Gaussian 09 GINC-KIMIK2020 CBGUSER 000240493 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.22239999999977 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,25,26,13,14,15,16,27,28,11,12,7,8,9,10,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,25.1,26.1,27.1,28.1/rA:42O1O1O1O1NNN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7;s8;;;;;s5;s6;s13s15;s14s16;s13;s14;s15;s16;s19s21;s20s22;s7s13;s8s14;s9s11;s10s12s27;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12075.inp" -scrdir="/scratch/" chk=000240493.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000240493 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 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 26 27 5 6 5 6 15 16 9 25 10 26 27 28 27 39 40 28 41 42 17 19 25 18 20 26 17 21 18 22 29 30 23 31 24 32 23 33 24 34 35 36 37 38 28 1.22 1.22 1.2202 1.2202 1.4816 1.4816 1.3801 1.3068 1.3801 1.3068 1.3278 1.3278 1.3867 1.0138 1.0128 1.3867 1.0138 1.0128 1.4033 1.4075 1.4778 1.4033 1.4075 1.4778 1.4009 1.4034 1.4008 1.4034 1.0963 1.0963 1.3981 1.0943 1.3981 1.0943 1.3956 1.0955 1.3956 1.0955 1.0912 1.0912 1.1031 1.1031 1.5247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 3 2 2 4 9 10 7 8 27 27 39 28 28 41 17 17 19 18 18 20 5 5 17 6 6 18 13 13 15 14 14 16 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 7 7 13 8 8 14 9 9 11 10 10 12 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 15 15 4 16 16 25 26 27 28 39 40 40 41 42 42 19 25 25 20 26 26 17 21 21 18 22 22 15 29 29 16 30 30 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 13 37 37 14 38 38 11 28 28 12 27 27 124.8786 117.5476 117.5738 124.8787 117.5476 117.5736 115.1646 115.16 117.4991 117.4985 119.1793 118.2781 115.314 119.177 118.2759 115.3114 119.5691 118.602 121.8278 119.5653 118.5975 121.8361 119.1682 119.2825 121.5493 119.1682 119.2826 121.5491 119.1335 121.2538 119.6122 119.1358 121.2537 119.61 120.5197 119.4395 120.0408 120.5217 119.4394 120.0389 118.8542 119.9175 121.2283 118.8534 119.9178 121.2287 120.3741 119.8743 119.7516 120.3745 119.8739 119.7516 118.748 125.5884 115.6622 118.756 125.5803 115.6623 129.5094 114.1125 116.2721 129.509 114.1136 116.271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 2 2 4 4 25 9 9 26 10 10 7 7 8 8 39 39 40 40 41 41 42 42 19 19 25 25 17 17 25 25 17 17 19 19 20 20 26 26 18 18 26 26 18 18 20 20 5 5 21 21 5 5 17 17 6 6 22 22 6 6 18 18 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 9 9 11 11 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 15 15 15 15 16 16 16 16 9 25 25 10 26 26 27 27 28 28 27 27 27 27 28 28 28 28 17 17 17 17 19 19 19 19 25 25 25 25 18 18 18 18 20 20 20 20 26 26 26 26 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 28 17 21 17 21 18 22 18 22 27 13 37 28 14 38 11 28 12 27 9 28 9 28 10 27 10 27 15 29 15 29 23 31 23 31 7 37 7 37 16 30 16 30 24 32 24 32 8 38 8 38 13 29 13 29 23 33 23 33 14 30 14 30 24 34 24 34 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 36 10 12 10 12 -179.4535 0.5988 0.6109 -179.3368 -179.4582 0.594 0.6053 -179.3425 174.4237 179.2819 -1.1591 174.4862 179.2932 -1.1496 5.4664 -178.4675 5.4886 -178.4522 -163.2933 20.7112 -14.369 169.6355 -163.3004 20.7109 -14.391 169.6204 0.1291 179.8603 179.7561 -0.5128 -0.0573 179.9823 -179.6718 0.3678 158.4409 -21.1612 -21.941 158.4569 0.1303 179.8635 179.7605 -0.5063 -0.0602 179.977 -179.678 0.3591 158.6939 -20.9067 -21.6847 158.7147 179.9476 0.212 -0.1059 -179.8415 179.9543 -0.0174 0.0079 -179.9638 179.9485 0.2109 -0.1049 -179.8425 179.9528 -0.0188 0.0063 -179.9653 -0.042 179.9744 179.9182 -0.0654 -0.0396 179.9763 179.9231 -0.0611 0.0664 -179.95 -179.9623 0.0213 0.0662 -179.9496 -179.9626 0.0216 137.081 -46.309 -46.3031 130.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 252 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 12191 LenP2D= 37904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.00613 0.00616 0.00781 0.01059 0.01459 0.01543 0.01559 0.01634 0.01634 0.01644 0.01699 0.01724 0.01727 0.01868 0.01868 0.01878 0.02020 0.02023 0.02052 0.02052 0.02060 0.02062 0.02064 0.02064 0.02096 0.02097 0.02111 0.02112 0.02130 0.02132 0.02220 0.02647 0.02713 0.02775 0.02925 0.03510 0.09413 0.09807 0.13691 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16152 0.21990 0.22000 0.22000 0.22067 0.23050 0.23412 0.23477 0.23505 0.23966 0.24902 0.24978 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25014 0.25143 0.26970 0.27493 0.31500 0.33343 0.33350 0.34042 0.34092 0.34159 0.34187 0.34316 0.34318 0.34391 0.34564 0.34674 0.34676 0.34821 0.35442 0.41139 0.41225 0.41663 0.41684 0.43944 0.44696 0.45164 0.45196 0.45264 0.45341 0.45392 0.45512 0.45730 0.45768 0.45992 0.46048 0.46961 0.47895 0.49092 0.49949 0.59061 0.60039 0.64966 0.65342 0.82014 0.95315 0.95356 0.95402 RFO step: Lambda=-1.62078760D-08. 