Gaussian 09 GINC-KIMIK2100 CBGUSER 000009110 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.20999999999987 0 1 AuxInfo=1/0/N:20,19,17,15,13,12,11,14,16,18,10,7,8,5,6,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s3;s5s8;s4;s5;s7s12;s9s11;s6;s7;s8;s1s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18741.inp" -scrdir="/scratch/" chk=000009110.chk nprocshared=8 mem=21GB #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 000009110 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 9 18 3 4 5 7 9 6 11 10 12 8 15 13 16 10 17 14 21 14 22 13 23 24 25 19 26 18 27 20 28 29 20 30 31 1.3455 1.3507 1.4232 1.4165 1.4113 1.4125 1.4068 1.438 1.4116 1.3978 1.4022 1.4171 1.4181 1.3984 1.3949 1.3992 1.4058 1.3834 1.0906 1.3996 1.087 1.3939 1.0885 1.0879 1.0886 1.3973 1.0871 1.3811 1.0853 1.3914 1.0887 1.085 1.3859 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 7 2 2 6 2 2 10 4 4 8 3 3 13 6 6 10 1 1 3 5 5 8 4 4 14 5 5 13 7 7 12 9 9 11 6 6 19 7 7 18 8 8 20 1 1 16 15 15 20 17 17 19 1 2 2 2 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 18 4 5 5 7 9 9 6 11 11 10 12 12 8 15 15 13 16 16 10 17 17 3 14 14 8 21 21 14 22 22 13 23 23 12 24 24 11 25 25 19 26 26 18 27 27 20 28 28 16 29 29 20 30 30 19 31 31 118.1084 120.7171 118.9483 120.3346 120.4888 121.3279 118.1833 119.5289 116.3955 124.0756 119.5485 119.8175 120.634 119.093 124.1861 116.7209 119.3763 119.3019 121.3219 119.9919 120.5215 119.4866 122.317 119.9969 117.6862 121.5031 119.1493 119.3476 122.2518 121.1979 116.5503 120.9328 120.546 118.5212 120.4364 120.7298 118.8338 121.6215 119.907 118.4715 122.1805 121.1271 116.6925 117.97 121.8547 120.1753 121.0971 120.5238 118.3791 124.1195 115.0988 120.7817 119.9421 119.9269 120.1309 119.5378 120.1867 120.2755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 15 15 4 4 8 8 3 3 16 16 3 3 13 13 6 6 17 17 6 6 10 10 1 1 3 3 4 4 22 22 5 5 23 23 6 6 26 26 7 7 27 27 8 8 28 28 15 15 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 9 9 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 13 13 13 13 16 16 16 16 10 10 10 10 17 17 17 17 14 14 14 14 14 14 14 14 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 3 14 16 29 7 9 7 9 6 11 6 11 10 12 10 12 13 16 13 16 1 14 1 14 8 15 8 15 14 22 14 22 8 21 8 21 13 23 13 23 10 17 10 17 19 26 19 26 12 24 12 24 18 27 18 27 5 21 5 21 20 28 20 28 11 25 11 25 9 25 9 25 7 24 7 24 20 30 20 30 1 29 1 29 19 31 19 31 17 31 17 31 0.0048 -179.9952 -0.0102 179.9997 180.0 0.0 0.0 180.0 -179.9954 0.0 0.0046 180.0 180.0 0.0047 0.0 -179.9953 -0.0047 180.0 179.9953 0.0 180.0 0.0 0.0 180.0 -0.0137 -179.9996 179.9912 0.0054 0.0 180.0 179.9952 -0.0048 0.0048 180.0 -179.9999 -0.0047 -0.0048 -179.9999 180.0 0.0048 0.0185 -179.991 -179.9947 -0.0041 179.9952 -0.011 0.0091 -179.9971 0.0047 -179.994 179.9999 0.0012 -0.0047 180.0 -179.9999 0.0048 -0.0142 179.9906 179.9951 -0.0001 -0.0003 -179.9967 179.9903 -0.0061 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 179.9988 179.9952 -0.006 -0.0095 179.9939 179.9964 -0.0002 0.0101 179.9997 -179.9945 -0.0049 0.0001 -179.9952 179.9966 0.0014 0.0047 179.9999 -179.9987 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9172 LenP2D= 30980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.34D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01762 0.01800 0.01830 0.01895 0.01935 0.01951 0.01976 0.01994 0.02005 0.02014 0.02050 0.02058 0.02060 0.02100 0.02107 0.02108 0.02110 0.02116 0.02143 0.02172 0.02192 0.02194 0.02203 0.02228 0.02241 0.02242 0.02340 0.02343 0.11956 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16058 0.16160 0.21997 0.22369 0.22509 0.22592 0.22824 0.23527 0.23894 0.24400 0.24701 0.24970 0.24985 0.25002 0.25564 0.33093 0.34754 0.34956 0.34971 0.34978 0.35054 0.35159 0.35221 0.35281 0.35332 0.35410 0.35438 0.36405 0.37925 0.38918 0.39903 0.40461 0.40773 0.42167 0.42424 0.43308 0.44147 0.44624 0.44664 0.44995 0.45344 0.45581 0.45760 0.45944 0.46564 0.47452 0.47936 0.48559 0.53540 0.54923 RFO step: Lambda=-2.31280699D-06. 