Gaussian 09 GINC-KIMIK2035 CBGUSER 000102959 EM64L-G09RevD.01 30-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 172.09389999999996 0 1 AuxInfo=1/0/N:11,9,12,8,7,6,10,5,13,2,1,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s8;s9;s10s11;s3s4s7;s5;s7;s7;s8;s9;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3491.inp" -scrdir="/scratch/" chk=000102959.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 000102959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 5 21 10 22 13 23 13 6 7 14 8 9 13 15 16 10 17 11 18 12 12 19 20 1.4348 0.9721 1.3612 0.9726 1.3564 0.981 1.2241 1.4913 1.5377 1.097 1.3948 1.395 1.5096 1.0966 1.0954 1.3949 1.0868 1.3951 1.0867 1.3949 1.3948 1.0861 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 13 1 1 1 6 6 7 5 5 8 5 5 5 13 13 15 6 6 10 6 6 11 2 2 8 9 9 12 10 10 11 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 23 6 7 14 7 14 14 8 9 9 13 15 16 15 16 16 10 17 17 11 18 18 8 12 12 12 19 19 11 20 20 4 7 7 107.756 108.8994 111.9189 109.1035 108.9223 106.6369 112.2764 110.1221 109.6103 120.0341 119.9653 120.0005 111.8764 110.1637 111.1329 106.6547 108.2248 108.6281 120.0062 120.9552 119.0332 119.9919 120.9156 119.0925 120.0132 119.9878 119.999 120.0043 119.9974 119.9982 119.9981 120.7223 119.2796 123.4356 112.5666 123.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 23 23 1 1 7 7 14 14 1 1 1 6 6 6 14 14 14 5 5 9 9 5 5 8 8 5 5 15 15 16 16 6 6 17 17 6 6 18 18 2 2 8 8 9 9 19 19 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 10 10 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 14 8 12 4 7 8 9 8 9 8 9 13 15 16 13 15 16 13 15 16 10 17 10 17 11 18 11 18 3 4 3 4 3 4 2 12 2 12 12 19 12 19 11 20 11 20 10 20 10 20 170.3023 -66.822 51.3898 179.9932 -0.0128 0.2453 179.5458 63.8649 -116.0644 -56.9821 123.0886 -179.418 0.6527 60.3068 -58.1469 -178.5945 -178.7419 62.8044 -57.6433 -56.0165 -174.4703 65.0821 -179.9323 -0.7898 -0.003 179.1395 179.9216 -0.0482 -0.0077 -179.9776 -152.5334 26.7625 -32.0138 147.282 84.6991 -96.0051 179.9969 0.0028 0.8379 -179.1562 0.0187 -179.9911 179.9891 -0.0207 -179.9859 0.0081 0.0081 -179.9978 -0.0189 179.987 179.9909 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4472 LenP2D= 15500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.80D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00137 0.00619 0.01423 0.01544 0.01979 0.02156 0.02156 0.02157 0.02160 0.02162 0.02168 0.02184 0.02204 0.02282 0.03741 0.04446 0.04994 0.05602 0.06231 0.08121 0.09139 0.13190 0.15025 0.15876 0.15999 0.16009 0.16052 0.16364 0.17199 0.18471 0.19807 0.21662 0.22368 0.23316 0.23650 0.24390 0.24768 0.25992 0.26365 0.30981 0.33638 0.34003 0.34103 0.34304 0.35186 0.35206 0.35280 0.35361 0.40250 0.41265 0.42431 0.42594 0.45957 0.46204 0.46474 0.47031 0.49305 0.51354 0.52708 0.52915 0.54279 0.89562 RFO step: Lambda=-2.36090482D-07. 1 2 3 0.00162015 0.00000162 0.00000000 0.00000129 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.76038 1.88375 2.65933 1.86980 2.63120 1.88355 2.37824 2.88104 2.94520 2.10321 2.66331 2.68315 2.86027 2.09355 2.08551 2.67048 2.06382 2.66568 2.07279 2.67466 2.67101 2.07023 2.07480 1.86779 1.93398 1.91415 1.89820 1.92909 1.92250 1.92364 1.90428 1.88608 2.09918 2.08931 2.09444 1.95610 1.89403 1.94874 1.88883 1.90858 1.86427 2.08653 2.09601 2.10043 2.09296 2.09942 2.09069 2.03377 2.13755 2.11187 2.10398 2.09452 2.08466 2.07658 2.10623 2.10035 2.12137 1.96070 2.20110 -3.13914 -1.02514 1.05787 -3.12968 0.01014 -0.02957 3.10704 0.28801 -2.87781 -1.82932 1.28804 2.38551 -0.78031 1.04885 -1.03602 -3.08621 -3.13551 1.06280 -0.98738 -1.05604 -3.14091 1.09209 3.11357 -0.05087 -0.00372 3.11503 -3.11376 0.04390 0.00367 -3.12186 2.78894 -0.35790 -1.40633 1.73001 0.61831 -2.52853 3.13972 -0.00014 0.02103 -3.11882 0.00026 -3.13484 3.12587 -0.00924 -3.13574 -0.00155 0.00401 3.13820 -0.00406 -3.13827 3.13109 -0.00313 -0.00002 0.00001 -0.00010 0.00001 0.00009 0.00002 -0.00012 0.00006 -0.00003 -0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00001 0.00005 -0.00007 0.00000 0.00000 -0.00007 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00010 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00004 0.00004 -0.00005 -0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00003 0.00003 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00009 0.00000 -0.00008 -0.00014 -0.00003 -0.00001 0.00008 -0.00011 0.00003 0.00011 -0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00014 0.00003 0.00012 -0.00004 0.00005 0.00013 -0.00036 0.00006 0.00015 -0.00011 0.00005 0.00004 0.00036 -0.00033 0.00028 -0.00025 0.00006 -0.00017 -0.00001 -0.00005 0.00005 -0.00003 -0.00001 0.00003 0.00007 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00005 -0.00007 -0.00004 -0.00010 0.00015 0.00118 0.00074 0.00105 0.00036 0.00035 -0.00040 -0.00053 0.00142 0.00048 0.00160 0.00066 0.00158 0.00065 0.00012 0.00042 0.00067 -0.00013 0.00017 0.00042 -0.00017 0.00013 0.00038 -0.00084 -0.00118 0.00009 -0.00025 0.00093 0.00090 0.00000 -0.00004 -0.00156 -0.00169 -0.00190 -0.00204 -0.00221 -0.00235 -0.00010 -0.00009 0.00024 0.00025 -0.00009 0.00007 -0.00006 0.00010 0.00001 0.00000 -0.00001 -0.00002 0.00010 0.00011 -0.00006 -0.00005 0.00002 0.00005 -0.00013 0.00002 0.00018 0.00001 -0.00010 0.00031 -0.00015 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00008 -0.00002 0.00007 0.00002 0.00008 -0.00013 0.00002 -0.00001 -0.00003 -0.00013 -0.00020 0.00029 0.00006 -0.00015 -0.00023 -0.00001 0.00003 0.00007 -0.00015 0.00007 -0.00004 0.00058 -0.00036 0.00003 -0.00011 -0.00009 -0.00007 -0.00022 0.00029 -0.00005 0.00005 -0.00001 -0.00004 -0.00002 0.00006 0.00001 -0.00004 0.00002 -0.00003 -0.00016 0.00019 0.00016 -0.00017 0.00002 0.00000 -0.00006 -0.00008 0.00083 0.00106 0.00011 0.00037 -0.00186 -0.00213 -0.00198 -0.00225 -0.00188 -0.00215 -0.00051 -0.00090 -0.00094 -0.00026 -0.00065 -0.00069 -0.00038 -0.00077 -0.00082 -0.00035 -0.00031 -0.00008 -0.00004 0.00031 0.00055 0.00004 0.00028 -0.00044 -0.00016 0.00028 0.00055 0.00013 0.00041 0.00018 -0.00005 0.00014 -0.00009 0.00013 -0.00007 -0.00012 -0.00031 -0.00003 0.00004 0.00022 0.00029 -0.00025 -0.00032 -0.00006 -0.00013 0.00000 0.00003 -0.00011 0.00001 0.00027 0.00001 -0.00018 0.00017 -0.00018 -0.00005 0.00005 -0.00014 0.00000 0.00008 -0.00004 -0.00013 0.00000 0.00010 0.00001 0.00011 -0.00014 0.00001 -0.00001 -0.00018 -0.00010 -0.00008 0.00025 0.00012 -0.00003 -0.00059 0.00005 0.00019 -0.00004 -0.00010 0.00011 0.00032 0.00025 -0.00007 -0.00021 -0.00005 -0.00026 -0.00008 -0.00027 0.00034 -0.00007 0.00004 0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00012 0.00012 0.00011 -0.00027 0.00016 0.00118 0.00068 0.00097 0.00119 0.00141 -0.00029 -0.00016 -0.00045 -0.00165 -0.00038 -0.00159 -0.00030 -0.00150 -0.00039 -0.00049 -0.00028 -0.00038 -0.00048 -0.00027 -0.00055 -0.00064 -0.00043 -0.00119 -0.00149 0.00002 -0.00028 0.00124 0.00145 0.00004 0.00025 -0.00199 -0.00185 -0.00162 -0.00148 -0.00208 -0.00194 0.00008 -0.00014 0.00038 0.00016 0.00003 0.00000 -0.00018 -0.00021 -0.00002 0.00004 0.00021 0.00027 -0.00015 -0.00021 -0.00012 -0.00018 2.76038 1.88377 2.65921 1.86981 2.63147 1.88356 2.37805 2.88121 2.94502 2.10316 2.66335 2.68301 2.86026 2.09363 2.08546 2.67035 2.06382 2.66577 2.07280 2.67477 2.67087 2.07024 2.07479 1.86761 1.93389 1.91407 1.89845 1.92920 1.92247 1.92305 1.90433 1.88626 2.09914 2.08922 2.09455 1.95642 1.89428 1.94866 1.88862 1.90853 1.86401 2.08645 2.09574 2.10077 2.09289 2.09947 2.09072 2.03380 2.13750 2.11189 2.10400 2.09448 2.08469 2.07658 2.10611 2.10047 2.12149 1.96042 2.20127 -3.13797 -1.02446 1.05884 -3.12850 0.01155 -0.02986 3.10689 0.28757 -2.87946 -1.82970 1.28645 2.38522 -0.78181 1.04846 -1.03651 -3.08649 -3.13590 1.06232 -0.98765 -1.05659 -3.14155 1.09165 3.11238 -0.05236 -0.00370 3.11474 -3.11252 0.04535 0.00370 -3.12161 2.78695 -0.35975 -1.40795 1.72853 0.61623 -2.53048 3.13979 -0.00028 0.02142 -3.11866 0.00030 -3.13484 3.12570 -0.00945 -3.13576 -0.00151 0.00422 3.13848 -0.00421 -3.13849 3.13097 -0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.006978 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.023286e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 5 21 10 22 13 23 13 6 7 14 8 9 13 15 16 10 17 11 18 12 12 19 20 1.4607 0.9968 1.4073 0.9895 1.3924 0.9967 1.2585 1.5246 1.5585 1.113 1.4094 1.4199 1.5136 1.1079 1.1036 1.4132 1.0921 1.4106 1.0969 1.4154 1.4134 1.0955 1.0979 