1 2 0.00101616 0.00000038 0.00000012 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.43891 2.43891 2.43988 2.43988 2.80986 2.80986 2.67559 2.49282 2.67559 2.49282 2.53638 2.53638 2.57243 1.93099 1.92543 2.57243 1.93099 1.92543 2.68150 2.69688 2.77253 2.68150 2.69688 2.77253 2.66149 2.66685 2.66149 2.66685 2.06819 2.06819 2.66106 2.06769 2.66106 2.06769 2.67087 2.06528 2.67087 2.06528 2.06866 2.06866 2.08655 2.08655 2.82311 2.16520 2.05866 2.05933 2.16521 2.05865 2.05932 1.97468 1.97468 1.95088 1.95088 2.05532 2.06542 2.16245 2.05532 2.06542 2.16244 2.07453 2.07496 2.13369 2.07453 2.07496 2.13369 2.07082 2.07457 2.13780 2.07082 2.07457 2.13780 2.08020 2.12095 2.08203 2.08020 2.12095 2.08203 2.10801 2.06506 2.11012 2.10801 2.06506 2.11012 2.06032 2.08869 2.13418 2.06032 2.08869 2.13418 2.10552 2.09283 2.08484 2.10552 2.09283 2.08484 2.12425 2.09910 2.05984 2.12425 2.09910 2.05984 2.21787 2.02837 2.03695 2.21787 2.02837 2.03695 -3.14146 0.00013 0.00001 -3.14158 -3.14152 0.00007 0.00010 -3.14150 3.14152 3.14120 -0.00001 -3.14157 3.14123 0.00002 0.00000 3.14153 0.00004 3.14154 3.14145 -0.00008 -0.00002 -3.14155 3.14144 -0.00007 -0.00004 -3.14154 0.00006 -3.14155 3.14158 -0.00003 -0.00004 3.14151 -3.14156 -0.00001 3.14151 -0.00045 -0.00015 3.14106 0.00005 -3.14155 3.14157 -0.00003 -0.00004 3.14151 -3.14156 0.00000 3.14159 -0.00037 -0.00008 3.14114 3.14156 -0.00002 -0.00003 3.14157 3.14158 -0.00001 -0.00001 3.14158 3.14157 -0.00002 -0.00002 3.14157 3.14158 -0.00002 -0.00001 3.14157 0.00000 3.14159 -3.14155 0.00004 0.00000 -3.14159 -3.14155 0.00004 0.00003 -3.14156 -3.14156 0.00004 0.00002 -3.14156 -3.14156 0.00003 -3.14132 0.00019 0.00021 -3.14146 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00009 0.00056 0.00016 0.00063 -0.00006 -0.00004 0.00001 0.00002 0.00005 0.00008 -0.00002 0.00001 0.00009 0.00055 0.00016 0.00061 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00024 -0.00032 -0.00034 -0.00042 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00002 0.00003 0.00004 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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-0.00002 -0.00002 -0.00002 -0.00036 -0.00026 -0.00028 -0.00019 2.43889 2.43889 2.43987 2.43987 2.80986 2.80986 2.67554 2.49282 2.67554 2.49282 2.53638 2.53638 2.57247 1.93101 1.92546 2.57247 1.93101 1.92546 2.68150 2.69688 2.77250 2.68150 2.69688 2.77250 2.66149 2.66684 2.66149 2.66684 2.06819 2.06819 2.66106 2.06770 2.66106 2.06770 2.67088 2.06528 2.67088 2.06528 2.06866 2.06866 2.08656 2.08656 2.82315 2.16524 2.05863 2.05931 2.16524 2.05863 2.05931 1.97470 1.97470 1.95086 1.95086 2.05531 2.06542 2.16245 2.05531 2.06542 2.16245 2.07453 2.07497 2.13369 2.07453 2.07497 2.13369 2.07082 2.07456 2.13780 2.07082 2.07456 2.13780 2.08020 2.12096 2.08203 2.08020 2.12096 2.08203 2.10801 2.06506 2.11012 2.10801 2.06506 2.11012 2.06031 2.08869 2.13418 2.06031 2.08869 2.13418 2.10552 2.09283 2.08484 2.10552 2.09283 2.08484 2.12420 2.09912 2.05986 2.12420 2.09912 2.05986 2.21787 2.02834 2.03697 2.21787 2.02834 2.03697 -3.14155 0.00004 0.00002 -3.14157 -3.14156 0.00004 0.00005 -3.14154 3.14153 -3.14139 -0.00006 -3.14157 -3.14138 -0.00003 -0.00008 3.14154 -0.00004 3.14157 3.14152 -0.00010 0.00002 3.14159 3.14152 -0.00009 0.00001 3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14157 -3.14158 -0.00001 3.14140 0.00006 -0.00021 -3.14155 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14158 0.00000 3.14148 0.00013 -0.00012 -3.14148 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00001 3.14159 3.14159 -0.00001 -0.00001 3.14158 0.00000 3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001 3.14150 -0.00008 -0.00007 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003585 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.186159e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 26 27 5 6 5 6 15 16 9 25 10 26 27 28 27 39 40 28 41 42 17 19 25 18 20 26 17 21 18 22 29 30 23 31 24 32 23 33 24 34 35 36 37 38 28 1.2906 1.2906 1.2911 1.2911 1.4869 1.4869 1.4159 1.3191 1.4159 1.3191 1.3422 1.3422 1.3613 1.0218 1.0189 1.3613 1.0218 1.0189 1.419 1.4271 1.4672 1.419 1.4271 1.4672 1.4084 1.4112 1.4084 1.4112 1.0944 1.0944 1.4082 1.0942 1.4082 1.0942 1.4134 1.0929 1.4134 1.0929 1.0947 1.0947 1.1042 1.1042 1.4939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 3 2 2 4 9 10 7 8 27 27 39 28 28 41 17 17 19 18 18 20 5 5 17 6 6 18 13 13 15 14 14 16 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 7 7 13 8 8 14 9 9 11 10 10 12 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 15 15 4 16 16 25 26 27 28 39 40 40 41 42 42 19 25 25 20 26 26 17 21 21 18 22 22 15 29 29 16 30 30 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 13 37 37 14 38 38 11 28 28 12 27 27 124.0569 117.9523 117.9907 124.0572 117.9522 117.9906 113.1408 113.1408 111.777 111.777 117.7612 118.3398 123.899 117.7612 118.3398 123.899 118.8617 118.8866 122.2517 118.8617 118.8866 122.2517 118.6493 118.864 122.4867 118.6492 118.864 122.4868 119.1867 121.5215 119.2918 119.1867 121.5215 119.2918 120.7799 118.319 120.9011 120.7799 118.319 120.9011 118.0474 119.6732 122.2794 118.0474 119.6732 122.2794 120.6375 119.9102 119.4523 120.6375 119.9102 119.4523 121.7105 120.2694 118.0201 121.7104 120.2695 118.0201 127.0745 116.2168 116.7087 127.0745 116.2168 116.7087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 