Gaussian 09 GINC-KIMIK2024 CBGUSER 000066139 EM64L-G09RevD.01 31-May-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 188.13789999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,15,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;;s5s7;s6s7;s4;s4;s10;s11;s12s13;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7486.inp" -scrdir="/scratch/" chk=000066139.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 000066139 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 3 4 15 5 6 10 11 8 16 9 17 8 9 15 18 19 12 20 13 21 14 22 14 23 24 25 1.361 1.3849 1.234 1.3948 1.3948 1.3831 1.3831 1.395 1.0867 1.3949 1.0866 1.3948 1.3949 1.4545 1.087 1.0869 1.395 1.0861 1.3949 1.0858 1.3949 1.0861 1.3949 1.086 1.086 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 1 1 10 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 2 2 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 6 6 10 11 11 8 16 16 9 17 17 9 15 15 7 18 18 7 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 7 25 25 117.6991 120.0099 119.986 120.0041 119.1461 119.1493 121.7045 119.997 121.6093 118.3771 120.0007 120.3175 119.6818 120.0006 119.9627 120.0367 119.9985 119.1412 120.8596 119.9992 118.7289 121.2719 119.1534 122.269 118.5607 119.1499 120.9227 119.9274 119.9888 120.0238 119.9866 119.9975 120.0017 120.0008 120.0058 119.9928 120.0013 123.0862 120.2495 116.6643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 10 10 3 3 16 16 3 3 17 17 9 9 15 15 8 8 15 15 8 8 9 9 4 4 20 20 4 4 21 21 10 10 22 22 11 11 23 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 10 11 8 16 8 16 9 17 9 17 12 20 12 20 13 21 13 21 7 18 7 18 7 19 7 19 5 18 5 18 6 19 6 19 2 25 2 25 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -44.9979 135.0919 -45.0027 135.0436 -179.9001 -1.4103 0.0101 178.4999 179.9112 -0.0921 0.001 179.9978 -179.9558 -1.4734 -0.0034 178.4791 179.9601 -0.0536 0.0077 179.994 -0.02 179.678 -178.5582 1.1398 -0.0022 179.9993 -179.999 0.0025 0.0188 -179.6739 179.9713 0.2787 -0.0077 179.9908 -179.9602 0.0383 179.9834 0.0318 -0.0641 179.9843 0.0017 179.659 -178.5374 1.12 -0.0103 -179.9888 -179.9967 0.0248 -0.0044 179.919 -179.6619 0.2615 0.0087 -179.9146 179.9872 0.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5526 LenP2D= 18978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.90D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.01367 0.01454 0.01913 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02167 0.02173 0.02192 0.02212 0.02222 0.02260 0.02267 0.02373 0.02726 0.07154 0.14135 0.15525 0.15962 0.15999 0.16000 0.16000 0.16001 0.16006 0.16045 0.16390 0.21433 0.21869 0.21988 0.22071 0.22376 0.23244 0.23614 0.23879 0.24237 0.24912 0.26652 0.33469 0.35164 0.35168 0.35214 0.35231 0.35268 0.35272 0.35287 0.35297 0.35660 0.38172 0.42033 0.42287 0.42460 0.42994 0.45830 0.46115 0.46440 0.46485 0.46996 0.47163 0.48475 0.49392 0.50753 0.52400 0.90169 RFO step: Lambda=-1.27571062D-07. 1 2 3 0.00219402 0.00000272 0.00000000 0.00000140 0.00000062 0.00000062 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 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 2.65619 2.69301 2.38554 2.67938 2.68298 2.67103 2.66444 2.66031 2.06662 2.64871 2.06710 2.68343 2.69156 2.79471 2.07382 2.06991 2.66945 2.06879 2.67020 2.06735 2.67432 2.07004 2.67327 2.06978 2.06923 2.11801 2.12003 2.16066 2.00779 2.11342 2.12498 2.03330 2.12079 2.07238 2.10381 2.10689 2.08523 2.07039 2.12757 2.08112 2.09045 2.11160 2.11233 2.08572 2.08511 2.10186 2.11518 2.06615 2.07366 2.10047 2.10891 2.07735 2.08143 2.12439 2.10345 2.08318 2.09650 2.10105 2.08565 2.09649 2.08998 2.09615 2.09702 2.18038 2.10323 1.99958 -0.35005 2.84622 -0.90103 2.33666 -3.08905 0.03676 -0.00532 3.12049 3.09501 -0.04555 0.00648 -3.13408 -3.05423 0.06996 -0.01354 3.11066 3.05560 -0.08045 0.00987 -3.12619 -0.00132 3.13386 -3.12711 0.00808 -0.00097 3.13827 3.13955 -0.00439 0.00668 -3.12851 -3.14001 0.00799 -0.00550 3.13838 3.14126 0.00195 -3.14054 0.00067 -0.00413 3.13707 0.00648 3.13665 -3.11763 0.01255 0.00092 -3.14156 3.13684 -0.00564 0.00397 3.13807 -3.12612 0.00798 -0.00773 3.14136 3.13475 0.00066 0.00019 0.00012 -0.00005 -0.00006 -0.00002 -0.00006 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00041 0.00035 -0.00009 -0.00008 -0.00012 -0.00009 -0.00016 -0.00006 -0.00005 0.00002 -0.00005 -0.00001 -0.00011 -0.00017 -0.00005 -0.00004 -0.00008 -0.00005 0.00008 -0.00006 0.00000 -0.00004 -0.00011 -0.00004 -0.00003 -0.00014 -0.00051 -0.00010 -0.00004 0.00015 -0.00031 0.00020 0.00012 -0.00009 -0.00007 0.00015 -0.00006 -0.00001 0.00007 0.00010 -0.00008 -0.00002 -0.00004 0.00017 -0.00013 -0.00007 0.00010 -0.00003 -0.00003 -0.00007 0.00010 -0.00005 0.00008 -0.00003 -0.00005 0.00016 -0.00011 -0.00006 0.00006 0.00001 0.00009 -0.00011 0.00002 -0.00003 -0.00012 0.00014 0.00066 0.00056 -0.00302 -0.00320 -0.00011 -0.00020 -0.00001 -0.00009 0.00015 0.00006 0.00006 -0.00003 -0.00017 -0.00028 0.00003 -0.00008 0.00017 0.00013 0.00002 -0.00002 -0.00003 0.00005 0.00006 0.00014 -0.00007 -0.00006 0.00002 0.00003 0.00002 -0.00007 -0.00003 -0.00011 0.00003 0.00003 0.00008 0.00007 0.00013 -0.00030 0.00009 -0.00034 -0.00008 -0.00004 0.00003 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00007 -0.00004 0.00004 -0.00007 -0.00003 0.00008 -0.00003 0.00008 0.00018 0.00012 0.00004 -0.00008 0.00004 -0.00006 0.00004 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00010 0.00001 0.00002 0.00007 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00007 -0.00014 0.00004 -0.00010 0.00006 0.00007 -0.00008 0.00001 -0.00006 0.00014 -0.00007 0.00000 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00014 -0.00010 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00005 0.00017 0.00041 -0.00021 -0.00023 0.00023 0.00023 -0.00003 -0.00004 -0.00010 -0.00019 0.00014 0.00005 0.00004 0.00002 0.00005 0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00016 0.00005 -0.00016 0.00006 -0.00006 -0.00012 0.00004 -0.00003 0.00024 0.00003 0.00019 -0.00002 -0.00013 -0.00007 -0.00008 -0.00001 -0.00019 0.00012 -0.00024 0.00006 -0.00013 0.00004 -0.00012 0.00005 -0.00004 0.00001 0.00001 0.00006 0.00013 0.00016 -0.00004 -0.00001 -0.00005 -0.00007 -0.00010 -0.00012 0.00059 0.00048 -0.00005 -0.00016 -0.00008 -0.00015 -0.00011 0.00002 -0.00004 0.00002 -0.00004 -0.00002 -0.00007 -0.00007 -0.00003 -0.00002 -0.00001 -0.00004 0.00006 -0.00004 0.00001 -0.00003 -0.00009 -0.00003 -0.00001 -0.00006 -0.00065 -0.00006 -0.00015 0.00021 -0.00024 0.00012 0.00013 -0.00015 0.00007 0.00008 -0.00006 -0.00004 0.00010 0.00009 -0.00005 -0.00004 0.00000 0.00012 -0.00013 -0.00010 0.00010 -0.00001 -0.00007 0.00006 0.00000 -0.00002 0.00006 -0.00003 -0.00003 0.00014 -0.00012 -0.00009 0.00008 0.00001 0.00008 -0.00010 0.00003 0.00002 -0.00011 0.00010 0.00083 0.00097 -0.00323 -0.00343 0.00012 0.00003 -0.00004 -0.00013 0.00005 -0.00013 0.00019 0.00002 -0.00013 -0.00026 0.00008 -0.00005 0.00023 0.00014 0.00005 -0.00003 -0.00019 0.00011 -0.00010 0.00020 -0.00012 -0.00019 0.00006 0.00000 0.00026 -0.00004 0.00016 -0.00013 -0.00010 -0.00004 0.00000 0.00006 -0.00006 -0.00018 -0.00015 -0.00028 -0.00021 0.00000 -0.00008 0.00013 -0.00005 0.00000 0.00003 0.00008 0.00021 0.00012 0.00000 -0.00009 -0.00007 0.00001 -0.00013 -0.00004 2.65678 2.69349 2.38549 2.67921 2.68290 2.67088 2.66433 2.66033 2.06657 2.64874 2.06706 2.68341 2.69149 2.79463 2.07379 2.06989 2.66944 2.06874 2.67026 2.06731 2.67434 2.07000 2.67319 2.06975 2.06922 2.11795 2.11938 2.16059 2.00764 2.11363 2.12474 2.03342 2.12092 2.07223 2.10388 2.10697 2.08517 2.07034 2.12767 2.08122 2.09040 2.11155 2.11233 2.08585 2.08499 2.10176 2.11528 2.06614 2.07359 2.10054 2.10892 2.07733 2.08149 2.12435 2.10343 2.08332 2.09638 2.10096 2.08573 2.09650 2.09006 2.09605 2.09705 2.18040 2.10311 1.99968 -0.34922 2.84720 -0.90427 2.33323 -3.08893 0.03679 -0.00536 3.12036 3.09506 -0.04568 0.00667 -3.13406 -3.05435 0.06971 -0.01346 3.11061 3.05583 -0.08031 0.00992 -3.12622 -0.00151 3.13397 -3.12721 0.00828 -0.00109 3.13809 3.13961 -0.00440 0.00694 -3.12855 -3.13985 0.00785 -0.00560 3.13834 3.14126 0.00201 -3.14059 0.00049 -0.00429 3.13679 0.00627 3.13665 -3.11771 0.01267 0.00087 -3.14156 3.13687 -0.00556 0.00418 3.13819 -3.12612 0.00789 -0.00781 3.14137 3.13462 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000025 0.008853 0.002194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456959e-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 R24 R25 R26 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 3 4 15 5 6 10 11 8 16 9 17 8 9 15 18 19 12 20 13 21 14 22 14 23 24 25 1.4056 1.4251 1.2624 1.4179 1.4198 1.4134 1.41 1.4078 1.0936 1.4016 1.0939 1.42 1.4243 1.4789 