 4.542845 3.270775 2.415956 1.394844 2.789766 0.000000 4.424655 4.927249 3.191362 4.425905 2.341457 3.190385 4.543624 5.061521 3.270974 4.543002 2.392519 3.270524 2.415955 2.789671 1.394924 2.415861 0.000000 4.927619 4.424345 4.425236 3.191737 3.190967 2.341437 5.061374 4.543900 4.543854 3.270367 3.270169 2.392542 2.789728 2.415966 2.416036 1.394836 1.394783 0.000000 1.358521 3.388288 3.386124 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.86883 0.81461 0.82072 0.18192 0.19660 0.05401 1.17447 0.81370 0.80104 0.29603 0.75268 0.93078 0.82069 0.21317 0.16524 0.05399 1.17447 0.81370 0.80104 0.29607 0.75264 0.93075 0.82074 0.21318 0.16523 0.05401 1.17447 0.81370 0.80105 0.29593 0.86886 0.81449 0.82077 0.18191 0.19662 0.05405 1.17447 0.81370 0.80103 0.29609 0.90366 0.77968 0.82070 0.17255 0.20594 0.05402 0.47494 0.13195 0.47490 0.13198 0.47492 0.13199 0.47489 0.13201 0.47496 0.13197 0.47496 0.13195 -0.0009 -0.0002 -0.0034 0.0035 -111.3214 -111.2995 -152.3702 -0.0103 -0.0019 -0.0051 13.6756 13.6975 -27.3731 -0.0103 -0.0019 -0.0051 -0.2888 -0.1638 -0.0085 0.1372 0.1346 -0.0422 0.0975 0.0247 -0.0830 0.0457 -2962.9282 -2962.1943 -700.6207 0.0350 103.4656 -0.2875 -299.1519 0.0143 -0.0106 -987.4471 -744.1414 -744.0458 299.0995 -103.4511 -0.0175 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 0 336.1211999999999 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,7,2,8,3,9,4,10,5,11,6,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,18.1,20.1,22.1,24.1/rA:30OOOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s14;s15;s16s17;s1s7s13;s2s8s14;s3s9s15;s4s10s16;s5s11s17;s6s12s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134988 0.000000 2.940867 6.138285 0.000000 6.151210 2.946469 7.215648 0.000000 6.142545 7.218315 5.136655 6.156364 0.000000 7.217286 6.152049 6.153255 5.137526 2.947312 0.000000 2.328075 3.680166 3.528226 5.727401 7.075978 7.219090 0.000000 3.700348 2.328454 5.737251 3.518130 7.212189 7.076002 3.009994 0.000000 3.530886 7.075017 2.328095 7.220777 3.682861 5.730410 5.070766 6.354575 0.000000 7.078258 3.537564 7.210517 2.328146 5.733540 3.685368 6.346386 5.066073 7.410981 0.000000 5.740017 7.207613 3.701883 7.076474 2.328531 3.519145 6.352647 7.417956 3.012816 6.333232 0.000000 7.209426 5.739363 7.076746 3.694207 3.530706 2.328268 7.411807 6.337912 6.342580 3.008039 5.062099 0.000000 2.392092 3.528011 2.970534 4.324026 4.719467 5.043664 2.446441 3.079393 3.566889 4.790463 4.436559 5.136707 0.000000 3.531929 2.391472 4.320935 2.972203 5.041578 4.723180 3.072893 2.446943 4.792137 3.566674 5.138368 4.432569 1.419772 0.000000 2.972084 4.718110 2.391833 5.043946 3.529010 4.324871 3.566780 4.437438 2.446569 5.136733 3.079093 4.788637 1.415100 2.455116 0.000000 4.721810 2.974690 5.040396 2.392480 4.325522 3.532117 4.432436 3.562607 5.139878 2.446004 4.787423 3.075033 2.455208 1.415176 2.835130 0.000000 4.322549 5.040131 3.532622 4.724303 2.391800 2.973228 4.791802 5.139672 3.073736 4.430235 2.446650 3.564074 2.455129 2.834908 1.419936 2.455231 0.000000 5.040979 4.324822 4.721925 3.533661 2.974683 2.392329 5.139328 4.788723 4.432952 3.072192 3.561622 2.446058 2.835048 2.455391 2.455166 1.420245 1.414875 0.000000 1.391042 3.919841 2.879510 5.330507 6.017683 6.513737 1.246417 2.962736 3.985395 6.035167 5.485777 6.619204 1.508110 2.520020 2.547138 3.824767 3.846238 4.342522 0.000000 3.927870 1.391568 5.329209 2.877284 6.510776 6.022073 2.952509 1.246021 6.037634 3.985518 6.621897 5.478289 2.521334 1.508299 3.825627 2.546223 4.342547 