Gaussian 09 GINC-KIMIK2025 CBGUSER 000081555 EM64L-G09RevD.01 13-Jun-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:10,7,5,12,13,4,9,11,6,8,3,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s6;s7;s8;s9;s11s12;s4;s4;s5;s5;s7;s7;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4223.inp" -scrdir="/scratch/" chk=000081555.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 000081555 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 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 3 3 8 5 6 14 15 7 16 17 8 9 10 18 19 11 12 20 21 22 23 13 24 13 25 26 1.2537 1.2536 1.4223 1.5302 1.5073 1.0929 1.1028 1.5286 1.0965 1.098 1.3884 1.3888 1.5204 1.0963 1.0963 1.3949 1.3949 1.0865 1.0946 1.0948 1.0945 1.3948 1.0871 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 2 5 5 5 6 6 14 4 4 4 7 7 16 4 4 8 5 5 5 10 10 18 3 3 6 6 6 12 7 7 7 21 21 22 8 8 13 9 9 13 11 11 12 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 10 10 10 11 11 11 12 12 12 13 13 13 2 8 8 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 10 18 19 18 19 19 6 11 11 12 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 122.2185 118.8908 118.8907 111.7006 115.852 105.6291 116.1171 106.1105 99.5423 111.242 110.864 109.7262 109.3558 109.2511 106.2668 120.9043 118.1836 120.9122 111.516 109.7946 109.9153 109.2096 109.0534 107.2499 121.4149 119.0381 119.5471 119.536 121.3717 119.0919 110.9945 111.0106 110.2588 108.3116 108.0842 108.075 119.9935 122.243 117.7635 119.9983 120.0121 119.9896 120.0129 120.0261 119.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1 1 2 2 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 5 18 18 18 19 19 19 3 3 6 6 6 6 20 20 8 8 24 24 9 9 25 25 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 7 7 7 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 156 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= 5110 LenP2D= 17544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.49D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00304 0.00375 0.00490 0.01109 0.01533 0.01954 0.02124 0.02154 0.02158 0.02160 0.02184 0.02197 0.02863 0.03569 0.03627 0.04810 0.04896 0.04967 0.05481 0.05563 0.05616 0.08145 0.08362 0.09216 0.09295 0.12022 0.12194 0.12987 0.15439 0.15812 0.15988 0.16001 0.16002 0.16020 0.16056 0.19347 0.21875 0.22018 0.22133 0.22834 0.23149 0.24980 0.25519 0.28256 0.29577 0.30434 0.31680 0.32902 0.33401 0.33906 0.34085 0.34121 0.34219 0.34277 0.34293 0.34433 0.34933 0.35210 0.35258 0.35309 0.35424 0.39329 0.41797 0.44700 0.46165 0.46565 0.47199 0.50963 0.69310 0.78105 0.81117 RFO step: Lambda=-1.56111749D-09. 1 2 0.00047138 0.00000020 0.00000018 0.00000001 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 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.44357 2.44361 2.80894 2.94112 2.87228 2.08408 2.09310 2.91929 2.08973 2.09613 2.69504 2.68737 2.91716 2.09455 2.09726 2.67807 2.66328 2.07147 2.09012 2.09087 2.08900 2.65508 2.06572 2.67535 2.06994 2.06816 2.14925 2.05556 2.07826 1.96375 1.88734 1.89289 1.94573 1.89058 1.88119 1.95478 1.90028 1.90944 1.91115 1.91418 1.87211 2.20085 2.06255 2.01978 1.96398 1.90217 1.91061 1.91299 1.91256 1.85853 2.12919 2.01364 2.14033 2.13865 2.05816 2.08637 1.93628 1.93872 1.94395 1.87935 1.88116 1.88171 2.08997 2.07101 2.12220 2.09541 2.09142 2.09633 2.08197 2.09553 2.10568 -2.74219 0.39134 0.41542 -2.73424 -3.13309 1.03400 -1.00689 0.99342 -1.12267 3.11962 -1.04206 3.12503 1.08414 -1.59774 1.54680 0.52608 -2.61257 2.59308 -0.54556 3.11707 -1.04039 0.98593 -1.05630 1.06942 3.09574 0.99359 3.11931 -1.13755 -0.00184 -3.13478 3.13687 0.00393 -3.12956 0.01618 0.01467 -3.12277 1.04100 -1.04876 3.13654 -1.07857 3.11485 1.01697 -3.11215 1.08127 -1.01661 3.12987 -0.01330 -0.01984 3.12017 -0.01734 3.13253 3.12004 -0.01328 0.01711 -3.12818 -3.12286 0.01503 0.00079 -3.13709 3.13408 -0.00379 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00097 0.00096 0.00102 0.00102 0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00005 0.00004 0.00004 -0.00060 -0.00047 -0.00059 -0.00046 -0.00062 -0.00049 -0.00007 -0.00006 -0.00006 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 0.00016 0.00016 0.00003 0.00004 -0.00010 -0.00008 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00005 -0.00007 -0.00006 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00004 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00005 -0.00001 0.00002 0.00010 0.00009 0.00009 