1.0974 1.0954 1.4126 1.0948 1.413 1.094 1.4152 1.0954 1.4146 1.0953 1.095 1.1208 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 5 1 1 10 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 2 2 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 6 6 10 11 11 8 16 16 9 17 17 9 15 15 7 18 18 7 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 7 25 25 121.4688 123.7966 115.0378 121.0903 121.7521 116.4993 121.5123 118.7384 120.5393 120.7161 119.4748 118.6245 121.9007 119.2396 119.7741 120.9857 121.0277 119.5031 119.4682 120.4275 121.1908 118.3815 118.8122 120.3483 120.8318 119.0234 119.2573 121.7185 120.519 119.3573 120.1205 120.3811 119.4988 120.1201 119.7473 120.1007 120.1506 124.9266 120.506 114.5674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 10 10 3 3 16 16 3 3 17 17 9 9 15 15 8 8 15 15 8 8 9 9 4 4 20 20 4 4 21 21 10 10 22 22 11 11 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 10 11 8 16 8 16 9 17 9 17 12 20 12 20 13 21 13 21 7 18 7 18 7 19 7 19 5 18 5 18 6 19 6 19 2 25 2 25 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -20.0566 163.0766 -51.6253 133.8809 -176.9896 2.1063 -0.3048 178.7911 177.3308 -2.6098 0.3713 -179.5693 -174.9944 4.0086 -0.7755 178.2275 175.0732 -4.6095 0.5653 -179.1174 -0.0758 179.5571 -179.1701 0.4628 -0.0554 179.8097 179.8832 -0.2517 0.3828 -179.2502 -179.9095 0.4576 -0.3152 179.816 179.9807 0.1119 -179.9394 0.0385 -0.2369 179.741 0.3712 179.7169 -178.6268 0.7189 0.0528 -179.9979 179.7274 -0.3233 0.2274 179.7979 -179.1133 0.4572 -0.4431 179.9866 179.608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,15,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;;s5s7;s6s7;s4;s4;s10;s11;s12s13;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.363691 0.000000 1.360951 5.025679 0.000000 1.384942 7.232255 2.350001 0.000000 2.386768 4.778897 1.394844 2.858413 0.000000 2.386409 4.224744 1.394763 3.515837 2.415920 0.000000 4.150653 2.365975 2.789703 4.949512 2.416017 2.415989 0.000000 3.658559 3.606558 2.416000 4.202278 1.394954 2.789725 1.394843 0.000000 3.658282 2.831646 2.415922 4.674292 2.789731 1.394894 1.394861 2.415962 0.000000 2.386832 7.123465 2.845215 1.383118 3.144363 3.815628 4.960649 4.259685 4.776572 0.000000 2.386834 8.429281 3.494817 1.383076 3.815316 4.726590 6.095576 5.198929 5.900195 2.415902 0.000000 3.658761 8.270441 4.189396 2.395563 4.259125 5.199153 6.139376 5.311555 6.091139 1.394956 2.789841 0.000000 3.658661 9.418546 4.654984 2.395423 4.775873 5.900203 7.087980 6.090636 7.007018 2.789711 1.394887 2.416094 0.000000 4.150903 9.347860 4.933260 2.765961 4.959894 6.095656 7.106841 6.139029 7.088202 2.415959 2.415971 1.394912 1.394871 0.000000 5.605126 1.234001 4.244176 6.368967 3.746592 3.747159 1.454473 2.467297 2.468231 6.276332 7.505405 7.373449 8.444295 8.385961 0.000000 2.657296 5.715096 2.171518 2.692951 1.086720 3.411165 3.389501 2.137244 3.875946 3.049138 3.330031 3.905341 4.128265 4.373080 4.603173 0.000000 2.634473 4.889046 2.157788 3.814494 3.402722 1.086576 3.398515 3.876289 2.151147 4.172675 4.978259 5.552664 6.180906 6.420843 4.617474 4.315860 0.000000 4.529566 3.930822 3.395231 4.882190 2.145773 3.876655 2.163949 1.087027 3.406770 4.866115 5.737652 5.725948 6.482842 6.477680 2.698719 2.440868 4.963229 0.000000 4.524842 2.565358 3.392127 5.591786 3.876411 2.141137 2.168151 3.409311 1.086873 5.653626 6.838598 6.970915 7.962186 8.019312 2.707309 4.962715 2.455387 4.318489 0.000000 2.653677 6.365205 2.682993 2.167192 3.047099 3.327363 4.372418 3.904623 4.126890 1.086115 3.409361 2.138746 3.875388 3.390217 5.613315 3.271925 3.698922 4.587667 4.917379 0.000000 2.630374 8.735738 3.788611 2.152971 4.168673 4.973517 6.416351 5.548561 6.176118 3.400333 1.085798 3.875638 2.153115 3.399442 7.830702 3.698930 5.162414 6.098383 7.090937 4.310609 0.000000 4.537762 8.462729 4.883672 3.382091 4.875578 5.751038 6.491756 5.737593 6.497771 2.154456 3.875935 1.086105 3.400213 2.154021 7.606358 4.594769 6.114963 6.082119 7.316363 2.457765 4.961731 0.000000 4.537434 10.377852 5.582363 3.381773 5.661256 6.848834 8.026729 6.977410 7.971203 3.875760 2.154113 3.400270 1.086049 2.154090 9.377698 4.926291 7.106830 7.306263 8.935492 4.961399 2.479646 4.297054 0.000000 5.236947 10.263865 5.992509 3.852006 5.936402 7.146851 8.056667 7.052885 8.098021 3.400137 3.400173 2.154039 