Gaussian 09 GINC-KIMIK2034 CBGUSER 000050961 EM64L-G09RevD.01 16-May-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 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,21,20,15,14,18,13,16,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s7;s9s13;s8s14;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2598.inp" -scrdir="/scratch/" chk=000050961.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 000050961 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 16 16 14 12 12 12 12 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 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 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 0 0 2 0 0 0 0 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 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 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 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 19 20 20 21 21 22 22 23 3 3 17 5 6 7 8 9 10 13 12 14 16 17 15 18 11 20 12 21 24 15 25 16 26 27 28 19 19 29 30 22 31 23 32 23 33 34 1.2518 1.2517 1.4261 1.4235 1.4204 1.4118 1.4164 1.4114 1.4383 1.4138 1.3974 1.4015 1.3975 1.4026 1.3944 1.403 1.4169 1.4184 1.3987 1.4059 1.0905 1.3972 1.0871 1.3933 1.089 1.0883 1.0749 1.3925 1.3924 1.088 1.0872 1.3974 1.087 1.3912 1.0886 1.3856 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 2 5 5 6 4 4 8 4 4 10 4 4 12 5 5 16 5 5 15 6 6 11 10 10 12 7 7 11 6 6 15 7 7 16 9 9 13 8 8 14 3 3 8 9 9 19 17 17 18 10 10 22 11 11 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 17 17 6 7 7 8 9 9 10 13 13 12 14 14 16 17 17 15 18 18 11 20 20 12 21 21 11 24 24 15 25 25 16 26 26 13 27 27 14 28 28 8 19 19 19 29 29 18 30 30 22 31 31 23 32 32 23 33 33 22 34 34 122.5165 118.7366 118.747 121.0019 118.8259 120.1722 120.5119 120.2047 119.2834 119.5086 116.7838 123.7077 119.6435 119.9374 120.4192 119.2764 119.7286 120.9949 118.9785 119.8441 121.1774 119.1279 124.2471 116.6251 120.0064 120.5775 119.4161 121.5415 119.1528 119.3057 122.3681 121.1694 116.4625 120.939 120.2984 118.7626 120.6631 120.6962 118.6407 120.5094 130.278 109.2126 122.2811 117.1492 120.5696 120.5513 120.5949 118.8539 120.023 122.7037 117.2733 122.2379 121.1566 116.6054 121.1057 120.5275 118.3668 119.9396 119.9372 120.1232 119.5142 120.1932 120.2926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 10 10 4 4 14 14 4 4 12 12 5 5 17 17 5 5 16 16 5 5 18 18 5 5 15 15 6 6 20 20 6 6 11 11 10 10 21 21 10 10 12 12 6 6 25 25 7 7 26 26 3 3 8 8 9 9 29 29 10 10 31 31 11 11 32 32 20 20 33 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 11 11 11 11 20 20 20 20 12 12 12 12 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 8 19 8 19 8 9 8 9 10 13 10 13 12 14 12 14 16 17 16 17 15 18 15 18 11 20 11 20 15 25 15 25 11 24 11 24 16 26 16 26 14 28 14 28 3 19 3 19 13 27 13 27 19 29 19 29 12 21 12 21 22 31 22 31 7 24 7 24 23 32 23 32 9 27 9 27 8 28 8 28 18 30 18 30 17 30 17 30 23 33 23 33 22 34 22 34 21 34 21 34 179.9296 -0.0009 -0.0832 179.9863 180.0 -0.0047 -0.0048 179.9905 -179.991 -0.0042 0.0138 -179.9994 -179.9999 0.0096 -0.0046 -179.9952 -0.0048 -179.9951 179.9999 0.0096 0.0139 -180.0 -179.9908 -0.0046 -0.0184 179.9814 179.9958 -0.0044 0.0042 -179.991 179.9904 -0.0048 0.0 179.9939 179.9905 -0.0155 -0.0048 179.9879 -179.9953 -0.0026 0.0097 -179.9697 179.9999 0.0205 -179.9427 -0.0145 0.0672 179.9953 -0.014 179.9907 -180.0 0.0048 0.0046 -179.9968 179.9904 -0.011 0.0139 -179.9861 -179.9859 0.0141 179.981 -0.0068 -0.0192 179.993 -0.0047 -179.9987 179.9952 0.0013 -0.0002 179.9925 179.9998 -0.0075 0.005 -179.9996 -179.9996 -0.0043 -0.005 179.9784 -179.9978 -0.0145 179.9461 -0.0594 0.0144 -179.9911 -0.0094 179.9959 179.992 -0.0028 0.0101 -179.9898 179.9984 -0.0015 -0.0096 179.9911 179.9976 -0.0017 0.0047 -179.996 -179.9954 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11205 LenP2D= 36939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.32D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01347 0.01750 0.01785 0.01816 0.01871 0.01881 0.01913 0.01938 0.01961 0.01973 0.01992 0.02011 0.02026 0.02034 0.02060 0.02062 0.02074 0.02091 0.02107 0.02114 0.02117 0.02118 0.02120 0.02144 0.02151 0.02152 0.02189 0.02193 0.02205 0.02245 0.09493 0.10806 0.15793 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16023 0.16043 0.21997 0.22393 0.22433 0.22562 0.22693 0.23543 0.24015 0.24444 0.24513 0.24552 0.24846 0.24951 0.25001 0.25043 0.28792 0.32486 0.34738 0.34890 0.34956 0.35003 0.35034 0.35097 0.35160 0.35226 0.35261 0.35314 0.35978 0.36276 0.36738 0.37744 0.38991 0.39750 0.40019 0.40673 0.41283 0.42058 0.42452 0.43261 0.43885 0.44310 0.44600 0.44788 0.45074 0.45358 0.45483 0.45699 0.45773 0.46006 0.46188 0.47129 0.47297 0.75992 0.78072 0.83232 RFO step: Lambda=-5.21454725D-07. 