Gaussian 09 GINC-KIMIK2024 CBGUSER 000146573 EM64L-G09RevD.01 20-Jul-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 254.17609999999985 0 1 AuxInfo=1/0/N:18,13,16,20,15,11,17,14,19,9,7,6,10,8,12,5,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s8;s9;s10;s11s12;s13s16;s1s14;s15s19;s11;s13;s14;s15;s16;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7577.inp" -scrdir="/scratch/" chk=000146573.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 000146573 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 19 29 4 4 12 6 7 10 8 11 9 13 9 14 15 12 16 17 21 17 18 22 19 23 20 24 18 25 26 27 20 28 1.3639 0.9726 1.2533 1.2535 1.423 1.388 1.3879 1.3932 1.4563 1.3824 1.4563 1.3824 1.4248 1.3818 1.3818 1.4085 1.4086 1.4065 1.0849 1.4117 1.4065 1.0849 1.3978 1.0848 1.3979 1.0843 1.4118 1.0803 1.0883 1.0877 1.4085 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 19 2 2 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 12 6 6 17 4 4 10 7 7 18 8 8 19 9 9 20 10 10 18 11 11 12 13 13 16 1 1 14 15 15 19 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 3 12 12 7 10 10 8 11 11 9 13 13 9 14 14 8 15 15 12 16 16 17 21 21 10 17 17 18 22 22 19 23 23 20 24 24 18 25 25 12 26 26 16 27 27 14 20 20 19 28 28 108.9253 122.2709 118.8705 118.8586 110.3396 124.8281 124.8323 107.7828 119.139 133.0782 107.7851 119.1408 133.0741 107.0463 131.7978 121.1558 107.0461 131.8008 121.1531 115.833 115.8308 128.3362 118.3857 121.4821 120.1322 121.1313 118.6137 120.255 118.3879 121.5226 120.0895 117.7004 121.4631 120.8365 117.6993 121.7871 120.5136 120.2504 125.7712 113.9785 121.5592 116.9596 121.4811 121.5579 119.1678 119.2743 119.5257 119.3273 121.1469 121.1445 118.7759 120.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 16 16 5 5 12 12 6 6 21 21 4 4 10 10 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 14 14 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 14 20 10 17 10 17 8 11 8 11 9 13 9 13 12 16 12 16 9 14 9 14 17 21 17 21 8 15 8 15 18 22 18 22 7 15 7 15 19 23 19 23 20 24 20 24 4 17 4 17 18 25 18 25 12 26 12 26 11 26 11 26 16 27 16 27 1 20 1 20 19 28 19 28 13 27 13 27 15 28 15 28 179.9829 0.0395 179.9364 -0.003 -0.0811 179.9795 0.0018 179.9953 -179.9976 -0.0041 -0.0013 -179.9988 179.9981 0.0006 0.0037 179.9986 -179.9956 -0.0007 -0.0016 -179.9979 -179.9939 0.0098 0.0043 179.9946 179.9958 -0.0139 0.0003 179.9975 179.9973 -0.0055 -0.0003 -179.9973 -179.997 0.006 0.0008 -179.9968 179.9976 0.0 -179.9994 0.0053 0.0048 -179.9906 -179.9969 -0.0061 0.0 179.9909 -179.9422 -0.0038 0.0636 -179.998 0.0005 -179.9971 179.9947 -0.0029 -0.0047 179.986 -179.9951 -0.0044 179.9445 -0.0458 0.0045 -179.9858 0.0001 -179.9926 179.9972 0.0045 -179.9519 -0.0096 0.0435 179.9858 -0.0049 179.9913 -179.9959 0.0004 -0.0002 179.9924 179.9976 -0.0097 179.9523 -0.0438 0.01 -179.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8471 LenP2D= 28561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01387 0.01719 0.01721 0.01802 0.01879 0.01947 0.01952 0.01960 0.01973 0.01974 0.01976 0.01994 0.02033 0.02039 0.02072 0.02088 0.02101 0.02120 0.02164 0.02170 0.02179 0.02226 0.02233 0.02241 0.02261 0.09614 0.10719 0.15346 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16940 0.21924 0.22099 0.22468 0.22904 0.23815 0.23987 0.24455 0.24744 0.24942 0.24974 0.25000 0.25061 0.25955 0.32670 0.34922 0.34960 0.35064 0.35069 0.35399 0.35412 0.35458 0.35575 0.35729 0.37081 0.38427 0.38807 0.39736 0.41158 0.41548 0.42801 0.42986 0.43186 0.43569 0.45209 0.45423 0.45792 0.45998 0.47508 0.47783 0.48151 0.49355 0.51685 0.52872 0.61130 0.76516 0.81721 RFO step: Lambda=-1.31330498D-07. 1 2 0.00010944 0.00000001 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A46 A47 A48 A49 A50 A51 A52 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65327 1.86944 2.44666 2.44595 2.80048 2.71299 2.71155 2.69003 2.79758 2.64458 2.80001 2.63871 2.72613 2.65015 2.65411 2.73717 2.72550 2.69151 2.06785 2.66462 2.71221 2.06950 2.68163 2.06645 2.67838 2.06900 2.65360 2.05898 2.06618 2.07065 2.67976 2.07384 1.94090 2.14253 2.06753 2.07312 1.92827 2.18476 2.17016 1.86469 2.07299 2.34551 1.86165 2.06970 2.35183 1.88315 2.28308 2.11695 1.88702 2.30590 2.09027 1.98689 2.02265 2.27364 2.06505 2.13306 2.08508 2.13668 2.02286 2.12365 2.06341 2.13046 2.08932 2.06101 2.14572 2.07646 2.08313 2.11466 2.08539 2.09031 2.09015 2.10273 2.13303 2.09989 2.05027 2.15014 2.06799 2.06506 2.02584 2.14080 2.11654 2.09847 2.09191 2.09281 -3.14152 0.00005 3.14118 -0.00042 -0.00049 3.14109 0.00000 -3.14158 -3.14158 0.00003 0.00000 3.14159 3.14158 -0.00002 -0.00004 3.14159 3.14157 0.00001 0.00000 3.14159 3.14158 -0.00002 0.00001 -3.14159 -3.14157 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00002 -0.00003 3.14157 0.00001 -3.14156 -3.14154 0.00008 -0.00003 3.14157 3.14158 -0.00002 -3.14157 0.00002 0.00001 -3.14158 0.00001 -3.14159 -3.14158 0.00000 3.14158 0.00001 -0.00002 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14155 -0.00003 -3.14157 0.00002 