2.154092 1.086046 9.284517 5.289181 7.475528 7.298696 9.025995 4.283177 4.296189 2.480652 2.480953 0.000000 6.179098 2.027817 4.840469 6.801064 4.047381 4.599067 2.184795 2.655593 3.438430 6.667133 7.849353 7.638531 8.689553 8.595108 1.103383 4.707315 5.552089 2.418930 3.797847 6.077137 8.191868 7.832029 9.581788 9.429557 0.000000 1.9381442 0.2748428 0.2635422 -9.92712 -9.92141 -9.92071 -9.91957 -9.91882 -9.91747 -9.91728 -9.91537 -9.91503 -9.91189 -1.02708 -0.96431 -0.81267 -0.79808 -0.72546 -0.70391 -0.69828 -0.68676 -0.61462 -0.58032 -0.57103 -0.56004 -0.52854 -0.51790 -0.46840 -0.45982 -0.44107 -0.43941 -0.41514 -0.41043 -0.39835 -0.39564 -0.38150 -0.37634 -0.36893 -0.35488 -0.34995 -0.33376 -0.33118 -0.32633 -0.31002 -0.29618 -0.25214 -0.24448 -0.24015 -0.21184 -0.20383 -0.09700 -0.06004 -0.04553 -0.04067 -0.00340 0.06958 0.08523 0.09277 0.10045 0.10924 0.12495 0.12658 0.13039 0.13365 0.14349 0.14510 0.15117 0.15239 0.17914 0.19474 0.20307 0.20846 0.22232 0.22552 0.24584 0.25381 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81438 -18.75650 -9.98575 -9.97765 -9.97644 -9.92712 -9.92141 -9.92071 -9.91957 -9.91882 -9.91747 -9.91728 -9.91537 -9.91503 -9.91189 -1.02708 -0.96431 -0.81267 -0.79808 -0.72546 -0.70391 -0.69828 -0.68676 -0.61462 -0.58032 -0.57103 -0.56004 -0.52854 -0.51790 -0.46840 -0.45982 -0.44107 -0.43941 -0.41514 -0.41043 -0.39835 -0.39564 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-3.1126 -42.3969 -4.5281 0.4280 4.1173 -24.3617 -5295.5071 -530.1564 -348.8885 -114.0149 60.5565 0.1938 -4.2137 -3.4029 -1.3318 -786.0924 -801.5098 -124.4894 3.9914 12.0084 6.0651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,15,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;;s5s7;s6s7;s4;s4;s10;s11;s12s13;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.498180 0.000000 1.405597 5.135765 0.000000 1.425081 7.556065 2.469397 0.000000 2.490618 4.888254 1.417865 2.967867 0.000000 2.383405 4.339905 1.419772 3.699802 2.470854 0.000000 4.223332 2.432785 2.821573 5.172041 2.461525 2.452623 0.000000 3.747345 3.686630 2.431381 4.366613 1.407778 2.827961 1.420010 0.000000 3.678129 2.940801 2.436938 4.889549 2.841620 1.401638 1.424310 2.453763 0.000000 2.479658 7.776585 3.085175 1.413449 3.214368 4.315707 5.419732 4.495970 5.333079 0.000000 2.410788 8.669801 3.591573 1.409962 4.048751 4.760165 6.288841 5.445171 5.988053 2.463564 0.000000 3.752085 9.070225 4.451893 2.432663 4.412006 5.720107 6.707136 5.658977 6.720577 1.412612 2.831478 0.000000 3.708562 9.844042 4.816302 2.432647 5.051332 6.061568 7.424963 6.437094 7.249581 2.834482 1.413009 2.447576 0.000000 4.233822 10.026152 5.167081 2.812555 5.204187 6.467591 7.609079 6.531328 7.567822 2.455327 2.453500 1.415191 1.414636 0.000000 5.702020 1.262375 4.300392 6.625437 3.807208 3.810105 1.478895 2.507837 2.526785 6.787780 7.735061 8.026948 8.839841 8.972016 0.000000 2.764951 5.840264 2.186804 2.695755 1.093606 3.461441 3.454477 2.179581 3.935111 2.771551 3.623411 3.728278 4.398167 4.443943 4.686169 0.000000 2.558438 5.043928 2.168019 3.950677 3.447990 1.093863 3.456486 3.921292 2.186678 4.690767 4.884956 6.072779 6.223571 6.730957 4.710123 4.346349 0.000000 4.650738 3.976146 3.427715 5.051975 2.169751 3.925328 2.180362 1.097417 3.447376 5.022508 6.060435 6.014625 6.902910 6.884771 2.714199 2.506877 5.018660 0.000000 4.562232 2.631116 3.440577 5.848104 3.936665 2.180504 2.170629 3.437205 1.095351 6.313913 6.919495 7.715842 8.216898 8.568377 2.723384 5.030170 2.546976 4.339234 0.000000 2.730643 7.123390 2.917987 2.181736 2.970035 3.982839 4.874902 4.049639 4.836621 1.094755 3.452055 2.186126 3.929005 3.451113 6.169227 2.750333 4.440745 4.583055 5.780805 0.000000 2.601877 8.733981 3.784983 2.166229 4.396552 4.774287 6.437332 5.727286 6.018886 3.444364 1.093995 3.925169 2.195186 3.454888 7.873158 4.125182 4.779065 6.405469 6.876208 4.340316 0.000000 4.643152 9.451303 5.175942 3.425125 4.997676 6.394326 7.169539 6.105245 7.283761 2.170863 3.926851 1.095417 3.441703 2.181415 8.398567 4.305156 6.794732 6.349408 8.265292 2.510799 5.020476 0.000000 4.580570 10.737061 5.725188 3.424917 5.974412 6.930271 8.329936 7.345195 8.134173 3.929755 2.172641 3.441695 1.095282 2.180800 9.738834 5.307407 7.033578 7.787294 9.082126 5.024229 2.527602 4.349415 0.000000 5.328418 11.032181 6.244796 