3.845930 2.874537 0.000000 2.881358 6.015537 1.391209 6.513814 3.921529 5.332518 3.984763 5.485938 1.246412 6.619059 2.964237 6.032356 2.546590 3.845745 1.507919 4.342426 2.520534 3.824832 2.978094 5.066541 0.000000 6.022255 2.887627 6.508905 1.391101 5.335093 3.923760 5.478245 3.978710 6.623432 1.246271 6.028334 2.957743 3.846364 2.547450 4.342527 1.508167 3.824719 2.520447 5.065978 2.977588 5.849833 0.000000 5.331836 6.508590 3.928999 6.024051 1.391589 2.879058 6.036940 6.623598 2.954252 5.474129 1.246049 3.981270 3.825567 4.342452 2.521383 3.845670 1.508261 2.545879 5.067106 5.850142 2.875513 5.064650 0.000000 6.509415 5.335706 6.022543 3.927277 2.885069 1.391061 6.623227 6.030449 5.478055 2.953002 3.977110 1.246193 4.342602 3.825454 3.846073 2.521127 2.546705 1.508328 5.850094 5.065739 5.065708 2.874155 2.976230 0.000000 0.995577 5.617586 3.435500 6.896956 7.105387 8.168337 2.423699 4.070858 4.259655 7.891675 6.584293 8.179046 3.263620 4.325845 3.907573 5.598832 5.286099 5.997941 1.965241 4.473788 3.661478 6.838277 6.264033 7.478884 0.000000 5.620992 0.995584 6.887282 3.436222 8.168197 7.113535 4.052555 2.424120 7.890110 4.263534 8.178417 6.580049 4.323790 3.263180 5.596615 3.908360 5.997240 5.287134 4.468543 1.965507 6.833723 3.664096 7.478216 6.265628 5.972216 0.000000 3.434035 7.100735 0.995574 8.166618 5.620164 6.900392 4.256049 6.580667 2.423428 8.180196 4.074341 7.890069 3.905636 5.284204 3.263291 5.997406 4.326973 5.599316 3.658649 6.260875 1.965220 7.478394 4.475999 6.839085 3.755298 7.820792 0.000000 7.114231 3.441843 8.165457 0.995560 6.903645 5.620195 6.570630 4.247075 8.189994 2.423933 7.887842 4.065674 5.287176 3.907600 6.000347 3.263924 5.600976 4.327454 6.262368 3.657838 7.482559 1.965301 6.839601 4.473513 7.831172 3.758311 9.125715 0.000000 6.891959 8.167521 5.622785 7.117866 0.995586 3.437000 7.890766 8.182887 4.055722 6.573541 2.424246 4.256621 5.597781 5.998408 4.324664 5.287579 3.263425 3.908217 6.835786 7.480075 4.470394 6.264726 1.965552 3.661560 7.826045 9.126917 5.975268 7.835904 0.000000 8.167061 6.900199 7.116088 5.621243 3.441756 0.995560 8.188517 7.887998 6.573201 4.056527 4.247583 2.424480 6.000202 5.600301 5.287841 4.326459 3.908293 3.263976 7.482592 6.838241 6.264044 4.470613 3.658938 1.965455 9.127382 7.832446 7.834438 5.972478 3.758106 0.000000 0.2716037 0.2713124 0.1494583 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= 245 245 245 245 245 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 65502 LenC2= 10550 LenP2D= 34330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1361.33336744613 -1361.46450183064 -0.131134384510 -1361.59984825484 -0.135346424202 -1360.33972266546 1.260125589377 -1361.92024257261 -1.580519907150 -1361.93058912026 -0.010346547645 -1361.99603917234 -0.065450052082 -1361.99697377871 -0.000934606373 -1361.99699977460 -0.000025995889 -1361.99717577226 -0.000175997656 -1361.99717335667 0.000002415589 -1361.99717660030 -0.000003243630 -1361.99717658426 0.000000016040 -1361.99717662480 -0.000000040543 -1361.99717662698 -0.000000002176 -1361.99717662748 -0.000000000506 -1361.99717662750 -0.000000000020 -1361.99717662750 0.000000000002 -1361.99717663 18 1.358206830353e+03 -7.589497088823e+03 2.674251911913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65696811e-04 -8.72248690e-05 -1.34426967e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.006776121 -0.002960955 0.025602195 -0.005907537 0.004359806 -0.025621319 -0.000848170 -0.007308747 -0.025559323 0.000801078 0.007243863 