Gaussian 09 GINC-KIMIK2023 CBGUSER 000182518 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:10,19,20,15,16,17,18,11,12,13,14,6,2,9,3,7,8,4,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3s4;s2;s5;s1s5;s3;s7;s7;s8;s8;s11;s12;s13;s14;s15s16;s17s18;s2;s2;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14657.inp" -scrdir="/scratch/" chk=000182518.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 000182518 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 9 4 7 21 22 5 6 10 6 8 9 23 11 12 13 14 24 25 26 27 15 28 16 29 17 30 18 31 19 32 19 33 20 34 20 35 36 37 1.3639 1.3571 1.5065 1.5045 1.112 1.1175 1.4121 1.4003 1.4905 1.4067 1.4769 1.4068 1.0881 1.4042 1.4021 1.4035 1.4034 1.0972 1.0973 1.1014 1.1016 1.3962 1.0896 1.3984 1.0876 1.3972 1.0885 1.3973 1.0884 1.3995 1.0889 1.3977 1.0887 1.3988 1.0889 1.3987 1.0889 1.0876 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 7 7 21 5 5 6 1 1 2 3 3 8 3 3 4 2 2 11 5 5 13 1 1 5 3 3 3 25 25 26 7 7 15 7 7 16 8 8 17 8 8 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 7 21 22 21 22 22 6 10 10 2 6 6 8 9 9 4 23 23 11 12 12 13 14 14 5 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 19 33 33 20 34 34 20 35 35 16 36 36 18 37 37 118.093 112.1757 108.7276 110.12 111.5341 109.4552 104.5559 118.5097 120.6767 120.8135 116.2289 122.2057 121.5569 121.7033 118.5476 119.749 119.5371 120.7233 119.7359 119.7762 120.4876 119.7344 120.0205 120.0097 119.9694 123.1066 116.0083 120.885 113.1113 111.1531 111.1019 107.4262 107.3102 106.4065 120.0181 119.7607 120.221 119.9591 120.2736 119.7672 119.8374 119.87 120.2923 119.8366 119.8848 120.2784 120.2184 119.8467 119.9349 120.2654 119.7677 119.9668 120.216 119.8364 119.9475 120.217 119.8312 119.9518 119.8044 120.0591 120.1365 119.9236 120.0361 120.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 9 4 4 7 7 21 21 22 22 4 4 21 21 22 22 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 2 2 3 3 9 9 3 3 8 8 2 2 12 12 2 2 11 11 5 5 14 14 5 5 13 13 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 6 5 24 1 6 1 6 1 6 11 12 11 12 11 12 8 9 8 9 4 23 4 23 25 26 27 25 26 27 3 23 3 23 13 14 13 14 1 24 1 24 15 28 15 28 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 20 34 20 34 20 35 20 35 16 36 16 36 15 36 15 36 18 37 18 37 17 37 17 37 -178.8968 0.0568 -0.0731 179.9922 -129.3989 51.6401 106.7721 -72.1889 -7.2331 173.806 67.1401 -113.3496 -170.613 8.8973 -55.4032 124.107 -179.9414 0.1376 -0.0112 -179.9323 -0.1535 -179.4468 179.9164 0.6231 -179.9315 -58.9831 59.3076 -0.003 120.9454 -120.7638 0.0573 179.3577 178.9558 -1.7439 -87.4764 92.7311 92.4437 -87.3488 -0.0247 179.9069 -179.9474 -0.0157 179.4361 -0.7264 -0.0778 179.7597 -179.3416 0.5277 0.1689 -179.9618 -179.8016 -0.033 -0.0091 179.7596 179.815 -0.022 0.0224 -179.8146 -0.0446 179.9988 -179.8814 0.162 -0.1382 179.8397 179.9918 -0.0302 -0.0361 179.8645 -179.8037 0.0968 0.0093 -179.8978 179.8456 -0.0615 0.076 -179.8853 -179.9675 0.0713 0.0156 179.9769 -179.9622 -0.001 0.0677 179.9566 -179.8327 0.0562 -0.0543 -179.9431 179.8527 -0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10310 LenP2D= 33263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.68D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00425 0.00656 0.01085 0.01458 0.01507 0.01585 0.01705 0.01771 0.01910 0.02031 0.02045 0.02062 0.02076 0.02084 0.02093 0.02094 0.02104 0.02105 0.02107 0.02110 0.02114 0.02116 0.02116 0.02120 0.02122 0.02124 0.02166 0.02221 0.02401 0.04833 0.06019 0.07026 0.07273 0.09996 0.13206 0.15059 0.15504 0.15930 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16011 0.16020 0.16047 0.16136 0.16390 0.21930 0.21963 0.22001 0.22014 0.22049 0.22343 0.23065 0.23120 0.23658 0.24195 0.24550 0.24724 0.25220 0.25660 0.29001 0.31088 0.31822 0.32367 0.32770 0.33417 0.33474 0.33608 0.34024 0.34030 0.34872 0.34941 0.34941 0.34956 0.34971 0.35011 0.35043 0.35061 0.35082 0.35104 0.35299 0.35685 0.41325 0.41571 0.41640 0.41760 0.41820 0.44346 0.44779 0.44811 0.45319 0.45496 0.45792 0.45877 0.46040 0.46409 0.47291 0.49323 0.51250 0.53341 RFO step: Lambda=-5.11550776D-09. 1 2 0.00045446 0.00000014 0.00000013 0.00000001 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 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 D87 D88 D89 D90 2.58942 2.57338 2.88016 2.88740 2.09256 2.08874 2.70666 2.67427 2.86878 2.67432 2.82111 2.68812 2.07123 2.68330 2.67798 2.68751 2.68879 2.07278 2.08577 2.08416 2.09178 2.66724 2.07255 2.67348 2.07388 2.66765 2.07012 2.66810 2.07144 2.67520 2.07141 2.67030 2.07140 2.67268 2.07081 2.67207 2.07074 2.07088 2.07043 2.04936 1.98895 1.91035 1.85870 1.90461 1.92727 1.87004 2.05019 2.14967 2.08300 2.03832 2.11953 2.12529 2.16745 2.04574 2.06998 2.11738 2.08889 2.07690 2.09997 2.11370 2.06945 2.12769 2.09286 2.06191 2.18413 2.01624 2.08261 1.92929 1.95202 1.94400 1.89611 1.86912 1.87014 2.10749 2.08053 2.09517 2.10937 2.08415 2.08964 2.11064 2.08660 2.08551 2.11180 2.08087 2.09031 2.09838 2.09174 2.09307 2.09605 2.09201 2.09513 2.09971 2.08832 2.09512 2.09820 2.08941 2.09556 2.08563 2.09889 2.09866 2.08410 2.09937 2.09971 -3.12994 0.00214 0.00253 -3.11707 -2.11199 1.03915 2.03326 -1.09878 0.01723 -3.11481 0.98074 -2.17397 3.12182 -0.03290 -1.11022 2.01825 -3.13905 -0.00515 -0.02497 