1 2 0.00071193 0.00000029 0.00000021 0.00000002 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 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 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 2.61199 2.57081 2.71234 2.70949 2.74734 2.72433 2.72513 2.74849 2.72833 2.65082 2.74433 2.74440 2.70735 2.74134 2.67730 2.69877 2.71357 2.71975 2.07378 2.62253 2.06713 2.60818 2.07240 2.07105 2.06745 2.64237 2.06740 2.67728 2.06989 2.63522 2.07213 2.07204 2.70167 2.07027 2.06980 2.04319 2.10061 2.07621 2.10637 2.11170 2.10390 2.06759 2.08406 2.05839 2.14074 2.08190 2.07505 2.12624 2.07733 2.14794 2.05792 2.07449 2.05454 2.15416 2.09403 2.08510 2.10406 2.14598 2.07378 2.06343 2.12268 2.08691 2.07359 2.12933 2.08612 2.06774 2.12372 2.05953 2.09993 2.10521 2.07049 2.10749 2.11072 2.04880 2.12367 2.11922 2.09187 2.07210 2.08602 2.10217 2.09499 2.11264 2.06919 2.10135 2.16906 2.01773 2.09640 2.10278 2.09126 2.08915 2.08871 2.10207 2.09240 0.00001 -3.14158 -0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00002 -3.14159 3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00002 -3.14159 3.14159 -0.00001 3.14159 -0.00002 0.00002 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14158 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 -0.00001 3.14158 3.14159 0.00000 0.00002 3.14158 -3.14158 -0.00002 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -0.00030 0.00019 -0.00012 -0.00026 -0.00017 -0.00057 0.00017 0.00022 0.00009 -0.00007 -0.00032 0.00019 -0.00004 -0.00027 0.00000 -0.00002 -0.00019 -0.00006 0.00001 -0.00014 0.00010 -0.00005 -0.00004 -0.00001 -0.00002 -0.00009 0.00005 -0.00007 -0.00002 -0.00005 -0.00007 -0.00011 -0.00005 -0.00005 -0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00010 0.00012 0.00002 0.00010 -0.00012 0.00000 0.00016 -0.00016 0.00005 0.00004 -0.00008 0.00001 0.00018 -0.00019 0.00003 -0.00022 0.00019 -0.00003 0.00006 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00004 -0.00006 0.00010 0.00006 0.00006 -0.00012 -0.00007 0.00014 -0.00007 -0.00003 0.00006 -0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00007 -0.00006 -0.00003 0.00009 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00002 -0.00012 0.00003 0.00000 -0.00017 -0.00006 0.00009 -0.00016 0.00015 -0.00007 0.00003 0.00014 -0.00013 0.00000 0.00004 0.00013 0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 2.61209 2.57028 2.71274 2.70918 2.74680 2.72394 2.72363 2.74891 2.72901 2.65091 2.74435 2.74364 2.70784 2.74143 2.67666 2.69881 2.71358 2.71949 2.07362 2.62249 2.06673 2.60828 2.07228 2.07096 2.06743 2.64227 2.06715 2.67748 2.06969 2.63511 2.07201 2.07187 2.70155 2.07013 2.06966 2.04308 2.10077 2.07593 2.10648 2.11180 2.10363 2.06776 2.08392 2.05817 2.14110 2.08198 2.07540 2.12581 2.07735 2.14856 2.05728 2.07460 2.05464 2.15395 2.09414 2.08577 2.10328 2.14608 2.07295 2.06416 2.12250 2.08733 2.07335 2.12919 2.08631 2.06769 2.12359 2.05936 2.10024 2.10506 2.07045 2.10767 2.11045 2.04812 2.12462 2.11947 2.09222 2.07150 2.08581 2.10300 2.09438 2.11248 2.06943 2.10128 2.16901 2.01749 2.09669 2.10281 2.09174 2.08863 2.08857 2.10269 2.09192 0.00000 3.14159 0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00001 -3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 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 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14158 3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000572 0.000086 0.004418 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.022139e-06 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 9 18 3 4 5 7 9 6 11 10 12 8 15 13 16 10 17 14 21 14 22 13 23 24 25 19 26 18 27 20 28 29 20 30 31 1.3822 1.3604 1.4353 1.4338 1.4538 1.4417 1.4421 1.4544 1.4438 1.4028 1.4522 1.4523 1.4327 1.4507 1.4168 1.4281 1.436 1.4392 1.0974 1.3878 1.0939 1.3802 1.0967 1.096 1.094 1.3983 1.094 1.4168 1.0953 1.3945 1.0965 1.0965 1.4297 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 3 3 4 2 2 7 2 2 6 2 2 10 4 4 8 3 3 13 6 6 10 1 1 3 5 5 8 4 4 14 5 5 13 7 7 12 9 9 11 6 6 19 7 7 18 8 8 20 1 1 16 15 15 20 17 17 19 1 2 2 2 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 18 4 5 5 7 9 9 6 11 11 10 12 12 8 15 15 13 16 16 10 17 17 3 14 14 8 21 21 14 22 22 13 23 23 12 24 24 11 25 25 19 26 26 18 27 27 20 28 28 16 29 29 20 30 30 19 31 31 117.066 120.3559 118.9578 120.6863 120.9917 120.5444 118.464 119.4079 117.9369 122.6552 119.2841 118.8914 121.8245 119.0221 123.0679 117.91 118.8596 117.7163 123.424 119.979 119.4675 120.5535 122.9554 118.8188 118.2258 121.6207 119.5712 118.8081 122.0018 119.5257 118.4725 121.6801 118.0025 120.3174 120.6194 118.6304 120.7502 120.9352 117.3878 121.6771 121.4221 119.8553 118.7226 119.5203 120.4457 120.0341 121.0456 118.5561 120.3983 124.278 115.6072 120.1147 120.4805 119.8202 119.6993 119.6743 120.44 119.