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 13 1 1 1 6 6 7 5 5 8 5 5 5 13 13 15 6 6 10 6 6 11 2 2 8 9 9 12 10 10 11 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 23 6 7 14 7 14 14 8 9 9 13 15 16 15 16 16 10 17 17 11 18 18 8 12 12 12 19 19 11 20 20 4 7 7 107.0164 110.809 109.6726 108.7589 110.5286 110.1511 110.2167 109.107 108.0642 120.2743 119.7088 120.0023 112.076 108.5198 111.6545 108.2222 109.3535 106.8146 119.5491 120.0923 120.3456 119.9178 120.288 119.7878 116.5262 122.4725 121.0012 120.5494 120.0073 119.4422 118.9795 120.678 120.3412 121.5458 112.3396 126.114 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 21 21 21 22 22 23 23 1 1 7 7 14 14 1 1 1 6 6 6 14 14 14 5 5 9 9 5 5 8 8 5 5 15 15 16 16 6 6 17 17 6 6 18 18 2 2 8 8 9 9 19 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 10 10 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 14 8 12 4 7 8 9 8 9 8 9 13 15 16 13 15 16 13 15 16 10 17 10 17 11 18 11 18 3 4 3 4 3 4 2 12 2 12 12 19 12 19 11 20 11 20 10 20 10 -179.8596 -58.7364 60.6113 -179.3177 0.5812 -1.6941 178.0205 16.5019 -164.8866 -104.8124 73.7991 136.6799 -44.7086 60.0946 -59.3597 -176.8267 -179.6515 60.8941 -56.5728 -60.5067 -179.961 62.572 178.3945 -2.9148 -0.2129 178.4778 -178.4052 2.5153 0.2101 -178.8694 159.7947 -20.5063 -80.5765 99.1224 35.4267 -144.8744 179.8924 -0.008 1.2051 -178.6954 0.0152 -179.6133 179.0993 -0.5292 -179.6645 -0.0886 0.2299 179.8059 -0.2324 -179.8099 179.3982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:11,9,12,8,7,6,10,5,13,2,1,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s8;s9;s10s11;s3s4s7;s5;s7;s7;s8;s9;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.205564 0.000000 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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 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 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 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 1.13230 0.85948 0.94254 0.91421 1.08800 1.32657 1.04732 0.30903 0.50982 0.31402 1.13223 0.85949 0.94716 0.88167 1.04215 1.13814 1.30542 0.22703 0.36877 0.51263 1.13230 0.85942 0.95432 0.86468 1.04735 1.17084 1.25705 0.23101 0.37490 0.49074 1.13247 0.85922 0.97255 0.84241 1.26908 1.10937 1.02467 0.38988 0.27466 0.35977 1.17435 0.81398 0.74030 0.63101 0.91332 0.94317 0.73310 0.12057 0.19472 0.00750 1.17433 0.81391 0.76112 0.33407 0.90671 0.92405 0.78788 -0.19287 -0.32053 0.17735 1.17421 0.81410 0.73181 0.62626 0.84276 0.93812 0.93002 0.08481 0.17104 0.22405 1.17426 0.81399 0.74664 0.54047 0.91162 0.94201 0.81001 0.12907 0.19804 0.23032 1.17432 0.81404 0.74853 0.55272 0.92072 0.92795 0.79758 0.13726 0.20046 0.24822 1.17438 0.81395 0.77812 0.26813 0.94020 0.80883 0.81898 -0.08779 -0.00964 0.17584 1.17438 0.81410 0.75694 0.49654 0.92823 0.92588 0.76906 0.02464 0.07207 0.22915 1.17428 0.81410 0.74537 0.53625 0.92256 0.91461 0.82272 0.16599 0.09096 0.26307 1.17461 0.81395 0.81017 0.21410 0.92391 0.80529 0.72781 0.12614 0.07516 0.16868 0.52139 0.23842 0.50922 0.22295 0.50855 0.22291 0.51475 0.22019 0.52003 0.23782 0.52038 0.24882 0.51882 0.25970 0.49483 0.14918 0.49357 0.15078 0.47756 0.14019 -0.5323 0.0756 -2.1991 2.2639 -50.9810 -77.5034 -80.1771 6.0259 2.4553 1.1143 18.5729 -7.9496 -10.6233 6.0259 2.4553 1.1143 -25.9157 -19.7515 -2.0637 -9.2307 51.0363 -10.2944 12.2761 -1.0485 -1.8337 0.9053 -2147.2869 -619.5571 -256.3399 101.3741 7.1181 19.3509 7.1501 -4.2900 -5.1370 -591.6781 -540.1949 -150.5371 0.7420 20.9939 -12.5991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,9,12,8,7,6,10,5,13,2,1,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s8;s9;s10s11;s3s4s7;s5;s7;s7;s8;s9;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911108 0.000000 4.347622 8.111298 0.000000 2.819894 7.496698 2.314323 0.000000 1.460730 4.942547 3.760995 2.905300 0.000000 2.427019 3.696696 4.920354 4.402376 1.524581 0.000000 2.481824 5.764448 2.414898 2.473909 1.558534 2.528954 0.000000 2.735402 2.398685 5.894168 5.206613 2.545018 1.409360 3.496271 0.000000 3.742537 4.222218 5.383855 5.284516 2.546755 1.419860 3.210725 2.450211 0.000000 4.141524 1.407256 7.068772 6.581963 3.840039 2.438800 4.680142 1.413157 2.816269 