3.10893 0.00975 -3.13824 -3.10542 0.02978 -2.63932 -0.52414 1.56810 0.47427 2.58944 -1.60150 -0.00847 3.13947 3.12313 -0.01211 -0.86510 2.31809 2.28429 -0.81570 -0.00093 3.11790 3.13341 -0.03094 3.12635 -0.01320 -0.00244 3.14119 -3.12674 0.00959 0.00195 3.13829 -3.10449 0.00536 -0.00378 3.10607 3.10622 -0.05691 0.00467 3.12473 0.00177 -3.13748 3.14130 0.00205 -0.00077 3.13960 -3.13709 0.00328 0.00000 3.13271 -3.10987 0.02284 -0.00177 3.13438 -3.12171 0.01444 -0.00054 -3.14090 3.13871 -0.00165 0.00005 3.14041 -3.14032 0.00004 0.00300 -3.14045 -3.12968 0.01006 -0.00212 3.14133 -3.13825 0.00520 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00023 0.00012 -0.00004 -0.00004 0.00032 -0.00003 0.00033 -0.00002 0.00034 -0.00001 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00011 -0.00002 0.00005 -0.00011 -0.00004 0.00002 0.00006 0.00011 0.00015 -0.00104 -0.00106 -0.00111 -0.00113 -0.00116 -0.00120 -0.00011 -0.00015 0.00025 0.00022 -0.00039 -0.00039 -0.00046 -0.00046 -0.00005 -0.00005 0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 2.58942 2.57338 2.88014 2.88741 2.09256 2.08874 2.70666 2.67427 2.86879 2.67432 2.82112 2.68810 2.07123 2.68330 2.67798 2.68753 2.68875 2.07278 2.08576 2.08417 2.09176 2.66725 2.07255 2.67348 2.07388 2.66763 2.07012 2.66811 2.07144 2.67520 2.07141 2.67030 2.07140 2.67270 2.07081 2.67206 2.07073 2.07088 2.07043 2.04936 1.98897 1.91033 1.85870 1.90461 1.92727 1.87004 2.05018 2.14964 2.08304 2.03832 2.11953 2.12530 2.16740 2.04576 2.07000 2.11738 2.08888 2.07691 2.09997 2.11370 2.06945 2.12763 2.09290 2.06193 2.18413 2.01624 2.08261 1.92929 1.95200 1.94404 1.89610 1.86915 1.87009 2.10749 2.08052 2.09517 2.10938 2.08415 2.08965 2.11063 2.08657 2.08555 2.11179 2.08089 2.09031 2.09838 2.09173 2.09307 2.09605 2.09202 2.09512 2.09970 2.08835 2.09510 2.09820 2.08941 2.09556 2.08563 2.09890 2.09866 2.08411 2.09936 2.09972 -3.13017 0.00225 0.00250 -3.11711 -2.11168 1.03912 2.03358 -1.09881 0.01756 -3.11483 0.98066 -2.17406 3.12171 -0.03301 -1.11033 2.01814 -3.13907 -0.00510 -0.02508 3.10889 0.00978 -3.13818 -3.10531 0.02992 -2.64036 -0.52521 1.56699 0.47314 2.58828 -1.60270 -0.00858 3.13933 3.12338 -0.01189 -0.86549 2.31770 2.28382 -0.81617 -0.00098 3.11785 3.13343 -0.03092 3.12638 -0.01322 -0.00242 3.14117 -3.12674 0.00960 0.00195 3.13829 -3.10448 0.00535 -0.00378 3.10605 3.10623 -0.05690 0.00469 3.12474 0.00173 -3.13750 3.14131 0.00208 -0.00080 3.13959 -3.13711 0.00327 -0.00005 3.13270 -3.10989 0.02285 -0.00178 3.13436 -3.12172 0.01442 -0.00052 -3.14087 3.13871 -0.00164 0.00006 3.14041 -3.14032 0.00003 0.00305 -3.14041 -3.12967 0.01006 -0.00214 3.14131 -3.13826 0.00520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002839 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754450e-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 1 1 2 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 9 4 7 21 22 5 6 10 6 8 9 23 11 12 13 14 24 25 26 27 15 28 16 29 17 30 18 31 19 32 19 33 20 34 20 35 36 37 1.3703 1.3618 1.5241 1.5279 1.1073 1.1053 1.4323 1.4152 1.5181 1.4152 1.4929 1.4225 1.096 1.4199 1.4171 1.4222 1.4228 1.0969 1.1037 1.1029 1.1069 1.4114 1.0967 1.4147 1.0975 1.4117 1.0955 1.4119 1.0962 1.4157 1.0961 1.4131 1.0961 1.4143 1.0958 1.414 1.0958 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 7 7 21 5 5 6 1 1 2 3 3 8 3 3 4 2 2 11 5 5 13 1 1 5 3 3 3 25 25 26 7 7 15 7 7 16 8 8 17 8 8 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 7 21 22 21 22 22 6 10 10 2 6 6 8 9 9 4 23 23 11 12 12 13 14 14 5 24 24 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 19 33 33 20 34 34 20 35 35 16 36 36 18 37 37 117.4197 113.9584 109.4553 106.4954 109.1263 110.4243 107.1451 117.4673 123.1669 119.3473 116.7873 121.4403 121.7701 124.1855 117.2122 118.6008 121.3167 119.6847 118.9976 120.3193 121.1058 118.5707 121.9079 119.912 118.1387 125.1416 115.5218 119.325 110.5401 111.8427 111.3829 108.6391 107.0926 107.1512 120.7504 119.2053 120.0442 120.8582 119.4133 119.7278 120.9309 119.5532 119.4912 120.9972 119.2252 119.7661 120.2282 119.8476 119.9241 120.0946 119.8633 120.0421 120.3043 119.6522 120.0415 120.2182 119.7144 120.0666 119.4978 120.2576 120.2446 119.41 120.2853 120.3046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 9 9 4 4 7 7 21 21 22 22 4 4 21 21 22 22 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 2 2 3 3 9 9 3 3 8 8 2 2 12 12 2 2 11 11 5 5 14 14 5 5 13 13 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 2 6 5 24 1 6 1 6 1 6 11 12 11 12 11 12 8 9 8 9 4 23 4 23 25 26 27 25 26 27 3 23 3 23 13 14 13 14 1 24 1 24 15 28 15 28 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 20 34 20 34 20 35 20 35 16 36 16 36 15 36 15 36 18 37 18 37 17 37 17 -179.3323 0.1224 0.1451 -178.5948 -121.0082 59.5391 116.4972 -62.9555 0.9871 -178.4656 56.1924 -124.5596 178.8672 -1.8848 -63.6109 115.6372 -179.8544 -0.2952 -1.4307 178.1284 0.5588 -179.8077 -177.9274 1.7061 -151.2219 -30.0312 89.8455 27.1735 148.3642 -91.7591 -0.4854 179.8786 178.942 -0.694 -49.5665 132.817 130.8801 -46.7364 -0.0533 178.6425 179.5313 -1.7729 179.1268 -0.7563 -0.1401 179.9768 -179.1492 0.5497 0.1117 179.8106 -177.874 0.3073 -0.2168 177.9644 177.9732 -3.2607 0.2676 179.0338 0.1013 -179.7645 179.9835 0.1176 -0.0443 179.8857 -179.7423 