Gaussian 09 GINC-KIMIK2064 CBGUSER 000145741 EM64L-G09RevD.01 21-Jul-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 232.19529999999992 0 1 AuxInfo=1/0/N:15,16,18,19,14,17,8,9,13,10,11,7,3,4,12,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s5;s3;s6;s8;s9s10;s2s7;s2s4;s7;s10;s11;s12;s14;s17s18;s1;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29464.inp" -scrdir="/scratch/" chk=000145741.chk nprocshared=4 mem=3GB #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 000145741 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 14 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (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 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 5 6 20 12 13 4 6 8 5 13 7 9 12 14 10 21 11 22 11 15 16 17 23 18 24 25 26 27 28 29 30 19 31 19 32 33 1.377 1.3746 1.0105 1.3452 1.3559 1.4299 1.3941 1.4107 1.3936 1.3964 1.4112 1.3994 1.4082 1.4099 1.3995 1.0867 1.3974 1.0855 1.3928 1.4949 1.4953 1.3914 1.0837 1.3903 1.0862 1.0949 1.0949 1.0957 1.0957 1.0948 1.0948 1.3998 1.0887 1.3916 1.0858 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 12 4 4 6 3 3 5 1 1 4 1 1 3 5 5 12 3 3 10 6 6 11 8 8 11 9 9 10 2 2 7 2 2 4 7 7 18 10 10 10 25 25 26 11 11 11 28 28 29 12 12 19 14 14 19 17 17 18 1 1 1 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 20 20 13 6 8 8 5 13 13 4 7 7 3 9 9 12 14 14 10 21 21 11 22 22 11 15 15 10 16 16 7 17 17 4 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 19 32 32 18 33 33 111.0085 124.6859 124.3057 120.729 107.2967 134.1329 118.5704 107.6843 134.1064 118.2093 106.8583 131.3256 121.8161 107.1522 130.0628 122.785 115.7646 122.4343 121.8012 119.337 119.7753 120.8877 117.5998 120.5903 121.81 120.728 118.5312 120.7408 120.9798 118.4079 120.6123 122.6521 120.2392 117.1087 120.829 116.0093 123.1618 119.4002 121.3935 119.2063 110.6476 110.6466 111.761 109.4849 107.0814 107.0833 111.7342 110.6546 110.6494 107.0806 107.0871 109.4993 121.7475 119.7729 118.4796 119.6226 120.2064 120.171 120.3198 119.7605 119.9197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 20 5 5 20 20 13 13 12 12 6 6 8 8 4 4 8 8 4 4 6 6 3 3 13 13 3 3 5 5 1 1 4 4 1 1 3 3 5 5 14 14 5 5 12 12 3 3 21 21 6 6 22 22 8 8 15 15 8 8 8 11 11 11 9 9 9 10 10 10 2 2 7 7 7 7 24 24 12 12 31 31 14 14 32 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 5 6 6 6 6 12 12 13 13 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 13 13 13 13 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 7 4 7 3 9 3 9 7 17 4 23 5 13 5 13 1 9 1 9 10 21 10 21 1 7 1 7 2 23 2 23 12 14 12 14 11 22 11 22 2 17 2 17 18 24 18 24 11 15 11 15 10 16 10 16 9 16 9 16 25 26 27 25 26 27 28 29 30 28 29 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 -0.0043 -179.9838 179.9957 0.0162 0.0086 179.9786 -179.9914 -0.0214 -0.0102 179.9855 0.0195 -179.9887 0.0068 179.9945 -179.973 0.0148 -0.0093 -179.982 179.9742 0.0015 -179.9903 -0.0138 0.0317 -179.9918 -0.0016 179.9802 -179.9916 -0.0098 -179.9963 0.0126 -0.0096 179.9993 179.9952 -0.004 0.0183 -179.9809 -179.9948 0.0173 -0.0289 179.9832 -0.0085 179.9957 179.9907 -0.0051 -179.9912 -0.0008 0.0097 -179.9999 -0.0374 179.9849 179.9864 0.0087 0.0233 -179.9902 -179.989 -0.0025 0.0094 -179.9768 179.9866 0.0004 119.1936 -119.2788 -0.0417 -60.7841 60.7435 179.9806 0.0241 119.2455 -119.2021 -179.9894 -60.768 60.7844 -179.986 0.0046 0.0099 -179.9995 -0.0188 179.9981 179.9906 0.0075 -0.0196 179.9968 179.9898 0.0061 0.0237 -179.9926 -179.9932 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 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= 52444 LenC2= 8943 LenP2D= 29559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.05D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00828 0.00833 0.01602 0.01634 0.01889 0.01950 0.01987 0.02000 0.02009 0.02012 0.02019 0.02041 0.02061 0.02070 0.02096 0.02101 0.02109 0.02114 0.02133 0.02146 0.02152 0.02161 0.02179 0.02187 0.02209 0.02276 0.07154 0.07156 0.07181 0.07182 0.12841 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16074 0.16311 0.21170 0.22186 0.22684 0.23182 0.23676 0.24018 0.24639 0.24888 0.25000 0.25000 0.25008 0.25188 0.25514 0.32887 0.33026 0.34162 0.34202 0.34253 0.34258 0.34266 0.34348 0.34969 0.35194 0.35241 0.35261 0.35321 0.35363 0.35535 0.38094 0.38543 0.39123 0.41207 0.41415 0.41811 0.42930 0.44298 0.44685 0.45069 0.45752 0.45803 0.45908 0.46355 0.46706 0.46893 0.47550 0.48522 0.49232 0.50978 0.52507 RFO step: Lambda=-3.46173442D-06. 