1 2 0.00023938 0.00000004 0.00000043 0.00000042 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 R33 R34 R35 R36 R37 R38 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.45230 2.44991 2.80143 2.72897 2.71622 2.74183 2.75148 2.72585 2.75198 2.71951 2.65387 2.72554 2.74504 2.71183 2.71306 2.69455 2.74108 2.70719 2.69248 2.71336 2.07315 2.61973 2.06580 2.60890 2.07173 2.07044 2.05644 2.68752 2.63144 2.06932 2.06328 2.64292 2.06663 2.63417 2.07151 2.70150 2.06996 2.06915 2.12814 2.05449 2.10055 2.11154 2.08427 2.08737 2.10700 2.07470 2.10149 2.09327 2.06319 2.12672 2.09420 2.06924 2.11974 2.05856 2.04193 2.18269 2.08207 2.08913 2.11199 2.07944 2.14928 2.05446 2.08685 2.09074 2.10560 2.12523 2.08154 2.07641 2.11894 2.09158 2.07266 2.13387 2.06369 2.08563 2.11593 2.06789 2.09937 2.11343 2.06539 2.10436 2.15803 1.99731 2.12784 2.10432 2.08229 2.09657 2.10165 2.05905 2.12248 2.11872 2.09629 2.06818 2.11008 2.06959 2.10352 2.10523 2.09055 2.08740 2.08714 2.10378 2.09226 3.14059 -0.00100 -0.00064 3.14096 3.14157 -0.00002 -0.00003 3.14157 3.14159 0.00000 0.00000 -3.14158 -3.14158 0.00001 0.00001 3.14159 0.00003 3.14154 -3.14157 -0.00006 0.00002 -3.14156 -3.14157 0.00004 -0.00001 3.14158 3.14157 -0.00002 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00002 3.14159 -3.14158 -0.00001 0.00000 -3.14155 -3.14150 0.00013 -3.14156 0.00003 -0.00005 3.14153 -0.00001 3.14159 3.14157 -0.00002 0.00002 -3.14157 -3.14156 0.00003 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 0.00000 3.14158 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14158 -3.14158 0.00000 -0.00002 3.14153 3.14159 -0.00004 -3.14158 0.00001 0.00002 -3.14157 -0.00005 3.14155 3.14154 -0.00005 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00014 0.00007 0.00004 0.00010 0.00004 -0.00004 0.00008 -0.00002 -0.00001 -0.00003 0.00006 0.00004 0.00013 0.00018 0.00004 0.00007 0.00001 -0.00001 0.00008 0.00003 0.00001 0.00002 0.00003 0.00005 0.00000 0.00000 -0.00002 0.00024 -0.00006 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00000 0.00005 0.00001 0.00001 -0.00016 0.00012 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00008 0.00006 0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00006 -0.00007 0.00017 -0.00001 -0.00016 0.00003 -0.00002 -0.00001 0.00007 -0.00001 -0.00006 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -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 0.00000 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 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-0.00010 0.00016 -0.00005 -0.00012 0.00004 -0.00013 0.00009 -0.00001 0.00006 -0.00005 -0.00008 0.00009 0.00000 -0.00008 0.00006 0.00002 0.00004 -0.00010 0.00007 -0.00003 0.00018 -0.00015 0.00003 0.00030 -0.00033 0.00039 0.00015 -0.00055 0.00005 -0.00008 0.00003 0.00025 0.00001 -0.00026 -0.00011 0.00006 0.00005 -0.00012 0.00015 -0.00003 0.00006 -0.00008 0.00002 0.00003 -0.00002 -0.00001 0.00017 0.00016 -0.00020 -0.00021 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 2.45210 2.44999 2.80140 2.72918 2.71627 2.74169 2.75159 2.72574 2.75197 2.71947 2.65399 2.72564 2.74532 2.71209 2.71312 2.69470 2.74108 2.70718 2.69265 2.71341 2.07316 2.61978 2.06585 2.60898 2.07173 2.07045 2.05642 2.68805 2.63130 2.06932 2.06325 2.64297 2.06667 2.63427 2.07150 2.70158 2.06999 2.06918 2.12768 2.05500 2.10050 2.11153 2.08424 2.08742 2.10714 2.07456 2.10149 2.09324 2.06329 2.12666 2.09424 2.06927 2.11968 2.05836 2.04223 2.18260 2.08223 2.08908 2.11187 2.07949 2.14915 2.05455 2.08684 2.09079 2.10555 2.12515 2.08163 2.07641 2.11887 2.09164 2.07268 2.13391 2.06359 2.08569 2.11590 2.06806 2.09922 2.11347 2.06569 2.10403 2.15842 1.99747 2.12730 2.10437 2.08222 2.09660 2.10190 2.05906 2.12222 2.11861 2.09635 2.06823 2.10996 2.06974 2.10349 2.10529 2.09047 2.08742 2.08718 2.10376 2.09225 3.14076 -0.00084 -0.00084 3.14075 3.14157 -0.00002 -0.00003 3.14156 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14158 0.00004 3.14154 -3.14156 -0.00005 0.00003 -3.14156 -3.14156 0.00004 -0.00001 3.14158 3.14158 -0.00001 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00003 -3.14158 -3.14157 0.00000 -0.00001 -3.14156 -3.14150 0.00013 -3.14157 0.00002 -0.00007 3.14152 -0.00001 3.14159 3.14157 -0.00002 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 -0.00003 3.14152 3.14158 -0.00005 -3.14157 0.00003 0.00002 -3.14157 -0.00004 3.14155 3.14155 -0.00004 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000041 0.001508 0.000239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.196055e-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 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 19 20 20 21 21 22 22 23 3 3 17 5 6 7 8 9 10 13 12 14 16 17 15 18 11 20 12 21 24 15 25 16 