0.025578481 0.005999760 -0.004388358 0.025547994 0.006831834 0.002950415 -0.025510980 0.015585169 0.006756944 -0.027477505 0.013750187 -0.010035612 0.027480072 0.001843395 0.016839955 0.027382474 -0.001955028 -0.016777202 -0.027399397 -0.013668521 0.010108527 -0.027581608 -0.015432773 -0.006817508 0.027332749 -0.011269945 -0.005007033 0.002989227 -0.009806809 0.007470509 -0.003030187 -0.001413044 -0.012324368 -0.002935776 0.001301824 0.012229447 0.002916053 0.009895209 -0.007255939 0.002896341 0.011314988 0.004926305 -0.002876041 0.008885146 0.004014504 -0.000043649 0.007738391 -0.005828092 0.000084300 0.001187928 0.009800324 0.000071981 -0.000977709 -0.009865543 -0.000040069 -0.007866907 0.005684733 0.000161390 -0.009125234 -0.003915440 0.000071661 0.011740246 0.005121816 -0.000852504 0.010248624 -0.007551113 0.000877583 0.001405428 0.012675371 0.000868580 -0.001389318 -0.012627862 -0.000890174 -0.010327638 0.007603114 -0.000897997 -0.011764455 -0.005121861 0.000855448 0.027581608 0.012026614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.04547253733 -1362.04554060539 -0.000068068064 -1362.04552668559 0.000013919801 -1362.04554217691 -0.000015491319 -1362.04554276728 -0.000000590367 -1362.04554279864 -0.000000031362 -1362.04554280227 -0.000000003630 -1362.04554280263 -0.000000000366 -1362.04554280265 -0.000000000018 -1362.04554280272 -0.000000000070 -1362.04554280 10 1.356448740332e+03 -7.542444115141e+03 2.652187169867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429043. IVT= 212650 IEndB= 212650 NGot= 4160749568 MDV= 3652417538 LenX= 3652417538 LenY= 3652353593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836237 -18.836209 -18.836184 -18.836151 -18.835928 -18.835888 -18.793967 -18.793961 -18.793923 -18.793877 -18.793853 -18.793824 -10.070373 -10.070362 -10.070347 -10.070316 -10.070229 -10.070211 -9.988469 -9.988369 -9.988341 -9.988056 -9.988027 -9.987901 -1.049342 -1.047192 -1.046997 -1.042486 -1.042306 -1.040263 -0.967967 -0.967467 -0.967362 -0.964425 -0.964347 -0.964166 -0.860259 -0.779395 -0.779361 -0.686884 -0.686751 -0.648640 -0.639785 -0.601070 -0.600896 -0.565739 -0.565508 -0.541711 -0.512625 -0.498103 -0.483454 -0.483356 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15.954575 15.955849 15.955935 15.955542 15.956491 15.954285 15.950626 15.950593 15.952699 15.952682 15.951829 2.463632 2.491210 2.491354 2.542184 2.542194 2.565139 2.828934 2.834583 2.834901 2.871267 2.871012 2.873131 1.582708 1.703306 1.703185 1.731586 1.731451 1.647355 1.965202 1.993595 1.993288 1.927886 1.927723 1.545231 1.847334 1.548613 1.798193 1.798080 2.070620 2.069800 2.202203 2.328593 2.327621 2.467687 2.141581 2.142859 1.788230 1.785582 1.663572 1.784719 1.872829 1.872047 1.950796 2.361276 2.355997 2.355294 2.101405 2.344411 2.344335 2.346208 2.261192 2.258571 2.051204 2.045270 2.501455 2.140186 2.139967 2.480582 2.443169 2.442789 2.500655 2.393460 2.394049 1.925521 1.925444 2.353745 2.352342 2.372795 2.372929 2.250667 2.250086 1.736761 1.592598 1.591783 1.579255 1.587033 1.587576 2.234430 2.631513 2.763666 2.766674 3.262742 3.115091 3.113982 1.614342 1.611535 1.797442 1.593794 2.298590 2.269975 1.849071 1.875609 2.815327 2.092651 2.110585 2.507868 1.285271 1.136600 1.136758 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57.397586 57.391952 57.407745 57.407772 57.402927 57.403057 57.398457 105.857877 105.856036 105.856029 105.851271 105.851230 105.849876 105.847008 105.842112 105.842109 105.838443 105.838447 105.837086 1.356448740332D+03 