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-0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 2.65345 1.86950 2.44654 2.44600 2.80053 2.71293 2.71169 2.69009 2.79762 2.64471 2.80009 2.63872 2.72630 2.65019 2.65415 2.73714 2.72564 2.69146 2.06788 2.66470 2.71242 2.06954 2.68168 2.06649 2.67849 2.06902 2.65353 2.05904 2.06620 2.07067 2.67973 2.07389 1.94105 2.14295 2.06736 2.07288 1.92832 2.18466 2.17020 1.86474 2.07303 2.34541 1.86157 2.06968 2.35193 1.88308 2.28321 2.11690 1.88706 2.30585 2.09027 1.98701 2.02262 2.27356 2.06503 2.13302 2.08514 2.13684 2.02277 2.12358 2.06337 2.13058 2.08924 2.06104 2.14579 2.07636 2.08315 2.11467 2.08536 2.09030 2.09014 2.10274 2.13305 2.09985 2.05028 2.15020 2.06789 2.06510 2.02581 2.14080 2.11658 2.09844 2.09188 2.09286 -3.14157 0.00004 3.14121 -0.00039 -0.00043 3.14116 0.00001 -3.14158 -3.14158 0.00002 -0.00001 3.14158 3.14158 -0.00001 -0.00003 -3.14159 3.14156 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00002 -0.00003 3.14157 0.00000 -3.14157 -3.14155 0.00007 -0.00001 3.14157 3.14158 -0.00003 -3.14159 0.00002 0.00000 -3.14158 0.00001 -3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14156 -0.00003 3.14158 -0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.000461 0.000109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105057e-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 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 19 29 4 4 12 6 7 10 8 11 9 13 9 14 15 12 16 17 21 17 18 22 19 23 20 24 18 25 26 27 20 28 1.4041 0.9893 1.2947 1.2943 1.4819 1.4357 1.4349 1.4235 1.4804 1.3994 1.4817 1.3963 1.4426 1.4024 1.4045 1.4484 1.4423 1.4243 1.0943 1.4101 1.4352 1.0951 1.4191 1.0935 1.4173 1.0949 1.4042 1.0896 1.0934 1.0957 1.4181 1.0974 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A46 A47 A48 A49 A50 A51 A52 19 2 2 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 12 6 6 17 4 4 10 7 7 18 8 8 19 9 9 20 10 10 18 11 11 12 13 13 16 1 1 14 15 15 19 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 3 12 12 7 10 10 8 11 11 9 13 13 9 14 14 8 15 15 12 16 16 17 21 21 10 17 17 18 22 22 19 23 23 20 24 24 18 25 25 12 26 26 16 27 27 14 20 20 19 28 28 111.2054 122.7582 118.4608 118.781 110.4817 125.1774 124.3408 106.8388 118.7735 134.3878 106.6648 118.5852 134.75 107.8965 130.8111 121.2924 108.1182 132.1181 119.7637 113.8405 115.8895 130.27 118.3186 122.2151 119.4663 122.4225 115.9012 121.6763 118.2245 122.0663 119.7092 118.087 122.9406 118.9725 119.3545 121.1612 119.4843 119.7661 119.7566 120.4774 122.2137 120.3147 117.4716 123.1939 118.4871 118.319 116.0721 122.6591 121.2688 120.2335 119.8575 119.909 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 29 29 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 16 16 5 5 12 12 6 6 21 21 4 4 10 10 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 14 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 14 20 10 17 10 17 8 11 8 11 9 13 9 13 12 16 12 16 9 14 9 14 17 21 17 21 8 15 8 15 18 22 18 22 7 15 7 15 19 23 19 23 20 24 20 24 4 17 4 17 18 25 18 25 12 26 12 26 11 26 11 26 16 27 16 27 1 20 1 20 19 28 19 28 13 27 13 27 15 28 15 -179.9957 0.0027 179.9766 -0.024 -0.0282 179.9713 0.0 -179.9993 -179.9993 0.0015 -0.0001 179.9998 179.9992 -0.001 -0.0024 -180.0003 179.9985 0.0005 0.0001 180.0 179.9992 -0.0009 0.0006 -180.0 -179.9984 0.001 0.0001 180.0 -179.9997 0.0002 0.0004 -179.9997 180.0002 0.0 -0.0002 -180.0 -180.0 0.0001 179.9998 -0.0002 -0.0004 -180.0004 180.0002 0.0003 0.0 180.0001 -179.9992 0.0014 -0.0016 179.999 0.0005 -179.9982 -179.9971 0.0043 -0.0015 179.9985 179.999 -0.001 -179.999 0.001 0.0005 -179.9995 0.0006 -179.9999 -179.9993 0.0002 -180.001 0.0005 -0.001 180.0005 0.0002 180.0003 180.0001 0.0002 -0.001 179.9995 179.9976 -0.0019 180.0012 0.001 -0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,13,16,20,15,11,17,14,19,9,7,6,10,8,12,5,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s8;s9;s10;s11s12;s13s16;s1s14;s15s19;s11;s13;s14;s15;s16;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.749041 0.000000 9.932087 2.195303 0.000000 9.176796 1.253274 1.253457 0.000000 5.914412 4.679434 4.143426 3.698663 0.000000 4.965696 4.923484 4.981361 4.224535 1.388014 0.000000 5.559926 5.987638 5.144240 4.921673 1.387932 2.278631 0.000000 3.628400 6.379793 6.322407 5.650783 2.298311 1.456340 2.316791 0.000000 4.132337 6.925466 6.403446 5.993189 2.298282 2.316791 1.456344 1.424797 0.000000 7.276726 3.591884 2.758271 2.465992 1.393164 2.465007 2.464981 3.648494 3.648485 0.000000 5.657640 4.114362 4.762986 3.741111 2.388804 1.382433 3.572707 2.604263 3.683545 2.857536 0.000000 7.760545 2.306037 2.306049 1.423002 2.373766 2.802561 3.692097 4.228600 4.636109 1.408468 2.459552 0.000000 6.714311 6.418693 5.112186 5.227318 2.388735 3.572714 1.382410 3.683511 2.604206 2.857563 4.763023 4.257475 0.000000 2.386020 7.378126 7.570493 6.791427 3.657566 2.590883 3.635546 1.381772 2.444683 4.970088 3.321555 5.376818 4.962722 0.000000 3.678052 8.305607 7.705789 7.356071 3.657560 3.635550 2.590936 2.444668 1.381794 4.970113 4.962764 6.012320 3.321539 2.854520 