0.000000 4.863949 3.745586 6.652069 6.643816 3.843644 2.450251 4.473862 2.828148 1.410615 2.437127 0.000000 5.036621 2.474350 7.409924 7.212902 4.361489 2.837234 5.092801 2.461840 2.452442 1.415371 1.413437 0.000000 2.982133 7.097773 1.392371 1.258508 2.548168 3.882320 1.513589 4.806355 4.589176 6.086950 5.918660 6.571724 0.000000 2.119569 5.708591 3.929903 2.972686 1.112973 2.161921 2.177953 3.347671 2.739486 4.530746 4.106365 4.848091 2.781890 0.000000 2.716511 5.359423 2.833849 3.041293 2.180197 2.761982 1.107861 3.332208 3.586523 4.443996 4.638732 5.007328 2.137058 3.087664 0.000000 3.444705 6.093586 2.521605 3.274067 2.217287 2.774037 1.103603 3.917152 2.938597 4.885250 4.148666 4.993582 2.148492 2.551867 1.775572 0.000000 2.348415 2.612760 5.958268 4.987533 2.751366 2.173137 3.685317 1.092126 3.440969 2.179264 3.920090 3.450154 4.782461 3.645470 3.388058 4.359415 0.000000 4.135417 5.318903 5.023924 5.128623 2.755001 2.188626 3.188225 3.445128 1.096874 3.913039 2.174924 3.443123 4.384248 2.594041 3.818129 2.660335 4.349286 0.000000 5.849861 4.639935 7.230752 7.420046 4.721321 3.443909 5.230812 3.923646 2.176166 3.429712 1.095521 2.172611 6.631972 4.831769 5.467196 4.718905 5.015533 2.503429 0.000000 6.100808 2.741885 8.433648 8.305650 5.459409 3.935165 6.150569 3.457584 3.447501 2.189625 2.184286 1.097935 7.641924 5.925254 6.013148 5.995246 4.358618 4.349110 2.506565 0.000000 0.996835 5.886990 3.945818 2.040372 1.994907 3.282445 2.623014 3.721754 4.496907 5.131715 5.716883 5.991728 2.568491 2.363201 2.973331 3.646939 3.296214 4.708745 6.654057 7.066791 0.000000 5.850099 0.989455 8.906936 8.405518 5.770965 4.420768 6.560412 3.241060 4.695387 1.987137 3.933728 2.533034 7.947139 6.483112 6.162548 6.778626 3.584543 5.777264 4.657424 2.377226 6.834749 0.000000 4.887071 8.953344 0.996732 2.390283 4.489812 5.767138 3.282081 6.716451 6.287589 7.946784 7.589886 8.343060 1.966361 4.561482 3.689054 3.484851 6.687556 5.896769 8.173076 9.381498 4.309126 9.781068 0.000000 1.7870146 0.3681176 0.3308924 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4456 LenP2D= 15369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.92D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.753800772976 -648.757045197639 -0.003244424664 -648.958662534902 -0.201617337263 -648.935231894525 0.023430640377 -649.036967129132 -0.101735234607 -649.045634072592 -0.008666943460 -649.045896723000 -0.000262650408 -649.045989023732 -0.000092300733 -649.045994286300 -0.000005262568 -649.046024536145 -0.000030249845 -649.046024594612 -0.000000058466 -649.046024689078 -0.000000094466 -649.046024736539 -0.000000047461 -649.046024749166 -0.000000012628 -649.046024750374 -0.000000001208 -649.046024750402 -0.000000000028 -649.046024750427 -0.000000000025 -649.046024750 17 6.469461323173e+02 -3.055703439801e+03 9.917797186845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09435117e-01 2.97258548e-02 -8.65192131e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013075458 0.012934708 0.023676822 0.001929909 0.030683305 0.006942785 0.001582936 0.026107754 -0.008625642 0.025623500 -0.039222992 0.017372187 0.011161869 -0.005541616 -0.010702476 0.003076461 0.000439304 0.000350729 0.002446961 0.006409495 -0.000213883 0.003713076 0.012866439 0.003149478 0.000620035 -0.012611794 -0.003339925 0.007345869 -0.015250983 -0.001632449 -0.004960513 -0.005419731 -0.002388244 -0.009370777 -0.010648462 -0.004148907 -0.031441716 0.009241478 -0.008213925 0.000737311 -0.007245808 -0.009426401 -0.004536819 0.004072469 -0.002047452 -0.002579539 0.000154220 -0.007166154 0.001893716 0.004194919 0.002324484 0.004628211 -0.004606895 0.000302834 -0.003807403 -0.004671201 -0.001600474 -0.008492589 0.001804610 -0.001048163 0.016783203 -0.005472853 0.006533914 -0.015614733 0.004235086 -0.001676831 0.012336490 -0.002451454 0.001577691 0.039222992 0.011260091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.061952052232 -649.062276307755 -0.000324255523 -649.062274839968 0.000001467787 -649.062277420092 -0.000002580124 -649.062265227039 0.000012193053 -649.062264997280 0.000000229760 -649.062265366776 -0.000000369497 -649.062265374345 -0.000000007569 -649.062265394018 -0.000000019673 -649.062265394950 -0.000000000933 -649.062265394972 -0.000000000022 -649.062265394980 -0.000000000007 -649.062265395 12 6.460522809996e+02 -3.032775152952e+03 9.809333746230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831584 -18.790416 -18.790101 -18.751912 -10.060430 -9.967513 -9.967136 -9.929939 -9.917321 -9.911590 -9.909141 -9.903122 -9.896422 -1.039303 -0.967821 -0.958746 -0.925916 -0.778838 -0.731116 -0.686692 -0.673436 -0.616413 -0.569449 -0.550184 -0.539531 -0.483727 -0.465553 -0.459253 -0.446119 -0.433417 -0.424960 -0.405515 -0.397138 -0.382167 -0.374946 -0.356503 -0.351294 -0.346654 -0.333295 -0.319356 -0.297752 -0.293511 -0.288664 -0.283124 -0.251881 -0.226534 -0.217619 -0.195924 -0.072860 -0.038531 -0.028263 0.023382 0.034178 0.070877 0.089295 0.094674 0.095602 0.111673 0.123608 0.132247 0.149196 0.155036 0.161324 0.163980 0.181550 0.194741 0.198713 0.204028 0.221964 0.245665 0.262409 0.269277 0.284496 0.286121 0.301516 0.302538 0.316583 0.333699 0.338377 0.347268 0.359192 0.365329 0.378684 0.388329 0.396009 0.401448 0.413379 0.416961 0.424210 0.430461 0.446022 0.464965 0.491096 0.503981 0.516372 0.529487 0.535041 0.573803 0.594272 0.613899 0.623253 0.642766 0.653626 0.667947 0.691968 0.713281 0.717245 0.728825 0.742356 0.774395 0.798165 0.818469 0.837006 0.864526 0.887857 0.907555 0.920065 0.929068 0.965485 0.994213 0.999821 1.024219 1.028694 1.059175 1.087807 1.142221 1.151995 1.176070 1.227332 1.254784 1.317572 1.362894 1.461712 1.534829 1.666405 1.713113 1.731214 22.282790 22.383310 22.530280 22.547250 22.599853 22.634041 22.654976 22.698496 22.779096 41.428805 41.501049 41.520250 41.537438 29.115923 29.116959 29.117286 29.118028 15.958056 15.959822 15.957096 15.954669 15.954738 15.956028 15.954983 15.954913 15.953375 2.509146 2.581015 2.813358 2.533132 1.558142 1.607047 1.637887 1.720352 1.742263 1.762482 1.642572 1.596379 1.385335 1.506575 1.726426 1.285900 2.166448 1.522995 1.594636 1.419928 1.509043 1.427905 1.537600 1.858218 1.498899 1.670346 1.756914 2.367827 1.868714 1.634850 1.977829 2.451189 1.483753 1.930171 1.668990 2.270950 1.453343 1.587254 1.574325 1.475022 1.856862 1.572631 1.612524 1.458585 1.290872 1.568383 1.847377 1.451302 1.491723 1.951617 1.821622 1.604828 1.452643 1.701664 1.736853 1.260004 1.548275 1.405625 1.431076 1.444537 1.602894 1.411533 1.573178 1.452869 1.818776 1.834256 1.652012 1.926759 1.653276 1.644106 2.034710 2.025073 2.031786 2.066393 1.925853 1.975426 1.769819 1.937389 2.865109 1.961743 2.337326 1.801598 1.965306 2.114922 2.315210 2.478698 2.729164 3.203391 2.307399 2.382286 2.188532 2.568710 2.785160 2.492529 2.522323 2.705723 2.411949 2.647117 2.694970 2.939673 2.970148 3.069452 2.873227 2.798767 2.979050 2.812636 2.893337 2.737319 3.019621 2.850880 2.806444 3.067781 2.602002 2.712953 2.736826 2.715566 2.842381 2.736764 2.842743 2.928685 4.839848 5.142571 5.020289 4.991043 57.408967 57.402855 57.409800 57.408565 57.404960 57.383286 57.388653 57.398330 57.382983 105.855180 105.844241 105.845694 105.847223 6.460522809996D+02 PT1569.500S 2017-07-30T09:19:17.000+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 O O O O C C C C C C C C C H H H H H H H H H H -0.443303 -0.414695 -0.382610 -0.234093 -0.272016 0.633996 -0.537195 -0.496424 -0.521814 0.318976 -0.190985 -0.449920 0.160174 0.240186 0.267828 0.268541 0.265054 0.242150 0.230798 0.221474 0.355984 0.355648 0.382246 0.00000 -9.96751 -9.96714 -9.92994 -9.91732 -9.91159 -9.90914 -9.90312 -9.89642 -1.03930 -0.96782 -0.95875 -0.92592 -0.77884 -0.73112 -0.68669 -0.67344 -0.61641 -0.56945 -0.55018 -0.53953 -0.48373 -0.46555 -0.45925 -0.44612 -0.43342 -0.42496 -0.40552 -0.39714 -0.38217 -0.37495 -0.35650 -0.35129 -0.34665 -0.33329 -0.31936 -0.29775 -0.29351 -0.28866 -0.28312 -0.25188 -0.22653 -0.21762 -0.19592 -0.07286 -0.03853 -0.02826 0.02338 0.03418 0.07088 0.08929 0.09467 0.09560 0.11167 0.12361 0.13225 0.14920 0.15504 0.16132 0.16398 0.18155 0.19474 0.19871 0.20403 0.22196 0.24566 0.26241 0.26928 0.28450 0.28612 0.30152 0.30254 0.31658 0.33370 0.33838 0.34727 0.35919 0.36533 0.37868 0.38833 0.39601 0.40145 0.41338 0.41696 0.42421 0.43046 0.44602 0.46497 0.49110 0.50398 0.51637 0.52949 0.53504 