26 27 28 19 19 29 30 22 31 23 32 23 33 34 1.2977 1.2964 1.4825 1.4441 1.4374 1.4509 1.456 1.4425 1.4563 1.4391 1.4044 1.4423 1.4526 1.435 1.4357 1.4259 1.4505 1.4326 1.4248 1.4358 1.0971 1.3863 1.0932 1.3806 1.0963 1.0956 1.0882 1.4222 1.3925 1.095 1.0918 1.3986 1.0936 1.3939 1.0962 1.4296 1.0954 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 2 5 5 6 4 4 8 4 4 10 4 4 12 5 5 16 5 5 15 6 6 11 10 10 12 7 7 11 6 6 15 7 7 16 9 9 13 8 8 14 3 3 8 9 9 19 17 17 18 10 10 22 11 11 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 17 17 6 7 7 8 9 9 10 13 13 12 14 14 16 17 17 15 18 18 11 20 20 12 21 21 11 24 24 15 25 25 16 26 26 13 27 27 14 28 28 8 19 19 19 29 29 18 30 30 22 31 31 23 32 32 23 33 33 22 34 34 121.9334 117.7137 120.3528 120.9826 119.42 119.5974 120.722 118.8714 120.4066 119.9357 118.212 121.8523 119.9891 118.5588 121.4521 117.9466 116.9942 125.0592 119.2938 119.6982 121.008 119.1434 123.1448 117.7118 119.5676 119.7903 120.6421 121.7669 119.2637 118.9695 121.4065 119.8387 118.7548 122.2618 118.2407 119.4975 121.2337 118.4812 120.285 121.0908 118.3381 120.571 123.646 114.4377 121.9164 120.5688 119.3065 120.1247 120.4158 117.975 121.6092 121.3939 120.1083 118.4978 120.8984 118.5785 120.5231 120.6211 119.7797 119.5992 119.5845 120.5378 119.8777 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 10 10 4 4 14 14 4 4 12 12 5 5 17 17 5 5 16 16 5 5 18 18 5 5 15 15 6 6 20 20 6 6 11 11 10 10 21 21 10 10 12 12 6 6 25 25 7 7 26 26 3 3 8 8 9 9 29 29 10 10 31 31 11 11 32 32 20 20 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 11 11 11 11 20 20 20 20 12 12 12 12 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 8 19 8 19 8 9 8 9 10 13 10 13 12 14 12 14 16 17 16 17 15 18 15 18 11 20 11 20 15 25 15 25 11 24 11 24 16 26 16 26 14 28 14 28 3 19 3 19 13 27 13 27 19 29 19 29 12 21 12 21 22 31 22 31 7 24 7 24 23 32 23 32 9 27 9 27 8 28 8 28 18 30 18 30 17 30 17 30 23 33 23 33 22 34 22 34 21 34 21 179.9424 -0.0573 -0.0366 179.9638 179.9988 -0.001 -0.0016 179.9985 179.9997 0.0002 0.0002 -179.9993 -179.9993 0.0003 0.0003 179.9998 0.0015 179.9968 -179.9986 -0.0033 0.0013 -179.998 -179.9986 0.0021 -0.0006 179.9995 179.9989 -0.001 0.0003 179.9996 -179.9991 0.0001 -0.0004 179.9997 -179.9999 0.0002 0.0012 -180.0 -179.9992 -0.0005 0.0 -179.9978 -179.9949 0.0073 -179.998 0.0017 -0.003 179.9966 -0.0007 179.9998 179.9986 -0.0009 0.0009 -179.9988 -179.9984 0.0019 0.0005 -179.9996 -179.9996 0.0004 179.9998 -0.0005 -0.0001 179.9995 0.0 179.9999 -179.9999 0.0 -0.0003 179.9999 179.9996 -0.0002 -0.0001 179.9993 -179.9994 0.0001 -0.0014 179.9963 179.9999 -0.0024 -179.9991 0.0007 0.0013 -179.999 -0.0026 179.9976 179.9971 -0.0027 -0.0002 179.9998 -179.9998 0.0001 0.0 180.0001 179.9998 -0.0001 0.0002 -179.9998 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 286.2194999999998 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4.215802 7.663689 7.115980 8.591576 8.356024 4.776906 7.301869 2.473916 6.866706 0.000000 4.688204 5.782752 4.602989 4.664930 3.469660 4.933745 5.947454 3.980919 2.181934 6.370034 7.343749 7.136314 4.097447 6.220416 2.715527 5.432247 3.436734 1.095036 2.160724 7.090996 8.728648 8.486770 9.230468 8.090150 4.774157 7.300441 2.467676 6.056105 0.000000 2.248498 3.872107 2.576619 5.384355 3.940529 6.228943 6.245028 3.466268 3.448312 7.661066 8.264328 7.624460 5.887782 5.921984 4.660808 4.720673 2.161361 2.173684 1.091842 8.694241 9.700118 10.032787 10.493412 8.358960 6.794451 6.854057 4.809990 4.896919 2.514395 0.000000 9.975627 9.526276 9.071252 4.216933 5.212083 2.790826 4.981915 6.606416 5.123345 2.195475 3.467938 4.671849 2.682123 6.404850 4.010793 7.079300 7.638291 6.442345 7.566829 1.093615 3.923318 2.147445 3.437532 5.617395 1.988445 7.112037 4.453031 8.165577 6.711057 8.565344 0.000000 10.658492 9.169622 9.412186 4.932869 6.349094 4.688020 4.100825 6.999735 7.339445 3.481675 2.183840 2.699272 5.983218 5.057565 7.152048 6.397329 8.430208 8.707308 9.179120 3.926284 1.096196 3.441215 2.167225 2.450735 6.215315 4.913663 8.116792 7.183179 9.504808 10.262257 5.019508 0.000000 12.046981 11.281888 11.025005 5.950641 7.204248 4.700694 6.213611 8.468419 7.398795 3.457523 3.932459 5.357256 5.045004 7.632565 6.416496 8.610685 9.668787 8.776109 9.799641 2.162774 3.428551 1.095375 2.188704 5.965322 4.452358 8.055411 6.916190 9.652117 9.131054 10.840388 2.464421 4.343122 0.000000 12.363280 11.159764 11.193930 6.243113 7.671481 5.423698 5.905691 8.650650 8.303606 3.967856 3.457541 4.649247 6.324835 7.132378 7.683497 8.364690 10.018797 9.729363 10.491909 3.443450 2.166342 2.191371 1.094949 4.793805 6.112454 7.210475 8.438520 9.278607 10.321166 11.580228 4.330449 2.507037 2.516061 0.000000 0.7038456 0.1545057 0.1266942 