0.000000 8.196790 4.270665 2.674576 3.020012 2.373862 3.692264 2.802624 4.636239 4.228682 1.408614 4.257597 2.535590 2.459612 6.012426 5.376924 0.000000 7.053340 2.707909 3.574061 2.437616 2.727047 2.395394 4.105394 3.817273 4.639234 2.445481 1.406453 1.411714 5.021455 4.697116 5.999093 3.789912 0.000000 7.946125 5.674001 4.038124 4.426627 2.727080 4.105509 2.395420 4.639293 3.817282 2.445610 5.021552 3.789906 1.406473 5.999133 4.697140 1.411781 4.878700 0.000000 1.363883 8.686746 8.698243 8.017873 4.617953 3.796177 4.197727 2.378829 2.768745 5.998576 4.688144 6.594899 5.356091 1.397808 2.444340 6.860455 6.037777 6.582353 0.000000 2.392913 9.090550 8.756716 8.260070 4.617990 4.197719 3.796279 2.768724 2.378907 5.998629 5.356119 6.860372 4.688202 2.444294 1.397895 6.595067 6.582325 6.037878 1.408537 0.000000 5.342765 4.753038 5.708448 4.601922 3.385115 2.157446 4.436009 2.946929 4.251876 3.942289 1.084888 3.438091 5.707960 3.201326 5.391588 5.342196 2.164956 6.070757 4.596021 5.514582 0.000000 6.830192 7.495888 6.112007 6.294985 3.385287 4.436401 2.157842 4.252406 2.947507 3.942302 5.708285 5.342084 1.084884 5.392182 3.202026 3.437861 6.070825 2.164516 5.515276 4.596813 6.593646 0.000000 2.638378 7.298443 7.803056 6.887693 4.205988 2.923034 4.471262 2.156560 3.436431 5.387994 3.190030 5.522287 5.840004 1.084777 3.939285 6.575391 4.593201 6.753417 2.164508 3.429527 2.720272 6.366481 0.000000 4.551692 8.885612 8.038328 7.847274 4.210619 4.474432 2.928298 3.438096 2.159561 5.393244 5.843001 6.580039 3.196148 3.938817 1.084345 5.528261 6.757199 4.599348 3.427006 2.160830 6.367996 2.726983 5.023563 0.000000 9.265681 4.092279 2.101228 2.875206 3.397936 4.653546 3.876547 5.685179 5.308198 2.220396 5.032087 2.922651 3.386506 7.053994 6.438671 1.080265 4.311519 2.097541 7.934215 7.671748 6.108610 4.258518 7.567182 6.536668 0.000000 7.704804 2.418711 3.928556 2.680823 3.814903 3.364267 5.190758 4.717911 5.659437 3.440120 2.133167 2.186777 6.100264 5.422816 6.998728 4.708532 1.088307 5.885657 6.805414 7.481539 2.444668 7.154888 5.128362 7.798040 5.079439 0.000000 8.863750 6.356593 4.480547 5.105716 3.814809 5.192403 3.379282 5.671512 4.737951 3.424904 6.094134 4.687398 2.156979 7.012905 5.450863 2.162898 5.870059 1.087736 7.502580 6.832458 7.150184 2.480536 7.804603 5.168100 2.382993 6.839114 0.000000 2.633413 10.165976 9.766645 9.313536 5.645202 5.283289 4.713793 3.856368 3.363274 7.010613 6.440239 7.922579 5.438293 3.425447 2.145015 7.512207 7.669685 6.828914 2.168600 1.087702 6.565064 5.160677 4.323475 2.472142 8.578686 8.567513 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AuxInfo=1/0/N:18,13,16,20,15,11,17,14,19,9,7,6,10,8,12,5,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s8;s9;s10;s11s12;s13s16;s1s14;s15s19;s11;s13;s14;s15;s16;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.833006 0.000000 10.134619 2.272697 0.000000 9.305939 1.294715 1.294343 0.000000 6.010359 4.791769 4.291087 3.802755 0.000000 5.012105 5.001167 5.129044 4.317507 1.435654 0.000000 5.674035 6.156754 5.347346 5.080129 1.434889 2.358312 0.000000 3.675964 6.481574 6.494914 5.767881 2.341810 1.480414 2.367698 0.000000 4.223097 7.063042 6.600838 6.135241 2.339604 2.363325 1.481701 1.442607 0.000000 7.399476 3.720571 2.883074 2.568254 1.423504 2.538151 2.527797 3.723692 3.718045 0.000000 5.702493 4.140490 4.864493 3.791522 2.440028 1.399449 3.664477 2.654906 3.749129 2.930051 0.000000 7.841260 2.387719 2.391344 1.481948 2.406480 2.840087 3.773812 4.285949 4.704963 1.448448 2.481539 0.000000 6.862621 6.608263 5.322869 5.394731 2.434338 3.660333 1.396347 3.751037 2.656763 2.906455 4.859025 4.341626 0.000000 2.395084 7.471409 7.749661 6.911637 3.720750 2.621477 3.704168 1.402401 2.479814 5.064930 3.376465 5.446209 5.050125 0.000000 3.760389 8.467488 7.940176 7.527518 3.725191 3.693120 2.638064 2.462795 1.404493 5.067824 5.037710 6.106490 3.407056 2.868324 0.000000 8.351618 4.467317 2.856963 3.178843 2.428873 3.795023 2.864916 4.731492 4.311316 1.442275 4.362784 2.622757 2.497698 6.128399 5.490128 0.000000 7.116848 2.718014 3.630144 2.451532 2.766147 2.424482 4.190922 3.875627 4.707331 2.496248 1.424287 1.410055 5.106550 4.766370 6.084086 3.877347 0.000000 8.100322 5.856178 4.223545 4.574066 2.761659 4.188091 2.430076 4.713636 3.884763 2.462302 5.104992 3.855041 1.435238 6.094964 4.804556 1.404222 4.944349 0.000000 1.404051 8.812723 8.913429 8.170653 4.703441 3.854629 4.277427 2.419577 2.819872 6.114950 4.766737 6.690570 5.459268 1.419055 2.458418 6.994804 6.130420 6.700356 0.000000 2.476118 9.253655 9.002664 8.442036 4.712821 4.273890 3.875083 2.815487 2.435801 6.123353 5.449939 6.973520 4.796220 2.472576 1.417339 6.734732 6.688541 6.166668 1.418068 0.000000 5.390834 4.740524 5.794023 4.632926 3.452558 2.188285 4.546234 3.021254 4.339731 4.023718 1.094259 3.459935 5.822009 3.279549 5.483955 5.457015 2.181587 6.168640 4.694702 5.626175 0.000000 7.017331 7.695648 6.328601 6.470946 3.447606 4.542590 2.184670 4.341990 3.023445 4.000841 5.822506 5.436696 