PT8129.600S 2017-04-10T17:39:49.000+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 O O O O O O O O O O O O C C C C C C C C C C C C H H H H H H -0.360335 -0.360321 -0.360428 -0.360470 -0.360439 -0.360371 -0.180178 -0.180156 -0.180161 -0.180156 -0.180004 -0.180148 0.169050 0.169171 0.169375 0.169380 0.169285 0.169162 -0.021789 -0.021727 -0.021782 -0.021834 -0.021841 -0.021851 0.393109 0.393121 0.393095 0.393096 0.393063 0.393085 0.00000 -18.83589 -18.79397 -18.79396 -18.79392 -18.79388 -18.79385 -18.79382 -10.07037 -10.07036 -10.07035 -10.07032 -10.07023 -10.07021 -9.98847 -9.98837 -9.98834 -9.98806 -9.98803 -9.98790 -1.04934 -1.04719 -1.04700 -1.04249 -1.04231 -1.04026 -0.96797 -0.96747 -0.96736 -0.96443 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83624 -18.83621 -18.83618 -18.83615 -18.83593 -18.83589 -18.79397 -18.79396 -18.79392 -18.79388 -18.79385 -18.79382 -10.07037 -10.07036 -10.07035 -10.07032 -10.07023 -10.07021 -9.98847 -9.98837 -9.98834 -9.98806 -9.98803 -9.98790 -1.04934 -1.04719 -1.04700 -1.04249 -1.04231 -1.04026 -0.96797 -0.96747 -0.96736 -0.96443 -0.96435 -0.96417 -0.86026 -0.77940 -0.77936 -0.68688 -0.68675 -0.64864 -0.63979 -0.60107 -0.60090 -0.56574 -0.56551 -0.54171 -0.51262 -0.49810 -0.48345 -0.48336 -0.45312 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85936 0.95417 0.89528 1.12259 1.15064 1.17383 0.34100 0.37361 0.40113 1.13236 0.85936 0.95427 0.89535 1.16513 1.10957 1.17196 0.38845 0.32814 0.39926 1.13236 0.85936 0.95419 0.89537 1.20203 1.07108 1.17387 0.43037 0.28414 0.40129 1.13236 0.85936 0.95418 0.89537 1.22608 1.04605 1.17489 0.45680 0.25670 0.40216 1.13236 0.85936 0.95426 0.89541 1.06126 1.21286 1.17253 0.27435 0.44174 0.39970 1.13236 0.85936 0.95419 0.89531 1.04184 1.23087 1.17432 0.25238 0.46186 0.40135 1.13256 0.85910 0.97947 0.86952 1.15039 1.13279 1.08370 0.29586 0.38780 0.31031 1.13256 0.85910 0.97952 0.86922 1.10255 1.17921 1.08526 0.27542 0.40891 0.30910 1.13256 0.85910 0.97948 0.86949 1.07221 1.21094 1.08371 0.34534 0.33813 0.31051 1.13256 0.85910 0.97948 0.86937 1.04211 1.24230 1.08256 0.31209 0.37231 0.30947 1.13256 0.85910 0.97955 0.86919 1.23154 1.05081 1.08461 0.41660 0.26826 0.30854 1.13256 0.85910 0.97951 0.86926 1.25141 1.03258 1.08298 0.40638 0.27857 0.30875 1.17432 0.81373 0.75577 0.47496 0.90277 0.91844 0.78804 -0.07387 -0.08102 0.20479 1.17432 0.81373 0.75586 0.47426 0.90721 0.91421 0.78765 -0.08513 -0.07078 0.20455 1.17432 0.81373 0.75578 0.47484 0.92172 0.89947 0.78804 -0.09519 -0.05966 0.20475 1.17432 0.81373 0.75579 0.47524 0.92155 0.89942 0.78794 -0.10189 -0.05262 0.20490 1.17432 0.81373 0.75587 0.47419 0.90744 0.91399 0.78776 -0.05821 -0.09771 0.20464 1.17432 0.81373 0.75584 0.47471 0.90293 0.91826 0.78776 -0.05211 -0.10246 0.20478 1.17458 0.81376 0.80087 0.27880 0.89786 0.77126 0.77981 0.15161 0.15776 0.08567 1.17458 0.81376 0.80086 0.27935 0.87376 0.79417 0.78079 0.15035 0.16078 0.08435 1.17458 0.81376 0.80086 0.27886 0.76019 0.90912 0.77966 0.15434 0.15482 0.08580 1.17458 0.81376 0.80086 0.27883 0.76894 0.90016 0.77993 0.15189 0.15707 0.08591 1.17458 0.81376 0.80085 0.27947 0.83725 0.83055 0.78093 0.16093 0.15027 0.08432 1.17458 0.81376 0.80086 0.27894 0.86887 0.79960 0.78048 0.15949 0.15040 0.08528 0.46915 0.13608 0.46924 0.13622 0.46918 0.13610 0.46916 0.13605 0.46923 0.13620 0.46916 0.13606 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 O O O O O O O O O O O O C C C C C C C C C C C C H H H H H H -0.403985 -0.403859 -0.404044 -0.403949 -0.403824 -0.403842 -0.201501 -0.200848 -0.201479 -0.201355 -0.200751 -0.201103 0.122068 0.124124 0.122195 0.121616 0.123984 0.122234 0.088017 0.087239 0.087999 0.088065 0.087081 0.087740 0.394770 0.394542 0.394721 0.394792 0.394568 0.394785 0.00000 5.06706594e-03 1.75488691e-03 -1.57932218e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0129 0.0045 -0.0040 0.0142 -115.0179 -114.9114 -147.2977 0.1345 -0.0818 0.1123 10.7244 10.8310 -21.5554 0.1345 -0.0818 0.1123 -105.9674 -37.0102 -0.0341 105.9377 36.7716 0.2113 0.4275 0.2902 -0.4168 0.1324 -3177.0962 -3172.8140 -500.3689 2.3694 76.0336 1.4334 -220.5323 0.4713 0.2253 -1059.0947 -771.7104 -770.8454 223.1962 -77.5717 0.3657 0 -1362.0455428 4.365E-9 9.265E-5 7.9733279,8.052556,-16.0258839,0.1000085,-0.0608467,0.0834853 C01 [X(C12H6O12)] 0.0050671 0.0017549 -0.0015793 @ 0.000002783 0.000067744 0.000105349 0.000019493 0.000040484 0.000160226 0.000037760 0.000015050 -0.000034782 -0.000003552 -0.000043244 0.000037242 0.000054813 0.000075253 -0.000155352 -0.000026528 -0.000019393 -0.000064028 -0.000103265 0.000048008 0.000087482 0.000037197 -0.000007516 0.000165910 0.000053317 -0.000107118 -0.000062966 -0.000011452 -0.000078135 -0.000045164 0.000007264 0.000098783 -0.000089143 -0.000090724 -0.000067122 0.000029615 0.000094278 0.000012134 0.000015191 -0.000100880 -0.000178506 0.000089091 0.000018805 0.000092917 -0.000016099 -0.000136441 0.000059268 0.000036757 -0.000098719 0.000023253 -0.000058370 0.000106489 -0.000202394 -0.000014709 0.000103927 -0.000087946 -0.000209397 -0.000038697 -0.000017716 -0.000380486 -0.000108310 0.000111590 0.000100845 0.000061747 0.000170671 0.000005544 -0.000056301 -0.000153630 0.000262934 0.000164850 0.000124364 0.000038387 -0.000021661 0.000002548 -0.000008650 0.000004473 0.000020467 -0.000012599 0.000002763 -0.000019017 -0.000000753 0.000017610 0.000005272 -0.000012275 0.000018026 0.000000415 0.000016619 -0.000009064 0.000013517 0.000013580 336.1211999999999 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,7,2,8,3,9,4,10,5,11,6,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,18.1,20.1,22.1,24.1/rA:30OOOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s14;s15;s16s17;s1s7s13;s2s8s14;s3s9s15;s4s10s16;s5s11s17;s6s12s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000002334 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H6O12)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.1211999999999 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,7,2,8,3,9,4,10,5,11,6,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,18.1,20.1,22.1,24.1/rA:30OOOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s14;s15;s16s17;s1s7s13;s2s8s14;s3s9s15;s4s10s16;s5s11s17;s6s12s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12669.inp" -scrdir="/scratch/" chk=000002334-Freq.chk nprocshared=8 mem=31GB #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 000002334 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 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000374 0.000102 0.016842 0.006688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.487878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.7626990630 252 600 252 87 87 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 30 30 30 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 0 336.1211999999999 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,7,2,8,3,9,4,10,5,11,6,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,18.1,20.1,22.1,24.1/rA:30OOOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s14;s15;s16s17;s1s7s13;s2s8s14;s3s9s15;s4s10s16;s5s11s17;s6s12s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134988 