0.00008 0.00007 0.00007 0.00010 0.00009 0.00009 -0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00007 0.00008 0.00008 0.00002 -0.00001 -0.00002 -0.00006 -0.00002 -0.00001 0.00002 0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00002 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00009 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00098 0.00101 0.00101 0.00104 0.00014 0.00012 0.00012 0.00011 0.00009 0.00009 0.00015 0.00013 0.00013 -0.00063 -0.00046 -0.00061 -0.00044 -0.00065 -0.00047 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00018 0.00016 0.00001 -0.00002 -0.00011 -0.00009 0.00004 0.00007 -0.00006 -0.00006 -0.00006 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00004 -0.00006 -0.00002 -0.00004 -0.00003 -0.00002 -0.00006 -0.00004 0.00004 0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00002 0.00000 2.44358 2.44362 2.80885 2.94110 2.87227 2.08409 2.09310 2.91930 2.08973 2.09613 2.69503 2.68736 2.91716 2.09455 2.09726 2.67807 2.66329 2.07147 2.09012 2.09087 2.08900 2.65509 2.06573 2.67536 2.06994 2.06816 2.14929 2.05554 2.07824 1.96376 1.88735 1.89290 1.94575 1.89059 1.88115 1.95477 1.90027 1.90945 1.91118 1.91416 1.87211 2.20079 2.06260 2.01979 1.96398 1.90218 1.91059 1.91300 1.91256 1.85853 2.12915 2.01366 2.14034 2.13863 2.05817 2.08637 1.93629 1.93873 1.94395 1.87934 1.88116 1.88171 2.08996 2.07102 2.12220 2.09542 2.09142 2.09632 2.08197 2.09553 2.10568 -2.74121 0.39235 0.41643 -2.73320 -3.13295 1.03412 -1.00677 0.99353 -1.12259 3.11971 -1.04191 3.12516 1.08427 -1.59837 1.54634 0.52547 -2.61300 2.59243 -0.54604 3.11707 -1.04037 0.98595 -1.05631 1.06944 3.09576 0.99359 3.11934 -1.13753 -0.00166 -3.13463 3.13688 0.00391 -3.12968 0.01609 0.01471 -3.12271 1.04094 -1.04883 3.13648 -1.07865 3.11476 1.01688 -3.11224 1.08118 -1.01670 3.12983 -0.01336 -0.01986 3.12014 -0.01737 3.13251 3.11999 -0.01332 0.01714 -3.12817 -3.12281 0.01506 0.00078 -3.13707 3.13406 -0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.003084 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.740225e-09 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 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 3 3 8 5 6 14 15 7 16 17 8 9 10 18 19 11 12 20 21 22 23 13 24 13 25 26 1.2931 1.2931 1.4864 1.5564 1.5199 1.1028 1.1076 1.5448 1.1058 1.1092 1.4262 1.4221 1.5437 1.1084 1.1098 1.4172 1.4093 1.0962 1.106 1.1064 1.1055 1.405 1.0931 1.4157 1.0954 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 2 5 5 5 6 6 14 4 4 4 7 7 16 4 4 8 5 5 5 10 10 18 3 3 6 6 6 12 7 7 7 21 21 22 8 8 13 9 9 13 11 11 12 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 10 10 10 11 11 11 12 12 12 13 13 13 2 8 8 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 10 18 19 18 19 19 6 11 11 12 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 123.1427 117.775 119.0755 112.5149 108.1369 108.4546 111.482 108.3225 107.7843 112.0007 108.8782 109.4026 109.5011 109.6743 107.264 126.0994 118.1754 115.725 112.5275 108.9863 109.4696 109.6062 109.5818 106.4857 121.9937 115.3729 122.6318 122.5356 117.9237 119.5403 110.9405 111.0805 111.3802 107.6786 107.7827 107.814 119.7466 118.6602 121.5931 120.0579 119.8297 120.1106 119.2883 120.0648 120.6466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1 1 2 2 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 5 18 18 18 19 19 19 3 3 6 6 6 6 20 20 8 8 24 24 9 9 25 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 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 8 8 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 11 6 11 7 16 17 7 16 17 7 16 17 8 9 8 9 8 9 10 18 19 10 18 19 10 18 19 3 11 3 11 12 20 12 20 21 22 23 21 22 23 21 22 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 -157.1159 22.4221 23.8018 -156.6602 -179.5127 59.2439 -57.6905 56.9189 -64.3245 178.7412 -59.7056 179.0511 62.1167 -91.5436 88.6252 30.1422 -149.689 148.5727 -31.2585 178.5949 -59.6102 56.4896 -60.5217 61.2732 177.373 56.9284 178.7234 -65.1769 -0.1055 -179.6098 179.7294 0.2251 -179.3108 0.9268 0.8406 -178.9218 59.6451 -60.0898 179.7105 -61.7973 178.4678 58.2681 -178.3131 61.952 -58.2477 179.3284 -0.762 -1.1369 178.7727 -0.9934 179.4805 178.7652 -0.7608 0.9801 -179.2318 -178.9268 0.8614 0.0451 -179.7418 179.5698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,7,5,12,13,4,9,11,6,8,3,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s6;s7;s8;s9;s11s12;s4;s4;s5;s5;s7;s7;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195225 