0.1878 -0.0002 179.4908 -178.1826 1.3085 -0.1014 179.587 -178.861 0.8275 -0.0311 -179.9603 179.8346 -0.0946 0.0028 179.932 -179.9272 0.002 0.1717 -179.9347 -179.3174 0.5763 -0.1213 179.985 -179.8087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:10,19,20,15,16,17,18,11,12,13,14,6,2,9,3,7,8,4,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3s4;s2;s5;s1s5;s3;s7;s7;s8;s8;s11;s12;s13;s14;s15s16;s17s18;s2;s2;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438459 0.000000 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0.10161 1.17439 0.81411 0.75550 0.51177 0.84756 0.92619 0.84698 0.17025 -0.00587 0.19007 1.17439 0.81412 0.75638 0.50831 0.92184 0.93156 0.76693 -0.02614 0.14024 0.23603 1.17439 0.81412 0.75639 0.50823 0.93206 0.92235 0.76581 0.06915 0.05679 0.22414 1.17438 0.81415 0.75459 0.52338 0.85272 0.92148 0.84852 0.18192 0.01247 0.16791 1.17439 0.81415 0.75523 0.52300 0.94202 0.90841 0.77080 0.13497 -0.00489 0.22734 0.50887 0.26935 0.50226 0.25367 0.51761 0.22254 0.51654 0.21790 0.51385 0.25294 0.50862 0.24424 0.50878 0.24138 0.51843 0.23001 0.52089 0.23729 0.51859 0.22881 0.51851 0.22948 0.51969 0.25218 0.52007 0.25214 0.51930 0.24869 0.51928 0.24885 0.51984 0.24904 0.51937 0.24727 -1.2235 0.2152 2.5554 2.8413 -105.3360 -107.3505 -121.4818 0.8312 3.6709 0.4081 6.0534 4.0389 -10.0924 0.8312 3.6709 0.4081 -66.4494 -28.4381 13.5833 5.4343 -8.8137 34.6206 15.0486 -5.3900 4.3675 8.7889 -8522.8477 -764.5847 -935.0200 -131.5790 40.0964 -107.1832 28.2689 -130.1695 59.7450 -1468.7056 -1676.3458 -288.5119 -37.3411 -50.0772 -36.7229 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 0 242.20999999999987 AuxInfo=1/0/N:10,19,20,15,16,17,18,11,12,13,14,6,2,9,3,7,8,4,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3s4;s2;s5;s1s5;s3;s7;s7;s8;s8;s11;s12;s13;s14;s15s16;s17s18;s2;s2;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.466368 0.000000 2.865782 3.872285 0.000000 1.370263 1.524113 2.467253 0.000000 2.471418 4.335680 1.432301 2.812074 0.000000 2.429685 2.568453 1.415162 1.415188 2.433924 0.000000 3.582593 1.527947 4.501898 2.559069 5.168071 3.169255 0.000000 3.795921 5.822281 2.585143 4.300498 1.492865 3.840799 6.631366 0.000000 1.361772 3.715710 2.436875 2.334661 1.422493 2.735545 4.722664 2.507045 0.000000 4.382342 5.098499 1.518095 3.845767 2.595227 2.532414 5.518239 3.101986 3.862126 0.000000 3.828576 2.557610 4.801231 3.121388 5.296589 3.703914 1.419944 6.652442 4.821561 5.824653 0.000000 4.861509 2.565179 5.367108 3.690242 6.257116 3.993220 1.417127 7.716640 5.970937 6.130357 2.439091 0.000000 4.895816 6.741478 3.210037 5.236560 2.548642 4.555344 7.310884 1.422170 3.680975 3.198438 7.164481 8.335057 0.000000 4.364421 6.581065 3.735542 5.111616 2.524204 4.871769 7.590449 1.422847 3.046841 4.284340 7.692436 8.712354 2.440428 0.000000 5.204256 3.859498 5.850419 4.457637 6.452173 4.815023 2.461274 7.736311 6.108076 6.664117 1.411443 2.819522 8.064590 8.869185 0.000000 6.009329 3.867972 6.326200 4.876656 7.265213 5.043959 2.463007 8.672273 7.055037 6.935226 2.822037 1.414743 9.123963 9.770987 2.443521 0.000000 6.151226 8.113943 4.578327 6.600177 3.842436 5.946176 8.713127 2.465603 4.859645 4.402019 8.528029 9.746610 1.411659 2.819138 9.400694 10.522300 0.000000 5.737898 7.981683 4.961736 6.502092 3.827145 6.192605 8.949758 2.467205 4.399548 5.245152 8.977165 10.071860 2.821020 1.411895 10.100559 11.088883 2.442085 0.000000 6.156051 4.378016 6.541240 5.192424 7.354326 5.395559 2.850166 8.685017 7.118041 7.180965 2.451151 2.450118 9.005009 9.845500 1.415656 1.413063 10.366971 11.105921 0.000000 6.512950 8.666148 5.310151 7.148636 4.348540 6.652571 9.454723 2.856316 5.157732 5.299616 9.354372 10.542441 2.451115 2.449983 10.345227 11.434636 1.414321 1.413999 11.347772 0.000000 3.166792 1.107335 4.214859 2.161796 4.820887 2.890443 2.160915 6.289814 4.329457 5.289942 3.458423 2.628467 7.264576 6.969765 4.621933 4.041075 8.624312 8.377795 4.859069 9.122756 0.000000 2.461012 1.105311 4.588393 2.121625 4.749843 3.433997 2.176018 6.180230 3.821299 5.942584 2.892431 3.260820 7.196147 6.780020 4.214865 4.479532 8.518801 8.170782 4.866564 8.955431 1.780317 0.000000 3.407284 2.769611 2.177219 2.169782 3.434962 1.096048 3.011954 4.750666 3.830898 2.727542 3.721167 3.458414 5.306508 5.827416 4.631267 4.424966 6.684868 7.106086 4.936604 7.480991 2.854324 3.815417 0.000000 2.084384 4.550638 3.436433 3.308245 2.180581 3.831763 5.581239 2.697939 1.096866 4.765705 5.562427 6.889569 3.883624 2.816585 6.838797 7.960340 4.838833 4.033654 7.942816 4.907576 5.192250 4.437020 4.926648 0.000000 4.846238 5.074591 2.167639 4.051687 3.450863 2.660052 5.431850 4.108182 4.569116 1.103743 5.941020 5.803612 4.283016 5.184573 6.719744 6.600173 5.435009 6.171064 7.025139 6.283587 5.064445 6.025936 2.442242 5.550336 0.000000 4.916711 5.939339 2.183310 4.601120 2.777641 3.405120 6.508912 2.778620 4.156362 1.102888 6.825474 7.159914 2.794568 3.764398 7.715170 8.014995 3.774795 4.540476 8.272411 4.550120 6.085238 6.705835 3.718468 4.901783 1.792408 0.000000 4.912678 5.573340 2.180651 4.371806 3.132354 3.082472 5.732442 3.487665 4.384060 1.106920 5.812276 6.326567 3.165409 4.810258 6.466553 6.934686 4.321745 5.639917 7.002124 5.444088 5.897435 6.431103 