0.000000 2.940867 6.138285 0.000000 6.151209 2.946469 7.215647 0.000000 6.142545 7.218315 5.136654 6.156364 0.000000 7.217286 6.152050 6.153255 5.137526 2.947312 0.000000 2.328074 3.680166 3.528226 5.727400 7.075978 7.219091 0.000000 3.700348 2.328454 5.737251 3.518129 7.212189 7.076003 3.009994 0.000000 3.530887 7.075017 2.328094 7.220776 3.682861 5.730410 5.070766 6.354575 0.000000 7.078257 3.537564 7.210517 2.328146 5.733540 3.685368 6.346385 5.066073 7.410981 0.000000 5.740017 7.207613 3.701882 7.076474 2.328531 3.519145 6.352647 7.417956 3.012815 6.333233 0.000000 7.209426 5.739363 7.076746 3.694207 3.530705 2.328268 7.411807 6.337912 6.342579 3.008039 5.062100 0.000000 2.392092 3.528011 2.970533 4.324026 4.719467 5.043664 2.446441 3.079394 3.566889 4.790463 4.436558 5.136706 0.000000 3.531929 2.391473 4.320934 2.972203 5.041577 4.723180 3.072893 2.446943 4.792136 3.566674 5.138368 4.432569 1.419771 0.000000 2.972085 4.718110 2.391832 5.043945 3.529010 4.324871 3.566781 4.437439 2.446568 5.136733 3.079092 4.788636 1.415100 2.455115 0.000000 4.721810 2.974690 5.040396 2.392480 4.325521 3.532117 4.432436 3.562607 5.139878 2.446004 4.787423 3.075032 2.455209 1.415176 2.835130 0.000000 4.322549 5.040131 3.532621 4.724302 2.391800 2.973228 4.791802 5.139672 3.073736 4.430234 2.446650 3.564074 2.455128 2.834907 1.419935 2.455231 0.000000 5.040979 4.324822 4.721925 3.533660 2.974683 2.392329 5.139328 4.788723 4.432951 3.072192 3.561622 2.446057 2.835048 2.455391 2.455166 1.420246 1.414875 0.000000 1.391043 3.919841 2.879510 5.330507 6.017683 6.513738 1.246417 2.962736 3.985396 6.035166 5.485777 6.619204 1.508111 2.520019 2.547139 3.824767 3.846238 4.342522 0.000000 3.927869 1.391569 5.329208 2.877284 6.510775 6.022073 2.952509 1.246021 6.037634 3.985518 6.621897 5.478289 2.521334 1.508299 3.825626 2.546223 4.342546 3.845930 2.874536 0.000000 2.881358 6.015537 1.391208 6.513813 3.921529 5.332518 3.984763 5.485938 1.246412 6.619059 2.964237 6.032356 2.546589 3.845744 1.507918 4.342426 2.520534 3.824831 2.978094 5.066540 0.000000 6.022255 2.887627 6.508905 1.391100 5.335093 3.923761 5.478245 3.978710 6.623432 1.246271 6.028335 2.957743 3.846364 2.547451 4.342527 1.508167 3.824720 2.520448 5.065978 2.977588 5.849833 0.000000 5.331836 6.508590 3.928999 6.024051 1.391589 2.879058 6.036940 6.623598 2.954252 5.474129 1.246049 3.981269 3.825566 4.342452 2.521383 3.845670 1.508262 2.545879 5.067106 5.850141 2.875513 5.064651 0.000000 6.509415 5.335706 6.022543 3.927277 2.885069 1.391061 6.623228 6.030449 5.478055 2.953001 3.977111 1.246193 4.342602 3.825454 3.846073 2.521127 2.546705 1.508328 5.850095 5.065739 5.065709 2.874155 2.976230 0.000000 0.995577 5.617586 3.435500 6.896955 7.105386 8.168337 2.423698 4.070857 4.259655 7.891674 6.584292 8.179046 3.263619 4.325844 3.907572 5.598832 5.286098 5.997941 1.965241 4.473787 3.661477 6.838277 6.264033 7.478884 0.000000 5.620991 0.995584 6.887282 3.436222 8.168196 7.113535 4.052554 2.424120 7.890110 4.263533 8.178417 6.580049 4.323790 3.263180 5.596615 3.908360 5.997240 5.287134 4.468542 1.965508 6.833722 3.664096 7.478216 6.265627 5.972215 0.000000 3.434036 7.100736 0.995575 8.166617 5.620164 6.900392 4.256050 6.580667 2.423428 8.180196 4.074340 7.890068 3.905636 5.284204 3.263292 5.997407 4.326973 5.599317 3.658649 6.260875 1.965220 7.478395 4.475999 6.839085 3.755298 7.820793 0.000000 7.114232 3.441843 