0.000000 1.253671 1.253603 0.000000 4.158562 2.496150 2.905013 0.000000 4.709525 2.986342 3.541714 1.530210 0.000000 3.575150 2.753038 2.451368 1.507332 2.513823 0.000000 5.774472 3.750644 4.639112 2.524504 1.528607 3.867514 0.000000 2.306002 2.305944 1.422311 2.519806 3.347051 1.388399 4.701873 0.000000 4.722059 4.141107 3.724210 2.485624 3.311795 1.388826 4.639130 2.416124 0.000000 6.697378 4.825626 5.671068 3.878228 2.520504 5.033619 1.520378 5.778819 5.704848 0.000000 2.707843 3.561828 2.427930 3.795978 4.565254 2.404915 6.000502 1.394928 2.789851 6.991075 0.000000 4.930681 4.951472 4.211983 3.773324 4.539356 2.405109 5.951369 2.789806 1.394883 6.929928 2.416010 0.000000 4.102299 4.720708 3.708489 4.283935 5.053823 2.776878 6.531392 2.415920 2.415882 7.495791 1.394826 1.394760 0.000000 3.984414 2.082100 2.790365 1.092886 2.234812 2.217385 2.754740 2.837754 3.335709 4.213309 4.183239 4.535782 4.874214 0.000000 5.159793 3.522237 3.915470 1.102765 2.113497 2.100155 2.735348 3.349520 2.521989 4.119155 4.479837 3.900011 4.697080 1.676328 0.000000 4.108166 2.594595 3.091352 2.176921 1.096493 2.774482 2.156380 3.161371 3.750420 2.749340 4.330006 4.776913 5.015925 2.700302 3.043432 0.000000 5.377060 3.917364 4.239748 2.163660 1.098023 2.741830 2.156175 3.733374 3.087857 2.733865 4.739556 4.249606 4.951980 3.108742 2.417519 1.755689 0.000000 5.496485 3.350522 4.438562 2.769824 2.161817 4.174615 1.096274 4.798553 5.163758 2.147131 6.169764 6.457794 6.884900 2.563999 3.128340 2.502956 3.064677 0.000000 6.499291 4.451179 5.300323 2.746063 2.163361 4.144254 1.096286 5.188481 4.694536 2.145140 6.459968 6.070320 6.833206 2.974467 2.500535 3.065533 2.515330 1.765344 0.000000 5.693736 4.818581 4.611948 2.696328 3.380303 2.163406 4.497672 3.406752 1.086477 5.526286 3.876224 2.144726 3.394258 3.601975 2.305309 4.067792 2.961898 5.157865 4.326291 0.000000 6.322690 4.624944 5.435977 4.207819 2.781643 5.204546 2.168465 5.710291 6.004932 1.094614 6.877485 7.123861 7.507869 4.506322 4.692931 2.558212 3.088842 2.503875 3.064308 6.003175 0.000000 7.215771 5.478894 6.163111 4.191583 2.783397 5.179808 2.168776 6.043182 5.604170 1.094759 7.140288 6.772637 7.460244 4.752167 4.296922 3.114542 2.542836 3.065975 2.500955 5.301579 1.774732 0.000000 7.535687 5.560287 6.521622 4.677748 3.471114 5.956115 2.159144 6.719375 6.637712 1.094510 7.979934 7.911177 8.508492 4.850483 4.802453 3.751358 3.740579 2.473764 2.472259 6.387851 1.771982 1.771997 0.000000 2.433232 3.931976 2.684895 4.694453 5.399089 3.405660 6.798486 2.178422 3.876310 7.736021 1.087060 3.385477 2.130693 4.946693 5.459827 5.005110 5.647576 6.866339 7.345663 4.962475 7.503737 7.946965 8.718359 0.000000 5.992958 6.016843 5.298105 4.639014 5.336219 3.390669 6.694076 3.875942 2.154294 7.610933 3.400171 1.086137 2.153944 5.446155 4.580000 5.658528 4.885815 7.292805 6.702627 2.466426 7.875141 7.328993 8.578043 4.276056 0.000000 4.755179 5.677675 4.580450 5.370088 6.103711 3.863065 7.595392 3.400443 3.399953 8.511677 2.154433 2.153681 1.086187 5.943459 5.758667 6.015478 5.947084 7.957574 7.901478 4.288404 8.486283 8.433497 9.540980 2.444820 2.480111 0.000000 1.1731248 0.5371376 0.3965687 -9.93206 -9.93118 -9.92669 -9.92493 -9.89374 -9.88894 -9.88332 -9.87358 -1.14287 -0.97268 -0.83227 -0.75634 -0.74177 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1.43761 1.49309 1.64872 1.80808 22.30030 22.51243 22.54275 22.56175 22.62536 22.65696 22.66752 22.68400 22.70112 22.78401 31.35747 41.48572 41.59473 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 -18.78969 -18.78842 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5.011287 5.987021 3.952743 2.568421 5.126181 1.543696 5.980293 5.808408 0.000000 2.740437 3.603340 2.454216 3.922589 4.734375 2.494397 6.187813 1.417174 2.808985 7.214006 0.000000 4.974949 5.082881 4.284534 3.845459 4.621887 2.482833 6.052220 2.800828 1.409349 7.053990 2.434035 0.000000 4.135022 4.802989 3.760000 4.401201 5.195863 2.883489 6.690636 2.440964 2.447310 7.683724 1.405009 1.415735 0.000000 3.940039 2.314590 2.801372 1.102848 2.169605 2.180424 2.766528 2.824168 3.403148 4.215717 4.213131 4.618976 4.948625 0.000000 5.258622 3.882127 4.085658 1.107619 2.177270 2.143722 2.795701 3.440457 2.621678 4.222969 4.598623 4.011038 4.829221 1.785859 0.000000 4.556127 2.579965 3.319164 2.181495 1.105839 2.791901 2.179431 3.291659 3.783369 2.816740 4.491757 