3.173975 5.242022 1.778119 1.778104 0.000000 3.258217 2.750346 4.555859 2.929756 4.768786 3.668924 2.176890 6.043549 4.151529 5.720108 1.096746 3.432207 6.574716 7.025984 2.178322 3.918783 7.890775 8.271645 3.444745 8.660124 3.815359 2.848384 3.989633 4.757604 6.031837 6.635273 5.702984 0.000000 5.160749 2.767987 5.572767 3.939487 6.523310 4.180010 2.177203 7.988230 6.274118 6.268359 3.434737 1.097452 8.694285 8.900801 3.916963 2.178466 10.098563 10.277404 3.442201 10.824121 2.366446 3.488750 3.550507 7.217996 5.794841 7.240919 6.610415 4.339777 0.000000 4.980681 6.538373 3.024574 5.101771 2.769454 4.282101 6.890073 2.181617 3.948923 2.823469 6.652354 7.841987 1.095463 3.436200 7.412280 8.499510 2.171496 3.916118 8.307511 3.439152 7.104658 7.093743 4.893960 4.344080 3.898371 2.702058 2.444257 6.138313 8.272391 0.000000 4.013069 6.237691 3.939625 4.867343 2.724199 4.849813 7.407919 2.179231 2.838733 4.712718 7.637004 8.534755 3.434703 1.096157 8.906645 9.691506 3.915184 2.175250 9.861936 3.440938 6.547562 6.325273 5.837552 2.506035 5.483880 4.285948 5.398248 6.984558 8.643169 4.344418 0.000000 5.716162 4.732318 6.372301 5.154074 6.844752 5.502074 3.451364 8.013731 6.496040 7.165795 2.175708 3.915652 8.220301 9.163579 1.096141 3.437769 9.489623 10.318810 2.180321 10.471998 5.590142 4.979310 5.424267 7.122695 7.342076 8.186146 6.841270 2.506094 5.013093 7.527596 9.277919 0.000000 6.978859 4.742752 7.132818 5.787656 8.163994 5.853212 3.452319 9.565182 8.020975 7.607199 3.918159 2.178841 9.995928 10.668601 3.438974 1.096136 11.390772 11.986216 2.179252 12.321087 4.720051 5.373065 5.106360 8.956515 7.144001 8.680885 7.611099 5.014903 2.504752 9.348710 10.582576 4.346549 0.000000 7.025061 8.875910 5.285568 7.385827 4.719959 6.641310 9.337931 3.453507 5.780769 4.904105 9.062843 10.323752 2.173536 3.914911 9.811342 10.990140 1.095827 3.437303 10.755700 2.180123 9.413519 9.332050 7.286288 5.801704 5.903842 4.310232 4.604929 8.450954 10.724162 2.493181 5.010986 9.824115 11.835517 0.000000 6.374357 8.660190 5.866844 7.229516 4.697579 7.028994 9.728914 3.455291 5.085211 6.202345 9.807046 10.864833 3.916781 2.174385 10.982406 11.940599 3.437507 1.095786 11.998400 2.180069 9.007389 8.762309 7.961516 4.581440 7.069452 5.462702 6.673104 9.079821 11.020860 5.011890 2.499287 11.217495 12.838884 4.346705 0.000000 7.201232 5.473863 7.468627 6.255915 8.303235 6.385505 3.946030 9.584198 8.117803 8.001448 3.444705 3.444514 9.800713 10.788148 2.183675 2.181199 11.133043 12.012593 1.095865 12.175801 5.934529 5.940531 5.880889 8.927112 7.830924 9.099188 7.719166 4.350710 4.348396 9.035150 10.857402 2.514665 2.513808 11.444576 12.932685 0.000000 7.582632 9.759017 6.385703 8.242693 5.444110 7.739617 10.542439 3.951940 6.223242 6.284208 10.412749 11.630231 3.444497 3.443846 11.377555 12.505301 2.182569 2.182486 12.391969 1.095624 10.212892 10.032264 8.549887 5.904773 7.244027 5.477803 6.376765 9.699935 11.914375 4.343436 4.346645 11.464076 13.389179 2.515471 2.515851 13.198805 0.000000 0.9663824 0.1378649 0.1332487 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10228 LenP2D= 32888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.70D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -787.597367469197 -787.713265238594 -0.115897769397 -787.880395448256 -0.167130209662 -787.881809576047 -0.001414127791 -787.890364684145 -0.008555108098 -787.890866261239 -0.000501577094 -787.890912266920 -0.000046005680 -787.890916746886 -0.000004479966 -787.890907296256 0.000009450629 -787.890907431862 -0.000000135606 -787.890907482990 -0.000000051128 -787.890907649131 -0.000000166141 -787.890907655481 -0.000000006350 -787.890907656086 -0.000000000605 -787.890907656156 -0.000000000070 -787.890907656162 -0.000000000006 -787.890907656 16 7.845378457298e+02 -4.528336346764e+03 1.606429225123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81357086e-01 8.46807976e-02 1.00535787e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002930485 -0.000976121 -0.007327593 0.005376143 0.007674327 -0.014758499 0.003041939 0.001743665 0.004167797 -0.001207977 0.000096316 -0.010017658 -0.001006759 -0.001600021 -0.006510131 0.002723124 -0.000141373 -0.002637895 -0.001367876 0.009014700 -0.004940774 0.006746594 0.001483840 -0.000760560 0.001430825 0.000085984 -0.003112248 -0.006173081 0.000530054 0.012140553 -0.003033432 -0.003249326 -0.002804508 0.000746566 0.002349738 0.001417251 0.002522715 -0.004299012 0.001247033 0.000118059 0.005024970 -0.001442274 0.000165890 -0.010651237 -0.000809177 0.006506462 0.005553410 0.007702078 -0.003274639 -0.010264383 0.002869499 -0.008115646 0.007530365 -0.001399583 0.006676154 -0.004557480 0.006055068 -0.009945818 -0.002196389 0.001583505 0.001679519 -0.002307731 0.003304241 -0.007324969 -0.000319747 0.006637531 0.002702454 0.001059178 0.003382798 -0.000389875 0.000062297 0.001328690 0.004355540 0.001271902 0.000586692 -0.003101705 0.001133864 0.000442136 -0.002160437 -0.001964721 0.001066076 -0.002769452 -0.001849339 -0.003277335 -0.000994991 0.006058480 -0.000892840 0.003767820 -0.003155315 0.000340956 0.001847159 0.004341936 -0.001407405 0.000684130 -0.004955170 -0.000166930 0.003195159 0.002404894 0.003396313 -0.001471589 -0.004501768 0.001197106 -0.003538039 