1.095131 5.503257 3.316420 3.473567 6.170352 2.194802 5.642993 4.729859 6.729812 0.000000 2.583834 7.394765 7.990927 7.018356 4.293289 2.971500 4.564437 2.197797 3.488094 5.509575 3.264857 5.613752 5.948537 1.093521 3.961331 6.719023 4.686930 6.870762 2.170904 3.451322 2.816788 6.494383 0.000000 4.647244 9.075909 8.295456 8.040861 4.284538 4.545148 2.969181 3.466048 2.182369 5.496819 5.930678 6.689055 3.281111 3.963077 1.094869 5.644097 6.854631 4.714945 3.446017 2.176036 6.471844 2.842099 5.055885 0.000000 9.406569 4.206440 2.195154 2.936065 3.426570 4.713264 3.954168 5.760766 5.399133 2.197085 5.069040 2.923647 3.478752 7.147029 6.575701 1.089564 4.313836 2.170485 8.061344 7.824147 6.150487 4.360279 7.675633 6.695743 0.000000 7.814987 2.295558 3.878183 2.587373 3.858998 3.421115 5.284216 4.815613 5.753370 3.465255 2.190006 2.146190 6.179171 5.544172 7.111265 4.761016 1.093373 5.927240 6.947266 7.626342 2.514461 7.250546 5.283827 7.916533 5.026607 0.000000 9.031711 6.556530 4.670239 5.261947 3.857397 5.282959 3.415574 5.752853 4.811322 3.447190 6.185439 4.761462 2.181912 7.115980 5.566608 2.152281 5.943304 1.095742 7.627664 6.968415 7.255468 2.500636 7.928650 5.293515 2.476778 6.882565 0.000000 2.732716 10.342538 10.030010 9.510123 5.751534 5.369821 4.801462 3.912828 3.430559 7.146941 6.542912 8.048000 5.558859 3.461744 2.182182 7.663511 7.785820 6.973472 2.183394 1.097428 6.684048 5.308053 4.346734 2.502565 8.751150 8.721986 7.685117 0.000000 0.989267 10.714370 10.897954 10.128738 6.689857 5.812766 6.176740 4.403144 4.696016 8.103246 6.605282 8.652849 7.254496 3.243058 3.948868 8.953346 8.006647 8.568128 1.988676 2.541677 6.350649 7.265240 3.558372 4.663659 10.027598 8.744987 9.436392 2.374491 0.000000 0.7881024 0.2069351 0.1638994 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8432 LenP2D= 28249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.84D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.921153952107 -893.992015907585 -0.070861955478 -888.513600048693 5.478415858892 -894.041573101724 -5.527973053031 -894.091565999857 -0.049992898133 -894.251361065818 -0.159795065962 -894.294804816387 -0.043443750569 -894.302624221270 -0.007819404882 -894.306130582751 -0.003506361481 -894.308845669634 -0.002715086884 -894.309259341371 -0.000413671737 -894.309401996479 -0.000142655107 -894.309441863305 -0.000039866826 -894.309443315026 -0.000001451721 -894.309450398632 -0.000007083607 -894.309450327413 0.000000071220 -894.309450517262 -0.000000189850 -894.309450645645 -0.000000128382 -894.309450785978 -0.000000140333 -894.309450798503 -0.000000012525 -894.309450799034 -0.000000000532 -894.309450799083 -0.000000000049 -894.309450799076 0.000000000008 -894.309450799 23 8.917078339828e+02 -4.904286249012e+03 1.709293848547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75719793e+00 8.18898285e-01 -3.90089323e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010088872 -0.027044990 -0.000026023 0.023300625 -0.050631824 0.000053770 0.028490097 0.044469284 0.000002039 -0.009261091 -0.004396047 -0.000078179 0.012738061 0.001104220 -0.000009369 -0.012808128 -0.028185410 -0.000012753 -0.014411506 0.027713626 0.000001646 -0.001587836 0.004405018 -0.000001060 0.007948632 0.001443551 -0.000003523 0.010361786 0.009975004 -0.000019908 -0.003861226 -0.007450972 -0.000005170 -0.020918947 -0.023493093 0.000053410 -0.012262066 0.009034341 0.000006619 0.001616180 -0.015197222 -0.000021723 -0.004453119 0.004975469 0.000000487 0.001135426 0.042443342 0.000003985 0.008436213 -0.004259901 0.000000503 0.011616789 -0.008665448 0.000009177 0.004530851 0.016886916 0.000074068 -0.004817293 0.005235302 -0.000020304 -0.001585488 -0.006448175 -0.000005888 -0.004537995 0.005946105 -0.000001239 -0.002612158 -0.006426434 0.000001764 -0.001009638 0.006651174 -0.000002361 0.006334831 -0.008505507 -0.000001665 0.008135436 0.001113550 0.000000813 0.003223094 0.003963004 -0.000006081 -0.007733373 0.001302894 0.000001888 -0.015919285 0.004042223 0.000005077 0.050631824 0.012678577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.332631477389 -894.332852976143 -0.000221498754 -894.332851482444 0.000001493700 -894.332848440703 0.000003041741 -894.332854467597 -0.000006026894 -894.332872874116 -0.000018406519 -894.332873127495 -0.000000253379 -894.332872963173 0.000000164322 -894.332873160464 -0.000000197290 -894.332873200512 -0.000000040049 -894.332873204180 -0.000000003668 -894.332873204548 -0.000000000367 -894.332873204537 0.000000000011 -894.332873204567 -0.000000000030 -894.332873205 14 8.901602793602e+02 -4.847166615605e+03 1.681735510448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810966 -18.794273 -18.793207 -14.206861 -9.989575 -9.980531 -9.949667 -9.945009 -9.941964 -9.939513 -9.936910 -9.934142 -9.931592 -9.930741 -9.930664 -9.929676 -9.927789 -9.927127 -9.926417 -9.921981 -1.103156 -0.989106 -0.946270 -0.844921 -0.804483 -0.778345 -0.759182 -0.718645 -0.706681 -0.697321 -0.668255 -0.641206 -0.602530 -0.590535 -0.570112 -0.558517 -0.532505 -0.505491 -0.489802 -0.484793 -0.471480 -0.463461 -0.451092 -0.438997 -0.433881 -0.427886 -0.413056 -0.406232 -0.394737 -0.394611 -0.383447 -0.375890 -0.369305 -0.352789 -0.341681 -0.329726 -0.326602 -0.319888 -0.317598 -0.310176 -0.278886 -0.264434 -0.253797 -0.251312 -0.247931 -0.231542 -0.224775 -0.202321 -0.143568 -0.097092 -0.073388 -0.057112 -0.025014 0.001735 0.016557 0.026103 0.059406 0.071041 0.087839 0.094948 0.109561 0.111922 0.114516 0.124872 0.129637 0.129880 0.139895 0.149931 0.166838 0.174364 0.175694 0.185996 0.192818 0.199757 0.205856 0.220759 0.231575 0.238475 0.240876 0.249945 0.255166 0.262246 0.265774 0.271755 0.271936 0.289134 0.297905 0.298553 0.308492 0.313817 0.317362 0.323828 0.329181 0.334665 0.343612 0.348657 0.353963 0.357928 0.358006 0.364401 0.369502 0.373878 0.384208 0.387839 0.391044 0.402654 0.404785 0.411646 0.415856 0.422774 0.424939 0.445911 0.447006 0.476947 0.477936 0.484091 0.490690 0.505886 0.516936 0.522258 0.539108 0.561062 0.562741 0.568310 0.579312 0.586439 0.593054 0.596344 0.605722 0.629035 0.646385 0.648068 0.671443 0.682001 0.683214 0.691046 0.700338 0.710200 0.726229 0.743684 0.743988 0.780084 0.786688 0.799024 0.831755 0.870978 0.877352 0.907194 0.929095 0.933465 0.944960 0.953562 0.968188 0.969757 0.990960 0.999775 1.024411 1.037279 1.055991 1.094727 1.108631 1.138415 1.145364 1.171385 1.178032 1.203166 1.221961 1.235750 1.246734 1.308416 1.333691 1.392587 1.402824 1.414107 1.455761 1.561972 1.707222 1.768875 22.207680 22.420474 22.479670 22.523847 22.562904 22.577229 22.594320 22.630739 22.642472 22.676987 22.704121 22.712427 22.728183 22.746623 22.794024 22.812810 31.352897 41.458106 41.502278 41.566495 29.116820 29.116655 29.116745 22.046997 15.957190 15.954329 15.953368 15.951757 15.954090 15.954276 15.952411 15.951886 15.954274 15.954981 15.954719 15.952565 15.955679 15.953287 15.949295 15.954514 2.490212 2.582424 2.816834 1.489224 1.585053 1.576512 1.631403 1.755096 1.652236 1.702656 1.760073 1.871465 1.547950 1.729575 1.550754 1.681599 1.608822 1.685346 1.493117 2.061888 1.387893 1.691711 1.469667 2.120651 1.663460 1.399725 1.458813 1.369366 1.550881 0.969012 1.450248 1.417451 1.297031 1.603941 1.820042 1.681882 1.284894 1.071280 1.568255 1.723476 1.341537 2.258644 1.443940 2.375811 1.242681 2.595994 1.350248 1.543524 2.077917 1.950570 1.403215 1.518424 1.729994 1.664913 1.486031 1.709890 2.698795 1.479367 1.232515 1.721894 1.264621 1.877337 1.292277 1.686118 1.781907 1.977398 1.384943 1.538599 2.305912 1.615898 1.712670 1.725388 1.441591 1.549382 1.300503 1.590874 1.686343 1.257470 1.591635 1.943645 2.031114 1.291419 1.843363 1.300845 1.550643 1.720451 1.359913 2.141381 1.364174 1.700130 1.525761 1.821595 1.759807 1.435791 1.685534 1.455027 2.114641 1.463901 2.034885 1.875931 1.997855 2.116327 2.249046 2.180139 1.517893 2.239414 1.479920 1.979126 1.532827 2.165503 2.400002 1.495997 2.095471 2.324825 2.049376 1.681538 1.569743 2.192170 1.609748 2.112265 2.605776 2.433457 1.741178 2.013311 2.620413 2.883718 2.539959 1.751092 2.978690 3.166087 2.505977 2.924553 2.516020 2.652486 2.336591 2.569669 2.434719 2.649950 2.418846 2.278191 2.400273 2.483508 2.327461 2.542752 2.446664 2.559544 2.752454 2.712541 2.852813 2.741546 2.796708 2.836447 2.937343 2.751381 2.668579 2.737967 2.869487 2.794492 2.828303 2.893543 2.802173 2.849646 2.645159 2.762327 2.913349 2.919153 2.938063 2.918912 3.155213 2.775218 3.069465 3.027663 3.398991 3.109853 3.011332 4.867786 5.061364 5.347958 57.414451 57.407224 57.408579 57.410382 57.408093 57.409407 57.404841 57.408973 57.407730 57.400504 57.392538 57.395293 57.405397 57.396045 57.380933 57.384305 80.066508 105.851547 105.845668 105.837894 8.901602793602D+02 PT1990S 2017-07-20T20:51:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.404149 -0.201801 -0.208560 0.025816 -0.445134 0.294271 0.337574 0.291975 0.247794 0.315533 -0.413143 0.239283 -0.437396 -0.588073 -0.422060 -0.365795 -0.415630 -0.232422 0.345082 -0.446278 0.265654 0.256019 0.284490 0.263724 0.307517 0.284868 0.236705 0.224975 0.359163 0.00000 -9.98053 -9.94967 -9.94501 -9.94196 -9.93951 -9.93691 -9.93414 -9.93159 -9.93074 -9.93066 -9.92968 -9.92779 -9.92713 -9.92642 -9.92198 -1.10316 -0.98911 -0.94627 -0.84492 -0.80448 -0.77835 -0.75918 -0.71864 -0.70668 -0.69732 -0.66825 -0.64121 -0.60253 -0.59054 -0.57011 -0.55852 -0.53250 -0.50549 -0.48980 -0.48479 -0.47148 -0.46346 -0.45109 -0.43900 -0.43388 -0.42789 -0.41306 -0.40623 -0.39474 -0.39461 -0.38345 -0.37589 -0.36930 -0.35279 -0.34168 -0.32973 -0.32660 -0.31989 -0.31760 -0.31018 -0.27889 -0.26443 -0.25380 -0.25131 -0.24793 -0.23154 -0.22478 -0.20232 -0.14357 -0.09709 -0.07339 -0.05711 -0.02501 0.00173 0.01656 0.02610 0.05941 0.07104 0.08784 0.09495 0.10956 0.11192 0.11452 0.12487 0.12964 0.12988 0.13989 0.14993 0.16684 0.17436 0.17569 0.18600 0.19282 0.19976 0.20586 0.22076 0.23157 0.23848 0.24088 0.24994 0.25517 0.26225 0.26577 0.27176 0.27194 0.28913 0.29790 0.29855 0.30849 0.31382 0.31736 0.32383 0.32918 0.33467 0.34361 0.34866 