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11132 LenP2D= 36574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.211552433583 -972.318663435087 -0.107111001504 -970.565580858763 1.753082576324 -972.529196741160 -1.963615882397 -972.532089414132 -0.002892672972 -972.547591050816 -0.015501636684 -972.601487164633 -0.053896113817 -972.606860456259 -0.005373291626 -972.607924066868 -0.001063610609 -972.608088033245 -0.000163966377 -972.608105484814 -0.000017451569 -972.608221361514 -0.000115876700 -972.608220617326 0.000000744188 -972.608221745621 -0.000001128296 -972.608221709883 0.000000035739 -972.608221861050 -0.000000151168 -972.608221885622 -0.000000024571 -972.608221886148 -0.000000000526 -972.608221886340 -0.000000000192 -972.608221886382 -0.000000000042 -972.608221886363 0.000000000019 -972.608221886 21 9.696609040241e+02 -5.719306831820e+03 2.049720906410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81073630e+00 -9.36229629e-01 -7.03725771e-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 30 31 32 33 34 8 8 7 6 6 6 6 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 1 1 0.052160592 -0.026871714 0.000062357 0.007994769 0.056217928 -0.000007383 -0.014407730 -0.009592215 -0.000073786 0.004552269 -0.013579404 0.000019705 -0.007536460 0.002890067 0.000010054 0.001759968 0.000897962 -0.000028613 -0.025497535 0.014639604 -0.000009943 0.016442503 0.004804336 -0.000030604 0.008820281 -0.003128223 -0.000024193 -0.005752640 -0.016553705 0.000001064 0.000442237 0.011632098 -0.000004630 0.009732931 0.010351268 0.000015974 0.007103467 -0.021695788 -0.000006818 0.025468624 0.000690641 0.000000836 -0.034668520 -0.011705598 0.000020675 -0.048540575 0.056993703 -0.000019058 -0.004445151 -0.016436864 0.000070528 0.016826330 -0.002018549 -0.000006005 0.003929146 -0.027921158 -0.000017538 -0.005039608 -0.011809612 0.000020061 -0.022732254 0.006936308 0.000010822 0.006874599 -0.026493767 -0.000012271 -0.004331160 0.028753915 0.000005085 -0.000636318 0.004053670 -0.000003362 -0.006243955 -0.001145477 0.000002512 -0.002564208 0.003823202 -0.000000044 0.002757045 -0.004210347 -0.000000049 0.016143112 -0.008968735 0.000006129 -0.001292082 -0.004855373 0.000001405 0.005779297 0.005866101 0.000005125 0.003855635 -0.005339367 -0.000002273 0.002948867 0.005346898 -0.000002977 -0.004163053 -0.004654707 -0.000002320 -0.005740422 0.003082901 -0.000000467 0.056993703 0.014565980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.640507380935 -972.640920429089 -0.000413048153 -972.640924501680 -0.000004072591 -972.640922046640 0.000002455040 -972.640925026834 -0.000002980194 -972.641085018536 -0.000159991702 -972.641085129960 -0.000000111424 -972.641084729359 0.000000400601 -972.641085238781 -0.000000509422 -972.641085344484 -0.000000105702 -972.641085349120 -0.000000004636 -972.641085349447 -0.000000000327 -972.641085349603 -0.000000000157 -972.641085349541 0.000000000063 -972.641085350 14 9.679247351659e+02 -5.651649767917e+03 2.016921955232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.787012 -18.785555 -14.199850 -9.973231 -9.954109 -9.944561 -9.942473 -9.942079 -9.941565 -9.940122 -9.937987 -9.937071 -9.930637 -9.929674 -9.929470 -9.928528 -9.928012 -9.927296 -9.926636 -9.925903 -9.925853 -9.925491 -9.917548 -1.095056 -0.937595 -0.838032 -0.812982 -0.783713 -0.779422 -0.741126 -0.735108 -0.704195 -0.700484 -0.690485 -0.666131 -0.635570 -0.603019 -0.588325 -0.580510 -0.566812 -0.546515 -0.527050 -0.497688 -0.490413 -0.484655 -0.472858 -0.457644 -0.456223 -0.451143 -0.434925 -0.429034 -0.420970 -0.409133 -0.405720 -0.395332 -0.392173 -0.388518 -0.382034 -0.371368 -0.364268 -0.360795 -0.357654 -0.340333 -0.329950 -0.324587 -0.320917 -0.312300 -0.300880 -0.284691 -0.272952 -0.256520 -0.250044 -0.246808 -0.245280 -0.228673 -0.223328 -0.197639 -0.136722 -0.102530 -0.076549 -0.062072 -0.057402 -0.027220 -0.015529 0.037834 0.047985 0.062430 0.074741 0.086339 0.094467 0.100671 0.101398 0.107029 0.114206 0.116271 0.126726 0.138862 0.142446 0.152931 0.163627 0.164142 0.171142 0.180535 0.183190 0.191022 0.202494 0.208324 0.209610 0.212629 0.221237 0.229498 0.232538 0.235683 0.243357 0.252828 0.254921 0.263239 0.265348 0.268719 0.281786 0.283111 0.292204 0.296016 0.299786 0.307054 0.313547 0.315881 0.320802 0.326644 0.328632 0.330591 0.331474 0.336821 0.342576 0.347413 0.355170 0.357879 0.364134 0.368190 0.369480 0.370121 0.374141 0.376181 0.386988 0.391983 0.397548 0.406366 0.412566 0.413607 0.424841 0.429268 0.445579 0.446223 0.455689 0.464993 0.474031 0.478610 0.480669 0.490033 0.511208 0.519621 0.523657 0.535302 0.538524 0.552271 0.557068 0.557329 0.578855 0.584644 0.594784 0.605517 0.607999 0.609352 0.621689 0.632856 0.645604 0.657765 