8.165457 0.995561 6.903646 5.620195 6.570630 4.247076 8.189994 2.423933 7.887843 4.065675 5.287177 3.907601 6.000347 3.263924 5.600976 4.327455 6.262369 3.657839 7.482559 1.965301 6.839601 4.473513 7.831172 3.758311 9.125716 0.000000 6.891958 8.167521 5.622784 7.117866 0.995586 3.437000 7.890765 8.182887 4.055722 6.573541 2.424246 4.256620 5.597780 5.998407 4.324663 5.287579 3.263425 3.908216 6.835786 7.480074 4.470394 6.264726 1.965552 3.661560 7.826044 9.126917 5.975267 7.835904 0.000000 8.167062 6.900199 7.116088 5.621243 3.441756 0.995560 8.188517 7.887998 6.573201 4.056527 4.247583 2.424481 6.000202 5.600301 5.287841 4.326459 3.908294 3.263976 7.482593 6.838241 6.264044 4.470613 3.658938 1.965455 9.127381 7.832446 7.834438 5.972478 3.758106 0.000000 C12H6O12 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 0 336.1211999999999 AuxInfo=1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,7,2,8,3,9,4,10,5,11,6,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,15,17,19,21,23)(14,16,18,20,22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,18.1,20.1,22.1,24.1/rA:30OOOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;;;;s13;s13;s14;s15;s16s17;s1s7s13;s2s8s14;s3s9s15;s4s10s16;s5s11s17;s6s12s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2716037 0.2713125 0.1494583 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= 12246 NPrTT= 65502 LenC2= 10550 LenP2D= 34330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1361.38560721345 -1361.46913408261 -0.083526869161 -1361.58199896237 -0.112864879764 -1360.28045697129 1.301541991081 -1361.97798174915 -1.697524777860 -1362.03799627843 -0.060014529282 -1362.04525240764 -0.007256129209 -1362.04538242059 -0.000130012943 -1362.04539809365 -0.000015673067 -1362.04540983052 -0.000011736869 -1362.04541145615 -0.000001625632 -1362.04556383060 -0.000152374444 -1362.04556411417 -0.000000283574 -1362.04556392353 0.000000190636 -1362.04556421023 -0.000000286697 -1362.04556421781 -0.000000007580 -1362.04556421795 -0.000000000140 -1362.04556421800 -0.000000000046 -1362.04556421803 -0.000000000037 -1362.04556422 19 1.356448677292e+03 -7.542444032569e+03 2.652187091996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429451. IVT= 213058 IEndB= 213058 NGot= 4160749568 MDV= 3652417130 LenX= 3652417130 LenY= 3652353185 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225643. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.54D-14 1.08D-09 XBig12= 4.27D+02 5.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.54D-14 1.08D-09 XBig12= 2.79D+02 2.78D+00. 90 vectors produced by pass 2 Test12= 1.54D-14 1.08D-09 XBig12= 1.27D+00 1.03D-01. 90 vectors produced by pass 3 Test12= 1.54D-14 1.08D-09 XBig12= 2.18D-03 5.47D-03. 90 vectors produced by pass 4 Test12= 1.54D-14 1.08D-09 XBig12= 6.27D-07 6.69D-05. 30 vectors produced by pass 5 Test12= 1.54D-14 1.08D-09 XBig12= 1.08D-10 6.56D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.08D-09 XBig12= 5.00D-14 1.99D-08. 2 vectors produced by pass 7 Test12= 1.54D-14 1.08D-09 XBig12= 3.03D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 485 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.756 0.024 208.561 0.033 0.005 109.469 390.928 0.194 389.961 0.216 0.069 266.