3.907546 6.202982 7.554059 8.619892 7.491385 8.633606 3.446081 3.445166 2.180850 2.180885 1.094991 9.951081 5.374631 7.819586 7.758587 9.641710 4.355523 4.363158 2.514067 2.514251 0.000000 6.261196 2.070327 4.866749 7.008683 4.064806 4.647850 2.195821 2.658599 3.491683 7.054047 8.090016 8.180509 9.086202 9.129056 1.120803 4.748513 5.630241 2.387511 3.824306 6.443722 8.296833 8.475666 9.977749 10.046842 0.000000 2.1472976 0.2483297 0.2349300 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5473 LenP2D= 18652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.83D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -650.718835749590 -650.715921749260 0.002914000330 -650.860812898121 -0.144891148861 -650.926246622225 -0.065433724104 -650.948911319086 -0.022664696861 -650.949799230808 -0.000887911722 -650.950001608380 -0.000202377572 -650.950043980369 -0.000042371989 -650.950047360863 -0.000003380494 -650.949981968539 0.000065392324 -650.949982010952 -0.000000042414 -650.949982131591 -0.000000120639 -650.949982184418 -0.000000052827 -650.949982196293 -0.000000011875 -650.949982197222 -0.000000000929 -650.949982197262 -0.000000000039 -650.949982197278 -0.000000000016 -650.949982197 17 6.487548328901e+02 -3.262512531635e+03 1.089968081494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67082484e+00 -5.42167989e-01 -4.63230188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009447922 0.036060220 0.003136565 -0.036276794 0.010145671 0.021943856 -0.014188679 -0.009895819 -0.001644549 -0.001759042 -0.000361821 -0.002809179 -0.001811166 -0.014578218 -0.015205341 -0.006337085 0.012154620 0.009921344 -0.007862207 -0.007028098 -0.002569015 0.010032770 -0.003098334 -0.007248753 0.004738944 0.015137036 0.009733081 -0.001295275 -0.017631514 0.017325404 0.009964629 0.012771023 -0.012949632 -0.000040734 -0.006812745 0.005968065 0.008614275 0.001986373 -0.004016108 0.012363446 -0.009633467 -0.000227773 0.012343069 -0.008474117 -0.011594486 0.006754163 0.000101138 -0.000737772 0.003843583 0.004045019 0.002642717 -0.002792705 -0.004857466 -0.003853699 -0.006827170 -0.001692907 0.001206509 -0.006659272 0.001587202 0.001161675 -0.002948525 0.005136821 -0.002738629 -0.000574151 -0.004624759 0.004141880 0.004670129 0.001638014 -0.003736284 0.005016006 -0.003977605 0.000115383 0.001583868 -0.008096267 -0.007965259 0.036276794 0.009878431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.965046808255 -650.965272118705 -0.000225310450 -650.965271704644 0.000000414061 -650.965273131464 -0.000001426820 -650.965243388660 0.000029742804 -650.965243299935 0.000000088724 -650.965243597391 -0.000000297456 -650.965243700162 -0.000000102771 -650.965243715674 -0.000000015511 -650.965243716227 -0.000000000553 -650.965243716335 -0.000000000108 -650.965243716342 -0.000000000007 -650.965243716361 -0.000000000019 -650.965243716 13 6.477170185677e+02 -3.216150384967e+03 1.067423115290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821563 -18.757632 -9.993255 -9.984042 -9.981753 -9.933838 -9.927870 -9.926874 -9.926478 -9.926412 -9.925843 -9.925246 -9.924281 -9.923951 -9.921784 -1.003000 -0.946704 -0.804031 -0.790188 -0.719054 -0.700905 -0.695730 -0.682668 -0.609658 -0.577720 -0.567053 -0.556646 -0.524886 -0.510063 -0.465797 -0.452439 -0.437429 -0.430911 -0.415544 -0.409790 -0.398018 -0.395274 -0.378156 -0.370621 -0.366620 -0.353951 -0.346715 -0.337392 -0.331565 -0.324458 -0.308447 -0.297545 -0.250425 -0.245563 -0.241540 -0.212357 -0.203512 -0.099718 -0.062626 -0.052727 -0.051430 -0.007976 0.050224 0.075898 0.081759 0.093457 0.102481 0.115252 0.118914 0.125773 0.134423 0.137183 0.139353 0.143445 0.146858 0.163262 0.185400 0.194715 0.204736 0.209242 0.219107 0.240362 0.243977 0.257458 0.261750 0.267271 0.276932 0.288554 0.301062 0.305944 0.317993 0.319749 0.326343 0.334761 0.338311 0.342450 0.351276 0.353647 0.364352 0.366942 0.373383 0.381969 0.384274 0.389643 0.398126 0.403718 0.407826 0.410881 0.417119 0.425125 0.437351 0.443826 0.454400 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13227 0.85940 0.94004 0.90775 0.96743 1.18808 1.29448 0.16143 0.38090 0.46610 1.13256 0.85914 0.97917 0.86278 1.15733 1.17694 1.02145 0.29499 0.37444 0.35525 1.17451 0.81401 0.78104 0.31850 0.77936 0.89933 0.83643 -0.06932 0.01708 0.11179 1.17446 0.81402 0.77481 0.32370 