0.003313074 -0.000649561 0.003802781 -0.002567130 0.003318954 -0.005143235 -0.001176732 0.000730695 0.014758499 0.004408460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -787.899627312394 -787.899648652711 -0.000021340317 -787.899648688699 -0.000000035988 -787.899648703329 -0.000000014630 -787.899648716819 -0.000000013490 -787.899648717757 -0.000000000938 -787.899648717802 -0.000000000045 -787.899648717815 -0.000000000014 -787.899648718 8 7.837089840973e+02 -4.490526586750e+03 1.587970993761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -13.992234 -9.941757 -9.932807 -9.930588 -9.923566 -9.922124 -9.913676 -9.912054 -9.911719 -9.911413 -9.911219 -9.910374 -9.907956 -9.904143 -9.903260 -9.902797 -9.902118 -9.899697 -9.899168 -9.898673 -0.862488 -0.786208 -0.774722 -0.747921 -0.721981 -0.696593 -0.679650 -0.670466 -0.665008 -0.643209 -0.619004 -0.572181 -0.554237 -0.542796 -0.542004 -0.529099 -0.511554 -0.471291 -0.458370 -0.449572 -0.433576 -0.419765 -0.408427 -0.404585 -0.398085 -0.393911 -0.384252 -0.375747 -0.375511 -0.369982 -0.366583 -0.359888 -0.347015 -0.338687 -0.333583 -0.327474 -0.324087 -0.311110 -0.307199 -0.300922 -0.297234 -0.292365 -0.252075 -0.241003 -0.231505 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3.119447 2.751316 1.858144 2.397755 2.526270 2.874441 2.745096 2.366671 2.169371 1.965614 2.153412 2.063596 2.226979 2.713900 2.323649 2.417282 2.293601 2.169896 2.439263 2.664395 2.864715 2.914225 2.930890 2.942778 2.948185 2.771133 2.932587 2.941314 2.938276 2.956387 2.960063 2.791942 2.928326 3.065200 3.008625 2.784104 2.706598 2.606273 2.673476 2.688036 2.857240 2.659846 2.591043 2.608706 2.999148 2.673231 2.688095 2.719799 2.697397 2.797168 2.747391 2.735605 2.860178 2.917240 2.913204 3.909598 57.410982 57.407856 57.407806 57.414805 57.407075 57.407624 57.406634 57.406433 57.406004 57.392357 57.400142 57.399955 57.396504 57.392243 57.385426 57.397970 57.387622 57.380178 57.382994 80.068052 7.837089840973D+02 PT5295.700S 2017-10-17T02:33:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.010122 -0.666245 0.343708 0.137346 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217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -13.99223 -9.94176 -9.93281 -9.93059 -9.92357 -9.92212 -9.91368 -9.91205 -9.91172 -9.91141 -9.91122 -9.91037 -9.90796 -9.90414 -9.90326 -9.90280 -9.90212 -9.89970 -9.89917 -9.89867 -0.86249 -0.78621 -0.77472 -0.74792 -0.72198 -0.69659 -0.67965 -0.67047 -0.66501 -0.64321 -0.61900 -0.57218 -0.55424 -0.54280 -0.54200 -0.52910 -0.51155 -0.47129 -0.45837 -0.44957 -0.43358 -0.41976 -0.40843 -0.40458 -0.39809 -0.39391 -0.38425 -0.37575 -0.37551 -0.36998 -0.36658 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15978 0.83026 0.88914 0.75695 0.95499 0.83762 1.12713 -0.05420 0.25660 0.25293 1.17421 0.81410 0.71945 0.72704 0.85851 0.90291 0.93954 0.08703 0.19196 0.23984 1.17444 0.81388 0.75671 0.42049 0.90935 0.74897 0.90309 -0.10581 0.17648 -0.11806 1.17445 0.81397 0.76783 0.38387 0.89222 0.76222 0.88863 -0.06788 0.19000 0.05584 1.17434 0.81382 0.74878 0.48370 0.89711 0.79351 0.91735 -0.13912 0.20932 -0.14576 1.17434 0.81391 0.74839 0.56147 0.91315 0.78685 0.92908 0.09459 0.24455 0.17103 1.17443 0.81401 0.75749 0.39029 0.85037 0.90802 0.81202 -0.00830 -0.25497 0.05316 1.17436 0.81385 0.75099 0.48375 0.90079 0.84262 0.85497 -0.10133 -0.01462 0.00566 1.17441 0.81397 0.76264 0.55261 0.87459 0.76660 0.94455 0.23614 0.23177 0.20581 1.17418 0.81428 0.72209 0.74176 0.93823 0.92499 0.87239 0.23854 0.22870 0.16724 1.17439 0.81403 0.75152 0.56026 0.87387 0.91364 0.82581 0.17448 0.06496 0.22915 1.17440 0.81406 0.75165 0.55278 0.86071 0.93014 0.81979 0.13435 0.21590 0.19151 1.17439 0.81399 0.75239 0.55489 0.92409 0.83958 0.84705 0.10342 0.16600 0.20299 1.17440 0.81399 0.75200 0.56601 0.91269 0.85013 0.84565 0.04973 0.22906 0.21894 1.17442 0.81413 0.75543 0.52514 0.85504 0.93588 0.81191 0.05625 0.15380 0.14333 1.17442 0.81415 0.75521 0.52290 0.86688 0.91434 0.82119 0.16586 -0.02134 0.21062 1.17441 0.81414 0.75479 0.52470 0.91050 0.84636 0.84779 -0.00273 0.19383 0.17320 1.17442 0.81414 0.75515 0.52644 0.92036 0.83631 0.84712 0.06947 0.12625 0.15860 1.17442 0.81417 0.75456 0.53599 0.86722 0.91617 0.81928 0.15429 0.03654 0.17640 1.17442 0.81416 0.75518 0.53740 0.93222 0.83262 0.83670 0.13998 0.11558 0.10438 0.51058 0.27289 0.50619 0.24401 0.51426 0.24165 0.51719 0.22011 0.51040 0.25684 0.50779 0.24222 0.50746 0.25844 0.51519 0.23751 0.51673 0.25244 0.51706 0.24763 0.51561 0.23485 0.51623 0.25945 0.51640 0.25947 0.51606 0.25601 0.51590 0.25608 0.51605 0.25695 0.51577 0.25327 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.011195 -0.654592 0.320441 0.138843 0.246953 -0.437364 0.503492 0.288955 -0.563091 -0.822403 -0.382130 -0.445289 -0.378773 -0.412606 -0.225340 -0.224224 -0.237003 -0.228266 -0.249044 -0.242645 0.216534 0.249801 0.244087 0.262697 0.232756 0.249989 0.234098 0.247300 0.230825 0.235311 0.249535 0.224320 0.224122 0.227928 0.228019 0.227002 0.230959 0.00000 -4.88687900e-01 -2.76033259e-02 9.92781558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2421 -0.0702 2.5234 2.8134 -104.2777 -111.8645 -117.5607 2.3056 5.7460 -0.9308 6.9566 -0.6302 -6.3265 2.3056 5.7460 -0.9308 -55.0804 -30.6110 10.6776 24.4642 -23.6268 20.1196 -9.3464 -8.2646 7.0801 20.6762 -8777.8024 -770.3389 -981.3786 -74.1699 183.1717 -149.2894 63.2881 -150.8161 77.6593 -1601.1875 -1707.0028 -283.6087 -68.1393 -67.3230 -44.1934 0 -787.8996487 6.087E-9 6.188E-6 5.1720798,-0.4685186,-4.7035611,1.7141635,4.2719814,-0.6920212 C01 [X(C19H17N1)] -0.4886879 -0.0276033 0.9927816 @ -0.000001711 -0.000007679 -0.000002540 -0.000002696 -0.000001568 -0.000004233 0.000000321 -0.000010777 0.000007491 -0.000002098 0.000029456 0.000005770 0.000004414 0.000001543 -0.000005072 0.000000725 -0.000001558 -0.000006304 0.000003454 -0.000001464 0.000002378 -0.000010908 0.000017095 -0.000023383 0.000004720 0.000002333 0.000007526 -0.000001620 0.000002123 0.000003421 0.000002917 -0.000000659 -0.000004192 -0.000001015 -0.000003477 0.000001892 -0.000014051 -0.000012761 0.000009639 0.000015929 -0.000003616 0.000011363 0.000000086 -0.000000380 0.000000985 0.000000684 -0.000002542 -0.000000027 0.000016859 -0.000003886 0.000000358 -0.000005948 -0.000004935 0.000002568 -0.000001755 -0.000001045 -0.000002054 -0.000002957 0.000010480 -0.000009745 -0.000001471 -0.000003629 0.000008630 -0.000001308 0.000003155 0.000002483 -0.000001063 -0.000003147 0.000004200 -0.000000070 0.000001949 -0.000001345 0.000001254 -0.000005078 0.000001564 0.000003007 -0.000000520 0.000003775 -0.000002746 -0.000004039 -0.000002490 -0.000000956 0.000003018 -0.000001513 -0.000000203 -0.000001092 0.000002707 0.000002499 -0.000000819 -0.000005090 -0.000003062 0.000005366 0.000001001 -0.000000512 0.000000348 -0.000004331 0.000000319 -0.000004044 0.000001215 -0.000002652 -0.000001230 -0.000004642 0.000000855 0.000004366 0.000001049 0.000000544 -0.000001874 -0.000002509 0.000000216 0.000000585 -0.000000544 242.20999999999987 AuxInfo=1/0/N:10,19,20,15,16,17,18,11,12,13,14,6,2,9,3,7,8,4,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3s4;s2;s5;s1s5;s3;s7;s7;s8;s8;s11;s12;s13;s14;s15s16;s17s18;s2;s2;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000182518 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:10,19,20,15,16,17,18,11,12,13,14,6,2,9,3,7,8,4,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3s4;s2;s5;s1s5;s3;s7;s7;s8;s8;s11;s12;s13;s14;s15s16;s17s18;s2;s2;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15588.inp" -scrdir="/scratch/" chk=000182518-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 000182518 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000123 0.000032 0.075490 0.028481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.514883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.9470001021 234 548 234 69 69 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 37 37 37 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 0 242.20999999999987 AuxInfo=1/0/N:10,19,20,15,16,17,18,11,12,13,14,6,2,9,3,7,8,4,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3s4;s2;s5;s1s5;s3;s7;s7;s8;s8;s11;s12;s13;s14;s15s16;s17s18;s2;s2;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.466368 0.000000 2.865782 3.872286 0.000000 1.370263 1.524113 2.467254 0.000000 2.471418 4.335681 1.432301 2.812074 0.000000 2.429685 2.568453 1.415162 1.415188 2.433923 0.000000 3.582593 1.527947 4.501898 2.559069 5.168071 3.169255 0.000000 3.795922 5.822281 2.585143 4.300498 1.492865 3.840798 6.631366 0.000000 1.361772 3.715710 2.436875 2.334660 1.422493 2.735545 4.722663 2.507046 0.000000 4.382342 5.098499 1.518095 3.845768 2.595227 2.532414 5.518239 3.101986 3.862126 0.000000 3.828575 2.557610 4.801231 3.121388 5.296589 3.703914 1.419944 6.652441 4.821561 5.824653 0.000000 4.861508 2.565178 5.367108 3.690241 6.257116 3.993220 1.417126 7.716639 5.970937 6.130357 2.439091 0.000000 4.895816 6.741478 3.210037 5.236560 2.548642 4.555344 7.310884 1.422170 3.680975 3.198437 7.164481 8.335057 0.000000 4.364422 6.581065 3.735542 5.111616 2.524204 4.871768 7.590449 1.422847 3.046842 4.284340 7.692436 8.712354 2.440428 0.000000 5.204255 3.859498 5.850418 4.457636 6.452173 4.815022 2.461274 7.736310 6.108075 6.664117 1.411443 2.819521 8.064590 8.869185 0.000000 6.009329 3.867972 6.326200 4.876657 7.265213 5.043960 2.463007 8.672273 7.055037 6.935226 2.822038 1.414743 9.123962 9.770987 2.443520 0.000000 6.151226 8.113943 4.578326 6.600177 3.842435 5.946176 8.713127 2.465602 4.859645 4.402019 8.528028 9.746609 1.411659 2.819137 9.400693 10.522300 0.000000 5.737898 7.981683 4.961736 6.502092 3.827145 6.192605 8.949757 2.467205 4.399548 5.245152 8.977165 10.071860 2.821021 1.411895 10.100559 11.088882 2.442085 0.000000 6.156050 4.378016 6.541240 5.192424 7.354326 5.395559 2.850166 8.685017 7.118040 7.180965 2.451151 2.450118 9.005009 9.845500 1.415656 1.413063 10.366970 11.105921 0.000000 6.512950 8.666148 5.310150 7.148636 4.348540 6.652571 9.454723 2.856315 5.157732 5.299615 9.354372 10.542440 2.451115 2.449983 10.345226 11.434636 1.414321 1.414000 11.347771 0.000000 3.166791 1.107334 4.214859 2.161795 4.820887 2.890443 2.160915 6.289814 4.329457 5.289942 3.458423 2.628467 7.264575 6.969765 4.621932 4.041076 8.624312 8.377794 4.859069 9.122756 0.000000 2.461012 1.105311 4.588394 2.121624 4.749843 3.433997 2.176018 6.180231 3.821299 5.942584 2.892431 3.260820 7.196147 6.780021 4.214864 4.479532 8.518800 