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2188.800S 2017-04-10T17:44:47.000+02:00 -18.83625 -18.83620 -18.83619 -18.83615 -18.83593 -18.83589 -18.79397 -18.79397 -18.79392 -18.79388 -18.79385 -18.79382 -10.07038 -10.07036 -10.07035 -10.07031 -10.07023 -10.07021 -9.98847 -9.98837 -9.98834 -9.98806 -9.98803 -9.98790 -1.04934 -1.04719 -1.04700 -1.04249 -1.04231 -1.04026 -0.96797 -0.96747 -0.96736 -0.96443 -0.96435 -0.96417 -0.86026 -0.77939 -0.77936 -0.68689 -0.68675 -0.64864 -0.63979 -0.60107 -0.60090 -0.56574 -0.56551 -0.54171 -0.51263 -0.49810 -0.48345 -0.48335 -0.45312 -0.45294 -0.44274 -0.43848 -0.43831 -0.43401 -0.42803 -0.42798 -0.41654 -0.41650 -0.41425 -0.40902 -0.40707 -0.40685 -0.37196 -0.36748 -0.36353 -0.36349 -0.36085 -0.35433 -0.35428 -0.30916 -0.30449 -0.30426 -0.29989 -0.29983 -0.29193 -0.29111 -0.29108 -0.26797 -0.26410 -0.26403 -0.26161 -0.25238 -0.25225 -0.13275 -0.13219 -0.08432 -0.07482 -0.07460 -0.07458 -0.04655 -0.04594 0.00199 0.01968 0.01977 0.03036 0.03052 0.03061 0.05240 0.09079 0.11695 0.11706 0.13235 0.13771 0.13782 0.14943 0.14966 0.15711 0.19270 0.20136 0.20156 0.21118 0.21124 0.23123 0.24080 0.24113 0.24171 0.24891 0.25787 0.25796 0.27628 0.27656 0.29121 0.30106 0.31481 0.31524 0.32381 0.32449 0.32570 0.33824 0.34615 0.34679 0.36961 0.36970 0.39511 0.39541 0.40563 0.40677 0.40730 0.40753 0.41940 0.43785 0.43801 0.43920 0.44074 0.45796 0.45804 0.48974 0.48994 0.49933 0.50733 0.50775 0.56095 0.56174 0.56955 0.56966 0.57401 0.59368 0.59381 0.59467 0.60483 0.62002 0.64319 0.64339 0.64610 0.65423 0.65433 0.66436 0.66483 0.68714 0.69670 0.71509 0.71585 0.74183 0.75103 0.75130 0.77374 0.77391 0.78613 0.78683 0.79864 0.81924 0.81956 0.82992 0.83395 0.83417 0.86803 0.86840 0.87788 0.87966 0.89992 0.90019 0.92965 0.93067 0.94699 0.99972 0.99998 1.00276 1.01879 1.01926 1.05114 1.09031 1.09064 1.10636 1.12311 1.12425 1.12873 1.15160 1.15188 1.19291 1.21088 1.21156 1.30294 1.54320 1.58642 1.58751 1.60593 1.60814 1.60966 1.61087 1.66612 1.66627 1.75965 1.76012 1.81792 22.18114 22.45034 22.45052 22.47189 22.50279 22.50290 22.52343 22.57115 22.57121 22.68638 22.68716 22.82118 41.40259 41.42202 41.42234 41.44840 41.44883 41.45250 41.48307 41.51060 41.51072 41.54163 41.54176 41.55933 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 O O O O O O O O O O O O C C C C C C C C C C C C H H H H H H -0.404007 -0.403869 -0.404046 -0.403939 -0.403844 -0.403828 -0.201511 -0.200883 -0.201444 -0.201335 -0.200766 -0.201099 0.122223 0.124215 0.121998 0.121421 0.124101 0.122399 0.088007 0.087312 0.087936 0.087995 0.087121 0.087655 0.394770 0.394538 0.394731 0.394801 0.394566 0.394780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O O O O O O C C C C C C C C C C C C -0.009237 -0.009331 -0.009315 -0.009138 -0.009278 -0.009048 -0.201511 -0.200883 -0.201444 -0.201335 -0.200766 -0.201099 0.122223 0.124215 0.121998 0.121421 0.124101 0.122399 0.088007 0.087312 0.087936 0.087995 0.087121 0.087655 0.00000 -4.27410135e-03 3.24227499e-03 1.63521777e-03 2.08755735e+02 2.41067671e-02 2.08561336e+02 3.34725247e-02 5.13967319e-03 1.09468722e+02 -2.1737 -0.0008 -0.0008 -0.0006 3.2420 5.0160 19.2763 32.7549 34.2852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1738 32.7452 34.2803 69.3806 70.9820 71.5931 94.1739 94.5369 94.9046 140.0099 154.9218 154.9648 156.4904 156.8536 164.3263 191.2008 192.0853 255.9158 256.0244 279.1943 290.5743 302.5669 304.2872 305.0718 360.0552 415.8804 416.4613 527.8719 542.3494 544.6591 553.5240 553.8277 578.4666 584.1073 585.8995 593.7595 594.4471 598.8020 632.7938 634.9071 661.9398 662.4034 686.8761 687.4529 692.9185 767.7840 768.1332 799.6482 799.7121 828.9022 887.4416 916.9599 917.5686 1015.3034 1041.1497 1047.4647 1048.4233 1079.8359 1080.6267 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