Gaussian 09 GINC-KIMIK2132 CBGUSER 000027049 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:5,4,7,8,9,10,11,6,12,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s9;s3s10s11;s1s2s7;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16824.inp" -scrdir="/scratch/" chk=000027049.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 000027049 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 26 13 12 24 25 5 6 14 15 7 16 17 8 9 13 18 19 10 20 11 21 12 22 12 23 1.3585 0.981 1.2233 1.4104 1.0114 1.0114 1.5354 1.5065 1.0983 1.0971 1.5317 1.0973 1.0976 1.3873 1.3872 1.5128 1.0962 1.0953 1.3948 1.0864 1.3949 1.0863 1.3949 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 13 12 12 24 5 5 5 6 6 14 4 4 4 7 7 16 4 4 8 5 5 5 13 13 18 6 6 10 6 6 11 8 8 12 9 9 12 3 3 10 1 1 2 1 3 3 3 4 4 4 4 4 4 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 26 24 25 25 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 10 11 11 2 7 7 111.8719 120.0387 120.0329 119.9283 114.5017 109.1653 110.2497 108.959 108.5404 104.9875 113.944 109.3217 109.1685 108.4825 109.2841 106.3642 119.4573 119.4563 121.0864 113.6895 108.7632 109.8076 108.5685 107.6823 108.1888 119.4554 121.0884 119.456 119.4588 121.0967 119.4444 120.0045 119.3035 120.692 120.0011 119.2981 120.7009 120.0227 119.9834 119.9939 122.8883 111.7355 125.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 24 24 25 25 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 4 16 16 16 17 17 17 4 4 9 9 4 4 8 8 5 5 18 18 19 19 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 23 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 12 12 12 12 5 5 5 5 5 5 5 5 5 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 2 7 10 11 10 11 7 16 17 7 16 17 7 16 17 8 9 8 9 8 9 13 18 19 13 18 19 13 18 19 10 20 10 20 11 21 11 21 1 2 1 2 1 2 12 22 12 22 12 23 12 23 3 11 3 11 3 10 3 10 0.7843 178.7652 179.9536 -0.0508 0.0464 -179.958 -178.609 -57.0576 58.9166 -56.1702 65.3812 -178.6447 58.6667 -179.7819 -63.8077 -89.9894 90.005 147.46 -32.5456 33.6551 -146.3505 -61.6498 59.4351 177.6484 176.3351 -62.5801 55.6332 60.7613 -178.1539 -59.9406 179.9948 0.1411 0.0004 -179.8533 -179.9953 -0.1282 -0.0009 179.8661 155.3024 -26.7761 34.1088 -147.9698 -82.8092 95.1123 0.0052 -179.9695 179.8613 -0.1134 -0.0042 179.9688 -179.8735 0.0995 179.9852 -0.0104 -0.0404 179.964 -179.9857 0.0099 0.0416 -179.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4937 LenP2D= 16859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.15D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00098 0.00311 0.00398 0.01554 0.01555 0.01640 0.01972 0.02151 0.02158 0.02160 0.02180 0.02197 0.02217 0.02225 0.02272 0.03614 0.03851 0.04157 0.04515 0.04832 0.05238 0.05473 0.08226 0.09119 0.09548 0.12239 0.12812 0.13249 0.15072 0.15994 0.15999 0.16000 0.16000 0.16024 0.16214 0.21371 0.21656 0.22000 0.22093 0.22350 0.23406 0.23904 0.24766 0.25001 0.26072 0.28239 0.29991 0.31635 0.32449 0.33908 0.33922 0.34020 0.34110 0.34277 0.34649 0.35155 0.35179 0.35235 0.35415 0.42267 0.42714 0.43455 0.45015 0.45574 0.45737 0.45841 0.46409 0.47526 0.51128 0.57541 0.85276 RFO step: Lambda=-4.01885592D-08. 1 2 0.00100094 0.00000079 0.00000055 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.65674 1.88222 2.36375 2.64397 1.91850 1.91852 2.93744 2.87485 2.09461 2.09171 2.91327 2.09132 2.08963 2.68294 2.67905 2.86842 2.09091 2.09502 2.66118 2.07434 2.66506 2.07465 2.69373 2.07399 2.69120 2.07398 1.90286 2.10935 2.10840 2.06542 1.96233 1.89943 1.88951 1.91981 1.91985 1.87033 1.97467 1.90483 1.90143 1.90321 1.90943 1.86723 2.10833 2.12506 2.04936 1.97667 1.94893 1.93327 1.88836 1.86370 1.84624 2.12385 2.07957 2.07974 2.12519 2.08169 2.07629 2.10257 2.09394 2.08666 2.10100 2.09432 2.08785 2.10818 2.11060 2.06440 2.12090 1.93694 2.22520 -0.00971 3.11433 -3.13459 0.00274 0.00041 3.13774 3.11558 -1.04532 0.98779 -1.03623 1.08605 3.11916 0.99106 3.11334 -1.13674 -1.37204 1.73697 2.79137 -0.38280 0.73513 -2.43905 -1.22983 0.90714 2.96003 2.93017 -1.21605 0.83684 0.89347 3.03044 -1.19986 3.11046 -0.03886 0.00007 3.13394 -3.10952 0.03757 0.00055 -3.13555 2.93834 -0.22212 0.76805 -2.39240 -1.21224 1.91049 -0.00116 3.13486 -3.13502 0.00099 -0.00009 -3.13576 3.13603 0.00037 3.13903 0.00159 0.00299 -3.13445 -3.13841 -0.00098 -0.00273 3.13471 0.00012 0.00000 -0.00010 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00001 -0.00017 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00005 -0.00002 0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00008 0.00002 0.00003 0.00006 -0.00002 -0.00001 -0.00005 0.00006 0.00000 0.00003 -0.00009 0.00004 -0.00009 0.00010 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00011 0.00011 -0.00003 -0.00001 -0.00002 0.00006 0.00001 0.00009 0.00005 0.00003 -0.00003 0.00009 0.00006 0.00000 0.00003 0.00001 -0.00005 0.00017 0.00032 0.00015 0.00031 0.00023 0.00038 0.00019 0.00027 0.00036 0.00028 0.00036 0.00045 0.00026 0.00033 0.00043 0.00010 0.00016 -0.00005 0.00001 -0.00015 -0.00015 0.00000 0.00000 -0.00193 -0.00190 -0.00200 -0.00197 -0.00209 -0.00207 0.00005 0.00007 -0.00001 0.00001 0.00004 -0.00005 0.00005 -0.00005 0.00007 0.00000 0.00005 -0.00002 -0.00012 -0.00004 -0.00003 0.00005 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00008 -0.00008 -0.00002 -0.00004 0.00003 0.00008 0.00007 -0.00007 -0.00007 -0.00005 0.00001 0.00002 -0.00003 -0.00007 0.00002 -0.00005 0.00001 0.00002 0.00008 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00002 -0.00003 -0.00011 0.00011 -0.00005 0.00006 -0.00010 0.00005 0.00003 0.00006 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00015 0.00026 0.00016 0.00027 0.00026 0.00038 0.00031 0.00029 0.00037 0.00024 0.00022 0.00030 0.00038 0.00035 0.00044 0.00019 0.00001 0.00008 -0.00010 -0.00008 -0.00014 0.00003 -0.00003 -0.00023 -0.00031 -0.00021 -0.00030 -0.00032 -0.00041 -0.00011 -0.00014 0.00007 0.00004 -0.00011 0.00002 -0.00005 0.00007 -0.00012 0.00003 -0.00010 0.00006 0.00023 0.00008 0.00011 -0.00005 0.00036 0.00000 -0.00018 0.00005 -0.00001 -0.00001 -0.00004 0.00006 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00005 -0.00004 0.00008 0.00009 0.00000 0.00011 -0.00007 -0.00004 -0.00009 0.00003 0.00000 0.00010 -0.00004 -0.00001 -0.00007 0.00000 -0.00003 0.00003 -0.00007 0.00005 -0.00014 0.00005 -0.00007 0.00019 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00016 0.00013 -0.00006 -0.00012 0.00009 0.00000 0.00007 -0.00001 0.00010 0.00006 0.00003 0.00007 0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00032 0.00058 0.00031 0.00057 0.00049 0.00076 0.00050 0.00056 0.00073 0.00052 0.00057 0.00075 0.00064 0.00069 0.00086 0.00028 0.00016 0.00003 -0.00009 -0.00022 -0.00028 0.00003 -0.00003 -0.00215 -0.00222 -0.00221 -0.00227 -0.00241 -0.00248 -0.00006 -0.00007 0.00006 0.00005 -0.00007 -0.00003 0.00000 0.00003 -0.00005 0.00003 -0.00005 0.00004 0.00011 0.00003 0.00008 0.00000 2.65710 1.88222 2.36357 2.64402 1.91849 1.91851 2.93740 2.87490 2.09461 2.09174 2.91326 2.09134 2.08964 2.68293 2.67904 2.86844 2.09086 2.09501 2.66120 2.07433 2.66508 2.07464 2.69371 2.07398 2.69118 2.07398 1.90277 2.10931 2.10836 2.06550 1.96242 1.89943 1.88962 1.91975 1.91981 1.87023 1.97469 1.90483 1.90152 1.90317 1.90942 1.86716 2.10833 2.12503 2.04939 1.97660 1.94898 1.93314 1.88840 1.86364 1.84643 2.12383 2.07961 2.07972 2.12517 2.08171 2.07630 2.10256 2.09393 2.08669 2.10098 2.09431 2.08788 2.10817 2.11057 2.06444 2.12093 1.93678 2.22532 -0.00977 3.11421 -3.13451 0.00274 0.00048 3.13773 3.11568 -1.04526 0.98782 -1.03616 1.08608 3.11916 0.99108 3.11332 -1.13679 -1.37172 1.73756 2.79168 -0.38223 0.73562 -2.43829 -1.22933 0.90769 2.96076 2.93069 -1.21548 0.83759 0.89411 3.03113 -1.19899 3.11074 -0.03870 0.00010 3.13385 -3.10974 0.03728 0.00058 -3.13558 2.93619 -0.22433 0.76584 -2.39468 -1.21466 1.90801 -0.00122 3.13479 -3.13497 0.00104 -0.00016 -3.13579 3.13603 0.00039 3.13898 0.00162 0.00295 -3.13442 -3.13830 -0.00094 -0.00264 3.13471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000015 0.005678 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.574693e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 13 26 13 12 24 25 5 6 14 15 7 16 17 8 9 13 18 19 10 20 11 21 12 22 12 23 1.4059 0.996 1.2508 1.3991 1.0152 1.0152 1.5544 1.5213 1.1084 1.1069 1.5416 1.1067 1.1058 1.4198 1.4177 1.5179 1.1065 1.1086 1.4082 1.0977 1.4103 1.0979 1.4255 1.0975 1.4241 1.0975 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 13 12 12 24 5 5 5 6 6 14 4 4 4 7 7 16 4 4 8 5 5 5 13 13 18 6 6 10 6 6 11 8 8 12 9 9 12 3 3 10 1 1 2 1 3 3 3 4 4 4 4 4 4 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 26 24 25 25 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 13 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 10 11 11 2 7 7 109.0257 120.8569 120.8023 118.3397 112.4335 108.8291 108.2609 109.9972 109.9996 107.1619 113.1401 109.1385 108.9439 109.0461 109.4026 106.9843 120.7984 121.757 117.4196 113.2548 111.6653 110.7684 108.1948 106.7823 105.7818 121.6874 119.1507 119.1604 121.7643 119.2723 118.9626 120.4685 119.974 119.5568 120.3784 119.9957 119.6251 120.7897 120.9282 118.2817 121.5184 110.9783 127.4944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 24 24 25 25 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 4 16 16 16 17 17 17 4 4 9 9 4 4 8 8 5 5 18 18 19 19 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 12 12 12 12 5 5 5 5 5 5 5 5 5 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 2 7 10 11 10 11 7 16 17 7 16 17 7 16 17 8 9 8 9 8 9 13 18 19 13 18 19 13 18 19 10 20 10 20 11 21 11 21 1 2 1 2 1 2 12 22 12 22 12 23 12 23 3 11 3 11 3 10 3 -0.5562 178.438 -179.5989 0.157 0.0233 179.7791 178.5097 -59.8926 56.596 -59.3718 62.2259 178.7145 56.7833 178.3811 -65.1304 -78.6121 99.5212 159.9338 -21.933 42.1196 -139.7471 -70.4641 51.9751 169.597 167.8862 -69.6746 47.9474 51.1922 173.6314 -68.7466 178.2161 -2.2267 0.0042 179.5614 -178.1621 2.1523 0.0315 -179.654 168.3545 -12.7263 44.0061 -137.0747 -69.4565 109.4628 -0.0664 179.6141 -179.6236 0.0569 -0.0052 -179.6655 179.6814 0.021 179.8532 0.091 0.1713 -179.5908 -179.8178 -0.056 -0.1562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:5,4,7,8,9,10,11,6,12,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s9;s3s10s11;s1s2s7;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268642 0.000000 9.771833 8.320625 0.000000 4.139500 3.284976 5.691410 0.000000 3.701320 2.916503 6.480607 1.535434 0.000000 5.618787 4.467140 4.184887 1.506524 2.558476 0.000000 2.378278 2.434341 7.980193 2.571511 1.531716 3.926156 0.000000 6.239293 4.643615 3.705270 2.499972 3.375543 1.387306 4.736527 0.000000 6.571963 5.705377 3.704949 2.499875 3.375595 1.387207 4.719175 2.415842 0.000000 7.631733 5.999805 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4.558421 1.517904 5.018082 5.723592 6.406807 6.979889 7.293036 0.000000 4.500219 4.006216 6.275528 1.108419 2.181052 2.167085 2.816942 3.443999 2.685630 4.622170 4.085780 4.899659 3.596619 0.000000 3.961202 2.700877 6.270049 1.106887 2.172487 2.165964 2.787015 2.754542 3.383827 4.127632 4.577497 4.895449 2.833181 1.782649 0.000000 4.575181 3.988029 6.387459 2.183795 1.106680 2.799014 2.171376 3.692377 3.334521 4.749669 4.476241 5.096650 3.486022 2.519339 3.085644 0.000000 4.094376 2.712830 6.337029 2.180602 1.105784 2.769777 2.175320 3.023524 3.887943 4.228160 4.890707 5.049495 2.738798 3.089751 2.526421 1.778325 0.000000 2.538607 3.241437 8.430361 2.801479 2.204624 4.240466 1.106461 5.230645 4.962299 6.550942 6.338844 7.047546 2.139424 2.583624 3.058126 2.597376 3.106062 0.000000 2.711779 3.093579 8.645237 3.537284 2.194944 4.742564 1.108635 5.436009 5.582141 6.694024 6.815946 7.321690 2.122468 3.775774 3.838665 2.446895 2.584213 1.766514 0.000000 5.869182 3.835207 4.619769 2.755802 3.301607 2.176900 4.497265 1.097692 3.422484 2.166672 3.912219 3.448291 4.514921 3.785405 2.589764 3.939157 2.781661 