8.170782 4.866564 8.955430 1.780317 0.000000 3.407283 2.769611 2.177219 2.169782 3.434961 1.096048 3.011954 4.750666 3.830898 2.727542 3.721167 3.458414 5.306507 5.827416 4.631266 4.424966 6.684868 7.106086 4.936603 7.480990 2.854324 3.815417 0.000000 2.084384 4.550638 3.436434 3.308246 2.180582 3.831763 5.581239 2.697939 1.096866 4.765705 5.562427 6.889569 3.883624 2.816585 6.838797 7.960340 4.838833 4.033653 7.942816 4.907576 5.192250 4.437020 4.926647 0.000000 4.846238 5.074591 2.167639 4.051687 3.450863 2.660052 5.431850 4.108181 4.569115 1.103742 5.941020 5.803612 4.283015 5.184573 6.719744 6.600173 5.435008 6.171063 7.025138 6.283586 5.064445 6.025936 2.442242 5.550336 0.000000 4.916710 5.939339 2.183310 4.601120 2.777641 3.405119 6.508911 2.778619 4.156361 1.102888 6.825474 7.159914 2.794568 3.764398 7.715169 8.014994 3.774794 4.540476 8.272411 4.550119 6.085238 6.705835 3.718468 4.901783 1.792408 0.000000 4.912678 5.573341 2.180651 4.371807 3.132355 3.082472 5.732441 3.487665 4.384060 1.106921 5.812276 6.326567 3.165409 4.810259 6.466553 6.934686 4.321745 5.639917 7.002123 5.444088 5.897435 6.431103 3.173975 5.242022 1.778119 1.778105 0.000000 3.258216 2.750346 4.555860 2.929756 4.768786 3.668924 2.176890 6.043549 4.151528 5.720108 1.096746 3.432206 6.574716 7.025984 2.178322 3.918784 7.890775 8.271644 3.444745 8.660124 3.815358 2.848383 3.989632 4.757604 6.031837 6.635273 5.702984 0.000000 5.160749 2.767987 5.572768 3.939487 6.523310 4.180011 2.177203 7.988231 6.274118 6.268359 3.434738 1.097452 8.694286 8.900802 3.916963 2.178467 10.098563 10.277404 3.442201 10.824121 2.366446 3.488750 3.550507 7.217997 5.794841 7.240919 6.610415 4.339777 0.000000 4.980682 6.538374 3.024574 5.101772 2.769454 4.282101 6.890073 2.181617 3.948924 2.823468 6.652354 7.841987 1.095462 3.436199 7.412280 8.499510 2.171495 3.916119 8.307511 3.439151 7.104658 7.093743 4.893960 4.344081 3.898371 2.702058 2.444257 6.138313 8.272392 0.000000 4.013069 6.237691 3.939625 4.867343 2.724199 4.849813 7.407918 2.179231 2.838733 4.712717 7.637003 8.534755 3.434703 1.096157 8.906644 9.691506 3.915183 2.175249 9.861935 3.440938 6.547562 6.325273 5.837551 2.506035 5.483880 4.285947 5.398248 6.984557 8.643170 4.344418 0.000000 5.716161 4.732318 6.372301 5.154074 6.844752 5.502074 3.451364 8.013731 6.496040 7.165795 2.175708 3.915652 8.220301 9.163579 1.096142 3.437768 9.489623 10.318809 2.180321 10.471998 5.590141 4.979309 5.424267 7.122695 7.342076 8.186146 6.841270 2.506094 5.013093 7.527596 9.277918 0.000000 6.978858 4.742751 7.132818 5.787656 8.163994 5.853212 3.452319 9.565182 8.020974 7.607198 3.918159 2.178841 9.995928 10.668601 3.438974 1.096135 11.390771 11.986215 2.179252 12.321086 4.720051 5.373064 5.106360 8.956515 7.144001 8.680885 7.611099 5.014903 2.504751 9.348710 10.582576 4.346549 0.000000 7.025061 8.875910 5.285568 7.385827 4.719958 6.641310 9.337930 3.453506 5.780769 4.904105 9.062842 10.323751 2.173535 3.914911 9.811342 10.990140 1.095827 3.437303 10.755700 2.180123 9.413519 9.332049 7.286288 5.801704 5.903841 4.310232 4.604929 8.450954 10.724162 2.493181 5.010986 9.824115 11.835516 0.000000 6.374357 8.660191 5.866844 7.229516 4.697579 7.028994 9.728913 3.455291 5.085211 6.202345 9.807045 10.864833 3.916781 2.174385 10.982406 11.940599 3.437507 1.095786 11.998400 2.180070 9.007389 8.762309 7.961516 4.581439 7.069452 5.462702 6.673104 9.079820 11.020861 5.011890 2.499287 11.217495 12.838883 4.346705 0.000000 7.201231 5.473863 7.468627 6.255915 8.303235 6.385505 3.946030 9.584198 8.117802 8.001448 3.444706 3.444514 9.800713 10.788148 2.183675 2.181198 11.133043 12.012593 1.095865 12.175801 5.934529 5.940531 5.880888 8.927113 7.830924 9.099188 7.719166 4.350711 4.348396 9.035151 10.857401 2.514665 2.513807 11.444576 12.932685 0.000000 7.582633 9.759017 6.385703 8.242694 5.444110 7.739617 10.542439 3.951940 6.223243 6.284208 10.412749 11.630230 3.444498 3.443846 11.377555 12.505301 2.182569 2.182486 12.391969 1.095625 10.212892 10.032265 8.549887 5.904773 7.244027 5.477804 6.376766 9.699935 11.914375 4.343436 4.346645 11.464076 13.389179 2.515471 2.515851 13.198805 0.000000 C19H17N 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 0 242.20999999999987 AuxInfo=1/0/N:10,19,20,15,16,17,18,11,12,13,14,6,2,9,3,7,8,4,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37N2CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s3s4;s2;s5;s1s5;s3;s7;s7;s8;s8;s11;s12;s13;s14;s15s16;s17s18;s2;s2;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9663824 0.1378650 0.1332488 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= 11935 NPrTT= 61197 LenC2= 10228 LenP2D= 32888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.70D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -787.627677952228 -787.733770331334 -0.106092379106 -787.887640618479 -0.153870287145 -787.890748490503 -0.003107872024 -787.899150800451 -0.008402309948 -787.899536729203 -0.000385928753 -787.899565014545 -0.000028285342 -787.899569322162 -0.000004307617 -787.899615608583 -0.000046286421 -787.899615659518 -0.000000050935 -787.899615839952 -0.000000180434 -787.899615976531 -0.000000136579 -787.899615986478 -0.000000009947 -787.899615987131 -0.000000000653 -787.899615987197 -0.000000000065 -787.899615987223 -0.000000000026 -787.899615987 16 7.837091986743e+02 -4.490526828042e+03 1.587971013278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501086. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.66D+02 1.23D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 8.99D+01 1.73D+00. 111 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.11D-01 4.94D-02. 111 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 8.27D-05 1.03D-03. 75 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.64D-08 1.75D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.78D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.32D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 531 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.906 -10.140 178.361 23.139 4.098 146.347 500.833 -24.935 374.559 60.570 5.089 285.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2925.900S 2017-10-17T02:45:58.000+02:00 -13.99223 -9.94175 -9.93279 -9.93059 -9.92358 -9.92212 -9.91366 -9.91207 -9.91173 -9.91142 -9.91123 -9.91038 -9.90795 -9.90414 -9.90326 -9.90279 -9.90211 -9.89969 -9.89916 -9.89867 -0.86249 -0.78621 -0.77472 -0.74792 -0.72198 -0.69659 -0.67966 -0.67046 -0.66501 -0.64321 -0.61900 -0.57218 -0.55424 -0.54280 -0.54200 -0.52910 -0.51155 -0.47129 -0.45837 -0.44957 -0.43358 -0.41976 -0.40843 -0.40459 -0.39808 -0.39391 -0.38425 -0.37575 -0.37551 -0.36998 -0.36658 -0.35989 -0.34702 -0.33869 -0.33358 -0.32748 -0.32409 -0.31111 -0.30720 -0.30092 -0.29723 -0.29236 -0.25208 -0.24100 -0.23151 -0.22303 -0.21823 -0.21018 -0.19776 -0.06524 -0.05424 -0.04257 -0.03624 -0.03230 -0.02242 0.07112 0.08413 0.09340 0.09541 0.09986 0.10318 0.10533 0.11794 0.12485 0.13171 0.13463 0.13585 0.13894 0.13981 0.14829 0.15420 0.15739 0.16343 0.16599 0.17054 0.17836 0.18714 0.19436 0.19864 0.20710 0.21366 0.21643 0.22296 0.23352 0.23806 0.24611 0.25248 0.25740 0.26335 0.27079 0.27675 0.28432 0.29064 0.29372 0.29727 0.30603 0.31099 0.31544 0.32873 0.33144 0.33577 0.34244 0.34929 0.35206 0.35694 0.35945 0.36343 0.36833 0.37311 0.37529 0.37880 0.38425 0.38932 0.39679 0.40032 0.40463 0.40587 0.40783 0.41501 0.41846 0.42440 0.43537 0.44029 0.44475 0.45289 0.45607 0.45733 0.46457 0.48477 0.49587 0.50623 0.51484 0.51945 0.53184 0.53775 0.56385 0.56730 0.58960 0.59587 0.60395 0.61241 0.61806 0.62302 0.62898 0.63095 0.64650 0.65151 0.66515 0.67357 0.69791 0.71004 0.72186 0.74011 0.74595 0.77510 0.81718 0.83454 0.84791 0.90001 0.90701 0.91326 0.91809 0.92527 0.92997 0.93794 0.96852 0.97986 0.98708 1.00249 1.01263 1.02423 1.03706 1.05172 1.05708 1.08356 1.09781 1.11816 1.12687 1.15231 1.16503 1.17009 1.17655 1.21150 1.24376 1.25580 1.27863 1.30863 1.31818 1.34616 1.39121 1.40228 1.48779 1.49249 1.51308 22.28243 22.35107 22.45449 22.53138 22.54908 22.55128 22.56002 22.59462 22.60545 22.63110 22.64251 22.65139 22.67179 22.67909 22.69002 22.70780 22.76937 22.77360 22.78041 31.55659 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.011198 -0.654578 0.320449 0.138958 0.247010 -0.437432 0.503709 0.288769 -0.563064 -0.822410 -0.382101 -0.445412 -0.378674 -0.412503 -0.225357 -0.224194 -0.236993 -0.228262 -0.249075 -0.242609 0.216519 0.249767 0.244091 0.262669 0.232741 0.249967 0.234066 0.247229 0.230822 0.235281 0.249508 0.224312 0.224107 0.227919 0.228012 0.227015 0.230942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C C C C C C C C C C C C -0.011198 -0.188292 0.320449 0.138958 0.247010 -0.193341 0.503709 0.288769 -0.300395 -0.105636 -0.134872 -0.214590 -0.143393 -0.162995 -0.001045 -0.000087 -0.009074 -0.000250 -0.022060 -0.011667 0.00000 -4.51390284e-01 -8.68734971e-01 5.16561598e-01 3.09905754e+02 -1.01397428e+01 1.78361449e+02 2.31393269e+01 4.09756558e+00 1.46347058e+02 -4.6841 -4.1228 0.0001 0.0004 0.0008 2.6148 8.6838 22.1673 30.3793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1171 22.0524 30.3738 61.5132 73.1102 94.4480 156.8565 178.7876 186.7807 197.0418 227.0687 278.5046 314.0721 328.6457 392.5275 404.2983 407.6209 416.3380 457.9281 474.4548 507.8229 555.7034 559.6799 586.0778 615.0355 618.2750 644.0627 702.4820 706.4780 709.4205 733.7302 751.2650 772.6808 781.6602 819.0349 854.8968 855.5615 891.4838 914.0897 920.3479 927.7313 933.3618 950.0247 977.5336 978.0517 984.0036 990.2698 991.5663 995.3908 996.0839 1009.1965 1026.3618 1034.4052 1043.6289 1079.5339 1081.3132 1155.9184 1158.6948 1171.5130 1173.1329 1187.6537 1191.2056 1205.9090 1219.1130 1275.0607 1292.6600 1305.9507 1312.8182 1321.9175 1334.0231 1359.1460 1375.5104 1382.6353 1399.5372 1432.9623 1440.6881 1458.4141 1459.1858 1465.9825 1471.1690 1483.3839 1491.1674 1539.9897 1578.9871 1588.5934 1592.9380 1611.7419 1613.9645 2981.2782 2991.0320 3052.6617 3062.5496 3096.1265 3113.8826 3119.8606 3120.1840 3124.1398 3129.5748 3130.8664 3132.8137 3142.4396 3143.2870 3151.1188 3161.3900 3165.9304 4.2639 3.7995 5.1863 3.8825 4.8322 4.5528 1.0383 3.9209 4.4890 3.9980 4.8119 3.7015 2.2934 5.1541 3.5738 2.8168 2.8949 3.3287 2.9080 3.3488 4.1914 4.3390 5.2069 5.1087 6.2923 6.3203 4.4821 3.3386 1.7211 2.0469 4.1975 2.1810 2.0195 3.4802 3.4206 1.2442 1.2471 1.5631 1.5781 1.4196 2.4139 1.4695 1.9515 1.4088 1.3885 6.0330 6.2061 6.2065 1.3218 1.3179 1.5793 2.2151 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