0.660487 0.670996 0.684099 0.690273 0.701580 0.718263 0.731039 0.745086 0.753837 0.780437 0.799925 0.816210 0.832744 0.855318 0.869827 0.883645 0.911915 0.934477 0.941909 0.953511 0.954464 0.957697 0.967979 0.977580 0.983113 1.000700 1.006049 1.020106 1.056579 1.077014 1.094447 1.115289 1.121545 1.150107 1.166582 1.181581 1.195920 1.221508 1.236057 1.251412 1.262874 1.284971 1.313441 1.344079 1.379743 1.390183 1.409071 1.429168 1.465328 1.496159 1.593655 1.784149 22.209255 22.423860 22.488683 22.498945 22.525942 22.555987 22.581061 22.606787 22.617296 22.639021 22.662871 22.689216 22.709404 22.741319 22.745551 22.755704 22.763584 22.775098 22.783261 22.810397 31.357094 41.468738 41.573721 29.116586 29.116821 22.047264 15.954071 15.954093 15.952299 15.952647 15.953273 15.953032 15.951988 15.952706 15.952061 15.953327 15.952333 15.953118 15.953385 15.953512 15.955264 15.953207 15.953400 15.954781 15.955344 15.953080 2.484977 2.813827 1.481358 1.518533 1.579775 1.532196 1.646281 1.635504 1.675806 1.640933 1.725032 1.738756 1.836973 1.522448 1.490581 1.519777 1.590167 1.718968 1.549704 1.227943 1.559270 1.858510 1.533435 1.407978 1.682039 1.480624 1.459446 2.086634 1.360600 1.397719 1.534351 1.519062 0.915871 1.408008 1.368015 1.367296 1.387330 0.977546 1.547528 1.482429 0.996246 1.429173 1.073104 1.643959 1.538686 1.103389 1.198357 2.300432 1.176585 1.295434 2.367922 1.291529 2.600851 1.335874 2.056321 1.699481 1.661813 1.409408 1.479818 1.631222 1.558040 1.661740 1.686826 2.829917 1.255159 1.299052 1.213464 1.844617 1.161500 1.558053 1.331906 1.263203 1.295887 1.809597 1.502253 1.938843 1.263084 1.374552 2.087365 1.475992 1.686241 1.488306 1.624420 1.200157 1.246975 1.845090 1.383356 1.319491 1.523938 1.267847 1.629037 1.703372 1.340041 1.635275 1.351761 1.663743 1.313479 1.773568 1.458991 2.248586 1.832819 1.539152 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2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13275 0.85884 0.98942 0.93152 0.98336 1.25367 1.05182 0.25272 0.38387 0.37984 1.13274 0.85885 0.98760 0.93312 1.37380 0.86881 1.05237 0.45104 0.18196 0.38686 1.15967 0.83047 0.89252 0.65390 0.98194 0.95424 0.96781 0.13401 0.09165 0.31515 1.17429 0.81365 0.74475 0.51706 0.91704 0.91789 0.78173 -0.08642 -0.01068 0.21726 1.17431 0.81365 0.74408 0.53490 0.91415 0.91485 0.78242 -0.10355 -0.04992 0.22325 1.17432 0.81373 0.74952 0.47333 0.91533 0.91888 0.77559 -0.20869 -0.15449 0.21913 1.17431 0.81374 0.75246 0.44209 0.93500 0.91576 0.77157 -0.08333 -0.47122 0.20662 1.17436 0.81378 0.75306 0.47227 0.90249 0.93052 0.76398 -0.20914 -0.10674 0.20852 1.17435 0.81376 0.75750 0.44750 0.93356 0.91909 0.75659 -0.07000 -0.44688 0.20090 1.17434 0.81372 0.74975 0.49239 0.91780 0.91444 0.76983 -0.08052 -0.13201 0.21634 1.17433 0.81375 0.75254 0.46399 0.92920 0.91515 0.76939 -0.07906 -0.41155 0.20740 1.17435 0.81382 0.74841 0.62616 0.92736 0.94212 0.74595 0.35635 0.22451 0.24874 1.17436 0.81394 0.74976 0.57471 0.94742 0.92314 0.74815 0.17967 0.09241 0.23863 1.17438 0.81390 0.75177 0.58512 0.93028 0.94141 0.73968 0.15805 0.17070 0.24261 1.17435 0.81393 0.74881 0.57861 0.92333 0.93907 0.75817 0.17467 0.16670 0.24578 1.17436 0.81393 0.75144 0.57678 0.96655 0.91398 0.73992 0.15892 0.10188 0.22960 1.17435 0.81383 0.75545 0.43105 0.82813 0.88993 0.85453 -0.11257 -0.06746 0.23209 1.17435 0.81397 0.74919 0.57493 0.91490 0.94771 0.76126 0.08608 0.20147 0.24855 1.17436 0.81397 0.75216 0.59699 0.97754 0.90483 0.73912 0.15714 0.11183 0.21937 1.17436 0.81399 0.75094 0.54736 0.91786 0.94154 0.76015 0.01223 0.17951 0.24561 1.17438 0.81397 0.75306 0.56433 0.91528 0.94518 0.75292 0.08184 0.20451 0.24639 1.17441 0.81409 0.75467 0.54310 0.93637 0.92022 0.74525 0.09209 0.03108 0.24237 1.17441 0.81412 0.75432 0.54282 0.94448 0.91305 0.74970 0.12597 -0.01248 0.24107 0.51481 0.23089 0.51849 0.25111 0.51520 0.23565 0.51536 0.23660 0.50617 0.18329 0.51478 0.23303 0.50593 0.20399 0.51913 0.25521 0.51597 0.23364 0.51544 0.25154 0.51533 0.24881 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 30 31 32 33 34 O O N C C C C 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 H H -0.217823 -0.227150 0.018630 0.013433 0.051868 0.323339 0.543005 0.296902 0.513620 0.163914 0.464864 -0.807776 -0.442186 -0.507895 -0.523431 -0.427363 0.200665 -0.472410 -0.447308 -0.343555 -0.451853 -0.253643 -0.247472 0.254297 0.230398 0.249149 0.248043 0.310541 0.252198 0.290073 0.225659 0.250389 0.233015 0.235861 0.00000 -2.92389544e+00 -9.33085640e-01 -9.56490696e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4318 -2.3717 -0.0002 7.8011 -147.1912 -112.4357 -137.2199 -12.5952 -0.0047 0.0031 -14.9089 19.8465 -4.9376 -12.5952 -0.0047 0.0031 -323.8151 -18.6396 0.0177 -31.0255 -59.4721 -0.0200 20.7493 3.6136 0.0131 0.0150 -8978.0021 -1805.4975 -148.1884 -301.4898 -0.1611 -91.4595 0.0470 0.1026 0.0364 -1653.7582 -1497.3155 -406.3710 0.0812 0.0593 17.9571 0 -972.6410853 5.253E-9 7.29E-5 -11.0844122,14.7554013,-3.670989,-9.3642399,-0.0034594,0.0022719 C01 [X(C20H11N1O2)] -2.9238954 -0.9330856 -0.0000956 @ -0.000069763 0.000175942 -0.000018285 0.000079685 0.000078017 -0.000018256 0.000070886 -0.000288946 0.000051590 -0.000093940 0.000083911 -0.000000012 0.000044461 -0.000018779 0.000001164 0.000011745 -0.000066952 0.000000349 0.000020282 -0.000111334 -0.000000113 -0.000078422 -0.000177614 -0.000002349 -0.000100875 0.000094806 -0.000000050 -0.000016388 0.000016698 0.000000098 -0.000044595 -0.000080566 0.000000196 0.000010939 0.000094287 -0.000000262 -0.000050235 0.000028159 0.000000064 0.000005071 0.000067582 -0.000000055 0.000053823 -0.000036875 -0.000000277 0.000044010 0.000049554 -0.000000274 0.000185804 0.000362841 -0.000011084 0.000147031 -0.000004260 0.000000667 -0.000099925 -0.000235544 -0.000003605 0.000049810 -0.000049919 -0.000000484 0.000026557 0.000078330 -0.000000231 -0.000003899 -0.000003018 0.000000067 -0.000030128 -0.000006138 0.000000037 -0.000008607 0.000002471 -0.000000030 -0.000014404 -0.000019683 -0.000000156 -0.000010792 0.000000781 0.000000495 -0.000023190 -0.000007267 -0.000000037 -0.000058365 0.000042296 -0.000000284 -0.000001829 -0.000002190 0.000000487 -0.000018142 -0.000016466 0.000000395 0.000005312 -0.000020395 0.000000131 -0.000017804 -0.000009134 0.000000024 -0.000001826 -0.000023380 0.000000116 -0.000012287 0.000002787 -0.000000036 286.2194999999998 AuxInfo=1/0/N:23,22,21,20,15,14,18,13,16,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s7;s9s13;s8s14;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000050961 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,21,20,15,14,18,13,16,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s7;s9s13;s8s14;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3178.inp" -scrdir="/scratch/" chk=000050961-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 000050961 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 16 16 14 12 12 12 12 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 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 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 0 0 2 0 0 0 0 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 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 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| 0.000347 0.000073 0.002633 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.128366e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.1619969653 252 596 252 77 77 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 34 34 34 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 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,20,15,14,18,13,16,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s7;s9s13;s8s14;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268151 0.000000 1.297699 1.296436 0.000000 6.174031 5.360295 5.088007 0.000000 4.843039 4.379867 3.862521 1.444108 0.000000 7.347663 6.743541 6.356165 1.437362 2.507689 0.000000 6.567694 5.257563 5.341333 1.450916 2.499809 2.496242 0.000000 3.713795 2.933649 2.571844 2.520676 1.456019 3.839593 2.900676 0.000000 4.982160 5.157288 4.314871 2.485504 1.442459 2.880678 3.811419 2.515292 0.000000 8.658685 7.824846 7.592660 2.505178 3.834550 1.456286 2.880700 5.025661 4.336936 0.000000 8.915860 7.726656 7.737124 2.880045 4.323836 2.506433 2.471667 5.202123 5.194713 1.450519 0.000000 7.960655 6.547269 6.720726 2.472719 3.783402 2.862978 1.404365 4.305025 4.958162 2.484689 1.424798 0.000000 7.396266 7.232294 6.598593 2.468351 2.861230 1.439105 3.799052 4.317232 2.459086 2.530567 3.838677 4.301467 0.000000 5.758831 4.112552 4.470290 2.487205 2.849791 3.802337 1.442293 2.467236 4.292230 4.322837 3.796446 2.483186 4.955314 0.000000 6.377628 6.574635 5.750126 2.842233 2.483636 2.464165 4.293137 3.820268 1.435690 3.800321 4.970441 5.137567 1.386303 5.144774 0.000000 4.382471 2.797790 3.091146 2.874842 2.492486 4.312029 2.472233 1.452612 3.821779 5.180998 4.943702 3.751693 5.164335 1.380571 4.975596 0.000000 2.381387 2.412628 1.482451 3.800772 2.464980 4.972296 4.333935 1.435038 2.837673 6.278025 6.588906 5.738189 5.126239 3.807132 4.273338 2.562078 0.000000 4.069647 4.842019 3.743673 3.790353 2.480295 4.306566 4.979983 2.885884 1.425895 5.762830 6.586870 6.233907 3.760704 5.154241 2.490699 4.337342 2.442711 0.000000 2.678287 3.640831 2.442265 4.292804 2.849231 5.158570 5.185677 2.497970 2.447818 6.582079 7.172839 6.554147 4.906771 4.963938 3.763043 3.856200 1.422174 1.392497 0.000000 9.888216 