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 18 18 9 9 4 4 5 5 3 3 5 5 3 3 4 4 2 2 9 9 2 2 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 15 15 4 4 8 8 3 3 16 16 3 3 13 13 6 6 17 17 6 6 10 10 1 1 3 3 4 4 22 22 5 5 23 23 6 6 26 26 7 7 27 27 8 8 28 28 15 15 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 9 9 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 13 13 13 13 16 16 16 16 10 10 10 10 17 17 17 17 14 14 14 14 14 14 14 14 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 3 14 16 29 7 9 7 9 6 11 6 11 10 12 10 12 13 16 13 16 1 14 1 14 8 15 8 15 14 22 14 22 8 21 8 21 13 23 13 23 10 17 10 17 19 26 19 26 12 24 12 24 18 27 18 27 5 21 5 21 20 28 20 28 11 25 11 25 9 25 9 25 7 24 7 24 20 30 20 30 1 29 1 29 19 31 19 31 17 31 17 0.0003 180.0006 -0.0008 180.001 180.0003 0.0002 -0.0002 179.9997 180.0002 0.0001 0.0007 180.0005 -179.9998 0.0002 -0.0003 179.9997 0.0 180.0001 -179.9999 0.0002 180.0 -0.0003 -0.0001 -180.0004 -0.0011 180.0002 -180.001 0.0004 -0.0002 180.0002 -180.0004 0.0 0.0003 179.9997 180.0003 -0.0003 -0.0001 -180.0002 180.0 -0.0002 0.0012 180.0004 -180.0001 -0.0009 -180.0002 -0.0009 0.0011 180.0004 0.0001 180.0 180.0001 -0.0001 -0.0006 -180.0006 -180.0005 -0.0005 -0.0007 -180.0002 -180.0 0.0006 0.0002 180.0007 -180.0005 -0.0001 -180.0001 -0.0002 0.0002 -179.9999 0.0001 180.0002 -180.0003 -0.0002 -0.0001 -180.0 -179.9999 0.0002 -0.0007 -180.0008 -180.0 -0.0001 0.0009 -180.0009 180.0009 -0.0009 0.0002 180.0 179.9997 -0.0004 0.0 -179.9998 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:20,19,17,15,13,12,11,14,16,18,10,7,8,5,6,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s3;s5s8;s4;s5;s7s12;s9s11;s6;s7;s8;s1s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708138 0.000000 2.411058 1.423250 0.000000 4.223565 1.416534 2.468165 0.000000 4.852779 1.411343 2.441726 2.453133 0.000000 5.661377 2.466241 3.776244 1.438007 2.838265 0.000000 2.795271 2.461858 1.412495 3.758804 2.823081 4.927968 0.000000 6.454544 2.825214 4.248218 2.461258 2.440454 1.417119 5.096481 0.000000 1.345523 2.467100 1.406753 2.878281 3.740370 4.315956 2.418889 5.137584 0.000000 6.104854 2.427263 3.720271 2.816119 1.397820 2.438949 4.220892 1.399233 4.893733 0.000000 3.652356 2.403568 2.771387 1.411617 3.709929 2.516981 4.183828 3.782969 2.429636 4.225360 0.000000 5.032999 2.434318 2.797578 3.731502 1.402151 4.240412 2.423525 3.720573 4.203875 2.432555 4.837106 0.000000 4.193525 2.820595 2.426632 4.237128 2.432774 5.100854 1.398402 4.873147 3.698376 3.710329 5.027179 1.393924 0.000000 2.363379 2.789546 2.387737 2.461744 4.200205 3.798152 3.671699 4.921291 1.383427 5.063960 1.399603 5.020302 4.814250 0.000000 6.578125 3.793274 4.990329 2.523941 4.254025 1.418051 6.238563 2.413765 5.262403 3.705187 3.025697 5.655824 6.503661 4.424853 0.000000 2.413423 3.728872 2.422659 4.890817 4.217842 6.171546 1.394858 6.457506 2.759655 5.615662 5.008948 3.706114 2.434985 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2.483502 6.877207 0.000000 4.969652 3.977001 3.476528 5.410798 3.471287 6.256347 2.197518 5.923971 4.671906 4.649392 6.217674 2.157040 1.095953 5.930083 7.677366 2.764993 7.136523 4.171498 8.609347 8.375368 4.809405 7.296922 2.494135 0.000000 2.619764 3.946148 3.451781 3.476297 5.399681 4.712192 4.646213 5.969595 2.171859 6.225867 2.171978 6.213250 5.921823 1.094045 5.072755 4.834143 7.202562 3.973498 6.457991 7.414138 7.303109 2.483981 7.290126 6.834187 0.000000 6.396279 4.205537 5.188347 2.783998 4.988919 2.193152 6.572607 3.470248 5.134355 4.679388 2.693752 6.420200 7.076529 4.024775 1.094020 7.595198 3.923020 7.469497 2.149971 3.438175 5.622324 2.006726 7.128380 8.171440 4.490277 0.000000 3.428438 4.680761 3.451459 5.929949 4.967900 7.172467 2.186249 7.339566 3.882173 6.355566 6.155426 4.154159 2.783641 5.321387 8.456354 1.095337 8.721726 2.181828 9.641571 9.764548 6.845068 7.222340 4.878330 2.572831 5.901406 8.634940 0.000000 8.679923 4.918178 6.326374 4.686120 4.099081 3.480665 6.977820 2.183961 7.342966 2.699306 5.993000 5.071033 6.404937 7.162799 3.925798 8.390848 1.096523 9.095785 3.442017 2.166671 2.447400 6.230692 4.930702 7.208899 8.137837 5.019541 9.052567 0.000000 2.083839 5.315957 3.881901 6.127356 6.191515 7.560983 3.443873 8.178936 3.315754 7.563392 5.748032 5.894028 4.702074 4.510883 8.582527 2.183638 9.614864 1.096478 9.924865 10.396061 8.317409 6.645152 6.840050 4.893339 4.623444 8.438533 2.515125 10.190249 0.000000 8.736749 5.940331 7.183214 4.698576 