1 2 0.00048736 0.00000041 0.00000029 0.00000008 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 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 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 2.63847 2.66592 1.92249 2.64176 2.54410 2.75159 2.71111 2.67338 2.69675 2.69710 2.70332 2.66074 2.74934 2.70116 2.66850 2.07119 2.67186 2.07140 2.72305 2.87148 2.86959 2.70166 2.07322 2.64450 2.07434 2.09264 2.09263 2.08480 2.08504 2.09242 2.09243 2.64423 2.06826 2.70022 2.07031 2.07041 1.90750 2.19266 2.18303 2.06390 1.86141 2.34912 2.07265 1.87111 2.34727 2.06480 1.89614 2.27105 2.11599 1.88862 2.26756 2.12701 2.00942 2.18787 2.08590 2.10014 2.09951 2.08354 2.07373 2.11827 2.09119 2.09434 2.09323 2.09561 2.09850 2.08848 2.09620 2.16169 2.05394 2.06755 2.15057 2.02883 2.10379 2.10280 2.09600 2.08438 1.95047 1.95050 1.93869 1.86085 1.87968 1.87968 1.94307 1.94768 1.94767 1.88114 1.88114 1.85919 2.11126 2.04576 2.12616 2.09857 2.09467 2.08995 2.10029 2.09443 2.08846 -0.00003 3.14156 -3.14150 0.00009 0.00004 -3.14157 3.14152 -0.00009 -0.00001 3.14159 0.00002 3.14159 0.00002 -3.14157 -3.14158 0.00001 -0.00004 3.14157 3.14156 -0.00001 -3.14153 -0.00002 0.00004 3.14156 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00002 -3.14158 -3.14158 -0.00001 0.00001 3.14158 3.14159 0.00004 -0.00002 -3.14158 0.00000 3.14158 -3.14158 0.00000 -3.14157 0.00001 0.00001 3.14159 -0.00004 3.14159 -3.14156 0.00007 0.00003 3.14159 3.14158 -0.00004 0.00001 -3.14156 3.14156 -0.00001 2.09940 -2.09999 -0.00028 -1.04215 1.04164 3.14135 0.00010 2.10276 -2.10255 -3.14152 -1.03886 1.03901 3.14159 0.00000 0.00000 -3.14159 -0.00002 3.14159 3.14158 0.00001 -0.00001 -3.14158 3.14158 0.00000 0.00002 -3.14159 -3.14159 -0.00002 -0.00007 -0.00020 -0.00008 0.00063 -0.00010 -0.00017 -0.00029 0.00014 -0.00040 0.00010 0.00005 0.00012 -0.00079 0.00009 0.00004 -0.00005 -0.00003 -0.00006 -0.00021 -0.00015 -0.00011 -0.00024 -0.00010 -0.00003 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 0.00005 -0.00002 -0.00004 -0.00003 -0.00009 0.00010 -0.00003 -0.00008 -0.00008 0.00005 0.00003 -0.00009 0.00006 -0.00008 0.00002 -0.00011 0.00009 0.00001 -0.00012 0.00004 0.00007 0.00018 -0.00014 -0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00009 -0.00021 0.00030 -0.00004 -0.00003 0.00008 -0.00008 0.00008 0.00000 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0.00003 0.00004 0.00001 -0.00009 0.00002 -0.00007 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00005 -0.00004 -0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00019 0.00036 0.00008 -0.00021 0.00034 0.00006 -0.00005 -0.00033 0.00022 -0.00003 -0.00031 0.00024 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 2.63831 2.66564 1.92231 2.64359 2.54383 2.75114 2.71054 2.67367 2.69569 2.69746 2.70337 2.66092 2.74728 2.70139 2.66853 2.07107 2.67176 2.07125 2.72284 2.87093 2.86915 2.70117 2.07301 2.64434 2.07421 2.09252 2.09252 2.08459 2.08482 2.09232 2.09232 2.64425 2.06821 2.70031 2.07023 2.07015 1.90787 2.19270 2.18262 2.06343 1.86161 2.34932 2.07225 1.87135 2.34701 2.06483 1.89582 2.27146 2.11590 1.88813 2.26775 2.12730 2.01007 2.18782 2.08530 2.10031 2.09929 2.08359 2.07381 2.11818 2.09120 2.09445 2.09325 2.09548 2.09825 2.08867 2.09627 2.16147 2.05275 2.06896 2.15067 2.02875 2.10376 2.10260 2.09623 2.08436 1.95052 1.95053 1.93906 1.86124 1.87923 1.87924 1.94351 1.94781 1.94780 1.88062 1.88062 1.85949 2.11078 2.04487 2.12754 2.09908 2.09456 2.08955 2.09965 2.09555 2.08798 0.00000 -3.14159 -3.14153 0.00006 -0.00001 -3.14159 3.14152 -0.00006 0.00000 -3.14159 -0.00001 -3.14159 -0.00002 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 3.14157 0.00001 -0.00002 -3.14159 0.00001 -3.14158 3.14159 0.00000 3.14159 -0.00002 0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 0.00002 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00003 -3.14155 3.14159 0.00002 -0.00001 3.14157 3.14159 -0.00002 -0.00001 -3.14159 3.14157 -0.00002 2.09921 -2.09963 -0.00020 -1.04236 1.04199 3.14141 0.00005 2.10243 -2.10233 -3.14155 -1.03917 1.03925 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 3.14159 -0.00001 0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000788 0.000105 0.003667 