4.850151 5.150197 2.517776 3.086497 0.000000 5.753565 4.053968 4.474413 2.190818 1.109223 2.789302 2.184186 3.860031 3.131091 2.792368 4.887037 4.310578 5.071236 3.087079 2.519551 1.783625 0.000000 5.860397 3.659880 4.710327 2.800558 2.174660 4.214742 1.108389 4.956870 5.230727 2.181696 6.348582 6.555149 7.039141 2.538544 3.142340 2.511696 3.093787 0.000000 6.819745 4.802422 5.573178 2.783683 2.181991 4.201712 1.109824 5.342559 4.774238 2.182451 6.629994 6.165259 6.980459 3.067911 2.549580 3.094641 2.550279 1.777185 0.000000 5.746600 5.009932 4.700172 2.679023 3.373228 2.164246 4.516256 3.406228 1.096172 5.573544 3.905005 2.170537 3.437644 3.672437 2.366076 4.054308 2.950227 5.167865 4.348936 0.000000 6.897565 4.709284 5.748430 4.284158 2.831727 5.295205 2.196992 5.915672 6.102941 1.106044 7.108460 7.248473 7.700192 4.455585 4.796636 2.629479 3.144574 2.545224 3.108097 6.046435 0.000000 7.733615 5.648043 6.478222 4.274177 2.837532 5.285200 2.199065 6.244191 5.714643 1.106442 7.361978 6.895832 7.645977 4.780162 4.430642 3.192959 2.607773 3.108671 2.548890 5.359989 1.786284 0.000000 8.044280 5.797474 6.852153 4.767647 3.532387 6.061605 2.202098 6.934784 6.758784 1.105452 8.215501 8.050354 8.709920 4.894579 4.912357 3.826781 3.812886 2.528880 2.529085 6.453826 1.786669 1.787347 0.000000 2.372014 3.846724 2.606860 4.790034 5.549240 3.465963 6.963167 2.165485 3.901437 7.945637 1.093134 3.438163 2.185914 4.910615 5.545157 5.150288 5.788924 7.015069 7.492645 4.997377 7.724849 8.162928 8.937167 0.000000 6.042559 6.158935 5.379820 4.697519 5.395472 3.465824 6.768340 3.896128 2.172990 7.703845 3.428978 1.095364 2.181755 5.545721 4.682575 5.716671 4.918686 7.369203 6.769871 2.494696 7.970981 7.417166 8.685359 4.351757 0.000000 4.779687 5.740243 4.624702 5.495404 6.253255 3.977909 7.761639 3.434891 3.442580 8.706777 2.170830 2.186703 1.094424 6.027814 5.898182 6.162029 6.071826 8.121512 8.054220 4.345526 8.688060 8.624363 9.749078 2.526058 2.523130 0.000000 1.1243937 0.5030990 0.3698261 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= 154 154 154 154 154 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 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= 5077 LenP2D= 17339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.93D-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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.794697183177 -592.905217640115 -0.110520456938 -593.100033383831 -0.194815743716 -592.581990926349 0.518042457482 -593.138130465200 -0.556139538851 -593.120140149539 0.017990315661 -593.173494260068 -0.053354110530 -593.190081496986 -0.016587236917 -593.194688181445 -0.004606684459 -593.194854813236 -0.000166631791 -593.194863011613 -0.000008198378 -593.194864944982 -0.000001933369 -593.194780195537 0.000084749445 -593.194780234239 -0.000000038702 -593.194780264909 -0.000000030670 -593.194780337235 -0.000000072326 -593.194780449127 -0.000000111892 -593.194780451259 -0.000000002132 -593.194780451293 -0.000000000035 -593.194780451301 -0.000000000007 -593.194780451 20 5.913156695719e+02 -2.953277693707e+03 9.838055627837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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. -4.01223368e-01 1.83982982e+00 5.66023137e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.035861031 -0.036646966 0.015742355 0.045318756 -0.018806095 -0.010860679 -0.002900571 0.002643417 0.000163276 0.004342522 0.034047120 -0.020381976 0.004669744 -0.008931128 -0.003244093 0.037645990 -0.009142008 -0.020266850 -0.000762577 -0.000998762 0.003244497 -0.021658345 0.018466864 0.007676221 -0.009499269 0.011581849 0.003165155 0.005682469 -0.000174292 0.000384134 -0.020521477 -0.005829065 0.008256565 -0.002071213 0.013729713 0.000530305 -0.008727123 -0.002516453 0.003171772 0.000048399 -0.010100040 0.008730637 0.000998796 0.011879843 0.000152466 -0.001092316 -0.006108891 0.003796123 -0.002170158 0.006503169 0.002295514 -0.000918741 -0.005885141 -0.004376462 0.000188413 0.005115005 -0.006868715 0.005769202 0.001475880 -0.002986751 -0.000527597 -0.004602513 0.005548779 0.000158541 0.006147488 0.004297079 0.007875942 -0.000519857 -0.000118041 0.002106359 -0.007172151 -0.000069442 -0.002610281 0.006048027 0.000198563 -0.005484435 -0.000205012 0.001819569 0.045318756 0.012348197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.217862264386 -593.217880945781 -0.000018681395 -593.217881060707 -0.000000114926 -593.217880894582 0.000000166125 -593.217881102694 -0.000000208111 -593.217881156487 -0.000000053793 -593.217881156792 -0.000000000305 -593.217881156804 -0.000000000012 -593.217881156808 -0.000000000005 -593.217881157 9 5.903102327660e+02 -2.912697413537e+03 9.641537320285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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. (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 -18.799209 -18.798145 -14.209362 -9.976373 -9.951154 -9.936385 -9.935862 -9.932287 -9.930183 -9.907901 -9.894138 -9.891498 -9.880699 -1.107547 -0.951047 -0.817681 -0.740512 -0.736790 -0.703144 -0.659892 -0.633548 -0.585155 -0.561012 -0.535889 -0.518365 -0.490286 -0.469047 -0.454358 -0.449232 -0.431857 -0.413742 -0.407382 -0.395343 -0.383387 -0.364296 -0.352216 -0.347941 -0.337308 -0.326252 -0.307941 -0.297789 -0.287609 -0.281300 -0.265753 -0.260255 -0.253444 -0.243420 -0.232466 -0.135022 -0.062727 -0.051133 0.054493 0.069404 0.083433 0.090780 0.103098 0.114461 0.115873 0.124960 0.127577 0.135098 0.151744 0.160110 0.162270 0.167403 0.177054 0.182160 0.188327 0.192644 0.207595 0.208251 0.220839 0.237083 0.242627 0.254111 0.260071 0.261665 0.265396 0.275812 0.288412 0.305758 0.312566 0.320436 0.326561 0.338705 0.343393 0.352102 0.358451 0.368798 0.370703 0.379163 0.382444 0.401542 0.407791 0.424723 0.446404 0.457952 0.469761 0.484647 0.489519 0.500976 0.533046 0.538746 0.560867 0.592769 0.600588 0.616103 0.621379 0.634303 0.657028 0.683353 0.711493 0.720105 0.756417 0.775566 0.808583 0.855263 0.880926 0.899340 0.906214 0.935372 0.941384 0.950768 0.987792 1.010884 1.026550 1.053749 1.067601 1.095886 1.108266 1.108723 1.142538 1.150430 1.187346 1.204935 1.221375 1.278432 1.333854 1.367417 1.429158 1.460234 1.591195 1.730637 22.292340 22.506819 22.537454 22.553173 22.616049 22.640975 22.653778 22.668392 22.676749 22.752554 31.341442 41.456171 41.547367 29.116576 29.116850 22.046996 15.953950 15.955370 15.953923 15.955566 15.955607 15.954460 15.956531 15.958241 15.958851 15.957680 2.494336 2.821264 1.568141 1.706423 1.562228 1.473261 1.632860 1.780102 1.480985 1.475482 1.840869 1.252265 1.924259 1.638272 1.649883 1.786475 1.681772 1.311865 1.222501 1.211935 1.068451 1.137204 1.098023 1.282577 1.327504 1.213099 1.146489 1.313119 1.238213 1.123624 2.244867 1.557429 2.271361 1.309130 2.468246 2.500446 1.439491 1.756240 2.645119 1.728618 0.966477 1.326934 1.837746 1.183087 1.132577 1.264204 1.186612 1.465354 1.423004 1.061180 1.254794 1.432724 1.349368 1.126957 1.321262 1.939201 1.836482 1.331502 1.859915 1.246800 1.268886 1.459938 1.649066 1.391247 1.579776 1.233348 1.259421 1.475894 1.546791 1.767583 1.888203 1.817323 1.586918 1.570084 1.658902 1.524856 1.763712 2.066933 1.957366 1.892886 1.844588 2.295699 1.634247 2.448871 1.987343 2.150478 2.314735 2.269517 2.031099 2.132751 2.492289 2.696614 2.653662 2.064257 1.985215 2.199970 2.185626 2.546000 2.402948 2.446763 2.272434 2.441623 2.289801 2.728616 2.902599 2.683039 2.888705 2.923530 3.044744 2.862042 2.947686 3.014529 2.507303 2.940958 2.807006 2.587947 2.611432 2.660671 2.902767 2.609128 2.664093 2.679751 2.687601 2.741429 3.167809 3.416851 2.962010 3.050460 4.705425 5.330716 57.408692 57.413634 57.412229 57.403977 57.405658 57.396364 57.399986 57.374523 57.384250 57.383125 80.066953 105.851220 105.839168 5.903102327660D+02 PT2197.600S 2017-06-13T08:03:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 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1.11409 1.13275 1.03876 0.31265 0.32456 0.36947 1.13275 0.85883 0.98974 0.93480 0.89362 1.35633 1.03875 0.18526 0.44289 0.37230 1.15968 0.83046 0.89383 0.66025 0.94350 1.00038 0.95963 0.05899 0.16732 0.31571 1.17426 0.81415 0.72223 0.69567 0.83977 0.95021 0.88730 0.05443 0.25297 0.15330 1.17433 0.81423 0.72788 0.61427 0.84833 0.92769 0.87006 0.04673 0.20084 0.13130 1.17445 0.81386 0.76124 0.39613 0.90162 0.90490 0.75559 -0.13148 -0.16183 0.14220 1.17431 0.81429 0.72496 0.60877 0.85109 0.91983 0.88025 0.05725 0.19013 0.12413 1.17438 0.81382 0.76009 0.43942 0.92842 0.77925 0.86227 -0.08926 -0.03559 0.20005 1.17439 0.81403 0.75362 0.55468 0.90872 0.92055 0.78399 0.11467 0.11391 0.23781 1.17426 0.81436 0.72477 0.68626 0.89516 0.91740 0.88764 0.18869 0.23182 0.17654 1.17439 0.81400 0.75609 0.56660 0.89192 0.95762 0.76260 0.11028 0.10457 0.21640 1.17444 0.81410 0.75919 0.53403 0.90048 