0.57380 0.59427 0.61390 0.62325 0.64277 0.65363 0.66795 0.69197 0.71328 0.71725 0.72883 0.74236 0.77440 0.79817 0.81847 0.83701 0.86453 0.88786 0.90756 0.92006 0.92907 0.96548 0.99421 0.99982 1.02422 1.02869 1.05918 1.08781 1.14222 1.15200 1.17607 1.22733 1.25478 1.31757 1.36289 1.46171 1.53483 1.66641 1.71311 1.73121 22.28279 22.38331 22.53028 22.54725 22.59985 22.63404 22.65498 22.69850 22.77910 41.42880 41.50105 41.52025 41.53744 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83158 -18.79042 -18.79010 -18.75191 -10.06043 -9.96751 -9.96714 -9.92994 -9.91732 -9.91159 -9.90914 -9.90312 -9.89642 -1.03930 -0.96782 -0.95875 -0.92592 -0.77884 -0.73112 -0.68669 -0.67344 -0.61641 -0.56945 -0.55018 -0.53953 -0.48373 -0.46555 -0.45925 -0.44612 -0.43342 -0.42496 -0.40552 -0.39714 -0.38217 -0.37495 -0.35650 -0.35129 -0.34665 -0.33329 -0.31936 -0.29775 -0.29351 -0.28866 -0.28312 -0.25188 -0.22653 -0.21762 -0.19592 -0.07286 -0.03853 -0.02826 0.02338 0.03418 0.07088 0.08929 0.09467 0.09560 0.11167 0.12361 0.13225 0.14920 0.15504 0.16132 0.16398 0.18155 0.19474 0.19871 0.20403 0.22196 0.24566 0.26241 0.26928 0.28450 0.28612 0.30152 0.30254 0.31658 0.33370 0.33838 0.34727 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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 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 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 1.13233 0.85948 0.94094 0.92780 1.09987 1.23469 1.11022 0.33228 0.46534 0.37549 1.13232 0.85943 0.94930 0.90013 1.02014 1.18000 1.25188 0.22903 0.43139 0.48277 1.13238 0.85935 0.95683 0.88635 1.02107 1.26076 1.16197 0.22624 0.50856 0.38703 1.13253 0.85919 0.97389 0.86129 1.26612 1.02877 1.08317 0.41618 0.38440 0.25928 1.17443 0.81404 0.73768 0.62833 0.90081 0.88364 0.76609 0.10788 0.13443 0.04631 1.17440 0.81394 0.75742 0.40040 0.88762 0.86515 0.83166 -0.16721 -0.06891 0.03655 1.17425 0.81413 0.73043 0.63857 0.83478 0.94002 0.91801 0.07747 0.24143 0.15776 1.17431 0.81402 0.74691 0.57788 0.89177 0.88565 0.86002 0.09069 0.23760 0.23182 1.17434 0.81411 0.74559 0.54886 0.91077 0.87544 0.84216 0.13853 0.19384 0.19794 1.17448 0.81399 0.77623 0.31409 0.89210 0.79513 0.83533 -0.04481 0.04694 0.07966 1.17442 0.81414 0.75625 0.51168 0.90840 0.86402 0.82990 -0.00181 0.14052 0.19696 1.17432 0.81416 0.74386 0.54768 0.91884 0.86920 0.84655 0.17146 0.13987 0.18705 1.17473 0.81395 0.81467 0.23575 0.90771 0.69507 0.80574 0.10865 0.17613 0.05179 0.51371 0.26906 0.50023 0.21655 0.50578 0.22769 0.50544 0.18595 0.51603 0.25433 0.51614 0.25998 0.51323 0.26709 0.47134 0.15384 0.48554 0.16222 0.47086 0.14623 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 O O O O C C C C C C C C C H H H H H H H H H H -0.478448 -0.436390 -0.400542 -0.264805 -0.193634 0.468975 -0.526848 -0.510667 -0.441587 0.316851 -0.194481 -0.412986 0.215816 0.217233 0.283218 0.266523 0.308615 0.229634 0.223881 0.219675 0.374822 0.352238 0.382910 0.00000 4.36809288e-02 -4.88560853e-01 -1.30658140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1110 -1.2418 -3.3210 3.5473 -51.5515 -75.7935 -83.1148 -0.3681 -0.8067 0.1868 18.6018 -5.6403 -12.9615 -0.3681 -0.8067 0.1868 -21.7290 -14.0164 -10.2601 7.6876 15.6241 -42.3213 -0.6591 -8.8402 -12.0354 -1.2153 -2180.9047 -394.3647 -497.5498 -54.2817 -108.5990 42.6101 -93.6318 70.8465 -91.3818 -579.0507 -647.2259 -139.7265 -26.7151 33.4502 27.7748 0 -649.0622654 4.623E-9 5.541E-5 13.8299835,-4.1934025,-9.6365811,-0.2736583,-0.599743,0.1388541 C01 [X(C9H10O4)] 0.0436809 -0.4885609 -1.3065814 @ -0.000030173 0.000008079 0.000017387 0.000076952 -0.000029114 -0.000055876 0.000009413 -0.000006623 -0.000104801 -0.000046189 0.000013793 -0.000113389 0.000154172 -0.000031693 0.000015701 -0.000121443 -0.000054047 -0.000027259 -0.000071543 0.000014996 0.000033751 -0.000098124 0.000063335 -0.000021228 0.000101744 0.000035447 0.000008765 0.000009894 0.000061638 0.000071496 -0.000074382 0.000083267 0.000028174 0.000022970 -0.000105059 -0.000082123 0.000026302 0.000004048 0.000217141 -0.000021706 0.000017000 -0.000001821 0.000027833 0.000004684 -0.000039247 -0.000012055 -0.000000521 0.000014798 0.000032857 -0.000030059 0.000023080 0.000001004 -0.000016405 0.000015456 