3 3 2 2 4 4 25 9 9 26 10 10 7 7 8 8 39 39 40 40 41 41 42 42 19 19 25 25 17 17 25 25 17 17 19 19 20 20 26 26 18 18 26 26 18 18 20 20 5 5 21 21 5 5 17 17 6 6 22 22 6 6 18 18 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 9 9 11 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 15 15 15 15 16 16 16 16 9 25 25 10 26 26 27 27 28 28 27 27 27 27 28 28 28 28 17 17 17 17 19 19 19 19 25 25 25 25 18 18 18 18 20 20 20 20 26 26 26 26 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 17 21 17 21 18 22 18 22 27 13 37 28 14 38 11 28 12 27 9 28 9 28 10 27 10 27 15 29 15 29 23 31 23 31 7 37 7 37 16 30 16 30 24 32 24 32 8 38 8 38 13 29 13 29 23 33 23 33 14 30 14 30 24 34 24 34 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 36 10 12 10 -179.9924 0.0075 0.0006 -179.9995 -179.996 0.0038 0.0056 -179.9945 179.9958 -180.0227 -0.0007 -179.9989 -180.0207 0.0011 0.0002 179.9964 0.0023 179.9972 179.9919 -0.0043 -0.0013 180.0025 179.991 -0.0039 -0.0021 180.003 0.0033 -179.9975 179.9992 -0.0016 -0.0025 179.9951 -179.9982 -0.0006 179.9955 -0.026 -0.0088 -180.0303 0.003 -179.9973 179.9989 -0.0014 -0.0025 179.9955 -179.9982 -0.0003 179.9999 -0.0214 -0.0044 -180.0257 -180.0019 -0.0011 -0.0018 179.999 179.9995 -0.0007 -0.0006 179.9992 -180.0015 -0.0012 -0.0014 179.9989 179.9993 -0.0011 -0.0008 179.9988 0.0001 179.9997 -179.9974 0.0021 0.0002 180.0 -179.9977 0.0021 0.0015 -179.9981 -179.9984 0.002 0.0014 -179.9984 -179.9982 0.002 180.0153 0.0108 0.012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.22239999999977 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6.699998 4.109057 6.636807 2.171506 10.361828 3.888813 12.675594 3.433520 11.313866 1.094175 10.973125 3.446989 13.192149 2.182369 12.380537 2.743199 8.922736 4.463573 5.955997 4.354760 11.107272 0.000000 14.950512 6.093312 13.453360 6.084361 13.725833 5.375699 8.065750 2.600504 6.699993 3.985217 6.636803 4.109050 10.361822 2.171506 12.675586 3.888812 11.313857 3.433520 10.973122 1.094175 13.192143 3.446989 12.380535 2.182369 8.922729 2.743198 5.955992 4.463568 11.107260 4.354761 10.419349 0.000000 2.430801 19.214640 3.975006 17.795411 2.693241 18.014106 6.235439 12.140964 7.580787 10.852110 8.405675 10.234298 3.951259 14.523606 2.170965 16.898080 3.450583 15.567620 3.453989 14.971348 1.092898 17.296957 2.200427 16.360414 5.417901 13.124457 8.476461 9.900084 4.331677 15.428439 4.369127 14.280693 0.000000 19.214636 2.430796 17.795403 3.975005 18.014100 2.693240 12.140962 6.235438 10.852107 7.580787 10.234299 8.405670 14.523603 3.951259 16.898076 2.170965 15.567613 3.450583 14.971350 3.453989 17.296956 1.092898 16.360417 2.200427 13.124453 5.417902 9.900082 8.476459 15.428428 4.331678 14.280698 4.369127 18.370961 0.000000 4.846924 17.383321 5.775649 15.801282 4.664116 16.142147 4.997522 10.576851 6.412086 9.202340 6.569858 9.099147 3.454900 12.851947 3.416660 15.137568 3.927567 13.762006 2.172240 13.487550 2.171970 15.691495 1.094690 14.895235 4.703930 11.403480 6.978130 8.469300 5.021518 13.496140 2.515973 12.932851 2.535451 16.781688 0.000000 17.383311 4.846919 15.801269 5.775647 16.142135 4.664115 10.576845 4.997519 9.202333 6.412084 9.099144 6.569850 12.851940 3.454900 15.137558 3.416660 13.761995 3.927568 13.487547 2.172240 15.691489 2.171970 14.895232 1.094690 11.403472 4.703930 8.469295 6.978125 13.496125 5.021518 12.932851 2.515973 16.781681 2.535451 15.447158 0.000000 6.277101 14.241591 4.861362 13.264924 5.041002 13.170559 2.104207 6.997848 2.456948 6.026101 4.636130 4.584363 2.212189 9.421657 4.088994 11.859685 2.684730 10.684723 3.508295 9.532945 4.928920 11.966567 4.676373 10.851288 1.104156 8.215820 3.787182 4.757433 2.455121 10.857545 3.835282 8.685158 5.996058 12.986659 5.640415 11.106438 0.000000 14.241598 6.277101 13.264929 4.861359 13.170563 5.041002 6.997851 2.104207 6.026103 2.456950 4.584365 4.636130 9.421662 2.212189 11.859689 4.088995 10.684726 2.684731 9.532953 3.508295 11.966573 4.928921 10.851296 4.676374 8.215822 1.104156 4.757435 3.787184 10.857544 2.455123 8.685168 3.835282 12.986667 5.996059 11.106449 5.640415 8.468769 0.000000 10.767524 9.999064 10.081556 8.464581 9.792394 8.756723 3.717429 3.643356 3.302162 2.267590 1.021836 3.893800 5.999911 5.599846 8.397576 7.781296 7.363533 6.391030 5.895803 6.490033 8.346395 8.457337 7.169111 7.868840 5.033267 4.132898 2.047687 2.545318 7.755670 6.120396 4.990278 6.239737 9.334048 9.548691 7.385687 8.620603 5.617977 3.722111 0.000000 9.048801 11.785047 8.531131 10.264211 8.131421 10.549810 2.369288 5.130994 2.659788 3.717400 1.018894 4.473811 4.365616 7.290123 6.700139 9.540611 5.770338 8.161948 4.115184 8.049445 6.566018 10.145124 5.369418 9.451530 3.644416 5.829250 2.051343 3.363176 6.302672 7.920436 3.189481 7.649293 7.540392 11.237959 5.600243 10.116704 4.461362 5.509931 1.801013 0.000000 9.999061 10.767517 8.464579 10.081551 8.756720 9.792390 3.643356 3.717429 2.267590 3.302162 3.893800 1.021836 5.599845 5.999909 7.781293 8.397572 6.391027 7.363532 6.490034 5.895798 8.457335 8.346389 7.868840 7.169104 4.132897 5.033267 2.545318 