6.221889 3.458046 8.440472 3.938392 7.413182 5.366504 5.061714 7.652200 8.615321 6.435009 2.163084 9.629368 3.430776 9.707083 1.095538 2.190009 5.969766 4.475125 8.076494 9.669249 6.957602 2.468839 10.600893 4.344163 10.726418 0.000000 9.693247 6.227177 7.646228 5.419626 5.906050 3.965611 8.622652 3.459009 8.311215 4.651225 6.338102 7.146175 8.368522 7.697786 3.442414 9.976009 2.166090 10.399811 2.191824 1.095292 4.790339 6.132645 7.226447 9.298662 8.470793 4.332888 10.795739 2.504263 11.484222 2.518201 0.000000 0.8322823 0.2522082 0.1935549 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9141 LenP2D= 30764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.135284466214 -784.211517224909 -0.076232758695 -784.338126299956 -0.126609075047 -784.333972664433 0.004153635522 -784.342919544810 -0.008946880376 -784.345215176834 -0.002295632024 -784.345322481947 -0.000107305113 -784.345341510424 -0.000019028477 -784.345175520303 0.000165990120 -784.345175446878 0.000000073425 -784.345175694608 -0.000000247730 -784.345175782513 -0.000000087904 -784.345175796115 -0.000000013603 -784.345175796531 -0.000000000415 -784.345175796726 -0.000000000195 -784.345175796720 0.000000000006 -784.345175797 16 7.817736220753e+02 -4.550662809215e+03 1.620108492075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74125032e-01 9.59395681e-01 2.45280499e-05 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 7 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 -0.027735497 -0.017230682 -0.000011774 -0.008762784 -0.013521894 -0.000006817 0.014074080 0.010138325 -0.000005759 0.001525526 0.002574443 0.000016831 0.027152519 0.008704911 0.000013405 0.001968529 -0.016935000 -0.000034774 -0.008772363 -0.001354592 0.000010300 0.000806196 0.011367669 0.000022459 -0.006132500 0.012083774 0.000002135 -0.010094707 0.013249768 -0.000017071 -0.014812451 -0.021089452 0.000000284 -0.038263454 0.020448870 -0.000005743 0.028966107 0.036886974 0.000002351 0.040980330 -0.034178099 0.000001017 0.004113268 -0.012410661 0.000014207 -0.007915134 0.009279062 -0.000011822 0.023550572 0.003123142 0.000000420 -0.011699048 -0.020753695 0.000017807 -0.011024312 -0.025513700 -0.000004256 0.008408424 0.027710572 0.000002358 0.001478732 0.003943856 -0.000000479 0.005294904 -0.002423838 0.000000001 0.004277361 0.003934800 0.000003490 -0.005252887 0.002283392 -0.000001960 -0.004569856 -0.002279948 -0.000000238 -0.004697953 -0.004624935 0.000000247 -0.002752546 0.005613147 0.000000549 -0.001971002 0.005791188 -0.000001470 -0.007945301 -0.001737175 -0.000003060 0.003450838 -0.005273887 -0.000000044 0.006354407 0.002193665 -0.000002595 0.040980330 0.012478265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.364970175029 -784.365008586211 -0.000038411182 -784.364993011084 0.000015575127 -784.365011562782 -0.000018551698 -784.365012429852 -0.000000867070 -784.365012446716 -0.000000016865 -784.365012458384 -0.000000011668 -784.365012459527 -0.000000001143 -784.365012459608 -0.000000000080 -784.365012459602 0.000000000005 -784.365012459621 -0.000000000019 -784.365012460 11 7.803526063464e+02 -4.506277671685e+03 1.598766432614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -13.995682 -9.944144 -9.935838 -9.934076 -9.929807 -9.929095 -9.928807 -9.927643 -9.927367 -9.925957 -9.922407 -9.919972 -9.917941 -9.916806 -9.916007 -9.915657 -9.915556 -9.915473 -9.915131 -9.909880 -0.864808 -0.816036 -0.785953 -0.763934 -0.742632 -0.713655 -0.701340 -0.686677 -0.669866 -0.655746 -0.597548 -0.587039 -0.577078 -0.565266 -0.547013 -0.519940 -0.486852 -0.477530 -0.470746 -0.460075 -0.442195 -0.428312 -0.419129 -0.406585 -0.396766 -0.390348 -0.384876 -0.382274 -0.370939 -0.361132 -0.357881 -0.355344 -0.354365 -0.329031 -0.324665 -0.321664 -0.311106 -0.302463 -0.291069 -0.280372 -0.260119 -0.243232 -0.237802 -0.215843 -0.202915 -0.188159 -0.106744 -0.071928 -0.053103 -0.048235 -0.021259 -0.008615 0.044721 0.055374 0.086889 0.093011 0.102040 0.109086 0.110734 0.114287 0.119350 0.125281 0.133833 0.140565 0.152595 0.160719 0.165640 0.174327 0.178679 0.192580 0.205954 0.207802 0.212242 0.218392 0.223408 0.229885 0.234456 0.246385 0.250033 0.253072 0.265617 0.267218 0.276876 0.278345 0.282100 0.291352 0.291680 0.304957 0.305109 0.320754 0.323549 0.329384 0.332034 0.335095 0.337891 0.339973 0.340736 0.349885 0.352009 0.363693 0.367817 0.369060 0.374594 0.378758 0.380644 0.381744 0.391085 0.398151 0.403507 0.404353 