0.79063 0.86765 0.87033 -0.03424 0.00845 0.06675 1.17432 0.81413 0.74922 0.51987 0.93933 0.87912 0.81940 0.10871 0.13029 0.20715 1.17434 0.81409 0.75009 0.55704 0.91014 0.90054 0.81859 0.02142 0.19707 0.22350 1.17435 0.81402 0.75650 0.41584 0.90852 0.88030 0.82685 -0.14168 -0.12236 0.09898 1.17442 0.81401 0.75433 0.56711 0.91756 0.88833 0.79256 0.06098 0.18035 0.21218 1.17441 0.81402 0.75693 0.56084 0.94357 0.87582 0.78051 0.13022 0.11735 0.18079 1.17435 0.81412 0.75158 0.52619 0.92231 0.87722 0.82773 0.13496 0.11531 0.21990 1.17437 0.81411 0.75252 0.54981 0.89289 0.90915 0.82016 0.05309 0.20412 0.20840 1.17443 0.81416 0.75686 0.52349 0.88876 0.89622 0.81527 -0.01952 0.17127 0.18013 1.17443 0.81417 0.75790 0.51748 0.90777 0.87822 0.81431 0.09881 0.03557 0.19337 1.17441 0.81419 0.75486 0.53368 0.91550 0.87932 0.81056 0.13552 0.07722 0.14976 1.17462 0.81396 0.79310 0.48661 0.88556 0.86812 0.73588 0.09510 0.17692 0.17956 0.51154 0.21757 0.51040 0.22662 0.51338 0.25097 0.50941 0.21506 0.51221 0.22026 0.51099 0.22873 0.51500 0.25187 0.51503 0.25107 0.51500 0.25088 0.51239 0.32460 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 O O C C C C C C C C C C C C C H H H H H H H H H H -0.297882 -0.214057 0.337294 0.343435 -0.341548 -0.366818 0.388681 -0.361822 -0.334469 -0.363679 -0.378606 -0.201050 -0.192018 -0.245023 -0.209428 0.270893 0.262981 0.235646 0.275526 0.267521 0.260277 0.233128 0.233899 0.234112 0.163005 0.00000 2.00062669e+00 -6.93654049e-01 -3.05496074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0851 -1.7631 -0.7765 5.4378 -105.3366 -79.4542 -86.0430 0.1103 -0.7348 0.2016 -15.0587 10.8238 4.2349 0.1103 -0.7348 0.2016 255.9302 3.6597 1.2947 -3.6894 -20.2899 -25.6816 -5.5710 0.6774 2.8834 -23.4653 -6098.1973 -539.3322 -278.8683 75.5343 -98.4585 69.7862 -13.7354 -52.3457 -16.1947 -855.5884 -896.4859 -121.2933 -15.0899 -8.5274 35.3456 0 -650.9652437 3.223E-9 4.906E-5 -11.1957651,8.0472057,3.1485595,0.0819689,-0.5463421,0.1499126 C01[X(C13H10O2)] 2.0006267 -0.693654 -0.3054961 @ 0.000073710 0.000183707 0.000031412 0.000038094 -0.000030631 -0.000026299 -0.000220136 -0.000161144 -0.000038618 0.000123300 -0.000136476 0.000026270 0.000068445 0.000050968 0.000030215 0.000025200 0.000010825 -0.000005923 0.000023355 -0.000000012 0.000006675 -0.000027073 0.000011914 -0.000023794 -0.000038851 -0.000011418 -0.000008280 -0.000048330 0.000064273 -0.000038330 -0.000029435 0.000001083 0.000020667 0.000011092 -0.000001724 0.000016838 0.000014917 0.000000610 -0.000006767 -0.000013192 0.000016352 -0.000013079 -0.000008569 0.000006706 0.000020318 -0.000017244 0.000006774 -0.000006207 0.000002481 -0.000018735 0.000000323 -0.000003932 0.000009725 0.000004181 0.000003127 -0.000012802 0.000000782 0.000026630 -0.000009664 -0.000000103 0.000002816 -0.000006273 0.000013030 0.000009305 0.000005462 -0.000015432 -0.000001429 0.000000243 0.000014102 -0.000005385 0.000001993 0.000001994 -0.000008893 0.000018246 -0.000003974 188.13789999999995 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,15,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;;s5s7;s6s7;s4;s4;s10;s11;s12s13;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000066139 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,15,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;;s5s7;s6s7;s4;s4;s10;s11;s12s13;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18565.inp" -scrdir="/scratch/" chk=000066139-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 000066139 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000251 0.000058 0.024086 0.008914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.236116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.0449970677 170 400 170 52 52 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 25 25 25 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 0 188.13789999999995 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,15,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;;s5s7;s6s7;s4;s4;s10;s11;s12s13;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.498181 0.000000 1.405597 5.135765 0.000000 1.425080 7.556065 2.469397 0.000000 2.490619 4.888254 1.417866 2.967867 0.000000 2.383406 4.339905 1.419772 3.699803 2.470854 0.000000 4.223332 2.432786 2.821573 5.172040 2.461524 2.452623 0.000000 3.747346 3.686631 2.431381 