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.105974e-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 R36 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 5 6 20 12 13 4 6 8 5 13 7 9 12 14 10 21 11 22 11 15 16 17 23 18 24 25 26 27 28 29 30 19 31 19 32 33 1.3962 1.4107 1.0173 1.398 1.3463 1.4561 1.4347 1.4147 1.4271 1.4272 1.4305 1.408 1.4549 1.4294 1.4121 1.096 1.4139 1.0961 1.441 1.5195 1.5185 1.4297 1.0971 1.3994 1.0977 1.1074 1.1074 1.1032 1.1034 1.1073 1.1073 1.3993 1.0945 1.4289 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 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 5 5 6 12 4 4 6 3 3 5 1 1 4 1 1 3 5 5 12 3 3 10 6 6 11 8 8 11 9 9 10 2 2 7 2 2 4 7 7 18 10 10 10 25 25 26 11 11 11 28 28 29 12 12 19 14 14 19 17 17 18 1 1 1 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 20 20 13 6 8 8 5 13 13 4 7 7 3 9 9 12 14 14 10 21 21 11 22 22 11 15 15 10 16 16 7 17 17 4 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 19 32 32 18 33 33 109.2918 125.6299 125.0783 118.2526 106.6509 134.5948 118.7543 107.2069 134.4887 118.3044 108.6407 130.1218 121.2375 108.2097 129.9216 121.8686 115.1312 125.3557 119.5132 120.3289 120.293 119.3781 118.8158 121.3681 119.8161 119.9969 119.9332 120.0699 120.2354 119.6609 120.1036 123.856 117.6819 118.4621 123.2184 116.2436 120.538 120.4818 120.0919 119.4263 111.7538 111.7554 111.0785 106.6188 107.6975 107.6977 111.3298 111.5939 111.5932 107.7813 107.7812 106.5238 120.9662 117.2137 121.8201 120.239 120.016 119.745 120.3378 120.0021 119.6602 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 6 6 20 20 5 5 20 20 13 13 12 12 6 6 8 8 4 4 8 8 4 4 6 6 3 3 13 13 3 3 5 5 1 1 4 4 1 1 3 3 5 5 14 14 5 5 12 12 3 3 21 21 6 6 22 22 8 8 15 15 8 8 8 11 11 11 9 9 9 10 10 10 2 2 7 7 7 7 24 24 12 12 31 31 14 14 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 5 5 5 5 6 6 6 6 12 12 13 13 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 13 13 13 13 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 7 4 7 3 9 3 9 7 17 4 23 5 13 5 13 1 9 1 9 10 21 10 21 1 7 1 7 2 23 2 23 12 14 12 14 11 22 11 22 2 17 2 17 18 24 18 24 11 15 11 15 10 16 10 16 9 16 9 16 25 26 27 25 26 27 28 29 30 28 29 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 -0.0015 -180.0016 -179.9949 0.005 0.0024 -179.9988 179.9958 -0.0053 -0.0005 -180.0003 0.0012 -180.0004 0.0014 180.0013 180.0006 0.0005 -0.0023 -180.0013 -180.0017 -0.0006 180.0034 -0.0009 0.0025 -180.0018 0.0 -179.9999 180.0001 0.0002 179.9991 0.0007 -0.001 180.0005 180.0005 -0.0003 0.0003 179.9996 -180.0001 0.0021 -0.0014 -179.9993 -0.0002 -180.0004 -179.9995 0.0003 180.0011 0.0006 0.0003 -180.0002 -0.0024 -180.0001 180.0019 0.0041 0.0015 180.0 179.9994 -0.0022 0.0003 -179.9981 179.9981 -0.0003 120.287 -120.3206 -0.0161 -59.7108 59.6817 179.9861 0.0057 120.4793 -120.4673 -179.9959 -59.5223 59.5311 179.9996 0.0 -0.0002 180.0003 -0.001 -180.0001 179.9995 0.0004 -0.0005 180.0006 -180.001 0.0001 0.0011 180.0 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:15,16,18,19,14,17,8,9,13,10,11,7,3,4,12,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s5;s3;s6;s8;s9s10;s2s7;s2s4;s7;s10;s11;s12;s14;s17s18;s1;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105416 0.000000 2.227814 3.785193 0.000000 2.225217 2.393594 1.429935 0.000000 1.377039 2.750816 2.279845 1.393646 0.000000 1.374559 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3.667097 3.667786 1.408005 5.035930 2.858937 0.000000 4.210540 6.139114 2.452131 3.874410 4.697750 2.818174 6.106342 1.412110 2.475351 0.000000 3.788776 6.695279 2.847027 4.270994 4.674136 2.429123 6.098233 2.470850 1.413889 1.440976 0.000000 3.791968 1.397960 4.225143 2.790158 2.435353 4.663799 1.454890 5.416533 6.066943 6.663330 6.938889 0.000000 3.627272 1.346280 2.658917 1.427245 2.450514 3.734504 2.845851 3.449504 5.048653 4.831390 5.493506 2.355532 0.000000 3.158924 3.796612 4.856338 3.831322 2.540876 4.515944 1.429393 6.263706 5.705117 7.175748 6.935769 2.491746 4.271917 0.000000 5.728118 7.265983 3.842200 5.181271 6.145555 4.337672 7.528776 2.538582 3.863596 1.519521 2.565068 7.955113 5.922628 8.653831 0.000000 5.085187 8.213333 4.365522 5.785965 6.107197 3.821942 7.514011 3.859360 2.535740 2.564632 1.518524 8.424582 7.008899 8.240284 2.963981 0.000000 5.023406 2.419743 5.653538 4.219556 3.747113 6.023869 2.478542 6.839216 7.413824 8.092985 