0.408946 0.419246 0.432204 0.435641 0.438590 0.444305 0.457155 0.462622 0.473033 0.479737 0.486860 0.506215 0.510520 0.525204 0.531309 0.536342 0.558622 0.565305 0.586142 0.589046 0.600769 0.607007 0.609442 0.616726 0.629894 0.634021 0.647151 0.664980 0.681651 0.690016 0.695032 0.696524 0.715143 0.745527 0.780179 0.802610 0.831808 0.839803 0.871220 0.889018 0.903646 0.922166 0.945067 0.947136 0.962619 0.971486 0.981693 0.983835 0.993849 1.002291 1.015197 1.032214 1.047488 1.102843 1.113742 1.131171 1.152171 1.168237 1.171543 1.191071 1.203337 1.243228 1.246862 1.263427 1.294057 1.336677 1.377472 1.397322 1.414744 1.439048 1.487979 1.511516 22.231310 22.439631 22.490574 22.507125 22.534596 22.564368 22.585176 22.623798 22.636512 22.641810 22.675278 22.697044 22.722419 22.749332 22.752325 22.763669 22.783942 22.791126 22.825436 31.549897 22.046133 15.953198 15.955368 15.953420 15.953438 15.952778 15.952584 15.952938 15.951661 15.951067 15.953800 15.954135 15.952559 15.955332 15.954887 15.953827 15.953641 15.954613 15.954207 15.953730 1.780850 1.513567 1.534583 1.523679 1.602376 1.611937 1.636797 1.656970 1.702122 1.675677 1.590276 1.599829 1.436145 1.480084 1.504185 1.570983 1.162975 1.497508 1.195731 1.527927 1.316006 1.311644 1.336450 1.319809 1.389810 1.327354 0.916746 1.465779 1.418450 1.354025 1.469298 0.983213 1.369855 1.493157 1.050010 1.439660 1.015767 1.581860 1.543134 1.154192 1.122960 1.200525 1.185570 1.238613 1.894103 1.310792 1.472123 1.430854 1.475483 1.466212 1.496501 1.598675 1.603573 1.729399 1.253924 1.145678 1.214260 1.826634 1.213982 1.250795 1.137599 1.191279 1.232976 1.310307 1.474746 1.322536 1.980702 1.250060 1.294138 1.360677 1.326444 1.577891 1.282767 1.273607 1.194794 1.280515 1.067898 1.281744 1.525170 1.366332 1.300440 1.426904 1.370743 1.723810 1.321749 1.833010 1.321676 1.428675 1.543056 1.607458 1.925730 1.365965 2.034091 1.443812 1.859351 1.859374 1.437935 2.296569 2.099151 1.790435 1.855353 1.671348 1.498413 1.844875 1.787677 1.440670 1.961751 2.174954 1.464535 2.342999 2.034089 2.242398 1.496185 1.496588 1.942734 2.588393 2.554094 1.506956 1.520799 1.916643 2.402120 2.067413 1.553240 2.202406 1.559544 2.690618 2.002767 2.379276 1.599593 2.701213 2.543447 2.737047 2.784449 2.487009 2.788987 1.715862 2.751674 2.680081 2.973156 3.259691 1.869231 2.141907 2.540936 2.259970 2.211893 2.136782 2.242498 2.356311 2.541648 2.508169 2.486574 2.631620 2.718747 2.952733 2.834282 2.722096 2.873719 2.812178 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|30 H 1S|2S|31 H 1S|2S 1.15980 0.83026 0.89016 0.76364 0.93899 1.14147 0.82926 -0.05945 0.23306 0.28706 1.17429 0.81364 0.74509 0.51844 0.92117 0.91712 0.78282 -0.09130 -0.03708 0.21676 1.17428 0.81364 0.74665 0.49760 0.92282 0.92114 0.78149 -0.10481 -0.07827 0.22317 1.17432 0.81373 0.74920 0.47898 0.91572 0.91929 0.77504 -0.17062 -0.18572 0.21902 1.17432 0.81376 0.75193 0.44564 0.93277 0.91165 0.77263 -0.10877 -0.42246 0.20755 1.17434 0.81373 0.74952 0.49115 0.91739 0.91419 0.77114 -0.08082 -0.13619 0.21821 1.17436 0.81383 0.75823 0.42186 0.93093 0.92029 0.75277 -0.19793 -0.25955 0.20359 1.17434 0.81375 0.75248 0.46479 0.92678 0.91516 0.76875 -0.09335 -0.38719 0.20666 1.17437 0.81379 0.76268 0.41532 0.88063 0.92804 0.77343 0.03798 0.07505 0.21783 1.17434 0.81384 0.74609 0.62329 0.92686 0.93500 0.75722 0.34323 0.23800 0.25658 1.17436 0.81397 0.74962 0.56578 0.94034 0.92239 0.75582 0.15946 0.08825 0.24772 1.17439 0.81394 0.75220 0.57354 0.93088 0.93223 0.74627 0.16172 0.15910 0.24569 1.17437 0.81398 0.74919 0.57245 0.94023 0.91484 0.76145 0.19399 0.10120 0.24817 1.17439 0.81397 0.75306 0.56065 0.92490 0.94028 0.74496 0.05330 0.17256 0.22960 1.17436 0.81399 0.75093 0.54717 0.92176 0.93760 0.75944 0.02145 0.17564 0.24602 1.17435 0.81399 0.74896 0.56121 0.92462 0.93093 0.76703 0.05991 0.13352 0.25731 1.17437 0.81397 0.75247 0.56364 0.91394 0.94416 0.75577 0.08155 0.20624 0.25016 1.17443 0.81414 0.76819 0.50463 0.94045 0.89367 0.74685 0.15349 0.15599 0.22677 1.17441 0.81410 0.75403 0.54075 0.93122 0.92304 0.74889 0.06559 0.05772 0.24548 1.17441 0.81413 0.75386 0.54160 0.94337 0.91208 0.75173 0.14111 -0.02633 0.24393 0.51515 0.23634 0.51852 0.25334 0.51560 0.23916 0.51460 0.24445 0.51185 0.22839 0.51884 0.25459 0.51368 0.24986 0.51640 0.23707 0.51674 0.24503 0.51571 0.25382 0.51571 0.25212 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 N 