0.94322 0.75231 0.02706 0.12394 0.20396 1.17440 0.81415 0.75440 0.54400 0.92435 0.90743 0.77865 0.14061 -0.04031 0.22455 0.50895 0.24965 0.51348 0.28264 0.51168 0.25480 0.51404 0.29075 0.51344 0.27759 0.51417 0.29686 0.51481 0.24011 0.51046 0.27234 0.51103 0.28096 0.51116 0.27124 0.50721 0.21254 0.51472 0.24893 0.51408 0.24401 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 -0.206127 -0.205280 0.010253 -0.544273 -0.355666 0.443312 -0.345011 0.167151 -0.376374 -0.696912 -0.354465 -0.232733 -0.222219 0.241396 0.203884 0.233520 0.195212 0.208968 0.188972 0.245083 0.217207 0.208009 0.217594 0.280249 0.236345 0.241906 0.00000 -2.46720832e-01 1.87356220e+00 4.42704206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6271 4.7621 0.1125 4.8046 -70.7919 -83.7102 -78.1299 -4.1920 -3.9867 -1.3169 6.7521 -6.1662 -0.5859 -4.1920 -3.9867 -1.3169 -52.5285 45.7015 -5.0549 -8.4752 11.1321 9.5238 -6.4792 -9.1091 0.0461 -0.6605 -2620.8590 -1114.3373 -224.1104 -91.5569 -82.7556 -109.2614 -19.6120 -17.9935 -11.9452 -630.3266 -505.7745 -209.8413 -0.9805 -17.4224 -8.1100 0 -593.2178812 6.235E-9 6.344E-6 5.0200454,-4.5844128,-0.4356326,-3.1166442,-2.9639793,-0.9790757 C01 [X(C10H13N1O2)] -0.2467208 1.8735622 0.0442704 @ -0.000000355 -0.000005987 0.000010477 0.000008783 -0.000002780 0.000013439 -0.000001403 0.000016559 0.000010959 -0.000003325 -0.000005652 0.000001517 -0.000002642 0.000003301 0.000000565 0.000004184 0.000004090 0.000004377 0.000002937 0.000000965 0.000000467 0.000005931 -0.000025291 -0.000000563 -0.000000067 -0.000005560 -0.000008921 -0.000002972 0.000010244 -0.000001185 -0.000000191 -0.000000390 0.000003792 -0.000003388 -0.000003942 -0.000008953 -0.000001821 -0.000005332 -0.000003139 0.000003296 -0.000005862 0.000003418 0.000000165 -0.000006799 -0.000005399 0.000000276 0.000006663 0.000002519 -0.000001654 0.000005427 -0.000004957 0.000002037 0.000001422 0.000004579 -0.000001764 0.000000868 -0.000001869 -0.000003832 -0.000004265 -0.000010853 0.000000822 0.000012831 0.000005025 -0.000001211 0.000011774 -0.000003520 -0.000000240 0.000008807 0.000001527 0.000002154 -0.000003699 0.000005154 -0.000004219 -0.000004121 -0.000013092 -0.000001499 -0.000003272 -0.000005367 166.11249999999995 AuxInfo=1/0/N:10,7,5,12,13,4,9,11,6,8,3,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s6;s7;s8;s9;s11s12;s4;s4;s5;s5;s7;s7;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000081555 EM64L-G09RevD.01 13-Jun-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:10,7,5,12,13,4,9,11,6,8,3,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s6;s7;s8;s9;s11s12;s4;s4;s5;s5;s7;s7;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7440.inp" -scrdir="/scratch/" chk=000081555-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 000081555 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| 0.000110 0.000031 0.011535 0.004349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.0155962904 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:10,7,5,12,13,4,9,11,6,8,3,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s6;s7;s8;s9;s11s12;s4;s4;s5;s5;s7;s7;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274319 0.000000 1.293082 1.293103 0.000000 4.345539 2.832990 3.109408 0.000000 5.090358 3.176371 3.800746 1.556372 0.000000 3.662457 2.911745 2.547493 1.519948 2.558167 0.000000 6.170601 4.030201 4.926624 2.571026 1.544823 3.927832 0.000000 2.381785 2.397858 1.486428 2.626499 3.496183 1.426155 4.871355 0.000000 4.771771 4.308923 3.804611 2.524640 3.364767 1.422095 4.716998 2.411824 0.000000 7.208421 5.011288 5.987021 3.952743 2.568422 5.126181 1.543696 5.980293 5.808409 0.000000 2.740437 3.603340 2.454216 3.922590 4.734374 2.494398 6.187813 1.417175 2.808985 7.214007 0.000000 4.974949 5.082880 4.284533 3.845459 4.621887 2.482833 6.052219 2.800828 1.409349 7.053990 2.434035 0.000000 4.135022 4.802989 3.760001 4.401201 5.195863 2.883490 6.690636 2.440965 2.447310 7.683724 1.405010 1.415734 0.000000 3.940039 2.314589 2.801371 1.102848 2.169604 2.180424 2.766528 2.824167 3.403148 4.215717 4.213131 4.618975 4.948625 0.000000 5.258622 3.882126 4.085658 1.107619 2.177270 2.143722 2.795701 3.440456 2.621679 4.222969 4.598624 4.011038 4.829222 1.785859 0.000000 4.556127 2.579966 3.319164 2.181496 1.105838 2.791901 2.179430 3.291659 3.783369 2.816740 4.491758 4.850151 5.150197 2.517776 3.086497 0.000000 5.753565 4.053968 4.474412 2.190817 1.109223 2.789301 