8.343019 1.429655 3.646729 2.840413 9.377361 9.816525 0.000000 4.551798 4.253163 6.112126 4.942644 3.799094 5.889952 2.455786 7.496749 7.101806 8.490298 8.316276 2.856610 5.068515 1.399411 9.944592 9.636107 2.453460 0.000000 5.327912 3.711810 6.446978 5.098450 4.271114 6.532846 2.844094 7.744896 7.855103 8.894833 8.942319 2.461803 4.815771 2.452371 10.268562 10.351794 1.399267 1.428893 0.000000 1.017338 4.978568 3.285032 3.275125 2.153910 2.162126 2.922945 4.552692 2.909503 4.956474 4.286461 4.317485 4.548386 3.039588 6.471014 5.396525 5.380087 4.417620 5.424284 0.000000 4.488399 4.671622 2.183321 2.991218 4.294414 3.452758 5.481238 1.096027 3.954914 2.171141 3.461707 5.562757 3.332591 6.802395 2.732070 4.734061 6.938242 7.932309 7.990533 5.461855 0.000000 2.887606 6.844945 3.482391 4.504312 4.204851 2.188777 5.450203 3.955056 1.096138 3.468286 2.177566 6.639852 5.923181 5.865628 4.740991 2.735312 7.908371 7.257164 8.173839 2.853329 5.051009 0.000000 4.491374 2.079020 3.006530 2.198154 3.453802 4.312352 3.942657 3.342158 5.491078 4.751318 5.668319 3.335251 1.097099 5.367688 5.603616 7.144297 4.498115 6.124371 5.760488 5.464593 2.880312 6.465759 0.000000 2.915368 4.703394 4.982489 4.232469 2.815916 4.325882 2.195788 6.390941 5.326672 7.115513 6.657992 3.490129 4.959916 1.097693 8.628273 7.839985 3.938021 2.161640 3.444578 2.453380 7.077415 5.292100 6.049324 0.000000 6.244396 7.959863 4.500591 5.852751 6.748979 4.856119 8.138986 3.281140 4.225639 2.186893 2.889979 8.614278 6.628744 9.217049 1.107378 2.927606 10.033439 10.523706 10.892165 6.922658 3.507771 4.986226 6.327175 9.137593 0.000000 6.244460 7.960121 4.500751 5.852951 6.749121 4.856157 8.139146 3.281348 4.225546 2.186909 2.889806 8.614493 6.629007 9.217169 1.107373 2.927224 10.033658 10.523842 10.892349 6.922660 3.508064 4.986062 6.327475 9.137669 1.775950 0.000000 6.169158 7.025760 4.040742 5.202597 6.350738 4.849191 7.659040 2.628119 4.649849 2.175288 3.484666 7.883749 5.686418 8.891357 1.103231 4.057264 9.275787 10.111072 10.282619 7.011176 2.354234 5.618032 5.176460 8.998112 1.784984 1.784984 0.000000 5.103656 8.653783 4.880933 6.215490 6.291232 4.031414 7.638938 4.647747 2.627227 3.486573 2.177651 8.693859 7.535066 8.186427 4.057971 1.103355 10.038319 9.583910 10.431567 5.204158 5.613588 2.359341 7.806364 7.649713 3.991166 3.990762 5.144099 0.000000 5.759222 8.693075 4.880492 6.306013 6.718064 4.477728 8.125950 4.218896 3.278273 2.885839 2.183929 8.977455 7.459077 8.893586 2.922879 1.107263 10.376576 10.279942 10.956258 6.104046 4.975835 3.511615 7.509926 8.522652 3.044574 2.472951 3.986448 1.785946 0.000000 5.759141 8.693076 4.880471 6.305994 6.718013 4.477669 8.125900 4.218907 3.278197 2.885887 2.183922 8.977431 7.459081 8.893517 2.922985 1.107264 10.376552 10.279882 10.956216 6.103963 4.975880 3.511515 7.509956 8.522563 2.473431 3.044237 3.986664 1.785946 1.774674 0.000000 5.937140 2.593147 6.262215 4.806143 4.595820 6.816632 3.457759 7.322839 8.222526 8.647959 9.045305 2.161692 3.935656 3.934613 9.837136 10.545389 1.094474 3.458180 2.184207 6.380599 7.264752 8.798628 4.579819 5.032283 10.512174 10.512422 9.618907 10.848045 11.068909 11.068900 0.000000 5.252293 5.348306 7.019511 5.933730 4.700216 6.641793 3.449185 8.423435 7.756340 9.337743 9.040666 3.952102 6.146028 2.166213 10.819437 10.286089 3.440766 1.095559 2.189827 4.929207 8.922898 7.776483 7.209920 2.486766 11.370533 11.370646 11.049476 10.132235 10.948243 10.948173 4.361385 0.000000 6.409815 4.584816 7.528803 6.161891 5.366590 7.627316 3.939660 8.810285 8.944147 9.979102 10.037892 3.453440 5.777854 3.439501 11.340162 11.445133 2.165980 2.188952 1.095614 6.460390 9.014504 9.239866 6.661836 4.340699 11.966259 11.966448 11.325326 11.512246 12.047961 12.047922 2.524244 2.514615 0.000000 1.1819732 0.1942910 0.1672131 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 52444 LenC2= 8889 LenP2D= 29281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.48D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.415327099616 -764.499180639539 -0.083853539923 -764.624339143029 -0.125158503490 -764.127382390751 0.496956752278 -764.653545422998 -0.526163032247 -764.705845180927 -0.052299757929 -764.707395699110 -0.001550518183 -764.707490166543 -0.000094467433 -764.707495323402 -0.000005156860 -764.707504839677 -0.000009516275 -764.707504953137 -0.000000113459 -764.707505173675 -0.000000220538 -764.707505393868 -0.000000220193 -764.707505407297 -0.000000013429 -764.707505407755 -0.000000000459 -764.707505407821 -0.000000000066 -764.707505407833 -0.000000000012 -764.707505408 17 7.622034132224e+02 -4.352257127344e+03 1.537700970413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.39964255e-01 1.49416390e+00 3.35653319e-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 7 7 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 1 1 1 0.019465154 0.032720686 -0.000016647 -0.022766312 -0.048775168 0.000014128 -0.018148167 -0.030228413 0.000020297 -0.009296778 -0.015996219 0.000013479 0.000203777 0.007712200 0.000017120 -0.012674654 0.016042281 0.000036881 -0.018201126 0.031139484 -0.000005477 0.010633715 0.001322554 -0.000061093 0.009578507 0.000802309 -0.000036066 0.005147775 -0.031618028 0.000037457 -0.002304943 0.030157091 0.000004146 0.001808119 0.008898106 -0.000009735 0.029205761 -0.007428876 -0.000022328 0.006904086 0.005553478 -0.000023987 -0.003344329 -0.005247915 -0.000029877 -0.002965537 0.005483461 0.000029058 0.038147722 -0.003103434 0.000024201 -0.006783758 0.021966074 0.000035583 0.008456107 -0.022710757 -0.000035665 0.001615427 0.006555616 -0.000002734 -0.001664320 -0.005963315 0.000003520 -0.002734343 0.006510278 0.000000408 -0.004494371 -0.006733136 0.000000897 -0.004518402 0.005812498 -0.000000578 -0.008207161 0.001382034 0.003553941 -0.008188893 0.001371683 -0.003519887 0.001945030 -0.004466041 -0.000003482 0.001225606 0.004911964 0.000006033 -0.007814985 -0.002587114 -0.003469742 -0.007792177 -0.002565132 0.003436936 -0.001818862 -0.005750587 0.000000835 0.003345904 0.005903785 -0.000000431 0.006036427 -0.001071447 0.000002812 0.048775168 0.012031679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.726148106398 -764.726179641850 -0.000031535452 -764.726161141748 0.000018500102 -764.726185775259 -0.000024633512 -764.726221695602 -0.000035920343 -764.726221996579 -0.000000300977 -764.726221982944 0.000000013635 -764.726222126889 -0.000000143945 -764.726222134611 -0.000000007722 -764.726222134718 -0.000000000107 -764.726222134759 -0.000000000041 -764.726222134771 -0.000000000012 -764.726222135 12 7.608274920429e+02 -4.307647414413e+03 1.516236081266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.053312 -13.985569 -9.954908 -9.947993 -9.936708 -9.932079 -9.925893 -9.917758 -9.915279 -9.912759 -9.912175 -9.912042 -9.911772 -9.909187 -9.908244 -9.904854 -9.902794 -9.895901 -9.892587 -0.910448 -0.852111 -0.781260 -0.769544 -0.732906 -0.713859 -0.691593 -0.677741 -0.673004 -0.629389 -0.621697 -0.591130 -0.565322 -0.551524 -0.544992 -0.520907 -0.498946 -0.481784 -0.451197 -0.443193 -0.427750 -0.423895 -0.403947 -0.398015 -0.392483 -0.384403 -0.383807 -0.383037 -0.370233 -0.356640 -0.354964 -0.346401 -0.344163 -0.339961 -0.319714 -0.310405 -0.304650 -0.303602 -0.300477 -0.291983 -0.258158 -0.240065 -0.218836 -0.195193 -0.192720 -0.187797 -0.071561 -0.060555 -0.026178 -0.013966 -0.002669 0.038670 0.054461 0.078032 0.091098 0.100630 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0.24095 0.51589 0.24500 0.51751 0.23508 0.51760 0.27374 0.50850 0.26748 0.50850 0.26749 0.51223 0.25485 0.51253 0.25830 0.50801 0.26480 0.50801 0.26479 0.51202 0.22768 0.51613 0.25742 0.51551 0.25490 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 N N 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 H H H -0.471342 -0.036027 0.178571 0.201562 0.151147 0.216860 0.339109 -0.611271 -0.592736 0.342156 0.394083 -0.067007 -0.534298 -0.386709 -0.827416 -0.822363 -0.313886 -0.259329 -0.232868 0.313113 0.242633 0.239109 0.247408 0.208657 0.224020 0.224007 0.232921 0.229174 0.227189 0.227193 0.260299 0.226451 0.229587 0.00000 -9.66409161e-01 1.48925238e+00 -5.94841983e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4564 3.7853 -0.0002 4.5125 -94.8875 -100.4068 -117.4260 7.8771 -0.0010 -0.0003 9.3526 3.8333 -13.1859 7.8771 -0.0010 -0.0003 23.8570 32.1958 -0.0441 -7.3172 19.0176 -0.0139 1.0204 -3.7880 -0.0148 0.0014 -6462.2299 -1187.7941 -141.5044 36.0632 0.0179 65.2706 0.0138 0.0361 0.0142 -1374.8312 -1307.6753 -259.5750 0.0016 0.0110 -9.5334 0 -764.7262221 7.775E-9 2.384E-4 6.9534086,2.8499691,-9.8033777,5.8563984,-0.0007409,-0.0002216 C01 [X(C17H14N2)] -0.9664092 1.4892524 -0.0000595 @ -0.000143937 -0.000256868 -0.000003635 -0.000344864 -0.000615171 0.000001283 0.000403131 0.000237279 -0.000000302 0.000006203 0.000588895 0.000002832 -0.000153113 -0.000101889 0.000000372 0.000147439 -0.000149308 0.000003846 0.000237189 -0.001077314 -0.000000396 -0.000171291 -0.000123777 -0.000007159 -0.000166997 0.000087484 -0.000003122 -0.000121546 0.000185377 0.000002529 -0.000116212 -0.000148921 0.000001742 0.000331397 0.001587601 -0.000000161 -0.000005495 -0.000163335 -0.000002092 -0.000052173 0.000213281 -0.000000980 0.000076056 0.000149013 0.000001385 0.000087545 -0.000144931 0.000000024 -0.000225714 -0.000197268 -0.000000111 -0.000078070 -0.000092240 0.000002059 0.000197973 0.000003462 -0.000001767 -0.000043441 -0.000071892 0.000000876 0.000038372 0.000055034 0.000001670 0.000038929 -0.000059289 0.000000899 0.000091712 0.000062067 0.000000581 0.000059170 -0.000036881 0.000000121 0.000069731 -0.000064625 -0.000003092 0.000070545 -0.000064731 0.000001724 -0.000080859 0.000047414 0.000000485 -0.000084896 -0.000054862 0.000000159 0.000052181 0.000080783 0.000004084 0.000051599 0.000080305 -0.000004400 -0.000077910 -0.000019175 0.000000358 -0.000006030 -0.000026871 -0.000000177 -0.000086624 0.000091353 0.000000364 232.19529999999992 AuxInfo=1/0/N:15,16,18,19,14,17,8,9,13,10,11,7,3,4,12,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s5;s3;s6;s8;s9s10;s2s7;s2s4;s7;s10;s11;s12;s14;s17s18;s1;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000145741 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:15,16,18,19,14,17,8,9,13,10,11,7,3,4,12,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s5;s3;s6;s8;s9s10;s2s7;s2s4;s7;s10;s11;s12;s14;s17s18;s1;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29928.inp" -scrdir="/scratch/" chk=000145741-Freq.chk nprocshared=4 mem=3GB #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 000145741 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 14 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (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| 0.001585 0.000239 0.003728 0.000733 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.332667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.8575995898 218 512 218 65 65 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 33 33 33 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 0 232.19529999999992 AuxInfo=1/0/N:15,16,18,19,14,17,8,9,13,10,11,7,3,4,12,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s5;s3;s6;s8;s9s10;s2s7;s2s4;s7;s10;s11;s12;s14;s17s18;s1;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.219121 0.000000 2.305079 3.851307 0.000000 2.293393 2.440243 1.456077 0.000000 1.396217 2.844408 2.320786 1.427060 0.000000 1.410745 4.698029 1.434658 2.318524 2.289350 0.000000 2.563220 2.517374 3.686666 2.490039 1.430538 3.692456 0.000000 3.632022 4.776475 1.414694 2.648394 3.723575 2.451999 5.052345 0.000000 2.553839 6.083340 2.484701 3.667097 3.667786 1.408004 5.035930 2.858937 0.000000 4.210540 6.139115 2.452131 3.874410 4.697750 2.818174 6.106342 1.412110 2.475351 0.000000 3.788776 6.695279 2.847027 4.270994 4.674136 2.429122 6.098233 2.470850 1.413889 1.440977 0.000000 3.791969 1.397959 4.225142 2.790159 2.435353 4.663799 1.454890 5.416533 6.066942 6.663330 6.938889 0.000000 3.627272 1.346280 2.658917 1.427245 2.450514 3.734504 2.845851 3.449504 5.048653 4.831390 5.493506 2.355531 0.000000 3.158924 3.796611 4.856338 3.831322 2.540877 4.515944 1.429393 6.263707 5.705117 7.175748 6.935769 2.491746 4.271917 0.000000 5.728118 7.265984 3.842200 5.181271 6.145555 4.337672 7.528776 2.538582 3.863597 1.519521 2.565069 7.955113 5.922628 8.653832 0.000000 5.085187 8.213333 4.365523 5.785964 6.107197 3.821942 7.514011 3.859360 2.535740 2.564632 1.518524 8.424581 7.008899 8.240285 2.963981 0.000000 5.023406 2.419743 5.653538 4.219556 3.747113 6.023870 2.478542 6.839217 7.413824 8.092985 8.343019 1.429656 3.646730 2.840413 9.377361 9.816525 0.000000 4.551798 4.253162 6.112126 4.942644 3.799095 5.889952 2.455786 7.496750 7.101806 8.490299 8.316276 2.856610 5.068515 1.399411 9.944593 9.636107 2.453460 0.000000 5.327912 3.711809 6.446977 5.098450 4.271114 6.532846 2.844094 7.744896 7.855102 8.894833 8.942318 2.461803 4.815770 2.452371 10.268562 10.351794 1.399266 1.428893 0.000000 1.017337 4.978568 3.285032 