5.173275 5.231786 0.000000 6.853492 6.100134 4.619994 2.775901 3.648699 2.176511 4.805901 3.423796 1.097859 3.910773 2.166496 3.446614 5.827930 2.457180 3.692597 3.321475 4.293334 4.679749 5.502130 4.335648 0.000000 8.335190 6.303393 2.694412 4.732411 5.333801 3.458768 6.741344 2.175314 3.910440 1.097510 3.443376 2.186301 6.962558 5.579231 4.841378 5.594236 4.817464 7.366939 7.373528 2.491429 5.008247 0.000000 9.058248 7.895461 2.696999 4.744445 5.556469 3.459224 6.951915 3.912033 2.177391 3.444047 1.097505 2.185833 7.881500 4.774908 5.513713 5.176098 5.827042 7.027430 7.568513 5.009683 2.490618 4.355643 0.000000 10.661296 9.081809 1.015226 6.380034 7.121361 4.876016 8.633109 4.563493 4.075919 3.378363 2.674792 2.108390 9.356135 6.723531 6.941439 6.870512 7.039178 8.935493 9.218744 5.514076 4.780697 3.706587 2.483287 0.000000 10.419659 8.566466 1.015237 6.374051 7.049884 4.873736 8.562958 4.071507 4.562895 2.672040 3.378006 2.107848 9.056766 6.964803 6.735537 6.997339 6.723579 9.041406 9.151978 4.777436 5.512951 2.477970 3.709000 1.743539 0.000000 0.996028 2.387769 10.469579 4.970936 4.510663 6.367136 3.276371 6.766761 7.537534 8.158151 8.815475 9.109971 1.970170 5.195716 4.387915 5.397650 4.672305 3.485226 3.590409 6.142919 7.582267 8.631931 9.713483 11.192470 10.829102 0.000000 2.6451095 0.2787870 0.2609863 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4923 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.65D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.992872842743 -593.007028554123 -0.014155711380 -593.202284989658 -0.195256435535 -592.483712106710 0.718572882949 -593.237436151578 -0.753724044869 -593.308823077241 -0.071386925663 -593.310035637284 -0.001212560043 -593.310126156304 -0.000090519020 -593.310134699363 -0.000008543059 -593.310154579284 -0.000019879921 -593.310154342412 0.000000236872 -593.310154783950 -0.000000441537 -593.310154803812 -0.000000019862 -593.310154821133 -0.000000017322 -593.310154822222 -0.000000001089 -593.310154822254 -0.000000000032 -593.310154822257 -0.000000000003 -593.310154822 17 5.911233981640e+02 -2.861784666798e+03 9.389734646192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.48275519e-01 -4.15177670e-01 3.22362505e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021058757 -0.020821140 -0.011488883 0.011245511 0.044280485 0.000678413 -0.009335820 -0.001255632 -0.001230747 -0.004150272 -0.000755117 -0.008267486 0.000584414 0.005982220 0.004485378 -0.035921301 -0.005702487 -0.003383719 0.004643903 -0.003449207 -0.007800671 0.009762076 0.011415228 0.003139971 0.012891573 -0.007461385 0.001448034 -0.006345047 0.017315052 0.001682837 -0.000888440 -0.018779748 -0.001676979 0.036112009 0.004858542 0.004513780 0.012953233 -0.026610459 0.014910422 -0.002203467 -0.007415932 -0.002973926 -0.005182655 0.005828306 0.000340557 0.002521628 -0.005281294 0.002770386 0.001424851 0.005055118 0.003049040 -0.005113054 -0.005597388 -0.001662013 -0.004683051 -0.002706694 0.005763280 -0.005407096 0.003853797 -0.000514269 -0.003821272 -0.005463835 -0.001542256 0.004421916 0.005585019 0.000925613 0.006032795 -0.004202091 -0.000039955 0.003549862 -0.000895513 0.000255512 0.003123423 0.001843744 0.000515495 -0.005156961 0.010380413 -0.003897815 0.044280485 0.010781782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.320060960865 -593.320140798887 -0.000079838022 -593.320140944002 -0.000000145115 -593.320290899470 -0.000149955468 -593.320289935410 0.000000964060 -593.320291138733 -0.000001203323 -593.320291123534 0.000000015199 -593.320291154334 -0.000000030800 -593.320291154770 -0.000000000436 -593.320291154816 -0.000000000046 -593.320291154818 -0.000000000002 -593.320291155 11 5.903578442492e+02 -2.841095548860e+03 9.291108228691e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809581 -18.767555 -13.999370 -10.037748 -9.940127 -9.916260 -9.894632 -9.890946 -9.890149 -9.888997 -9.888970 -9.888632 -9.887762 -1.015602 -0.935465 -0.830499 -0.754549 -0.725968 -0.675915 -0.660786 -0.625179 -0.572549 -0.545119 -0.525382 -0.508036 -0.465362 -0.464112 -0.448908 -0.428699 -0.412231 -0.401030 -0.390302 -0.372606 -0.365875 -0.359473 -0.349046 -0.343387 -0.330664 -0.326423 -0.302841 -0.295878 -0.287933 -0.280644 -0.273689 -0.251260 -0.233203 -0.211087 -0.159533 -0.051009 -0.023509 -0.004442 0.038683 0.063108 0.087815 0.101073 0.110381 0.111758 0.119874 0.130658 0.137594 0.145879 0.162034 0.165774 0.166846 0.171504 0.173307 0.183583 0.194297 0.203386 0.226295 0.233399 0.239025 0.242857 0.258427 0.280191 0.282710 0.306377 0.308576 0.319230 0.325172 0.337463 0.343347 0.352784 0.361540 0.371652 0.374970 0.383183 0.391555 0.397336 0.403577 0.414044 0.421279 0.429738 0.447980 0.449153 0.453175 0.471029 0.480692 0.488533 0.505311 0.509674 0.541781 0.573118 0.579688 0.590826 0.618710 0.644070 0.651329 0.663218 0.691167 0.696461 0.724125 0.756508 0.762958 0.790157 0.809593 0.812984 0.829710 0.866255 0.902822 0.912007 0.931453 0.951608 0.964284 0.984758 1.005596 1.030806 1.056667 1.095902 1.105270 1.110606 1.132362 1.168368 1.191343 1.202369 1.246863 1.322571 1.360789 1.412873 1.426446 1.487707 1.576694 1.700920 22.314417 22.385394 22.537111 22.576447 22.592532 22.643357 22.668266 22.696459 22.721498 22.796921 31.500729 41.453739 41.532579 29.116129 29.117153 22.047265 15.958315 15.958085 15.956056 15.958177 15.955216 15.955651 15.954195 15.955992 15.955276 15.956957 2.510315 2.858218 1.846950 1.508042 1.452661 1.570504 1.589015 1.669680 1.667808 1.370884 1.690175 1.447688 1.336870 1.232262 1.464189 1.217579 2.200208 1.372720 1.360885 1.318452 1.380434 1.211390 1.612619 1.445682 1.883056 1.118050 1.275857 1.227677 1.510870 1.580613 2.083041 1.294357 2.406345 1.126625 1.492735 2.257607 1.350864 1.577172 1.554621 1.269585 1.156120 1.205149 1.456934 1.218405 1.117397 1.228199 1.892029 1.259035 1.403819 1.392016 1.200073 1.411838 1.501618 1.351065 1.494589 1.429353 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85935 0.95509 0.89075 1.04718 1.17017 1.22358 0.27735 0.39281 0.46848 1.13254 0.85916 0.97717 0.85331 1.24194 1.07364 1.05922 0.42874 0.22854 0.38559 1.15902 0.83143 0.80908 0.75489 0.95155 0.98262 1.22274 0.20244 0.21985 0.56463 1.17426 0.81416 0.72046 0.69972 0.87117 0.93126 0.87218 0.09686 0.25322 0.14141 1.17431 0.81424 0.72539 0.62572 0.83558 0.93560 0.88089 0.05680 0.20263 0.12766 1.17436 0.81404 0.75026 0.39341 0.89306 0.90259 0.79539 -0.16202 -0.26603 0.19095 1.17424 0.81419 0.72716 0.64589 0.88968 0.87689 0.92050 0.08945 0.15318 0.19926 1.17440 0.81404 0.75174 0.55260 0.92093 0.92467 0.76311 0.11347 0.12911 0.24491 1.17441 0.81404 0.75187 0.55012 0.91389 0.92463 0.76791 0.07425 0.18981 0.25868 1.17432 0.81415 0.74360 0.53694 0.91022 0.90664 0.81558 0.11356 0.12644 0.27334 1.17432 0.81416 0.74358 0.53133 0.91965 0.89604 0.81707 0.16842 0.07849 0.26812 1.17444 0.81413 0.76824 0.31748 0.82801 0.94204 0.78403 -0.07309 -0.20756 0.17199 1.17474 0.81398 0.81376 0.23964 0.78565 0.89359 0.72670 0.07621 0.10554 0.17589 0.51436 0.29039 0.51216 0.25299 0.51353 0.26724 0.51139 0.25528 0.50627 0.24800 0.50536 0.23717 0.51577 0.24564 0.51722 0.25930 0.51565 0.27293 0.51574 0.27385 0.49639 0.20314 0.49628 0.20248 0.47358 0.15266 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.417148 -0.239843 -0.698243 -0.574701 -0.378840 0.513990 -0.490446 -0.388980 -0.419625 -0.414784 -0.411177 0.480280 0.194294 0.195245 0.234851 0.219227 0.233326 0.245730 0.257473 0.238584 0.223483 0.211417 0.210408 0.300476 0.301244 0.373758 0.00000 5.36721433e-01 -3.62195983e-01 2.25242242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3642 -0.9206 0.5725 1.7425 -51.8666 -73.9586 -80.1317 1.8576 3.4608 0.5053 16.7857 -5.3063 -11.4794 1.8576 3.4608 0.5053 83.3187 -0.8354 1.0021 24.2627 33.7539 2.4727 -22.7871 1.8844 0.3797 12.6281 -3278.2187 -485.3097 -188.3123 -172.3399 171.7840 48.3034 6.6404 -9.2881 -10.8311 -747.5552 -783.5424 -117.4644 -15.6115 8.7614 -1.0179 0 -593.3202912 6.429E-9 3.313E-5 12.4797363,-3.945094,-8.5346423,1.3810665,2.5729926,0.3756655 C01 [X(C10H13N1O2)] 0.5367214 -0.362196 0.2252422 @ -0.000107602 -0.000042341 -0.000031450 -0.000042322 -0.000092494 0.000010941 0.000034887 0.000005038 0.000007241 -0.000028906 0.000005082 0.000024338 -0.000002931 0.000005357 -0.000045811 0.000022952 0.000006195 0.000010998 -0.000019926 -0.000038529 0.000009908 -0.000017320 -0.000006517 0.000003296 -0.000009959 -0.000004629 -0.000011858 0.000022083 0.000004464 0.000003832 0.000017754 0.000002981 0.000002060 -0.000031700 -0.000004005 0.000002443 0.000157254 0.000157070 0.000014490 0.000002718 0.000000300 -0.000007723 0.000005656 0.000000444 -0.000010889 -0.000000665 -0.000006728 0.000004056 0.000000297 -0.000003769 0.000013545 0.000004949 0.000005730 -0.000009159 0.000006063 0.000010643 -0.000005078 0.000003355 0.000000873 0.000003355 0.000000440 0.000001793 -0.000000152 -0.000002307 -0.000001345 0.000006404 -0.000001951 -0.000000537 0.000000319 -0.000008573 -0.000005420 0.000001615 -0.000009197 -0.000000412 0.000006282 0.000004951 0.000000755 -0.000003004 166.11249999999995 AuxInfo=1/0/N:5,4,7,8,9,10,11,6,12,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s9;s3s10s11;s1s2s7;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000027049 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:5,4,7,8,9,10,11,6,12,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s9;s3s10s11;s1s2s7;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18129.inp" -scrdir="/scratch/" chk=000027049-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 000027049 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000039 0.038395 0.014302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.3066074780 156 364 156 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:5,4,7,8,9,10,11,6,12,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s9;s3s10s11;s1s2s7;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319430 0.000000 9.991041 8.290052 0.000000 4.359090 3.335159 5.796878 0.000000 3.779915 2.930699 6.523653 1.554425 0.000000 5.811121 4.450881 4.276007 1.521303 2.556449 0.000000 2.410096 2.485960 8.042109 2.583857 1.541633 3.935021 0.000000 6.365502 4.562106 3.740417 2.557704 3.306567 1.419753 4.693130 0.000000 6.892179 5.777753 3.741694 2.567968 3.503388 1.417690 4.859810 2.424731 0.000000 7.765732 5.910565 2.455874 3.861101 4.566386 2.469671 6.023261 1.408235 2.812972 0.000000 8.208720 6.902164 2.456389 3.870112 4.713894 2.470585 6.157027 2.814572 1.410290 2.446166 0.000000 8.613015 6.978520 1.399128 4.397784 5.171032 2.876883 6.674439 2.459839 2.459346 1.425460 1.424119 0.000000 1.405888 1.250840 8.656356 3.197994 2.555087 4.558421 1.517905 5.018082 5.723592 6.406807 6.979889 7.293037 0.000000 4.500219 4.006217 6.275528 1.108420 2.181052 2.167085 2.816942 3.443999 2.685630 4.622170 4.085780 4.899659 3.596620 0.000000 3.961201 2.700877 6.270049 1.106887 2.172487 2.165964 2.787014 2.754542 3.383827 4.127632 4.577497 4.895450 2.833181 1.782649 0.000000 4.575181 3.988029 6.387459 2.183794 1.106680 2.799015 2.171376 3.692378 3.334521 4.749669 4.476241 5.096650 3.486022 2.519340 3.085644 0.000000 4.094376 2.712830 6.337028 2.180601 1.105785 2.769776 2.175320 3.023523 3.887942 4.228159 4.890706 5.049495 2.738798 3.089751 2.526420 1.778325 0.000000 2.538606 3.241437 8.430362 2.801479 2.204624 4.240466 1.106461 5.230645 4.962299 6.550942 6.338844 7.047546 2.139424 2.583624 3.058126 2.597376 3.106062 0.000000 2.711779 3.093579 8.645237 3.537284 2.194944 4.742565 1.108636 5.436010 5.582141 6.694024 6.815947 7.321691 2.122469 3.775775 3.838665 2.446895 2.584214 1.766514 0.000000 5.869182 3.835207 4.619770 2.755802 3.301607 2.176900 4.497265 1.097692 3.422484 2.166672 3.912219 3.448291 4.514921 3.785405 2.589764 3.939157 2.781661 5.173275 5.231786 0.000000 6.853492 6.100134 4.619994 2.775900 3.648699 2.176511 4.805901 3.423796 