2.184185 3.860031 3.131091 2.792368 4.887038 4.310578 5.071237 3.087078 2.519551 1.783624 0.000000 5.860397 3.659880 4.710326 2.800558 2.174660 4.214742 1.108389 4.956870 5.230727 2.181696 6.348582 6.555149 7.039141 2.538544 3.142339 2.511695 3.093786 0.000000 6.819745 4.802423 5.573178 2.783683 2.181991 4.201712 1.109824 5.342558 4.774239 2.182451 6.629994 6.165259 6.980460 3.067911 2.549580 3.094641 2.550279 1.777186 0.000000 5.746600 5.009932 4.700172 2.679023 3.373228 2.164246 4.516255 3.406227 1.096172 5.573544 3.905005 2.170536 3.437644 3.672437 2.366077 4.054308 2.950227 5.167864 4.348936 0.000000 6.897565 4.709284 5.748430 4.284158 2.831727 5.295204 2.196992 5.915671 6.102941 1.106044 7.108460 7.248472 7.700191 4.455584 4.796635 2.629479 3.144573 2.545224 3.108098 6.046435 0.000000 7.733615 5.648043 6.478221 4.274177 2.837532 5.285199 2.199064 6.244191 5.714642 1.106442 7.361978 6.895831 7.645977 4.780162 4.430641 3.192958 2.607772 3.108671 2.548890 5.359989 1.786285 0.000000 8.044280 5.797474 6.852152 4.767646 3.532387 6.061605 2.202098 6.934784 6.758784 1.105451 8.215501 8.050353 8.709919 4.894578 4.912357 3.826781 3.812885 2.528880 2.529085 6.453826 1.786669 1.787348 0.000000 2.372013 3.846723 2.606860 4.790033 5.549239 3.465963 6.963166 2.165485 3.901437 7.945638 1.093134 3.438163 2.185914 4.910614 5.545157 5.150288 5.788924 7.015068 7.492645 4.997377 7.724849 8.162927 8.937166 0.000000 6.042559 6.158934 5.379820 4.697519 5.395472 3.465823 6.768339 3.896127 2.172989 7.703844 3.428978 1.095364 2.181754 5.545720 4.682575 5.716671 4.918686 7.369202 6.769870 2.494696 7.970981 7.417165 8.685358 4.351757 0.000000 4.779686 5.740243 4.624702 5.495404 6.253255 3.977909 7.761639 3.434892 3.442580 8.706778 2.170830 2.186703 1.094424 6.027813 5.898183 6.162029 6.071827 8.121512 8.054220 4.345527 8.688060 8.624362 9.749077 2.526058 2.523130 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:10,7,5,12,13,4,9,11,6,8,3,1,2/E:(12,13)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s6;s7;s8;s9;s11s12;s4;s4;s5;s5;s7;s7;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1243939 0.5030990 0.3698261 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= 5077 LenP2D= 17339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.93D-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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.814427648662 -592.896199086644 -0.081771437982 -593.079434144759 -0.183235058116 -591.414337665608 1.665096479152 -593.055829510489 -1.641491844881 -593.069863605461 -0.014034094972 -593.178928745867 -0.109065140407 -593.177454740616 0.001474005251 -593.216586208182 -0.039131467565 -593.217626599193 -0.001040391011 -593.217838710752 -0.000212111559 -593.217844128015 -0.000005417263 -593.217839866290 0.000004261725 -593.217839253127 0.000000613163 -593.217839941316 -0.000000688189 -593.217839489343 0.000000451973 -593.217840183284 -0.000000693941 -593.217840232479 -0.000000049195 -593.217840232522 -0.000000000043 -593.217840232540 -0.000000000018 -593.217840232545 -0.000000000005 -593.217840233 21 5.903103440851e+02 -2.912697657492e+03 9.641538768841e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 939523676 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= 3.67D+02 1.23D+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= 6.98D+02 8.66D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 1.03D+00 9.91D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 5.64D-04 2.31D-03. 44 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 7.43D-08 2.31D-05. 4 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 6.65D-12 3.08D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 1.16D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.348 5.493 139.708 12.126 -1.173 74.544 320.414 -1.780 296.416 33.696 -4.489 121.