3.275125 2.153909 2.162126 2.922945 4.552692 2.909503 4.956474 4.286461 4.317485 4.548386 3.039588 6.471014 5.396525 5.380087 4.417620 5.424283 0.000000 4.488400 4.671623 2.183320 2.991218 4.294413 3.452758 5.481238 1.096027 3.954913 2.171141 3.461706 5.562757 3.332591 6.802395 2.732070 4.734060 6.938242 7.932309 7.990532 5.461855 0.000000 2.887606 6.844945 3.482392 4.504312 4.204851 2.188777 5.450203 3.955056 1.096138 3.468286 2.177566 6.639852 5.923181 5.865629 4.740991 2.735312 7.908372 7.257164 8.173840 2.853329 5.051008 0.000000 4.491374 2.079020 3.006530 2.198154 3.453801 4.312352 3.942657 3.342159 5.491078 4.751318 5.668320 3.335251 1.097099 5.367687 5.603616 7.144297 4.498115 6.124371 5.760487 5.464593 2.880313 6.465760 0.000000 2.915368 4.703394 4.982489 4.232469 2.815916 4.325881 2.195788 6.390941 5.326671 7.115513 6.657992 3.490130 4.959916 1.097693 8.628274 7.839985 3.938022 2.161641 3.444578 2.453379 7.077415 5.292099 6.049324 0.000000 6.244396 7.959863 4.500591 5.852751 6.748978 4.856118 8.138986 3.281139 4.225640 2.186893 2.889979 8.614278 6.628744 9.217048 1.107377 2.927606 10.033439 10.523705 10.892164 6.922658 3.507770 4.986226 6.327174 9.137593 0.000000 6.244460 7.960121 4.500751 5.852951 6.749121 4.856157 8.139146 3.281347 4.225547 2.186909 2.889807 8.614493 6.629007 9.217169 1.107373 2.927225 10.033658 10.523842 10.892349 6.922660 3.508064 4.986062 6.327476 9.137669 1.775950 0.000000 6.169159 7.025761 4.040743 5.202597 6.350738 4.849191 7.659040 2.628119 4.649849 2.175288 3.484667 7.883749 5.686419 8.891357 1.103231 4.057264 9.275787 10.111073 10.282619 7.011177 2.354234 5.618032 5.176460 8.998112 1.784984 1.784984 0.000000 5.103656 8.653783 4.880934 6.215490 6.291233 4.031414 7.638939 4.647747 2.627228 3.486573 2.177651 8.693859 7.535066 8.186428 4.057971 1.103356 10.038320 9.583911 10.431567 5.204159 5.613588 2.359341 7.806365 7.649713 3.991166 3.990763 5.144100 0.000000 5.759222 8.693076 4.880493 6.306013 6.718064 4.477728 8.125951 4.218895 3.278273 2.885838 2.183930 8.977455 7.459077 8.893587 2.922879 1.107263 10.376577 10.279943 10.956258 6.104046 4.975834 3.511615 7.509927 8.522652 3.044574 2.472951 3.986449 1.785946 0.000000 5.759141 8.693077 4.880471 6.305994 6.718013 4.477669 8.125900 4.218907 3.278197 2.885887 2.183922 8.977431 7.459081 8.893517 2.922985 1.107264 10.376552 10.279883 10.956216 6.103964 4.975879 3.511515 7.509956 8.522563 2.473431 3.044237 3.986664 1.785946 1.774673 0.000000 5.937140 2.593147 6.262215 4.806144 4.595820 6.816632 3.457758 7.322839 8.222525 8.647959 9.045304 2.161692 3.935655 3.934613 9.837136 10.545389 1.094474 3.458180 2.184207 6.380599 7.264752 8.798628 4.579818 5.032284 10.512174 10.512421 9.618907 10.848046 11.068909 11.068900 0.000000 5.252293 5.348306 7.019511 5.933730 4.700216 6.641793 3.449185 8.423436 7.756340 9.337744 9.040666 3.952103 6.146029 2.166213 10.819437 10.286089 3.440766 1.095559 2.189828 4.929207 8.922899 7.776484 7.209920 2.486767 11.370533 11.370646 11.049477 10.132236 10.948244 10.948173 4.361386 0.000000 6.409815 4.584815 7.528803 6.161891 5.366590 7.627316 3.939659 8.810285 8.944146 9.979102 10.037892 3.453440 5.777854 3.439501 11.340162 11.445133 2.165980 2.188951 1.095614 6.460389 9.014504 9.239866 6.661836 4.340699 11.966258 11.966447 11.325327 11.512247 12.047961 12.047922 2.524245 2.514615 0.000000 C17H14N2 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 0 232.19529999999992 AuxInfo=1/0/N:15,16,18,19,14,17,8,9,13,10,11,7,3,4,12,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:33NN2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s5;s3;s6;s8;s9s10;s2s7;s2s4;s7;s10;s11;s12;s14;s17s18;s1;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1819732 0.1942909 0.1672131 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= 52444 LenC2= 8889 LenP2D= 29281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.48D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.459638990829 -764.528648601144 -0.069009610315 -764.641078270744 -0.112429669600 -764.233958648897 0.407119621847 -764.686240795074 -0.452282146177 -764.724347527208 -0.038106732134 -764.726102968432 -0.001755441224 -764.726172876976 -0.000069908544 -764.726179816053 -0.000006939077 -764.726221167877 -0.000041351823 -764.726221207480 -0.000000039604 -764.726221515510 -0.000000308029 -764.726221629167 -0.000000113657 -764.726221650476 -0.000000021309 -764.726221651259 -0.000000000783 -764.726221651333 -0.000000000074 -764.726221651361 -0.000000000028 -764.726221651381 -0.000000000020 -764.726221651 18 7.608274945449e+02 -4.307647379360e+03 1.516236063574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.05D+03 1.78D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.57D+02 2.32D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.12D+00 1.09D-01. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 6.04D-04 1.74D-03. 77 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 8.31D-08 2.47D-05. 14 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.19D-11 2.49D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 2.87D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.536 7.169 197.637 0.004 0.003 84.383 697.048 15.340 458.527 0.008 0.008 132.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2222.700S 2017-07-21T13:41:21.000+02:00 -14.05331 -13.98557 -9.95491 -9.94799 -9.93671 -9.93208 -9.92589 -9.91776 -9.91528 -9.91276 -9.91218 -9.91204 -9.91177 -9.90919 -9.90824 -9.90485 -9.90279 -9.89590 -9.89259 -0.91045 -0.85211 -0.78126 -0.76954 -0.73291 -0.71386 -0.69159 -0.67774 -0.67300 -0.62939 -0.62170 -0.59113 -0.56532 -0.55152 -0.54499 -0.52091 -0.49895 -0.48178 -0.45120 -0.44319 -0.42775 -0.42389 -0.40395 -0.39802 -0.39248 -0.38440 -0.38381 -0.38304 -0.37023 -0.35664 -0.35496 -0.34640 -0.34416 -0.33996 -0.31971 -0.31041 -0.30465 -0.30360 -0.30048 -0.29198 -0.25816 -0.24007 -0.21884 -0.19519 -0.19272 -0.18780 -0.07156 -0.06056 -0.02618 -0.01397 -0.00267 0.03867 0.05446 0.07803 0.09110 0.10063 0.11071 0.11246 0.11505 0.12163 0.13173 0.13584 0.13991 0.14145 0.14558 0.14578 0.15239 0.16590 0.16957 0.17468 0.18994 0.19603 0.20185 0.20729 0.21652 0.22096 0.22383 0.23536 0.23724 0.24602 0.25406 0.25830 0.26096 0.26942 0.28152 0.28650 0.28689 0.29044 0.30150 0.30842 0.31483 0.31818 0.32351 0.33407 0.33839 0.34541 0.35381 0.36393 0.36935 0.37446 0.37649 0.38108 0.38238 0.38680 0.38998 0.39037 0.39639 0.40779 0.40879 0.41490 0.42126 0.42384 0.42770 0.44128 0.44552 0.45387 0.47155 0.47414 0.49046 0.49759 0.52266 0.52657 0.53099 0.53863 0.55985 0.56456 0.57851 0.59139 0.59765 0.60123 0.62176 0.62953 0.63825 0.65371 0.66785 0.68877 0.69848 0.70011 0.72796 0.75375 0.76149 0.78988 0.82094 0.83417 0.84669 0.86172 0.87593 0.89942 0.91754 0.93661 0.94909 0.96239 0.98184 0.99900 1.00475 1.00778 1.03400 1.04536 1.05778 1.06247 1.08013 1.10261 1.11945 1.13948 1.14613 1.15309 1.15990 1.18909 1.21275 1.22484 1.22872 1.24803 1.29294 1.32635 1.34384 1.36998 1.40807 1.45663 1.49774 1.52537 22.27478 22.43831 22.50033 22.54635 22.56927 22.58759 22.61750 22.62599 22.63397 22.64931 22.67378 22.68581 22.71940 22.74216 22.76232 22.79505 22.82202 31.51196 31.56766 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 N N 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 H H H -0.471345 -0.036023 0.178570 0.201564 0.151151 0.216867 0.339115 -0.611271 -0.592734 0.342153 0.394093 -0.067024 -0.534303 -0.386704 -0.827421 -0.822362 -0.313882 -0.259333 -0.232868 0.313112 0.242633 0.239108 0.247407 0.208656 0.224021 0.224008 0.232922 0.229173 0.227188 0.227191 0.260299 0.226451 0.229588 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 N N C C C C C C C C C C C C C C C C C -0.158232 -0.036023 0.178570 0.201564 0.151151 0.216867 0.339115 -0.368638 -0.353626 0.342153 0.394093 -0.067024 -0.286896 -0.178048 -0.146471 -0.138809 -0.053583 -0.032882 -0.003280 0.00000 9.59072294e-01 -1.49398117e+00 -5.91869863e-05 3.82535861e+02 7.16943177e+00 1.97636746e+02 4.19808905e-03 3.11128737e-03 8.43827400e+01 -0.0010 0.0001 0.0009 0.7093 1.2042 11.5250 53.2252 80.0187 122.6261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1653 80.0015 122.6246 126.7142 133.2968 160.9463 189.5514 230.3746 252.0060 260.6088 299.3630 327.8160 349.9704 377.2949 416.1566 426.3992 448.3548 485.6305 507.8134 519.2866 527.9784 529.7983 578.5157 593.1349 606.5039 644.8673 667.4413 701.0840 725.7889 762.5172 766.8132 768.5940 801.4496 804.6342 857.2428 865.5410 872.1712 892.3955 896.1608 930.2912 955.7641 991.3262 997.6967 1004.8681 1017.3647 1031.4828 1034.4847 1053.1581 1089.9297 1132.1232 1163.8513 1181.4029 1191.0847 1209.8799 1241.6714 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