4.366613 1.407777 2.827961 1.420010 0.000000 3.678129 2.940801 2.436938 4.889549 2.841621 1.401638 1.424311 2.453764 0.000000 2.479658 7.776584 3.085175 1.413448 3.214368 4.315707 5.419731 4.495969 5.333079 0.000000 2.410788 8.669801 3.591572 1.409962 4.048751 4.760165 6.288840 5.445170 5.988053 2.463563 0.000000 3.752085 9.070225 4.451893 2.432662 4.412006 5.720108 6.707136 5.658977 6.720577 1.412612 2.831478 0.000000 3.708561 9.844042 4.816302 2.432647 5.051332 6.061568 7.424962 6.437093 7.249581 2.834482 1.413009 2.447575 0.000000 4.233822 10.026152 5.167081 2.812555 5.204188 6.467591 7.609079 6.531328 7.567822 2.455328 2.453501 1.415191 1.414637 0.000000 5.702021 1.262375 4.300392 6.625437 3.807208 3.810105 1.478895 2.507838 2.526785 6.787780 7.735061 8.026948 8.839841 8.972016 0.000000 2.764951 5.840264 2.186804 2.695754 1.093606 3.461442 3.454477 2.179580 3.935111 2.771551 3.623410 3.728278 4.398167 4.443942 4.686170 0.000000 2.558439 5.043928 2.168019 3.950677 3.447990 1.093862 3.456486 3.921292 2.186677 4.690767 4.884955 6.072780 6.223571 6.730958 4.710123 4.346349 0.000000 4.650739 3.976147 3.427715 5.051975 2.169751 3.925328 2.180362 1.097418 3.447377 5.022508 6.060435 6.014625 6.902910 6.884771 2.714199 2.506877 5.018660 0.000000 4.562232 2.631116 3.440576 5.848103 3.936665 2.180504 2.170629 3.437206 1.095350 6.313912 6.919495 7.715842 8.216898 8.568377 2.723384 5.030170 2.546975 4.339235 0.000000 2.730644 7.123390 2.917987 2.181736 2.970035 3.982840 4.874902 4.049639 4.836621 1.094755 3.452055 2.186126 3.929005 3.451113 6.169227 2.750333 4.440745 4.583054 5.780805 0.000000 2.601876 8.733981 3.784983 2.166229 4.396552 4.774287 6.437331 5.727285 6.018886 3.444364 1.093995 3.925169 2.195186 3.454889 7.873158 4.125182 4.779064 6.405469 6.876207 4.340316 0.000000 4.643152 9.451303 5.175941 3.425125 4.997675 6.394326 7.169538 6.105244 7.283761 2.170863 3.926851 1.095417 3.441703 2.181415 8.398567 4.305155 6.794732 6.349407 8.265291 2.510799 5.020475 0.000000 4.580570 10.737062 5.725189 3.424918 5.974413 6.930272 8.329936 7.345195 8.134173 3.929755 2.172642 3.441695 1.095283 2.180800 9.738835 5.307407 7.033579 7.787294 9.082126 5.024229 2.527603 4.349414 0.000000 5.328418 11.032181 6.244796 3.907546 6.202982 7.554059 8.619891 7.491385 8.633606 3.446081 3.445166 2.180850 2.180885 1.094990 9.951081 5.374631 7.819586 7.758587 9.641710 4.355522 4.363158 2.514067 2.514251 0.000000 6.261196 2.070327 4.866748 7.008682 4.064805 4.647849 2.195820 2.658599 3.491683 7.054046 8.090015 8.180509 9.086201 9.129055 1.120803 4.748513 5.630241 2.387511 3.824306 6.443721 8.296833 8.475665 9.977749 10.046841 0.000000 C13H10O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,12,13,10,11,8,9,5,6,15,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:25OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s3;s3;;s5s7;s6s7;s4;s4;s10;s11;s12s13;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1472975 0.2483297 0.2349300 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5473 LenP2D= 18652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.83D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -650.744672518272 -650.704668297871 0.040004220401 -650.883194126805 -0.178525828934 -650.926518427648 -0.043324300844 -650.962836393101 -0.036317965453 -650.964651434947 -0.001815041846 -650.965210751768 -0.000559316820 -650.965264190852 -0.000053439084 -650.965271542306 -0.000007351455 -650.965258800329 0.000012741977 -650.965258834481 -0.000000034152 -650.965258971987 -0.000000137506 -650.965259024756 -0.000000052769 -650.965259032350 -0.000000007594 -650.965259033513 -0.000000001163 -650.965259033559 -0.000000000046 -650.965259033557 0.000000000002 -650.965259033563 -0.000000000006 -650.965259034 18 6.477169451191e+02 -3.216150088863e+03 1.067422887642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.87D-15 1.28D-09 XBig12= 6.99D+02 1.98D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 2.29D+02 3.70D+00. 75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 7.82D-01 8.48D-02. 75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 8.61D-04 3.71D-03. 60 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 1.89D-07 3.93D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 1.61D-11 3.21D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 2.54D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.903 -1.870 123.396 -12.255 -0.470 83.417 479.726 -2.675 262.564 -37.693 -0.194 151.