2.047687 6.120390 7.755671 6.239740 4.990271 9.548689 9.334042 8.620604 7.385678 3.722108 5.617978 4.371671 4.551391 0.000000 11.785045 9.048793 10.264208 8.531124 10.549806 8.131415 5.130994 2.369288 3.717400 2.659788 4.473811 1.018894 7.290123 4.365613 9.540609 6.700135 8.161945 5.770335 8.049447 4.115178 10.145123 6.566013 9.451532 5.369411 5.829249 3.644415 3.363176 2.051343 7.920430 6.302671 7.649297 3.189474 11.237958 7.540386 10.116707 5.600235 5.509928 4.461362 4.551391 5.367132 1.801013 0.000000 0.8626079 0.0320706 0.0309210 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 12061 LenP2D= 37644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 259 259 259 260 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1354.48295302412 -1354.69579095782 -0.212837933700 -1355.02747548503 -0.331684527215 -1355.04527312492 -0.017797639891 -1355.06809068477 -0.022817559848 -1355.07333946708 -0.005248782308 -1355.07668614812 -0.003346681036 -1355.07704894437 -0.000362796250 -1355.07706854389 -0.000019599524 -1355.07708434634 -0.000015802453 -1355.07708842664 -0.000004080299 -1355.07708693563 0.000001491012 -1355.07708878577 -0.000001850136 -1355.07708893605 -0.000000150287 -1355.07708894629 -0.000000010238 -1355.07708894667 -0.000000000378 -1355.07708894676 -0.000000000096 -1355.07708894684 -0.000000000070 -1355.07708895 18 1.350460794431e+03 -7.451681545168e+03 2.602723485978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31170857e-03 -2.72749395e+00 8.06116437e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.088470498 0.003434731 -0.037723055 -0.088464242 0.003378448 0.037739319 -0.035358454 0.054680335 0.070946483 0.035275783 0.054630641 -0.071024186 -0.043377434 -0.047496858 -0.027278955 0.043439310 -0.047409047 0.027327907 0.003656870 -0.008906146 -0.017681722 -0.003643333 -0.008949893 0.017652932 -0.016302814 0.002146083 0.020587555 0.016286275 0.002222615 -0.020577469 0.003270858 0.014472780 0.007717037 -0.003256338 0.014512193 -0.007658294 -0.014922235 -0.000088080 0.007602755 0.014936568 -0.000066765 -0.007615570 -0.006554944 -0.006436267 -0.003898261 0.006562505 -0.006430198 0.003905152 0.003649978 0.007350565 0.009088400 -0.003652232 0.007352347 -0.009081405 -0.004356059 -0.009038156 -0.009069057 0.004349384 -0.009047708 0.009087554 0.015768603 0.005891532 -0.001628283 -0.015780123 0.005884515 0.001618791 -0.000946087 -0.006732208 -0.006864564 0.000975502 -0.006727137 0.006864778 0.016920828 0.003460036 -0.002348550 -0.016940261 0.003453616 0.002359474 -0.009951342 -0.010111063 -0.001538162 0.009959130 -0.010129733 0.001502889 0.000843807 -0.000564746 -0.000670581 -0.000840513 -0.000563248 0.000672043 -0.001423763 0.000649207 0.001576195 0.001422831 0.000655909 -0.001582259 -0.000991237 0.000800238 0.001440114 0.000989630 0.000800354 -0.001441197 0.001043993 -0.001498174 -0.001518906 -0.001041440 -0.001496624 0.001522616 -0.007937392 -0.000187334 -0.000199926 0.007926086 -0.000208633 0.000196714 -0.010337952 -0.001514422 0.002992715 0.010820540 -0.000336201 0.000261686 0.010335196 -0.001506324 -0.002999885 -0.010825982 -0.000331181 -0.000262822 0.088470498 0.020590755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.12804623318 -1355.12808694010 -0.000040706923 -1355.12808706514 -0.000000125036 -1355.12808707276 -0.000000007624 -1355.12808714153 -0.000000068764 -1355.12808716621 -0.000000024678 -1355.12808716657 -0.000000000361 -1355.12808716673 -0.000000000168 -1355.12808716670 0.000000000038 -1355.12808717 9 1.349149548869e+03 -7.406217017751e+03 2.580825456508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807413 -18.807413 -18.807371 -18.807371 -14.217945 -14.217945 -14.046934 -14.046933 -14.039025 -14.039024 -14.030780 -14.030775 -10.006855 -10.006756 -9.985718 -9.985718 -9.958740 -9.958739 -9.955072 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0.00011 0.00336 0.01589 -0.02028 0.00136 0.00335 -0.04586 -0.00003 -0.02613 0.00747 0.04180 -0.03426 -0.00204 0.00066 -0.00149 -0.00393 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13277 0.85882 0.99176 0.93097 0.95602 1.03692 1.29201 0.22617 0.36954 0.40796 1.13277 0.85882 0.99176 0.93097 0.95603 1.03692 1.29201 0.22617 0.36954 0.40796 1.13276 0.85882 0.99166 0.93036 1.35471 1.03776 0.89280 0.44224 0.37033 0.19301 1.13276 0.85882 0.99166 0.93036 1.35470 1.03776 0.89280 0.44224 0.37033 0.19301 1.15967 0.83046 0.89531 0.64821 0.98091 0.95898 0.96651 0.12615 0.31235 0.09957 1.15967 0.83046 0.89531 0.64821 0.98091 0.95898 0.96651 0.12615 0.31235 0.09957 1.15988 0.83014 0.89545 0.80459 0.88500 0.84463 1.13616 -0.01798 0.30061 0.27244 1.15988 0.83014 0.89545 0.80459 0.88500 0.84463 1.13616 -0.01798 0.30061 0.27244 1.15987 0.83013 0.89099 0.81419 0.84598 0.94353 1.08716 -0.02351 0.33715 0.28021 1.15987 0.83013 0.89099 0.81419 0.84598 0.94353 1.08716 -0.02351 0.33715 0.28021 1.15906 0.83134 0.82446 0.73374 1.02574 1.16535 0.96382 0.20655 0.50534 0.17837 1.15906 0.83134 0.82446 0.73374 1.02574 1.16535 0.96382 0.20655 0.50534 0.17837 1.17437 0.81396 0.76011 0.41472 0.91407 0.77133 0.91924 -0.14570 0.21829 -0.30548 1.17437 0.81396 0.76011 0.41472 0.91407 0.77133 0.91924 -0.14570 0.21829 -0.30548 1.17440 0.81397 0.76893 0.35758 0.84510 0.84219 0.88565 -0.12194 0.22594 -0.17317 1.17440 0.81397 0.76893 0.35758 0.84510 0.84219 0.88565 -0.12194 0.22594 -0.17317 1.17436 0.81396 0.75228 0.60057 0.90939 0.74169 0.96667 0.12811 0.21969 0.18789 1.17436 0.81396 0.75228 0.60057 0.90939 0.74169 0.96667 0.12811 0.21969 0.18789 1.17441 0.81399 0.75775 0.57282 0.94866 0.72473 0.92466 0.12895 0.21457 0.10959 1.17441 0.81399 0.75775 0.57282 0.94866 0.72473 0.92466 0.12895 0.21457 0.10959 1.17439 0.81406 0.75767 0.56288 0.96917 0.73561 0.90418 0.15274 0.21246 0.07522 1.17439 0.81406 0.75767 0.56288 0.96917 0.73561 0.90418 0.15273 0.21246 0.07522 1.17440 0.81412 0.75582 0.53114 0.91170 0.74919 0.94824 -0.07958 0.24162 0.13593 1.17440 0.81412 0.75582 0.53114 0.91170 0.74919 0.94824 -0.07958 0.24162 0.13593 1.17442 0.81404 0.77159 0.52485 0.89297 0.74776 0.94225 0.06698 0.21126 0.22097 1.17442 0.81404 0.77159 0.52485 0.89297 0.74776 0.94225 0.06698 0.21126 0.22097 1.17443 0.81416 0.78999 0.23394 0.91848 0.77548 0.85538 0.05947 0.18569 0.04005 1.17443 0.81416 0.78999 0.23394 0.91848 0.77548 0.85538 0.05947 0.18569 0.04005 0.50548 0.20806 0.50548 0.20806 0.51168 0.22387 0.51168 0.22387 0.50616 0.20406 0.50616 0.20406 0.51370 0.24489 0.51370 0.24489 0.50997 0.24670 0.50997 0.24670 0.47659 0.16619 0.48126 0.17208 0.47659 0.16619 0.48126 0.17208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202936 -0.202936 -0.204446 -0.204446 0.021875 0.021876 -0.110925 -0.110926 -0.165708 -0.165708 -0.593763 -0.593763 0.465099 0.465099 0.381349 0.381348 -0.494609 -0.494609 -0.370138 -0.370138 -0.358381 -0.358381 -0.182579 -0.182579 -0.367069 -0.367069 0.152932 0.152933 0.286454 0.286454 0.264442 0.264442 0.289788 0.289788 0.241409 0.241408 0.243325 0.243325 0.357228 0.346656 0.357228 0.346656 0.00000 1.80169311e-07 -2.33237646e-04 -7.25274274e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0006 0.0000 0.0006 -272.3354 -164.9878 -146.7901 0.0128 -57.8594 -0.0052 -77.6310 29.7166 47.9143 0.0128 -57.8594 -0.0052 0.0006 163.1742 0.0016 -0.0085 89.7850 -0.0006 0.0000 48.3851 0.0042 19.1343 -54650.9877 -271.8198 -1543.9167 1.5506 -5373.6940 0.3597 0.1950 -973.4872 0.1428 -6478.8309 -7009.3764 -336.2402 0.1665 -86.4552 0.2824 0 -1355.1280872 7.695E-9 7.2E-6 -57.7167247,22.09359,35.6231348,0.0095466,-43.0170719,-0.0038692 C01 [X(C16H14N8O4)] 0.0000002 -0.0002332 -0.0000073 @ -0.000018247 -0.000005622 0.000001414 0.000018232 0.000001116 -0.000002504 -0.000002939 -0.000005257 -0.000013976 0.000001917 0.000001522 0.000014091 0.000013108 0.000014943 0.000008490 -0.000012845 -0.000004242 -0.000008097 -0.000008413 -0.000003154 0.000003405 0.000008478 -0.000002654 -0.000003398 0.000012459 0.000013151 -0.000000636 -0.000012502 0.000012848 0.000000612 -0.000002305 0.000000866 -0.000014792 0.000002327 0.000000941 0.000014829 -0.000006731 0.000007903 -0.000003024 0.000006445 0.000007008 0.000002920 0.000010552 -0.000004315 0.000006663 -0.000010340 0.000000785 -0.000006493 -0.000001420 0.000001146 -0.000001956 0.000001756 0.000001768 0.000002350 0.000001682 0.000000988 0.000005632 -0.000001679 0.000001029 -0.000005560 -0.000002769 0.000000774 0.000000951 0.000003104 0.000001474 -0.000000814 -0.000000561 0.000000442 -0.000000330 0.000000506 0.000000053 0.000000296 0.000003466 -0.000026634 0.000004333 -0.000003259 -0.000025893 -0.000004392 0.000005796 -0.000005645 0.000001578 -0.000005824 -0.000007017 -0.000001591 0.000000630 0.000000757 0.000001830 -0.000000617 0.000000795 -0.000001796 -0.000002561 0.000001501 -0.000002521 0.000002526 0.000001521 0.000002470 0.000001455 -0.000000739 0.000001477 -0.000001432 -0.000000758 -0.000001484 -0.000000460 0.000000018 0.000001131 0.000000475 -0.000000077 -0.000001141 0.000001190 0.000008433 0.000001517 -0.000001188 0.000008365 -0.000001435 -0.000010783 0.000000915 -0.000003973 0.000016735 -0.000000015 -0.000007709 0.000010775 0.000001059 0.000003944 -0.000016740 -0.000000101 0.000007692 368.22239999999977 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,25,26,13,14,15,16,27,28,11,12,7,8,9,10,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,25.1,26.1,27.1,28.1/rA:42O1O1O1O1NNN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7;s8;;;;;s5;s6;s13s15;s14s16;s13;s14;s15;s16;s19s21;s20s22;s7s13;s8s14;s9s11;s10s12s27;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000240493 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H14N8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.22239999999977 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,25,26,13,14,15,16,27,28,11,12,7,8,9,10,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,25.1,26.1,27.1,28.1/rA:42O1O1O1O1NNN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7;s8;;;;;s5;s6;s13s15;s14s16;s13;s14;s15;s16;s19s21;s20s22;s7s13;s8s14;s9s11;s10s12s27;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12902.inp" -scrdir="/scratch/" chk=000240493-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240493 