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 -0.014228 0.039056 0.102291 0.311041 0.520992 0.167333 0.481616 0.457824 -0.079122 -0.814450 -0.417708 -0.489956 -0.469870 -0.367669 -0.348374 -0.371834 -0.456274 -0.378605 -0.255229 -0.249869 0.248509 0.228145 0.245244 0.240948 0.259757 0.226569 0.236459 0.246531 0.238229 0.230471 0.232172 0.00000 8.23500085e-01 9.43002843e-01 -2.46398389e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0931 2.3969 0.0000 3.1822 -100.2375 -101.7125 -122.1567 -10.4410 -0.0001 -0.0001 7.7981 6.3231 -14.1211 -10.4410 -0.0001 -0.0001 26.8100 18.0635 -0.0025 28.0639 38.7549 -0.0004 -7.1502 -2.0900 -0.0010 -0.0006 -4785.1624 -1598.5858 -136.2204 -153.7966 0.0036 -66.9978 0.0028 0.0079 0.0047 -1168.8721 -1039.9213 -356.4456 0.0007 0.0029 11.0382 0 -784.3650125 1.89E-9 1.746E-4 5.7976751,4.7010415,-10.4987167,-7.76263,-0.0000449,-0.0000757 C01 [X(C19H11N1)] 0.8235001 0.9430028 -0.0000025 @ -0.000162736 0.000122251 -0.000000933 0.000371836 0.000120500 -0.000000914 -0.000597902 -0.000411684 -0.000000268 -0.000101555 0.000273658 0.000001036 -0.000331868 -0.000350896 0.000000670 -0.000063542 0.000429389 -0.000003259 -0.000020895 -0.000287649 0.000000282 0.000014898 -0.000547781 0.000002216 0.000486526 0.000549865 -0.000000539 0.000105034 0.000227868 -0.000001174 0.000022466 -0.000224868 0.000000645 0.000220466 0.000094536 0.000000309 -0.000213571 -0.000032445 0.000000017 -0.000158533 -0.000043857 0.000000331 0.000110848 -0.000008935 0.000001393 0.000304514 0.000337792 -0.000000760 -0.000112263 0.000186948 0.000000298 0.000072131 -0.000251717 0.000002992 0.000010415 -0.000049908 -0.000000139 0.000031236 0.000028894 -0.000000254 0.000008924 -0.000064216 0.000000153 -0.000115050 0.000084807 -0.000000239 -0.000024138 -0.000052025 -0.000000130 0.000021907 -0.000030526 0.000000049 -0.000061559 0.000029807 -0.000000064 0.000119230 0.000071979 -0.000000050 -0.000030441 -0.000139136 -0.000000326 0.000022747 -0.000043741 -0.000000289 0.000081496 -0.000052310 -0.000000937 0.000022087 0.000094396 -0.000000276 -0.000032710 -0.000060997 0.000000162 242.20999999999987 AuxInfo=1/0/N:20,19,17,15,13,12,11,14,16,18,10,7,8,5,6,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s3;s5s8;s4;s5;s7s12;s9s11;s6;s7;s8;s1s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000009110 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C19H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:20,19,17,15,13,12,11,14,16,18,10,7,8,5,6,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s3;s5s8;s4;s5;s7s12;s9s11;s6;s7;s8;s1s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3658.inp" -scrdir="/scratch/" chk=000009110-Freq.chk nprocshared=8 mem=21GB #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 000009110 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000618 0.000178 0.003988 0.000867 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.527426e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.7935828691 222 524 222 66 66 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 31 31 31 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,17,15,13,12,11,14,16,18,10,7,8,5,6,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s3;s5s8;s4;s5;s7s12;s9s11;s6;s7;s8;s1s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.779797 0.000000 2.481668 1.435310 0.000000 4.274227 1.433800 2.489166 0.000000 4.970374 1.453830 2.488844 2.509382 0.000000 5.728664 2.493815 3.812328 1.454440 2.889955 0.000000 2.883087 2.503882 1.441656 3.813017 2.881759 4.997656 0.000000 6.555854 2.863111 4.298148 2.504794 2.471420 1.452273 5.173419 0.000000 1.382208 2.498697 1.442075 2.892783 3.816959 4.347115 2.477833 5.198300 0.000000 6.216529 2.465038 3.766145 2.871711 1.402754 2.494265 4.284492 1.428127 4.963321 0.000000 3.703111 2.465747 2.835808 1.443768 3.809761 2.542828 4.277186 3.848329 2.459852 4.314215 0.000000 5.154144 2.502551 2.850448 3.822110 1.452235 4.341875 2.459442 3.809628 4.291997 2.495023 4.967233 0.000000 4.333294 2.881175 2.490303 4.314972 2.473698 5.184302 1.450654 4.945095 3.800881 3.755989 5.153782 1.380187 0.000000 2.428940 2.852367 2.472682 2.476701 4.306066 3.814733 3.784699 4.981073 1.439231 5.151098 1.387783 5.154991 4.962984 0.000000 6.621575 3.826942 5.026025 2.538076 4.321006 1.432667 6.311000 2.471729 5.277267 3.783001 3.015220 5.773220 6.598525 4.402876 0.000000 2.455391 3.773181 2.446527 4.935189 4.297580 6.237896 1.416765 6.545222 2.787920 