1.097859 3.910773 2.166496 3.446614 5.827930 2.457180 3.692597 3.321475 4.293333 4.679749 5.502130 4.335648 0.000000 8.335189 6.303392 2.694413 4.732410 5.333801 3.458768 6.741343 2.175313 3.910440 1.097510 3.443376 2.186301 6.962558 5.579231 4.841378 5.594236 4.817464 7.366939 7.373528 2.491429 5.008247 0.000000 9.058248 7.895462 2.696999 4.744445 5.556470 3.459224 6.951915 3.912034 2.177392 3.444047 1.097505 2.185832 7.881500 4.774908 5.513713 5.176099 5.827041 7.027431 7.568513 5.009683 2.490618 4.355643 0.000000 10.661296 9.081809 1.015226 6.380034 7.121361 4.876017 8.633108 4.563494 4.075920 3.378364 2.674792 2.108390 9.356136 6.723531 6.941440 6.870512 7.039178 8.935494 9.218745 5.514077 4.780697 3.706588 2.483287 0.000000 10.419659 8.566467 1.015236 6.374051 7.049885 4.873736 8.562958 4.071507 4.562895 2.672041 3.378005 2.107848 9.056766 6.964803 6.735538 6.997339 6.723578 9.041406 9.151978 4.777437 5.512950 2.477971 3.708999 1.743539 0.000000 0.996028 2.387769 10.469579 4.970936 4.510662 6.367135 3.276372 6.766760 7.537533 8.158150 8.815474 9.109971 1.970170 5.195716 4.387914 5.397650 4.672304 3.485226 3.590410 6.142918 7.582266 8.631930 9.713483 11.192470 10.829102 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:5,4,7,8,9,10,11,6,12,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s8;s9;s3s10s11;s1s2s7;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6451093 0.2787870 0.2609863 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= 5460 NPrTT= 27807 LenC2= 4923 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.65D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.016267523168 -593.006176262477 0.010091260691 -593.196317088510 -0.190140826033 -592.568307970817 0.628009117693 -593.264944833478 -0.696636862661 -593.318102515551 -0.053157682073 -593.319971186016 -0.001868670465 -593.320108115001 -0.000136928985 -593.320120952680 -0.000012837678 -593.320122796456 -0.000001843776 -593.320278948083 -0.000156151627 -593.320279036403 -0.000000088321 -593.320279014972 0.000000021431 -593.320279069968 -0.000000054996 -593.320279075841 -0.000000005872 -593.320279076183 -0.000000000342 -593.320279076177 0.000000000006 -593.320279076195 -0.000000000019 -593.320279076 18 5.903579082510e+02 -2.841095733948e+03 9.291109391425e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 3.07D+02 1.25D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 9.68D+01 2.02D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.71D-01 8.31D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.15D-04 1.77D-03. 45 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 8.30D-09 1.02D-05. 6 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 8.75D-13 1.19D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 4.07D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.908 6.076 117.584 9.380 2.452 69.455 292.610 19.863 247.341 23.689 9.947 108.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT700.800S 2017-04-30T08:09:24.000+02:00 -18.80958 -18.76755 -13.99937 -10.03775 -9.94013 -9.91626 -9.89463 -9.89094 -9.89015 -9.88899 -9.88897 -9.88863 -9.88776 -1.01560 -0.93546 -0.83050 -0.75455 -0.72597 -0.67591 -0.66078 -0.62518 -0.57255 -0.54512 -0.52538 -0.50804 -0.46536 -0.46411 -0.44891 -0.42870 -0.41223 -0.40103 -0.39030 -0.37261 -0.36587 -0.35947 -0.34905 -0.34339 -0.33066 -0.32642 -0.30284 -0.29588 -0.28793 -0.28064 -0.27369 -0.25126 -0.23320 -0.21109 -0.15953 -0.05101 -0.02351 -0.00444 0.03868 0.06311 0.08782 0.10108 0.11038 0.11176 0.11987 0.13066 0.13759 0.14588 0.16204 0.16577 0.16685 0.17151 0.17331 0.18358 0.19430 0.20339 0.22629 0.23340 0.23903 0.24286 0.25843 0.28020 0.28273 0.30638 0.30858 0.31923 0.32516 0.33747 0.34336 0.35279 0.36154 0.37165 0.37497 0.38319 0.39156 0.39735 0.40358 0.41405 0.42129 0.42975 0.44798 0.44915 0.45317 0.47103 0.48070 0.48854 0.50532 0.50968 0.54178 0.57312 0.57969 0.59082 0.61871 0.64407 0.65133 0.66321 0.69117 0.69646 0.72412 0.75651 0.76296 