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 16 16 16 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000059 0.000018 0.002669 0.000994 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.745895e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.1139555447 308 728 308 99 99 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.22239999999977 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,25,26,13,14,15,16,27,28,11,12,7,8,9,10,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,25.1,26.1,27.1,28.1/rA:42O1O1O1O1NNN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7;s8;;;;;s5;s6;s13s15;s14s16;s13;s14;s15;s16;s19s21;s20s22;s7s13;s8s14;s9s11;s10s12s27;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 20.315756 0.000000 2.280149 19.102274 0.000000 19.102279 2.280152 18.095916 0.000000 1.290617 19.175885 1.291131 18.029959 0.000000 19.175888 1.290617 18.029958 1.291131 18.056319 0.000000 7.249594 13.089918 6.374253 11.859072 6.176807 11.933146 0.000000 13.089919 7.249590 11.859072 6.374249 11.933146 6.176805 5.922426 0.000000 8.397350 11.930631 7.246733 10.849260 7.245293 10.817187 1.415859 4.692908 0.000000 11.930634 8.397349 10.849261 7.246731 10.817188 7.245294 4.692908 1.415859 3.602910 0.000000 9.770795 10.841895 9.059723 9.396948 8.780042 9.621660 2.697828 4.112100 2.420220 2.698720 0.000000 10.841894 9.770789 9.396947 9.059718 9.621657 8.780038 4.112100 2.697828 2.698720 2.420220 3.646937 0.000000 4.819949 15.522065 4.188477 14.282479 3.792743 14.367738 2.434602 8.331370 3.675341 7.126274 4.987412 6.291044 0.000000 15.522066 4.819946 14.282477 4.188473 14.367736 3.792741 8.331369 2.434600 7.126273 3.675341 6.291044 4.987409 10.751877 0.000000 2.382361 17.949968 2.383267 16.720144 1.486912 16.802276 4.870975 10.738865 6.053338 9.558223 7.395755 8.571169 2.438499 13.166897 0.000000 17.949969 2.382358 16.720141 2.383265 16.802275 1.486911 10.738864 4.870974 9.558222 6.053338 8.571171 7.395751 13.166898 2.438499 15.589229 0.000000 3.647254 16.690523 2.769790 15.542536 2.490498 15.566754 3.700184 9.452898 4.761026 8.326716 6.344142 7.205069 1.418986 11.886924 1.408400 14.319200 0.000000 16.690527 3.647251 15.542537 2.769786 15.566755 2.490497 9.452900 3.700184 8.326716 4.761027 7.205072 6.344140 11.886927 1.418986 14.319203 1.408401 13.077545 0.000000 5.019192 15.763820 5.017484 14.348564 4.281658 14.560497 2.923338 8.735956 4.332265 7.419382 4.953926 7.030929 1.427130 11.094593 2.794749 13.454617 2.450555 12.117392 0.000000 15.763815 5.019188 14.348557 5.017481 14.560490 4.281657 8.735952 2.923335 7.419378 4.332263 7.030927 4.953920 11.094589 1.427130 13.454611 2.794748 12.117385 2.450556 11.603898 0.000000 2.774778 18.174121 3.652563 16.793541 2.495678 16.982934 5.156749 11.071520 6.492229 9.796658 7.396622 9.141833 2.858769 13.463354 1.411235 15.847824 2.471893 14.527007 2.451336 13.890614 0.000000 18.174119 2.774773 16.793535 3.652561 16.982929 2.495676 11.071519 5.156748 9.796655 6.492229 9.141834 7.396618 13.463353 2.858770 15.847821 1.411235 14.527002 2.471894 13.890617 2.451337 16.225475 0.000000 4.187027 17.105347 4.804582 15.633497 3.782116 15.889307 4.330091 10.126546 5.735745 8.794928 6.267697 8.433570 2.465053 12.469322 2.421757 14.812367 2.832882 13.462725 1.408174 13.003894 1.413364 15.277254 0.000000 17.105340 4.187023 15.633487 4.804579 15.889297 3.782115 10.126541 4.330088 8.794923 5.735743 8.433568 6.267690 12.469317 2.465054 14.812360 2.421757 13.462716 2.832883 13.003893 1.408173 15.277249 1.413366 14.405484 0.000000 6.114513 14.206919 5.080535 13.068211 4.975266 13.081320 1.319144 6.975406 2.283154 5.842649 4.015319 4.835923 1.467159 9.407854 3.773974 11.837568 2.485455 10.592095 2.534552 9.682980 4.325690 12.073950 3.820263 11.046419 0.000000 14.206923 6.114511 13.068212 5.080531 13.081321 4.975265 6.975407 1.319143 5.842650 2.283155 4.835924 4.015319 9.407856 1.467158 11.837569 3.773974 10.592095 2.485456 9.682985 2.534551 12.073953 4.325690 11.046426 3.820262 8.106648 0.000000 9.524212 10.806030 8.514669 9.609756 8.423762 9.652538 2.283896 3.665692 1.342192 2.409338 1.361270 2.431651 4.716943 6.055393 7.149781 8.456275 5.934362 7.170102 5.074134 6.534088 7.410366 8.822439 6.470708 7.937559 3.458960 4.691522 0.000000 10.806032 9.524208 9.609757 8.514667 9.652538 8.423761 3.665692 2.283896 2.409338 1.342192 2.431651 1.361270 6.055394 4.716942 8.456275 7.149780 7.170100 5.934362 6.534091 5.074130 8.822440 7.410364 7.937563 6.470703 4.691521 3.458960 1.493927 0.000000 3.961441 16.695080 2.414801 15.682909 2.679761 15.616915 4.039019 9.448689 4.834746 8.436205 6.736807 7.022773 2.198906 11.875186 2.165567 14.313495 1.094440 13.128866 3.456492 11.976295 3.449719 14.414792 3.926844 13.281288 2.722735 10.653611 6.115205 7.195417 0.000000 16.695089 3.961440 15.682914 2.414797 15.616919 2.679760 9.448693 4.039020 8.436208 4.834749 7.022778 6.736807 11.875192 2.198906 14.313501 2.165568 13.128869 1.094439 11.976305 3.456493 14.414800 3.449721 13.281300 3.926845 10.653614 2.722736 7.195420 6.115207 13.270560 0.000000 