0.35396 0.35793 0.35801 0.36440 0.36950 0.37388 0.38421 0.38784 0.39104 0.40265 0.40478 0.41165 0.41586 0.42277 0.42494 0.44591 0.44701 0.47695 0.47794 0.48409 0.49069 0.50589 0.51694 0.52226 0.53911 0.56106 0.56274 0.56831 0.57931 0.58644 0.59305 0.59634 0.60572 0.62904 0.64639 0.64807 0.67144 0.68200 0.68321 0.69105 0.70034 0.71020 0.72623 0.74368 0.74399 0.78008 0.78669 0.79902 0.83175 0.87098 0.87735 0.90719 0.92909 0.93347 0.94496 0.95356 0.96819 0.96976 0.99096 0.99977 1.02441 1.03728 1.05599 1.09473 1.10863 1.13841 1.14536 1.17138 1.17803 1.20317 1.22196 1.23575 1.24673 1.30842 1.33369 1.39259 1.40282 1.41411 1.45576 1.56197 1.70722 1.76888 22.20768 22.42047 22.47967 22.52385 22.56290 22.57723 22.59432 22.63074 22.64247 22.67699 22.70412 22.71243 22.72818 22.74662 22.79402 22.81281 31.35290 41.45811 41.50228 41.56649 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85944 0.94932 0.89756 0.97823 1.16178 1.31410 0.19898 0.40443 0.52948 1.13276 0.85883 0.99031 0.92923 1.27851 0.96047 1.04921 0.40457 0.23229 0.37591 1.13274 0.85885 0.98896 0.93282 1.24211 1.00599 1.04356 0.38703 0.24392 0.37992 1.15967 0.83046 0.89333 0.65397 1.00066 0.94041 0.96413 0.18273 0.04300 0.31401 1.17426 0.81361 0.74369 0.52562 0.92581 0.91629 0.79545 -0.03967 0.38143 0.23889 1.17437 0.81365 0.76053 0.43026 0.91537 0.93734 0.74610 -0.14811 -0.08831 0.20394 1.17433 0.81371 0.75561 0.41690 0.90385 0.93590 0.77289 -0.18700 -0.12092 0.21038 1.17434 0.81373 0.75119 0.45129 0.90857 0.91924 0.78253 -0.09900 -0.21481 0.22820 1.17430 0.81376 0.74874 0.45625 0.91577 0.90318 0.80039 -0.10067 -0.17608 0.22399 1.17432 0.81379 0.75290 0.45968 0.92117 0.91686 0.77737 -0.21801 -0.19077 0.20083 1.17435 0.81401 0.74893 0.58279 0.91318 0.95165 0.75595 0.10583 0.12322 0.23476 1.17438 0.81383 0.76006 0.41780 0.76666 0.95173 0.84699 -0.05112 -0.16840 0.22754 1.17437 0.81401 0.75143 0.57444 0.92126 0.94245 0.74828 0.16363 0.10576 0.23691 1.17430 0.81400 0.74540 0.58639 0.90330 0.95320 0.78323 0.14262 0.22646 0.23682 1.17436 0.81401 0.75029 0.56121 0.91490 0.94641 0.75610 0.03004 0.21541 0.23511 1.17439 0.81399 0.75489 0.56710 0.97385 0.89069 0.74116 0.19487 0.04862 0.22877 1.17439 0.81399 0.75615 0.57372 0.93321 0.94446 0.72839 0.13030 0.14488 0.21738 1.17443 0.81408 0.75669 0.52263 0.90923 0.94556 0.74085 -0.05087 0.14402 0.24502 1.17447 0.81400 0.77591 0.31662 0.83082 0.88663 0.80454 -0.04656 -0.06776 0.19967 1.17433 0.81414 0.74442 0.54141 0.93032 0.89402 0.80573 0.17911 0.04161 0.27554 0.51401 0.22390 0.51544 0.23082 0.51095 0.20913 0.51555 0.23010 0.50822 0.18968 0.50553 0.20879 0.51481 0.25575 0.51264 0.26257 0.48376 0.15713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.425617 -0.212092 -0.215900 0.017648 -0.475387 0.254860 0.324345 0.284730 0.240361 0.391857 -0.404669 0.260533 -0.432539 -0.565710 -0.397847 -0.388313 -0.416875 -0.201641 0.311666 -0.400636 0.262086 0.253740 0.279920 0.254351 0.302106 0.285681 0.229443 0.224789 0.359111 0.00000 -2.85040718e+00 8.65594788e-01 1.71724255e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2450 2.2001 0.0004 7.5717 -119.2334 -101.8771 -118.3562 -0.6425 0.0011 0.0033 -6.0779 11.2785 -5.2006 -0.6425 0.0011 0.0033 -325.5630 28.4846 -0.0060 4.2029 66.9952 0.0179 14.6569 -5.6283 -0.0026 0.0052 -5602.5531 -1588.2626 -124.7645 79.2815 0.1711 4.9497 -0.0029 0.1474 -0.0334 -1399.8348 -1044.4017 -350.7426 0.0348 0.0337 -3.6710 0 -894.3328732 5.885E-9 4.264E-5 -4.5187381,8.3852704,-3.8665324,-0.4776582,0.0008525,0.0024903 C01 [X(C16H9N1O3)] -2.8504072 0.8655948 0.0001717 @ -0.000033824 -0.000040910 0.000000411 -0.000092960 0.000052325 0.000002756 -0.000038585 0.000061428 0.000003754 0.000151047 -0.000148560 -0.000009245 -0.000027100 -0.000040704 -0.000001095 0.000024564 0.000107710 0.000001088 -0.000015362 0.000075497 0.000000110 0.000004938 -0.000102301 -0.000000515 0.000005091 0.000026552 0.000000565 -0.000023025 -0.000099828 -0.000000278 0.000056957 -0.000066570 0.000000529 0.000041847 0.000082298 0.000002230 -0.000089402 -0.000004215 -0.000000066 0.000003018 0.000010229 0.000001091 0.000016153 0.000032873 0.000000066 -0.000008099 0.000053919 0.000000233 -0.000042956 -0.000007010 0.000000173 0.000102448 -0.000026880 -0.000000025 0.000046218 0.000047156 -0.000002951 -0.000025868 -0.000038016 0.000000305 -0.000012204 -0.000008983 -0.000000180 0.000001716 0.000019127 0.000000065 -0.000009523 -0.000013833 -0.000000038 -0.000004076 0.000006133 0.000000008 0.000021167 0.000010229 0.000000315 -0.000000385 -0.000012465 0.000000093 -0.000002406 0.000009021 -0.000000224 -0.000016607 0.000012811 0.000000186 -0.000032781 0.000002968 0.000000638 254.17609999999985 AuxInfo=1/0/N:18,13,16,20,15,11,17,14,19,9,7,6,10,8,12,5,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s8;s9;s10;s11s12;s13s16;s1s14;s15s19;s11;s13;s14;s15;s16;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000146573 