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1111.600S 2017-05-31T01:13:03.000+02:00 -18.82157 -18.75763 -9.99326 -9.98404 -9.98175 -9.93384 -9.92787 -9.92688 -9.92648 -9.92641 -9.92585 -9.92525 -9.92429 -9.92395 -9.92179 -1.00300 -0.94670 -0.80403 -0.79019 -0.71906 -0.70091 -0.69573 -0.68267 -0.60966 -0.57772 -0.56706 -0.55665 -0.52489 -0.51006 -0.46580 -0.45244 -0.43743 -0.43091 -0.41554 -0.40979 -0.39802 -0.39528 -0.37816 -0.37062 -0.36662 -0.35395 -0.34672 -0.33739 -0.33157 -0.32446 -0.30845 -0.29755 -0.25043 -0.24557 -0.24154 -0.21236 -0.20351 -0.09972 -0.06263 -0.05273 -0.05143 -0.00798 0.05023 0.07590 0.08176 0.09346 0.10248 0.11525 0.11891 0.12577 0.13443 0.13718 0.13935 0.14344 0.14686 0.16327 0.18541 0.19471 0.20471 0.20925 0.21909 0.24037 0.24397 0.25745 0.26174 0.26726 0.27693 0.28856 0.30104 0.30594 0.31799 0.31974 0.32633 0.33477 0.33831 0.34246 0.35128 0.35365 0.36434 0.36695 0.37338 0.38197 0.38425 0.38964 0.39813 0.40375 0.40783 0.41089 0.41714 0.42513 0.43736 0.44382 0.45438 0.47015 0.48378 0.50178 0.51230 0.53057 0.57430 0.58323 0.60019 0.60575 0.61094 0.61554 0.63046 0.65148 0.65682 0.66546 0.69606 0.70814 0.72712 0.76210 0.79550 0.83350 0.85983 0.88082 0.89198 0.89669 0.90938 0.91713 0.93877 0.94383 0.96154 1.00404 1.02149 1.02886 1.04710 1.08654 1.14046 1.14922 1.15548 1.20100 1.22672 1.24005 1.29020 1.36529 1.44999 1.46524 1.66867 1.78676 22.24368 22.28379 22.47443 22.49969 22.53655 22.54099 22.55895 22.61120 22.62606 22.64389 22.69981 22.74872 22.75584 41.53078 41.55653 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 O O C C C C C C C C C C C C C H H H H H H H H H H -0.297901 -0.214059 0.337287 0.343486 -0.341607 -0.366781 0.388645 -0.361737 -0.334481 -0.363723 -0.378691 -0.201016 -0.192043 -0.245001 -0.209380 0.270938 0.262963 0.235616 0.275510 0.267567 0.260283 0.233120 0.233910 0.234105 0.162991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.297901 -0.214059 0.337287 0.343486 -0.070669 -0.103818 0.388645 -0.126121 -0.058971 -0.096156 -0.118408 0.032104 0.041866 -0.010896 -0.046389 0.00000 2.01688230e+00 -6.58994592e-01 -2.73578193e-01 2.55902739e+02 -1.87004855e+00 1.23395709e+02 -1.22546732e+01 -4.70160327e-01 8.34169182e+01 -12.6284 -2.5534 0.0004 0.0008 0.0008 5.1628 25.3871 43.7455 75.6460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0038 43.7025 75.6407 102.5397 171.8868 189.2820 225.0605 301.1100 313.5562 355.8846 410.5935 421.0471 435.7939 487.2701 503.7417 583.7746 603.9075 614.8469 642.9665 692.8399 717.6018 729.6323 769.9751 817.1498 828.4799 841.5977 849.0648 855.2802 913.5461 954.8967 971.8078 985.2059 987.6697 991.7289 1000.0346 1001.3075 1019.1397 1076.1186 1111.0085 1151.7205 1167.6626 1171.6769 1183.4784 1215.9749 1230.2651 1293.0660 1307.8096 1360.0125 1382.4542 1403.0274 1427.3432 1441.3119 1470.1969 1489.6763 1566.7480 1595.2050 1599.3715 1613.1949 1621.8051 2863.7571 3123.0994 3133.8550 3143.1300 3149.9038 3157.1075 3166.1494 3167.9966 3173.2852 3176.5295 5.4248 4.6653 4.5793 7.4919 7.7005 3.3615 5.1002 5.0103 3.5472 5.9609 2.9116 2.9515 6.1092 3.8826 2.7324 6.3347 6.0211 6.6835 6.4707 2.2885 4.3750 3.2779 1.7954 3.7851 1.4478 1.2590 1.4107 5.8837 1.4128 1.3793 1.3692 1.4540 6.2666 1.3062 2.7241 1.5792 2.1134 1.5080 1.2889 2.1196 1.2006 1.0791 1.4073 2.6398 4.6636 1.3031 1.3387 2.3031 7.0757 2.0079 4.3353 2.2654 2.2520 2.6064 7.9616 6.2067 6.4869 6.4591 6.8015 1.0845 1.0897 1.0852 1.0891 1.0888 1.0934 1.0966 1.0944 1.0969 1.1005 0.0020 0.0052 0.0154 0.0464 0.1340 0.0710 0.1522 0.2676 0.2055 0.4448 0.2892 0.3083 0.6836 0.5431 0.4085 1.2719 1.2938 1.4886 1.5761 0.6473 1.3274 1.0282 0.6271 1.4891 0.5855 0.5254 0.5992 2.5358 0.6947 0.7410 0.7618 0.8315 3.6017 0.7569 1.6051 0.9329 1.2933 1.0289 0.9374 1.6565 0.9645 0.8728 1.1613 2.2997 4.1588 1.2837 1.3490 2.5098 7.9675 2.3288 5.2039 2.7727 2.8679 3.4078 11.5146 9.3056 9.7766 9.9036 10.5403 5.2405 6.2623 6.2795 6.3392 6.3649 6.4210 6.4768 6.4717 6.5080 6.5426 0.9590 0.7579 0.1786 5.0385 6.9988 6.6949 0.2217 4.2971 3.0164 10.4113 0.3712 0.8873 3.4859 13.2155 27.1092 4.7601 3.9824 3.4102 8.7284 27.7016 20.3254 19.5813 67.1988 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