6.093316 14.950519 6.084366 13.453369 5.375701 13.725842 2.600506 8.065755 3.985220 6.699998 4.109056 6.636807 2.171506 10.361827 3.888814 12.675594 3.433520 11.313865 1.094175 10.973124 3.446989 13.192149 2.182370 12.380537 2.743199 8.922736 4.463573 5.955997 4.354761 11.107272 0.000000 14.950512 6.093311 13.453361 6.084361 13.725833 5.375698 8.065750 2.600504 6.699993 3.985217 6.636803 4.109050 10.361822 2.171506 12.675587 3.888812 11.313857 3.433520 10.973122 1.094174 13.192143 3.446989 12.380535 2.182369 8.922729 2.743198 5.955992 4.463568 11.107261 4.354761 10.419349 0.000000 2.430801 19.214640 3.975006 17.795411 2.693241 18.014106 6.235439 12.140964 7.580788 10.852110 8.405675 10.234298 3.951259 14.523606 2.170965 16.898081 3.450583 15.567619 3.453989 14.971348 1.092899 17.296957 2.200426 16.360414 5.417901 13.124458 8.476461 9.900084 4.331677 15.428438 4.369127 14.280693 0.000000 19.214635 2.430796 17.795403 3.975004 18.014099 2.693239 12.140962 6.235437 10.852106 7.580787 10.234298 8.405669 14.523603 3.951259 16.898076 2.170964 15.567613 3.450583 14.971350 3.453989 17.296955 1.092898 16.360417 2.200427 13.124453 5.417901 9.900082 8.476458 15.428428 4.331677 14.280697 4.369126 18.370961 0.000000 4.846924 17.383321 5.775649 15.801283 4.664116 16.142147 4.997522 10.576851 6.412087 9.202340 6.569858 9.099147 3.454900 12.851947 3.416660 15.137569 3.927567 13.762006 2.172240 13.487550 2.171970 15.691496 1.094690 14.895235 4.703931 11.403481 6.978130 8.469300 5.021518 13.496140 2.515974 12.932852 2.535451 16.781688 0.000000 17.383311 4.846919 15.801270 5.775647 16.142135 4.664115 10.576845 4.997519 9.202333 6.412084 9.099144 6.569850 12.851940 3.454900 15.137558 3.416659 13.761995 3.927568 13.487546 2.172240 15.691488 2.171971 14.895232 1.094690 11.403472 4.703930 8.469295 6.978125 13.496125 5.021518 12.932851 2.515973 16.781681 2.535451 15.447158 0.000000 6.277101 14.241590 4.861362 13.264924 5.041001 13.170558 2.104207 6.997848 2.456948 6.026100 4.636129 4.584363 2.212189 9.421657 4.088994 11.859685 2.684730 10.684723 3.508295 9.532945 4.928919 11.966567 4.676373 10.851287 1.104156 8.215821 3.787182 4.757432 2.455121 10.857545 3.835282 8.685158 5.996058 12.986659 5.640415 11.106438 0.000000 14.241598 6.277101 13.264929 4.861359 13.170563 5.041002 6.997851 2.104207 6.026103 2.456950 4.584366 4.636130 9.421662 2.212189 11.859690 4.088995 10.684726 2.684731 9.532953 3.508295 11.966573 4.928921 10.851297 4.676374 8.215823 1.104156 4.757435 3.787184 10.857545 2.455122 8.685167 3.835282 12.986667 5.996058 11.106450 5.640415 8.468768 0.000000 10.767524 9.999063 10.081556 8.464582 9.792394 8.756723 3.717429 3.643356 3.302162 2.267590 1.021836 3.893800 5.999911 5.599845 8.397576 7.781296 7.363533 6.391030 5.895803 6.490032 8.346394 8.457337 7.169112 7.868839 5.033268 4.132899 2.047687 2.545318 7.755670 6.120396 4.990278 6.239737 9.334048 9.548690 7.385687 8.620603 5.617977 3.722111 0.000000 9.048801 11.785047 8.531131 10.264211 8.131420 10.549810 2.369288 5.130994 2.659788 3.717400 1.018894 4.473811 4.365615 7.290124 6.700139 9.540612 5.770337 8.161948 4.115183 8.049445 6.566018 10.145124 5.369418 9.451530 3.644416 5.829251 2.051343 3.363176 6.302672 7.920436 3.189480 7.649293 7.540392 11.237958 5.600243 10.116705 4.461361 5.509931 1.801013 0.000000 9.999061 10.767517 8.464579 10.081551 8.756719 9.792390 3.643356 3.717429 2.267590 3.302162 3.893800 1.021836 5.599844 5.999909 7.781293 8.397572 6.391026 7.363532 6.490033 5.895797 8.457335 8.346390 7.868840 7.169104 4.132897 5.033267 2.545318 2.047687 6.120390 7.755671 6.239740 4.990272 9.548689 9.334042 8.620604 7.385678 3.722108 5.617978 4.371672 4.551391 0.000000 11.785045 9.048793 10.264209 8.531124 10.549806 8.131414 5.130994 2.369288 3.717400 2.659788 4.473811 1.018894 7.290123 4.365612 9.540610 6.700134 8.161945 5.770335 8.049447 4.115177 10.145123 6.566012 9.451532 5.369410 5.829250 3.644415 3.363176 2.051343 7.920431 6.302671 7.649297 3.189474 11.237958 7.540385 10.116708 5.600234 5.509928 4.461362 4.551391 5.367132 1.801013 0.000000 C16H14N8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.22239999999977 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,25,26,13,14,15,16,27,28,11,12,7,8,9,10,5,6,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,25.1,26.1,27.1,28.1/rA:42O1O1O1O1NNN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7;s8;;;;;s5;s6;s13s15;s14s16;s13;s14;s15;s16;s19s21;s20s22;s7s13;s8s14;s9s11;s10s12s27;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8626079 0.0320706 0.0309210 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= 19306 NPrTT= 101206 LenC2= 12061 LenP2D= 37644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 259 259 259 260 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1354.50848695476 -1354.72141189235 -0.212924937585 -1355.07285419431 -0.351442301962 -1355.09147581327 -0.018621618963 -1355.09599287171 -0.004517058434 -1355.12177629410 -0.025783422388 -1355.12764325026 -0.005866956160 -1355.12797233075 -0.000329080498 -1355.12798372194 -0.000011391188 -1355.12799152602 -0.000007804078 -1355.12808221498 -0.000090688965 -1355.12808480379 -0.000002588807 -1355.12808395196 0.000000851829 -1355.12808500337 -0.000001051410 -1355.12808501930 -0.000000015928 -1355.12808502395 -0.000000004650 -1355.12808502436 -0.000000000414 -1355.12808502444 -0.000000000078 -1355.12808502440 0.000000000043 -1355.12808502 19 1.349149649192e+03 -7.406217346970e+03 2.580825657209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 510000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.80D+03 4.17D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.24D+03 7.91D+00. 