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:18,13,16,20,15,11,17,14,19,9,7,6,10,8,12,5,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s8;s9;s10;s11s12;s13s16;s1s14;s15s19;s11;s13;s14;s15;s16;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11297.inp" -scrdir="/scratch/" chk=000146573-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 000146573 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000152 0.000043 0.001085 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.514136e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.9379185759 218 516 218 68 68 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,13,16,20,15,11,17,14,19,9,7,6,10,8,12,5,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s8;s9;s10;s11s12;s13s16;s1s14;s15s19;s11;s13;s14;s15;s16;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.833007 0.000000 10.134620 2.272697 0.000000 9.305939 1.294715 1.294344 0.000000 6.010359 4.791769 4.291087 3.802755 0.000000 5.012106 5.001167 5.129045 4.317507 1.435654 0.000000 5.674035 6.156755 5.347346 5.080129 1.434889 2.358312 0.000000 3.675964 6.481575 6.494915 5.767882 2.341811 1.480415 2.367698 0.000000 4.223097 7.063042 6.600838 6.135241 2.339604 2.363325 1.481702 1.442607 0.000000 7.399476 3.720571 2.883074 2.568254 1.423503 2.538150 2.527797 3.723692 3.718044 0.000000 5.702494 4.140490 4.864493 3.791521 2.440027 1.399449 3.664477 2.654907 3.749129 2.930050 0.000000 7.841260 2.387719 2.391345 1.481948 2.406480 2.840087 3.773812 4.285949 4.704964 1.448448 2.481539 0.000000 6.862620 6.608263 5.322870 5.394731 2.434337 3.660333 1.396347 3.751037 2.656763 2.906455 4.859024 4.341626 0.000000 2.395084 7.471409 7.749662 6.911637 3.720750 2.621477 3.704168 1.402401 2.479814 5.064929 3.376465 5.446209 5.050124 0.000000 3.760390 8.467488 7.940176 7.527519 3.725192 3.693120 2.638064 2.462795 1.404493 5.067824 5.037710 6.106491 3.407056 2.868324 0.000000 8.351619 4.467318 2.856964 3.178843 2.428873 3.795023 2.864916 4.731492 4.311316 1.442276 4.362783 2.622757 2.497698 6.128399 5.490128 0.000000 7.116849 2.718014 3.630144 2.451532 2.766146 2.424482 4.190921 3.875627 4.707330 2.496247 1.424287 1.410055 5.106550 4.766369 6.084086 3.877347 0.000000 8.100322 5.856178 4.223545 4.574066 2.761659 4.188092 2.430077 4.713636 3.884763 2.462303 5.104992 3.855042 1.435238 6.094964 4.804557 1.404222 4.944348 0.000000 1.404051 8.812724 8.913429 8.170654 4.703441 3.854629 4.277427 2.419577 2.819872 6.114950 4.766737 6.690570 5.459267 1.419055 2.458419 6.994805 6.130420 6.700357 0.000000 2.476118 9.253656 9.002665 8.442036 4.712821 4.273890 3.875083 2.815487 2.435801 6.123353 5.449940 6.973521 4.796220 2.472577 1.417339 6.734732 6.688541 6.166669 1.418068 0.000000 5.390835 4.740524 5.794023 4.632926 3.452557 2.188285 4.546233 3.021254 4.339731 4.023717 1.094259 3.459935 5.822008 3.279549 5.483955 5.457015 2.181587 6.168640 4.694702 5.626175 0.000000 7.017331 7.695649 6.328602 6.470946 3.447605 4.542590 2.184670 4.341989 3.023444 4.000841 5.822505 5.436696 1.095131 5.503257 3.316419 3.473567 6.170351 2.194802 5.642993 4.729858 6.729811 0.000000 2.583834 7.394766 7.990928 7.018356 4.293289 2.971500 4.564437 2.197798 3.488094 5.509575 3.264858 5.613753 5.948537 1.093521 3.961331 6.719024 4.686930 6.870763 2.170904 3.451322 2.816788 6.494383 0.000000 4.647244 9.075909 8.295457 8.040861 4.284537 4.545148 2.969181 3.466047 2.182369 5.496818 5.930678 6.689055 3.281111 3.963076 1.094869 5.644096 6.854630 4.714945 3.446017 2.176036 6.471843 2.842099 5.055885 0.000000 9.406570 4.206440 2.195154 2.936065 3.426570 4.713264 3.954168 5.760766 5.399134 2.197086 5.069040 2.923648 3.478752 7.147029 6.575702 1.089564 4.313836 2.170485 8.061344 7.824147 6.150487 4.360279 7.675633 6.695743 0.000000 7.814987 2.295558 3.878184 2.587372 3.858998 3.421115 5.284215 4.815613 5.753369 3.465255 2.190006 2.146190 6.179170 5.544172 7.111265 4.761016 1.093373 5.927240 6.947266 7.626342 2.514460 7.250546 5.283827 7.916532 5.026607 0.000000 9.031712 6.556530 4.670239 5.261947 3.857398 5.282960 3.415575 5.752854 4.811323 3.447191 6.185439 4.761463 2.181913 7.115980 5.566608 2.152281 5.943304 1.095742 7.627664 6.968415 7.255468 2.500637 7.928651 5.293515 2.476778 6.882565 0.000000 2.732716 10.342539 10.030011 9.510123 5.751534 5.369821 4.801462 3.912828 3.430558 7.146941 6.542912 8.048001 5.558859 3.461744 2.182182 7.663511 7.785820 6.973472 2.183394 1.097427 6.684048 5.308052 4.346734 2.502565 8.751150 8.721986 7.685117 0.000000 0.989267 10.714371 10.897954 10.128738 6.689857 5.812766 6.176740 4.403144 4.696015 8.103246 6.605282 8.652850 7.254495 3.243058 3.948868 8.953346 8.006647 8.568129 1.988675 2.541677 6.350649 7.265239 3.558372 4.663659 10.027598 8.744987 9.436393 2.374491 0.000000 C16H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,13,16,20,15,11,17,14,19,9,7,6,10,8,12,5,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s8;s9;s10;s11s12;s13s16;s1s14;s15s19;s11;s13;s14;s15;s16;s17;s18;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7881024 0.2069350 0.1638994 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= 9591 NPrTT= 50533 LenC2= 8432 LenP2D= 