5.700088 5.076008 3.771786 2.525034 4.227112 7.472519 0.000000 7.971482 4.299070 5.734070 3.816363 3.779252 2.494559 6.573789 1.435959 6.604443 2.487263 5.036334 4.982068 6.222939 6.273036 2.829317 7.959712 0.000000 1.360415 4.220179 2.785688 5.068799 5.114394 6.490864 2.447946 7.083278 2.339323 6.477404 4.798973 4.906182 3.802882 3.657288 7.552801 1.416753 8.519236 0.000000 7.993907 4.962150 6.264838 3.814649 5.149862 2.469108 7.465481 2.842860 6.636370 4.270978 4.413232 6.571410 7.566440 5.800714 1.398282 8.700863 2.441838 8.878196 0.000000 8.597991 5.158827 6.569499 4.324338 4.935119 2.870393 7.583729 2.464145 7.215986 3.765555 5.267257 6.240503 7.408501 6.617376 2.455030 8.920806 1.394499 9.313830 1.429665 0.000000 7.131277 3.462788 4.651597 3.969082 2.165961 3.481788 4.923375 2.180426 5.937366 1.097399 5.411579 2.724487 4.099599 6.221596 4.650521 6.328145 2.700936 7.253717 4.892704 4.091425 0.000000 4.565664 3.459578 3.929601 2.199463 4.701218 2.781040 5.370837 4.220860 3.441025 4.973736 1.093878 5.952493 6.225077 2.137744 2.690461 6.136074 5.189049 5.756599 4.034143 5.124550 6.056618 0.000000 6.228906 3.485582 3.946940 4.696574 2.192524 4.966684 3.458520 4.140718 5.388620 2.716049 5.940343 1.096666 2.153067 6.222270 6.366349 4.672992 5.081323 5.897659 6.981304 6.431575 2.483502 6.877207 0.000000 4.969651 3.977001 3.476528 5.410799 3.471287 6.256347 2.197518 5.923970 4.671906 4.649392 6.217674 2.157041 1.095953 5.930082 7.677366 2.764992 7.136523 4.171497 8.609347 8.375369 4.809406 7.296922 2.494135 0.000000 2.619764 3.946149 3.451781 3.476296 5.399681 4.712192 4.646214 5.969595 2.171859 6.225867 2.171977 6.213250 5.921823 1.094045 5.072755 4.834143 7.202562 3.973498 6.457991 7.414138 7.303109 2.483981 7.290125 6.834187 0.000000 6.396280 4.205538 5.188347 2.783998 4.988920 2.193152 6.572608 3.470249 5.134355 4.679388 2.693753 6.420200 7.076530 4.024775 1.094020 7.595198 3.923019 7.469497 2.149970 3.438175 5.622324 2.006726 7.128380 8.171440 4.490277 0.000000 3.428437 4.680761 3.451458 5.929948 4.967900 7.172467 2.186248 7.339565 3.882173 6.355566 6.155426 4.154159 2.783641 5.321387 8.456354 1.095337 8.721725 2.181828 9.641571 9.764548 6.845068 7.222340 4.878329 2.572830 5.901406 8.634940 0.000000 8.679922 4.918178 6.326374 4.686120 4.099081 3.480665 6.977820 2.183961 7.342966 2.699305 5.993000 5.071033 6.404936 7.162798 3.925798 8.390847 1.096523 9.095785 3.442017 2.166672 2.447400 6.230691 4.930702 7.208899 8.137836 5.019540 9.052567 0.000000 2.083838 5.315956 3.881900 6.127356 6.191515 7.560982 3.443873 8.178936 3.315754 7.563392 5.748032 5.894028 4.702074 4.510882 8.582526 2.183638 9.614863 1.096477 9.924864 10.396061 8.317408 6.645152 6.840049 4.893338 4.623444 8.438533 2.515125 10.190248 0.000000 8.736749 5.940331 7.183213 4.698576 6.221889 3.458046 8.440472 3.938392 7.413181 5.366503 5.061715 7.652200 8.615321 6.435009 2.163083 9.629367 3.430775 9.707083 1.095537 2.190008 5.969766 4.475124 8.076494 9.669249 6.957602 2.468839 10.600893 4.344163 10.726417 0.000000 9.693247 6.227176 7.646227 5.419626 5.906049 3.965611 8.622652 3.459009 8.311214 4.651224 6.338102 7.146175 8.368522 7.697786 3.442414 9.976008 2.166090 10.399811 2.191824 1.095292 4.790339 6.132645 7.226447 9.298662 8.470792 4.332887 10.795738 2.504263 11.484222 2.518200 0.000000 C19H11N 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 0 242.20999999999987 AuxInfo=1/0/N:20,19,17,15,13,12,11,14,16,18,10,7,8,5,6,4,9,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s6;s1s3;s5s8;s4;s5;s7s12;s9s11;s6;s7;s8;s1s16;s15;s17s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8322822 0.2522082 0.1935549 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= 10153 NPrTT= 53103 LenC2= 9141 LenP2D= 30764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.178041693047 -784.246058568140 -0.068016875092 -784.355934983093 -0.109876414953 -784.356172823316 -0.000237840223 -784.364554997707 -0.008382174391 -784.365097491443 -0.000542493736 -784.365110453416 -0.000012961973 -784.365122305171 -0.000011851756 -784.365031358852 0.000090946319 -784.365030855285 0.000000503567 -784.365031570141 -0.000000714856 -784.365031588652 -0.000000018511 -784.365031617525 -0.000000028874 -784.365031618426 -0.000000000900 -784.365031618472 -0.000000000046 -784.365031618465 0.000000000007 -784.365031618 16 7.803524892091e+02 -4.506277334617e+03 1.598766230920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 2818572288 MDV= 2512034472 LenX= 2512034472 LenY= 2511984747 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921880. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.07D-14 1.04D-09 XBig12= 2.20D+03 3.53D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.07D-14 1.04D-09 XBig12= 4.46D+02 5.37D+00. 93 vectors produced by pass 2 Test12= 1.07D-14 1.04D-09 XBig12= 4.66D+00 1.90D-01. 93 vectors produced by pass 3 Test12= 1.07D-14 1.04D-09 XBig12= 2.42D-03 4.78D-03. 84 vectors produced by pass 4 Test12= 1.07D-14 1.04D-09 XBig12= 3.21D-07 4.67D-05. 19 vectors produced by pass 5 Test12= 1.07D-14 1.04D-09 XBig12= 5.20D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.04D-09 XBig12= 1.01D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 477 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.619 -1.159 230.542 -0.001 0.001 77.973 1044.099 -53.949 568.165 -0.003 0.002 120.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1816S 2017-04-16T21:25:25.000+02:00 -13.99568 -9.94415 -9.93584 -9.93408 -9.92981 -9.92910 -9.92881 -9.92765 -9.92737 -9.92596 -9.92241 -9.91997 -9.91794 -9.91681 -9.91601 -9.91566 -9.91556 -9.91547 -9.91513 -9.90988 -0.86481 -0.81604 -0.78595 -0.76394 -0.74263 -0.71366 -0.70134 -0.68668 -0.66987 -0.65575 -0.59755 -0.58704 -0.57708 -0.56527 -0.54701 -0.51994 -0.48685 -0.47753 -0.47075 -0.46008 -0.44220 -0.42831 -0.41913 -0.40659 -0.39677 -0.39035 -0.38488 -0.38227 -0.37094 -0.36113 -0.35788 -0.35535 -0.35437 -0.32903 -0.32467 -0.32167 -0.31111 -0.30246 -0.29107 -0.28037 -0.26012 -0.24323 -0.23780 -0.21584 -0.20292 -0.18816 -0.10674 -0.07193 -0.05310 -0.04824 -0.02126 -0.00862 0.04472 0.05537 0.08689 0.09301 0.10204 0.10909 0.11073 0.11429 0.11935 0.12528 0.13383 0.14056 0.15259 0.16072 0.16564 0.17432 0.17868 0.19258 0.20594 0.20780 0.21223 0.21838 0.22340 0.22988 0.23445 0.24637 0.25002 0.25307 0.26561 0.26722 0.27687 0.27834 0.28210 0.29135 0.29167 0.30495 0.30511 0.32075 0.32354 0.32938 0.33203 0.33509 0.33789 0.33997 0.34073 0.34988 0.35201 0.36369 0.36781 0.36906 0.37459 0.37875 0.38064 0.38174 0.39108 0.39815 0.40351 0.40435 0.40894 0.41924 0.43220 0.43564 0.43858 0.44430 0.45715 0.46262 0.47303 0.47974 0.48686 0.50622 0.51052 0.52520 0.53131 0.53634 0.55862 0.56530 0.58614 0.58904 0.60077 0.60700 0.60944 0.61672 0.62989 0.63402 0.64715 0.66498 0.68165 0.69001 0.69503 0.69652 0.71514 0.74553 0.78018 0.80261 0.83181 0.83981 0.87122 0.88902 0.90365 0.92216 0.94507 0.94714 0.96262 0.97148 0.98169 0.98383 0.99385 1.00229 1.01520 1.03221 1.04749 1.10284 1.11373 1.13116 1.15217 1.16823 1.17154 1.19107 1.20333 1.24323 1.24686 1.26342 1.29406 1.33667 1.37747 1.39732 1.41474 1.43905 1.48798 1.51151 22.23131 22.43963 22.49057 22.50712 22.53459 22.56437 22.58517 22.62380 22.63651 22.64181 22.67528 22.69704 22.72242 22.74933 22.75232 22.76367 22.78394 22.79112 22.82543 31.54989 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 N 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 -0.014216 0.039070 0.102311 0.311053 0.520984 0.167337 0.481609 0.457796 -0.079159 -0.814468 -0.417701 -0.489962 -0.469860 -0.367670 -0.348372 -0.371825 -0.456274 -0.378609 -0.255229 -0.249866 0.248512 0.228146 0.245247 0.240951 0.259758 0.226571 0.236458 0.246533 0.238229 0.230473 0.232172 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 N C C C C C C C C C C C C C C C C C C C -0.014216 0.039070 0.102311 0.311053 0.520984 0.167337 0.481609 0.457796 -0.079159 -0.565956 -0.189555 -0.244715 -0.228909 -0.107912 -0.121801 -0.135367 -0.209740 -0.140380 -0.024756 -0.017693 0.00000 -8.16808103e-01 9.48815653e-01 3.14719133e-06 4.15618765e+02 -1.15853451e+00 2.30542437e+02 -8.88889852e-04 7.69820866e-04 7.79727661e+01 -0.0011 0.0004 0.0014 2.0977 8.3430 16.4543 64.7274 90.3908 156.4237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.7223 90.3825 156.4232 185.6825 211.2369 213.9271 284.6969 305.3200 329.7790 378.3831 394.7180 453.2813 459.7830 473.6577 508.0894 510.1630 519.1741 522.3214 556.0892 564.0958 574.9028 606.9511 632.3455 692.7948 698.9737 724.0359 752.8883 760.5982 778.2820 807.0070 808.9437 841.1287 851.9801 855.0667 868.7661 878.2969 886.3933 939.9794 961.7897 962.7447 965.5084 986.5334 991.3885 995.0182 1019.6672 1035.3425 1072.6453 1122.9622 1123.9405 1146.6956 1177.8115 1182.1334 1209.7392 1231.6537 1255.1817 1261.3035 1287.0387 1312.8731 1324.3922 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