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1063.500S 2017-06-13T08:08:31.000+02:00 -18.79921 -18.79814 -14.20936 -9.97637 -9.95115 -9.93638 -9.93586 -9.93228 -9.93018 -9.90790 -9.89414 -9.89150 -9.88070 -1.10755 -0.95105 -0.81768 -0.74051 -0.73679 -0.70314 -0.65989 -0.63355 -0.58515 -0.56101 -0.53589 -0.51837 -0.49029 -0.46905 -0.45436 -0.44923 -0.43186 -0.41374 -0.40738 -0.39534 -0.38339 -0.36429 -0.35221 -0.34794 -0.33731 -0.32625 -0.30794 -0.29779 -0.28761 -0.28130 -0.26575 -0.26025 -0.25344 -0.24342 -0.23246 -0.13502 -0.06272 -0.05113 0.05450 0.06941 0.08343 0.09078 0.10310 0.11446 0.11587 0.12496 0.12757 0.13510 0.15175 0.16011 0.16226 0.16740 0.17705 0.18216 0.18832 0.19265 0.20759 0.20825 0.22084 0.23708 0.24263 0.25412 0.26005 0.26167 0.26540 0.27581 0.28842 0.30574 0.31257 0.32043 0.32656 0.33871 0.34339 0.35212 0.35845 0.36880 0.37069 0.37918 0.38245 0.40154 0.40778 0.42472 0.44641 0.45796 0.46977 0.48463 0.48952 0.50097 0.53304 0.53874 0.56087 0.59276 0.60059 0.61610 0.62138 0.63431 0.65703 0.68335 0.71148 0.72010 0.75641 0.77557 0.80857 0.85525 0.88092 0.89933 0.90622 0.93539 0.94139 0.95077 0.98777 1.01088 1.02655 1.05374 1.06760 1.09588 1.10826 1.10873 1.14253 1.15043 1.18735 1.20494 1.22138 1.27843 1.33385 1.36740 1.42916 1.46023 1.59120 1.73065 22.29234 22.50682 22.53746 22.55318 22.61605 22.64098 22.65378 22.66840 22.67675 22.75256 31.34144 41.45617 41.54737 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 -0.206121 -0.205277 0.010223 -0.544160 -0.355709 0.443152 -0.344962 0.167174 -0.376334 -0.696930 -0.354329 -0.232710 -0.222239 0.241371 0.203851 0.233525 0.195210 0.208959 0.188964 0.245066 0.217205 0.208012 0.217596 0.280213 0.236341 0.241910 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 -0.206121 -0.205277 0.010223 -0.098938 0.073026 0.443152 0.052961 0.167174 -0.131268 -0.054118 -0.074116 0.003631 0.019671 0.00000 -1.10330906e-01 -1.88694858e+00 -3.37225577e-03 1.59348104e+02 5.49339176e+00 1.39708187e+02 1.21264602e+01 -1.17285912e+00 7.45441630e+01 -11.5786 -4.8555 -0.0007 -0.0006 0.0004 5.1857 35.4160 48.9353 66.4742 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 35.1235 48.9297 66.4712 78.9457 129.6647 148.6037 217.0419 227.2324 246.1909 268.8613 350.6482 379.4448 394.0586 425.4258 523.4410 529.8550 588.4484 648.6527 672.7167 732.7221 737.5192 765.7367 783.3854 791.6442 829.2345 879.6073 903.7053 921.1243 971.0320 998.3954 1005.5934 1033.1187 1060.4882 1067.2472 1086.2503 1103.3443 1147.7854 1176.3571 1203.7074 1209.6094 1214.8605 1254.5198 1265.2494 1289.5521 1295.8280 1315.4892 1345.0458 1361.8371 1387.7595 1388.6468 1433.9660 1465.3193 1470.0351 1471.7630 1475.9151 1480.5141 1487.9120 1578.1026 1609.4785 2964.9041 2973.6185 2976.9055 2990.7936 3013.8694 3048.1995 3069.2327 3073.4398 3076.8281 3130.5629 3148.2657 3164.9654 3184.3735 5.4551 4.6734 1.9077 3.2835 3.4381 2.9995 3.1288 1.1716 4.4649 6.0671 3.7849 2.9724 4.8325 3.5426 3.5144 5.1480 5.0378 6.8793 5.2571 1.2150 2.5167 5.9462 1.5026 1.2235 4.9282 1.4756 1.6997 1.2551 1.3852 1.3666 4.1391 2.6029 2.3534 2.6466 1.9045 2.1551 1.5865 1.0858 2.5438 1.6481 5.0196 1.3174 1.3273 1.0852 1.3384 1.3345 1.5666 5.8035 1.2854 4.8210 2.3513 1.1044 1.5800 1.4339 1.0458 1.0822 1.0897 6.3824 6.7288 1.0591 1.0377 1.0622 1.0651 1.0962 1.0968 1.0999 1.0993 1.1011 1.0874 1.0910 1.0954 1.0975 0.0040 0.0066 0.0050 0.0121 0.0341 0.0390 0.0868 0.0356 0.1594 0.2584 0.2742 0.2522 0.4421 0.3778 0.5673 0.8515 1.0278 1.7054 1.4017 0.3843 0.8065 2.0542 0.5433 0.4518 1.9966 0.6727 0.8179 0.6274 0.7695 0.8026 2.4660 1.6368 1.5594 1.7761 1.3240 1.5458 1.2314 0.8853 2.1715 1.4208 4.3649 1.2216 1.2519 1.0632 1.3242 1.3607 1.6699 6.3415 1.4585 5.4774 2.8487 1.3971 2.0117 1.8300 1.3422 1.3976 1.4214 9.3649 10.2697 5.4854 5.4064 5.5459 5.6132 5.8667 6.0041 6.1049 6.1183 6.1419 6.2789 6.3712 6.4648 6.5569 0.4142 1.0001 0.3331 0.2917 0.6500 1.1807 0.1860 0.0227 1.1494 0.9593 0.6427 0.0968 1.1985 0.2504 9.2607 0.8921 2.6253 8.1216 17.1926 8.2725 21.1464 8.3147 44.4618 12.0215 5.4314 2.1258 3.1293 0.2861 3.5172 0.4716 3.0389 2.5207 10.5008 6.4430 4.4471 23.6590 6.0282 6.3378 54.2676 35.4827 140.7262 5.4169 2.6067 3.9330 7.1897 1.5851 6.5652 132.9338 13.2985 5.5782 8.8407 0.9664 24.8129 14.3533 11.9923 6.5079 20.0953 15.6461 16.4299 26.3138 28.6538 39.6222 34.8248 10.7949 7.0222 25.6069 47.5206 71.5656 4.5099 12.8541 13.5567 7.7000 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 -0.11 -0.01 0.28 -0.11 0.08 -0.26 -0.09 0.04 0.01 0.00 0.14 -0.03 0.04 0.00 0.00 0.02 0.07 -0.04 0.04 -0.05 0.03 -0.04 0.03 0.00 0.09 0.05 -0.07 0.08 -0.26 0.09 -0.03 -0.02 0.02 0.10 0.00 -0.06 0.04 -0.04 -0.01 -0.01 0.20 -0.14 -0.01 0.23 0.07 0.10 -0.04 -0.06 0.00 -0.03 0.07 0.10 0.00 -0.08 -0.06 0.02 0.13 0.13 0.07 -0.10 0.17 -0.34 -0.02 0.02 -0.33 0.21 0.08 -0.30 0.11 -0.08 -0.04 0.07 0.15 -0.02 -0.08 0.04 -0.08 0.01 0.13 0.00 0.19 0.09 -0.11 -0.26 0.08 -0.05 -0.03 -0.03 -0.08 -0.02 0.01 -0.10 0.01 -0.02 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