28249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.84D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.945153511494 -894.012211946650 -0.067058435156 -888.483943122350 5.528268824300 -894.003731409709 -5.519788287359 -893.153056246375 0.850675163334 -894.306047297228 -1.152991050853 -894.321470539175 -0.015423241947 -894.326164158583 -0.004693619408 -894.331486882255 -0.005322723672 -894.332705871750 -0.001218989495 -894.332817010791 -0.000111139041 -894.332843931179 -0.000026920388 -894.332847916520 -0.000003985341 -894.332851202331 -0.000003285811 -894.332872427529 -0.000021225198 -894.332871013944 0.000001413585 -894.332872823230 -0.000001809286 -894.332872781376 0.000000041854 -894.332872982112 -0.000000200735 -894.332873020020 -0.000000037909 -894.332873021822 -0.000000001801 -894.332873022008 -0.000000000186 -894.332873022007 0.000000000001 -894.332873022009 -0.000000000002 -894.332873022 24 8.901602810967e+02 -4.847166546044e+03 1.681735473350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.13D-14 1.11D-09 XBig12= 1.82D+03 3.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 7.17D+02 8.59D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 2.23D+00 1.90D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 1.95D-03 5.76D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 4.07D-07 6.99D-05. 23 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 4.34D-11 7.89D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 9.78D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.090 3.085 232.071 -0.014 0.002 70.085 842.595 33.824 630.546 -0.037 -0.017 106.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2236.100S 2017-07-20T21:01:14.000+02:00 -18.81097 -18.79427 -18.79321 -14.20686 -9.98958 -9.98053 -9.94967 -9.94501 -9.94196 -9.93951 -9.93691 -9.93414 -9.93159 -9.93074 -9.93066 -9.92968 -9.92779 -9.92713 -9.92642 -9.92198 -1.10316 -0.98911 -0.94627 -0.84492 -0.80448 -0.77835 -0.75918 -0.71864 -0.70668 -0.69732 -0.66825 -0.64121 -0.60253 -0.59054 -0.57011 -0.55852 -0.53250 -0.50549 -0.48980 -0.48479 -0.47148 -0.46346 -0.45109 -0.43900 -0.43388 -0.42789 -0.41306 -0.40623 -0.39474 -0.39461 -0.38345 -0.37589 -0.36930 -0.35279 -0.34168 -0.32973 -0.32660 -0.31989 -0.31760 -0.31018 -0.27889 -0.26443 -0.25380 -0.25131 -0.24793 -0.23154 -0.22478 -0.20232 -0.14357 -0.09709 -0.07339 -0.05711 -0.02501 0.00173 0.01656 0.02610 0.05941 0.07104 0.08784 0.09495 0.10956 0.11192 0.11452 0.12487 0.12964 0.12988 0.13989 0.14993 0.16684 0.17436 0.17569 0.18600 0.19282 0.19976 0.20586 0.22076 0.23157 0.23847 0.24088 0.24994 0.25517 0.26225 0.26577 0.27175 0.27194 0.28913 0.29790 0.29855 0.30849 0.31382 0.31736 0.32383 0.32918 0.33466 0.34361 0.34866 0.35396 0.35793 0.35801 0.36440 0.36950 0.37388 0.38421 0.38784 0.39104 0.40265 0.40479 0.41165 0.41585 0.42277 0.42494 0.44591 0.44701 0.47695 0.47794 0.48409 0.49069 0.50589 0.51694 0.52226 0.53911 0.56106 0.56274 0.56831 0.57931 0.58644 0.59305 0.59635 0.60572 0.62904 0.64638 0.64807 0.67144 0.68200 0.68321 0.69105 0.70034 0.71020 0.72623 0.74368 0.74399 0.78009 0.78669 0.79902 0.83175 0.87098 0.87735 0.90719 0.92909 0.93347 0.94496 0.95356 0.96819 0.96976 0.99096 0.99977 1.02441 1.03728 1.05599 1.09473 1.10863 1.13841 1.14536 1.17138 1.17803 1.20316 1.22196 1.23575 1.24673 1.30842 1.33369 1.39259 1.40282 1.41411 1.45576 1.56197 1.70722 1.76887 22.20768 22.42047 22.47967 22.52385 22.56290 22.57723 22.59432 22.63074 22.64247 22.67699 22.70412 22.71243 22.72818 22.74662 22.79402 22.81281 31.35290 41.45811 41.50228 41.56649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H -0.425618 -0.212091 -0.215900 0.017647 -0.475390 0.254853 0.324357 0.284723 0.240370 0.391862 -0.404670 0.260532 -0.432543 -0.565712 -0.397848 -0.388309 -0.416877 -0.201642 0.311664 -0.400637 0.262086 0.253741 0.279920 0.254352 0.302105 0.285682 0.229443 0.224789 0.359112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.066506 -0.212091 -0.215900 0.017647 -0.475390 0.254853 0.324357 0.284723 0.240370 0.391862 -0.142584 0.260532 -0.178802 -0.285792 -0.143496 -0.086204 -0.131195 0.027801 0.311664 -0.175848 0.00000 -2.85223048e+00 8.59575560e-01 1.71701240e-04 3.63090323e+02 3.08518146e+00 2.32071113e+02 -1.39268034e-02 2.32535473e-03 7.00854971e+01 -8.1338 -5.7834 -4.2887 -0.0005 0.0003 0.0009 30.0142 54.8192 89.0987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0087 54.8152 89.0977 137.5878 142.6503 181.3815 209.9135 232.2676 281.8864 308.3888 340.2763 348.0643 359.3962 375.6436 431.7696 441.2337 460.8959 466.6282 508.9953 549.0509 564.7170 576.5249 584.2601 597.7654 620.5793 659.5564 689.0750 697.1064 705.4601 763.4597 775.8098 785.2657 803.1272 813.1136 831.7127 839.7551 871.2823 897.3886 933.3745 941.0527 956.1351 986.4059 991.0474 999.6089 1038.3891 1078.9578 1100.3864 1126.9011 1142.8920 1154.2247 1186.1516 1193.7832 1204.4856 1228.2889 1232.1568 1286.8496 1288.9434 1330.2891 1351.8228 1388.7894 1396.5766 1407.8781 1434.9994 1447.3485 1471.3778 1476.3341 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