126 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.40D+00 1.29D-01. 126 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 2.71D-03 4.24D-03. 115 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 6.44D-07 7.91D-05. 30 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 5.78D-11 5.63D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 7.57D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 651 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 755.622 16.222 261.216 0.001 0.001 92.959 1316.337 57.712 670.873 0.007 0.005 138.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3877S 2018-01-25T07:10:42.000+01:00 -18.80741 -18.80741 -18.80737 -18.80737 -14.21794 -14.21794 -14.04693 -14.04693 -14.03903 -14.03902 -14.03078 -14.03077 -10.00685 -10.00676 -9.98571 -9.98571 -9.95874 -9.95874 -9.95507 -9.95507 -9.94825 -9.94825 -9.94822 -9.94822 -9.94418 -9.94418 -9.94335 -9.94335 -1.11669 -1.11669 -0.96139 -0.96139 -0.95065 -0.93389 -0.87687 -0.86146 -0.82931 -0.82838 -0.78517 -0.77722 -0.74673 -0.74610 -0.72324 -0.72064 -0.65727 -0.65194 -0.64795 -0.61549 -0.59058 -0.57275 -0.57083 -0.54385 -0.53250 -0.52387 -0.51792 -0.50734 -0.49490 -0.49259 -0.48495 -0.48255 -0.47541 -0.47541 -0.46464 -0.46463 -0.45393 -0.45232 -0.43539 -0.42815 -0.42377 -0.42285 -0.41406 -0.41395 -0.41182 -0.38886 -0.38407 -0.37299 -0.35853 -0.35700 -0.35476 -0.35005 -0.34771 -0.33205 -0.32277 -0.31442 -0.30991 -0.27729 -0.27711 -0.27193 -0.27030 -0.26777 -0.26764 -0.26357 -0.26354 -0.24526 -0.24526 -0.21369 -0.21368 -0.21173 -0.21146 -0.14584 -0.14559 -0.12583 -0.10366 -0.06540 -0.06319 -0.05984 -0.01880 -0.01189 0.04017 0.04035 0.04732 0.05186 0.06248 0.07672 0.07673 0.08529 0.08592 0.09327 0.10082 0.10447 0.10584 0.11599 0.11977 0.12652 0.12675 0.12802 0.13762 0.14868 0.15293 0.15708 0.16137 0.17325 0.17632 0.17636 0.18994 0.19721 0.20389 0.21275 0.22045 0.22125 0.22332 0.22608 0.23712 0.23780 0.24924 0.26233 0.26568 0.27332 0.27510 0.28066 0.28380 0.28591 0.28786 0.29015 0.30078 0.30200 0.30423 0.30879 0.31212 0.32141 0.33394 0.33549 0.34042 0.34050 0.34207 0.34715 0.34734 0.35317 0.35394 0.36106 0.36653 0.36706 0.36907 0.37592 0.37699 0.38113 0.39605 0.39964 0.40075 0.40461 0.40593 0.41293 0.41897 0.43805 0.44144 0.44943 0.45157 0.45338 0.45848 0.46071 0.47401 0.48648 0.49024 0.49717 0.50641 0.50914 0.52319 0.52467 0.52885 0.53271 0.53325 0.54123 0.56348 0.57140 0.57568 0.57761 0.59119 0.59743 0.59809 0.60282 0.61726 0.62432 0.62679 0.63012 0.63414 0.63883 0.64321 0.65349 0.65622 0.67013 0.67076 0.67226 0.68203 0.69550 0.71334 0.72674 0.72753 0.72824 0.74911 0.75678 0.76503 0.80957 0.81253 0.85608 0.85956 0.86510 0.87818 0.89990 0.90248 0.91190 0.91644 0.93283 0.94031 0.94544 0.95064 0.96058 0.97928 0.97948 1.01246 1.02963 1.03693 1.04407 1.05452 1.07061 1.07821 1.08314 1.12145 1.14172 1.15587 1.16400 1.20443 1.21295 1.25331 1.25563 1.27991 1.29556 1.35389 1.36097 1.36250 1.36642 1.39185 1.43040 1.43131 1.51395 1.52872 1.53822 1.55411 1.57731 1.73457 1.73502 22.24341 22.24470 22.31042 22.49958 22.50012 22.52298 22.52299 22.58181 22.58406 22.59264 22.62172 22.62270 22.67489 22.67507 22.74202 22.74220 31.33464 31.33465 31.41965 31.44522 31.47809 31.51026 31.53811 31.57875 41.44110 41.44112 41.54548 41.54554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202934 -0.202934 -0.204444 -0.204445 0.021862 0.021862 -0.110896 -0.110896 -0.165719 -0.165719 -0.593742 -0.593742 0.465151 0.465151 0.381368 0.381367 -0.494672 -0.494671 -0.370152 -0.370152 -0.358338 -0.358338 -0.182597 -0.182598 -0.367095 -0.367095 0.152936 0.152937 0.286465 0.286465 0.264434 0.264434 0.289769 0.289770 0.241410 0.241410 0.243322 0.243321 0.357216 0.346658 0.357216 0.346658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N N N N N C C C C C C C C C C C C C C C C -0.202934 -0.202934 -0.204444 -0.204445 0.021862 0.021862 -0.110896 -0.110896 -0.165719 -0.165719 0.110132 0.110132 0.465151 0.465151 0.381368 0.381367 -0.208207 -0.208207 -0.105718 -0.105718 -0.068569 -0.068569 0.058813 0.058812 -0.123774 -0.123774 0.152936 0.152937 0.00000 -2.32748694e-06 -6.06807340e-06 2.32828353e-04 7.55621645e+02 1.62217214e+01 2.61215679e+02 1.48748041e-03 1.17137018e-03 9.29587339e+01 -9.5006 -0.0015 -0.0008 0.0005 0.9347 1.0310 10.2206 17.8672 19.9517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2206 17.8672 19.9517 24.2557 44.9714 52.7085 54.1441 68.8706 79.9001 113.9351 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