0.000002638 -0.000004957 -0.000002954 -0.000001665 0.000025754 0.000009032 0.000011212 -0.000024084 -0.000029038 -0.000012800 -0.000028291 0.000012844 0.000013089 -0.000001187 0.000010111 172.09389999999996 AuxInfo=1/0/N:11,9,12,8,7,6,10,5,13,2,1,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s8;s9;s10s11;s3s4s7;s5;s7;s7;s8;s9;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000102959 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,9,12,8,7,6,10,5,13,2,1,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s8;s9;s10s11;s3s4s7;s5;s7;s7;s8;s9;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4342.inp" -scrdir="/scratch/" chk=000102959-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 000102959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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| 0.000252 0.000072 0.041893 0.009573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.7272081625 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:11,9,12,8,7,6,10,5,13,2,1,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s8;s9;s10s11;s3s4s7;s5;s7;s7;s8;s9;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911108 0.000000 4.347622 8.111298 0.000000 2.819895 7.496698 2.314323 0.000000 1.460730 4.942547 3.760995 2.905300 0.000000 2.427019 3.696696 4.920355 4.402377 1.524581 0.000000 2.481825 5.764448 2.414898 2.473908 1.558534 2.528954 0.000000 2.735402 2.398685 5.894168 5.206613 2.545019 1.409360 3.496271 0.000000 3.742537 4.222218 5.383855 5.284516 2.546755 1.419860 3.210725 2.450211 0.000000 4.141524 1.407256 7.068772 6.581964 3.840039 2.438800 4.680143 1.413157 2.816269 0.000000 4.863949 3.745586 6.652069 6.643816 3.843644 2.450251 4.473862 2.828147 1.410614 2.437127 0.000000 5.036621 2.474350 7.409924 7.212903 4.361489 2.837234 5.092802 2.461840 2.452443 1.415371 1.413437 0.000000 2.982134 7.097773 1.392372 1.258509 2.548167 3.882320 1.513588 4.806355 4.589176 6.086950 5.918659 6.571724 0.000000 2.119569 5.708592 3.929904 2.972686 1.112973 2.161921 2.177953 3.347671 2.739486 4.530746 4.106365 4.848091 2.781890 0.000000 2.716511 5.359422 2.833849 3.041293 2.180196 2.761982 1.107861 3.332208 3.586523 4.443996 4.638732 5.007328 2.137058 3.087664 0.000000 3.444705 6.093585 2.521605 3.274067 2.217287 2.774037 1.103604 3.917151 2.938597 4.885250 4.148666 4.993582 2.148492 2.551868 1.775572 0.000000 2.348415 2.612761 5.958267 4.987533 2.751366 2.173137 3.685317 1.092126 3.440970 2.179264 3.920091 3.450155 4.782460 3.645470 3.388057 4.359415 0.000000 4.135416 5.318903 5.023923 5.128623 2.755000 2.188626 3.188225 3.445128 1.096873 3.913039 2.174924 3.443124 4.384247 2.594041 3.818129 2.660334 4.349286 0.000000 5.849861 4.639935 7.230751 7.420046 4.721321 3.443909 5.230812 3.923646 2.176166 3.429712 1.095520 2.172610 6.631971 4.831769 5.467195 4.718905 5.015533 2.503429 0.000000 6.100808 2.741885 8.433648 8.305651 5.459409 3.935165 6.150570 3.457584 3.447502 2.189626 2.184286 1.097935 7.641923 5.925254 6.013148 5.995246 4.358619 4.349110 2.506565 0.000000 0.996836 5.886990 3.945819 2.040372 1.994908 3.282445 2.623013 3.721754 4.496907 5.131715 5.716883 5.991729 2.568491 2.363201 2.973331 3.646940 3.296213 4.708745 6.654057 7.066791 0.000000 5.850099 0.989455 8.906936 8.405519 5.770965 4.420768 6.560413 3.241060 4.695387 1.987137 3.933728 2.533034 7.947138 6.483112 6.162548 6.778625 3.584543 5.777264 4.657424 2.377226 6.834749 0.000000 4.887071 8.953343 0.996732 2.390283 4.489812 5.767138 3.282081 6.716451 6.287588 7.946784 7.589886 8.343060 1.966361 4.561482 3.689054 3.484851 6.687555 5.896768 8.173076 9.381498 4.309125 9.781067 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,9,12,8,7,6,10,5,13,2,1,3,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s8;s9;s10s11;s3s4s7;s5;s7;s7;s8;s9;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7870144 0.3681176 0.3308924 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= 4851 NPrTT= 25056 LenC2= 4456 LenP2D= 15369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.92D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.783064069186 -648.762841596530 0.020222472656 -648.966084625790 -0.203243029260 -648.841635160899 0.124449464892 -649.040352230977 -0.198717070078 -649.061364369021 -0.021012138044 -649.062172360700 -0.000807991680 -649.062262439080 -0.000090078379 -649.062270316210 -0.000007877130 -649.062271882727 -0.000001566518 -649.062278064420 -0.000006181693 -649.062278172422 -0.000000108001 -649.062278157007 0.000000015415 -649.062278190967 -0.000000033960 -649.062278195284 -0.000000004317 -649.062278195511 -0.000000000227 -649.062278195547 -0.000000000035 -649.062278195541 0.000000000005 -649.062278196 18 6.460522125171e+02 -3.032774995546e+03 9.809332966708e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.28D+02 7.09D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 6.62D+01 1.94D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 3.12D-01 6.24D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.91D-04 1.30D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 3.01D-08 2.08D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 2.62D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 7.35D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.481 0.298 108.920 -10.164 -3.739 65.901 241.579 4.230 234.023 -32.018 -7.905 115.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859S 2017-07-30T09:23:22.000+02:00 -18.83159 -18.79041 -18.79011 -18.75190 -10.06044 -9.96752 -9.96713 -9.92994 -9.91732 -9.91159 -9.90914 -9.90312 -9.89643 -1.03930 -0.96782 -0.95875 -0.92591 -0.77884 -0.73112 -0.68669 -0.67344 -0.61641 -0.56945 -0.55019 -0.53953 -0.48373 -0.46555 -0.45926 -0.44612 -0.43342 -0.42496 -0.40552 -0.39714 -0.38217 -0.37495 -0.35650 -0.35130 -0.34666 -0.33330 -0.31936 -0.29775 -0.29351 -0.28866 -0.28312 -0.25188 -0.22653 -0.21761 -0.19592 -0.07286 -0.03853 -0.02826 0.02338 0.03418 0.07088 0.08929 0.09467 0.09560 0.11168 0.12361 0.13224 0.14922 0.15504 0.16133 0.16398 0.18155 0.19475 0.19871 0.20403 0.22196 0.24567 0.26242 0.26927 0.28450 0.28611 0.30152 0.30254 0.31660 0.33371 0.33838 0.34727 0.35920 0.36531 0.37870 0.38833 0.39599 0.40144 0.41338 0.41694 0.42424 0.43045 0.44602 0.46496 0.49108 0.50398 0.51637 0.52949 0.53505 0.57381 0.59427 0.61390 0.62325 0.64274 0.65362 0.66792 0.69198 0.71328 0.71726 0.72882 0.74236 0.77441 0.79818 0.81847 0.83701 0.86452 0.88787 0.90755 0.92007 0.92907 0.96549 0.99421 0.99983 1.02422 1.02870 1.05919 1.08780 1.14223 1.15199 1.17609 1.22734 1.25479 1.31758 1.36291 1.46172 1.53483 1.66641 1.71311 1.73121 22.28279 22.38330 22.53028 22.54725 22.59985 22.63404 22.65498 22.69850 22.77910 41.42880 41.50105 41.52025 41.53744 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 O O O O C C C C C C C C C H H H H H H H H H H -0.478465 -0.436385 -0.400536 -0.264790 -0.193682 0.469013 -0.526805 -0.510751 -0.441608 0.316890 -0.194456 -0.413027 0.215790 0.217264 0.283228 0.266520 0.308639 0.229632 0.223865 0.219693 0.374830 0.352232 0.382911 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 O C C C C C C C C C -0.103635 -0.084153 -0.017625 -0.264790 0.023582 0.469013 0.022944 -0.202113 -0.211976 0.316890 0.029409 -0.193334 0.215790 0.00000 1.10546489e-01 1.33044465e+00 4.06752066e-01 1.50481116e+02 2.98162563e-01 1.08919670e+02 -1.01635636e+01 -3.73926844e+00 6.59008237e+01 -3.0565 0.0007 0.0008 0.0009 8.9273 12.9044 26.1828 49.7883 79.9298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9219 49.7746 79.9199 87.2840 186.0485 218.4497 220.3590 248.5330 332.0223 353.8759 380.7338 417.0417 461.7508 472.7739 519.3232 527.1451 566.8937 583.3416 611.4203 634.7532 669.7465 696.7195 742.8834 778.3468 854.5834 860.9448 881.9523 921.3735 948.2187 957.5478 984.4848 1019.9319 1038.0734 1073.3230 1093.6952 1127.6850 1161.8986 1179.3877 1185.8402 1229.4049 1242.4536 1259.7630 1298.7879 1309.3977 1351.1725 1395.5425 1402.4775 1416.4405 1466.3660 1482.9486 1594.9301 1629.9521 1636.5767 2939.8012 3005.6599 3077.7380 3114.0818 3122.2210 3154.2969 3190.2224 3464.8044 3501.2044 3579.9828 6.5973 8.7373 3.4825 4.7461 5.7807 6.0069 4.3582 5.0129 6.5514 1.1306 5.2760 3.2746 3.6013 2.0303 4.3494 4.3531 4.4296 1.0692 2.6589 4.4722 1.7238 2.0199 4.9829 1.6678 2.8336 1.6539 2.8669 1.5242 2.7828 1.3306 6.0612 3.0802 4.6278 2.0799 1.7985 1.4503 1.3368 1.1672 1.2073 1.1479 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