9.194592 8.883059 3.836845 5.047220 2.540553 4.311790 6.339717 5.263785 1.432584 2.467577 3.773427 2.999108 5.754083 4.385298 6.595597 7.512184 6.659991 7.645523 0.000000 10.309749 9.016464 9.108832 4.315885 5.759599 3.820354 3.779986 6.600637 6.600674 2.497031 1.435847 2.485373 5.026805 4.968253 6.262502 6.218765 8.002400 8.004059 8.608664 2.830159 0.000000 11.122186 10.262857 10.061366 4.973455 6.286721 3.816980 5.142150 7.493176 6.623758 2.468944 2.837089 4.261888 4.397428 6.552041 5.783459 7.561607 8.740828 8.031705 8.970574 1.398570 2.440169 0.000000 11.319222 10.188270 10.168334 5.174507 6.594716 4.328758 4.933073 7.612015 7.208682 2.873003 2.461775 3.761370 5.255018 6.225046 6.604009 7.404562 8.963485 8.634460 9.406344 2.456919 1.393945 1.429572 0.000000 8.443728 6.796890 7.164206 3.465166 4.661387 3.960040 2.163802 4.931754 5.929813 3.474740 2.178932 1.097063 5.398456 2.707045 6.206744 4.084155 6.356410 7.140205 7.318079 4.644508 2.702055 4.888085 4.091613 0.000000 8.417817 8.322513 7.664209 3.463324 3.954278 2.198084 4.688186 5.410234 3.440377 2.766660 4.206217 4.956847 1.093175 5.937287 2.138911 6.233567 6.186075 4.628273 5.864893 2.669140 5.173796 4.012467 5.106058 6.039892 0.000000 6.427846 4.521247 5.131334 3.473576 3.946074 4.677462 2.185974 3.458821 5.388491 4.947072 4.125586 2.703810 5.927132 1.096313 6.211266 2.144380 4.701655 6.226448 5.947196 6.346377 5.064505 6.960388 6.413750 2.463213 6.859902 0.000000 6.770736 7.281100 6.327355 3.937826 3.468367 3.457935 5.388740 4.693742 2.182164 4.685970 5.949656 6.209066 2.157356 6.210819 1.095631 5.947694 4.895573 2.705162 4.092728 5.036315 7.179851 6.420890 7.383988 7.285957 2.464746 7.286132 0.000000 4.036493 2.048951 2.763942 3.963037 3.473652 5.400246 3.458622 2.189747 4.697573 6.241965 5.908184 4.630611 6.225063 2.149051 5.944860 1.088218 2.801883 4.974474 4.215802 7.663689 7.115980 8.591576 8.356023 4.776905 7.301869 2.473916 6.866705 0.000000 4.688204 5.782752 4.602989 4.664930 3.469660 4.933744 5.947454 3.980919 2.181934 6.370034 7.343748 7.136314 4.097447 6.220415 2.715526 5.432247 3.436734 1.095035 2.160724 7.090996 8.728648 8.486770 9.230468 8.090150 4.774156 7.300441 2.467676 6.056105 0.000000 2.248497 3.872107 2.576619 5.384355 3.940530 6.228943 6.245028 3.466269 3.448313 7.661067 8.264329 7.624460 5.887783 5.921984 4.660808 4.720674 2.161362 2.173685 1.091843 8.694241 9.700119 10.032788 10.493412 8.358961 6.794451 6.854058 4.809991 4.896919 2.514396 0.000000 9.975626 9.526276 9.071253 4.216933 5.212083 2.790826 4.981915 6.606416 5.123344 2.195475 3.467938 4.671849 2.682123 6.404850 4.010793 7.079300 7.638291 6.442345 7.566829 1.093616 3.923319 2.147445 3.437532 5.617396 1.988445 7.112037 4.453030 8.165577 6.711056 8.565344 0.000000 10.658492 9.169622 9.412187 4.932869 6.349094 4.688021 4.100825 6.999735 7.339445 3.481675 2.183840 2.699273 5.983218 5.057566 7.152048 6.397329 8.430208 8.707309 9.179120 3.926285 1.096196 3.441216 2.167225 2.450735 6.215315 4.913663 8.116792 7.183179 9.504808 10.262258 5.019508 0.000000 12.046980 11.281888 11.025006 5.950641 7.204247 4.700694 6.213610 8.468418 7.398795 3.457523 3.932459 5.357256 5.045004 7.632565 6.416496 8.610685 9.668786 8.776109 9.799641 2.162774 3.428550 1.095375 2.188705 5.965322 4.452358 8.055411 6.916190 9.652117 9.131053 10.840389 2.464421 4.343122 0.000000 12.363279 11.159764 11.193931 6.243112 7.671481 5.423698 5.905690 8.650649 8.303605 3.967856 3.457541 4.649246 6.324834 7.132378 7.683497 8.364690 10.018796 9.729363 10.491909 3.443450 2.166342 2.191370 1.094949 4.793805 6.112455 7.210475 8.438519 9.278607 10.321165 11.580229 4.330449 2.507037 2.516060 0.000000 C20H11NO2 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 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,20,15,14,18,13,16,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s7;s9s13;s8s14;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7038456 0.1545057 0.1266942 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= 12880 NPrTT= 67677 LenC2= 11132 LenP2D= 36574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.241937307410 -972.331357949631 -0.089420642222 -967.069676984004 5.261680965627 -972.393318404820 -5.323641420816 -972.194684245116 0.198634159703 -972.608167685108 -0.413483439992 -972.630254543717 -0.022086858609 -972.635304443223 -0.005049899506 -972.639173601059 -0.003869157836 -972.640574043266 -0.001400442207 -972.640795679059 -0.000221635793 -972.640858837535 -0.000063158476 -972.640881040974 -0.000022203439 -972.640884296525 -0.000003255550 -972.641078775321 -0.000194478797 -972.641078762134 0.000000013187 -972.641078880809 -0.000000118675 -972.641078948506 -0.000000067698 -972.641079178194 -0.000000229688 -972.641079182903 -0.000000004708 -972.641079183460 -0.000000000557 -972.641079183687 -0.000000000227 -972.641079183698 -0.000000000011 -972.641079184 23 9.679248003014e+02 -5.651649964139e+03 2.016922087689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226667. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.19D+03 5.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 9.44D+02 7.44D+00. 102 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.60D+00 2.21D-01. 102 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.13D-03 5.78D-03. 91 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 9.36D-07 1.04D-04. 25 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.08D-10 1.66D-06. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.75D-14 1.47D-08. 1 vectors produced by pass 7 Test12= 1.35D-14 1.00D-09 XBig12= 5.38D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.362 -19.255 261.246 0.004 0.011 83.421 1467.779 -132.299 702.809 -0.014 0.069 129.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3523.200S 2017-05-16T09:08:54.000+02:00 -18.78701 -18.78555 -14.19985 -9.97323 -9.95411 -9.94456 -9.94247 -9.94208 -9.94156 -9.94012 -9.93799 -9.93707 -9.93063 -9.92967 -9.92947 -9.92853 -9.92801 -9.92730 -9.92663 -9.92590 -9.92585 -9.92549 -9.91755 -1.09506 -0.93759 -0.83803 -0.81298 -0.78371 -0.77942 -0.74113 -0.73511 -0.70419 -0.70048 -0.69048 -0.66613 -0.63557 -0.60302 -0.58832 -0.58051 -0.56681 -0.54651 -0.52705 -0.49769 -0.49041 -0.48465 -0.47286 -0.45764 -0.45622 -0.45114 -0.43492 -0.42903 -0.42097 -0.40913 -0.40572 -0.39533 -0.39217 -0.38852 -0.38203 -0.37137 -0.36427 -0.36079 -0.35765 -0.34033 -0.32995 -0.32459 -0.32092 -0.31230 -0.30088 -0.28469 -0.27295 -0.25652 -0.25004 -0.24681 -0.24528 -0.22867 -0.22333 -0.19764 -0.13672 -0.10253 -0.07655 -0.06207 -0.05740 -0.02722 -0.01553 0.03783 0.04799 0.06243 0.07474 0.08634 0.09447 0.10067 0.10140 0.10703 0.11421 0.11627 0.12673 0.13886 0.14245 0.15293 0.16363 0.16415 0.17114 0.18054 0.18319 0.19102 0.20250 0.20833 0.20961 0.21264 0.22124 0.22950 0.23254 0.23570 0.24336 0.25283 0.25493 0.26324 0.26536 0.26872 0.28180 0.28312 0.29221 0.29602 0.29979 0.30706 0.31355 0.31589 0.32080 0.32665 0.32863 0.33059 0.33148 0.33682 0.34258 0.34741 0.35518 0.35788 0.36414 0.36819 0.36948 0.37013 0.37415 0.37618 0.38699 0.39199 0.39755 0.40637 0.41257 0.41361 0.42485 0.42927 0.44558 0.44622 0.45569 0.46499 0.47403 0.47861 0.48067 0.49003 0.51121 0.51962 0.52366 0.53530 0.53852 0.55227 0.55707 0.55733 0.57885 0.58464 0.59479 0.60551 0.60800 0.60935 0.62169 0.63286 0.64560 0.65776 0.66049 0.67100 0.68410 0.69027 0.70158 0.71826 0.73104 0.74509 0.75383 0.78043 0.79992 0.81620 0.83274 0.85531 0.86983 0.88364 0.91191 0.93448 0.94191 0.95351 0.95447 0.95770 0.96798 0.97758 0.98312 1.00070 1.00605 1.02011 1.05658 1.07702 1.09446 1.11529 1.12156 1.15011 1.16659 1.18158 1.19592 1.22151 1.23606 1.25141 1.26288 1.28497 1.31344 1.34408 1.37974 1.39018 1.40907 1.42917 1.46533 1.49616 1.59365 1.78415 22.20926 22.42386 22.48868 22.49895 22.52594 22.55599 22.58106 22.60679 22.61730 22.63902 22.66287 22.68922 22.70941 22.74132 22.74555 22.75571 22.76359 22.77510 22.78326 22.81040 31.35709 41.46874 41.57372 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 30 31 32 33 34 O O N C C C C 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 H H -0.217824 -0.227150 0.018634 0.013483 0.051901 0.323349 0.542990 0.296884 0.513598 0.163921 0.464840 -0.807778 -0.442191 -0.507893 -0.523433 -0.427352 0.200643 -0.472410 -0.447289 -0.343560 -0.451855 -0.253641 -0.247468 0.254294 0.230397 0.249146 0.248041 0.310536 0.252197 0.290066 0.225658 0.250389 0.233015 0.235860 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 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.217824 -0.227150 0.018634 0.013483 0.051901 0.323349 0.542990 0.296884 0.513598 0.163921 0.464840 -0.553484 -0.211793 -0.258747 -0.275392 -0.116816 0.200643 -0.220213 -0.157222 -0.117902 -0.201466 -0.020626 -0.011608 0.00000 2.93061470e+00 9.11726020e-01 -9.49645159e-05 5.31361977e+02 -1.92549726e+01 2.61246357e+02 4.29128288e-03 1.09413033e-02 8.34211949e+01 -15.7828 -9.7878 -4.4322 -0.0011 -0.0006 -0.0005 5.5884 40.4535 80.8447 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7680 40.4495 80.8444 95.9217 152.8098 166.6580 210.9928 238.6553 240.9036 288.6332 297.7866 315.6203 350.4333 386.8405 399.1526 422.6992 466.9469 497.8847 500.2202 507.1420 519.0817 524.4085 554.0408 554.5232 565.8144 593.8450 634.2647 642.9975 677.1391 697.4637 699.6575 715.8825 747.5933 761.9010 771.7528 776.7563 804.0812 817.7756 843.1668 855.5899 860.8610 876.0749 883.0682 926.7030 947.2378 968.0989 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