0.79015 0.80959 0.81298 0.82971 0.86626 0.90282 0.91201 0.93145 0.95161 0.96429 0.98476 1.00560 1.03081 1.05667 1.09591 1.10527 1.11061 1.13236 1.16839 1.19135 1.20238 1.24686 1.32257 1.36080 1.41288 1.42644 1.48770 1.57669 1.70092 22.31442 22.38540 22.53711 22.57645 22.59254 22.64336 22.66826 22.69646 22.72150 22.79692 31.50073 41.45374 41.53258 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.417145 -0.239843 -0.698254 -0.574717 -0.378882 0.514012 -0.490392 -0.388961 -0.419641 -0.414787 -0.411181 0.480286 0.194281 0.195250 0.234858 0.219236 0.233333 0.245713 0.257465 0.238581 0.223479 0.211421 0.210411 0.300474 0.301242 0.373760 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 N C C C C C C C C C C -0.043386 -0.239843 -0.096537 -0.144608 0.073687 0.514012 0.012786 -0.150381 -0.196163 -0.203366 -0.200770 0.480286 0.194281 0.00000 5.40748989e-01 -3.52495594e-01 2.30926547e-01 1.76907655e+02 6.07619078e+00 1.17583579e+02 9.38009210e+00 2.45229560e+00 6.94553616e+01 -6.2614 -3.2482 -0.0009 -0.0007 -0.0006 12.8163 27.7076 28.7355 31.0023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6488 28.4506 30.2866 76.5668 96.6724 185.2266 221.5796 271.8445 298.6388 310.8737 356.3907 366.2578 393.1588 409.5463 447.8062 495.1860 507.4192 544.9769 590.5489 639.4718 643.9259 721.8398 744.2122 772.3478 813.8946 818.8807 827.5627 833.4391 870.3030 934.0998 953.9507 996.4281 1001.2972 1015.0052 1029.9887 1051.4168 1081.8872 1127.7250 1162.9131 1187.3071 1202.0894 1220.6374 1252.3099 1280.7548 1297.5156 1310.1150 1321.4374 1352.1504 1361.8472 1385.9545 1432.6199 1434.6076 1460.6608 1480.8960 1519.5671 1582.7669 1632.0169 1643.6641 1666.2878 2977.1274 2989.0139 3001.8736 3029.7763 3045.2847 3067.4268 3104.3916 3107.4129 3127.1783 3134.3941 3509.0963 3569.5898 3710.2511 5.8142 4.9035 5.1100 3.8273 4.3554 3.8861 2.2317 3.4986 2.7141 1.2111 1.0441 4.9236 2.5415 2.7197 4.8275 2.1961 2.6357 3.0581 3.4386 6.5263 1.3542 3.3048 1.6328 3.1741 1.6021 1.7582 2.3659 2.7456 2.3338 1.3900 1.3543 1.8093 2.7678 1.8770 2.2346 2.4872 1.7918 1.3017 1.2517 1.0969 1.2612 2.3538 1.6415 1.2656 1.3056 3.2234 1.2539 1.4471 1.8130 5.3034 1.8689 1.4360 1.0823 1.1010 3.1140 6.6473 1.7708 2.2093 7.9661 1.0597 1.0619 1.0622 1.0991 1.0979 1.1030 1.0866 1.0867 1.0962 1.0972 1.0639 1.0447 1.1040 0.0026 0.0023 0.0028 0.0132 0.0240 0.0786 0.0646 0.1523 0.1426 0.0690 0.0781 0.3891 0.2315 0.2688 0.5704 0.3173 0.3998 0.5351 0.7065 1.5724 0.3308 1.0146 0.5328 1.1156 0.6253 0.6946 0.9547 1.1237 1.0415 0.7146 0.7261 1.0584 1.6350 1.1394 1.3967 1.6200 1.2357 0.9754 0.9974 0.9110 1.0738 2.0663 1.5167 1.2231 1.2951 3.2598 1.2901 1.5588 1.9811 6.0021 2.2599 1.7413 1.3605 1.4227 4.2365 9.8114 2.7789 3.5166 13.0315 5.5339 5.5895 5.6394 5.9445 5.9988 6.1145 6.1696 6.1824 6.3163 6.3510 7.7187 7.8430 8.9543 0.7522 0.7381 0.7191 2.8226 0.8385 3.0299 1.7660 1.1994 3.7221 315.5524 0.9457 6.5898 0.9675 0.0329 26.6363 14.5204 36.4644 12.2191 10.7579 0.5658 131.9642 1.7020 10.0338 18.6603 19.8625 19.1846 14.0489 21.5052 5.7485 0.5441 0.0304 0.5247 0.6190 23.7370 224.7540 53.3265 52.7533 19.3290 28.0837 13.9725 5.1772 0.1545 10.0437 4.2020 5.3443 63.6262 0.6054 1.3047 50.4500 11.1228 11.8276 24.1337 7.1139 9.6279 141.4991 2.8426 3.7093 261.7694 185.9716 28.1025 30.8902 24.9767 5.6645 10.8380 31.7359 9.6475 30.8922 50.3591 2.1097 20.4530 63.9619 18.8047 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 -0.14 0.26 -0.14 -0.08 -0.21 0.06 -0.16 0.09 0.02 0.21 -0.07 0.03 0.12 -0.06 0.03 0.13 -0.05 0.05 0.00 -0.03 0.11 0.09 -0.02 -0.04 0.07 -0.03 0.12 0.00 0.03 -0.03 -0.03 0.01 0.05 -0.07 0.04 -0.08 -0.07 -0.01 -0.03 0.26 -0.14 0.04 0.28 0.01 0.10 0.13 -0.09 -0.03 0.12 -0.03 0.12 -0.01 -0.04 0.08 -0.06 -0.03 0.17 0.14 -0.02 -0.10 0.09 -0.06 0.19 -0.03 0.05 -0.08 -0.08 0.02 0.01 -0.21 0.10 0.12 -0.19 0.12 -0.22 -0.19 0.25 -0.08 0.19 0.26 0.15 -0.03 -0.04 -0.05 0.09 0.11 0.02 -0.09 -0.11 0.01 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