Gaussian 09 GINC-KIMIK2067 CBGUSER 000260000 EM64L-G09RevD.01 20-Feb-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 272.2160999999998 0 1 AuxInfo=1/0/N:22,19,16,13,12,20,21,17,18,8,9,7,15,5,11,4,6,14,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s12;s11;s11;s13s16;s15s17;s15s18;s15;s7;s8;s9;s12;s13;s17;s18;s16;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11660.inp" -scrdir="/scratch/" chk=000260000.chk nprocshared=4 mem=3GB #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 000260000 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 3 4 4 4 5 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 10 14 3 10 14 5 7 12 8 13 7 9 10 23 9 24 25 14 17 18 16 26 19 27 20 21 22 19 30 20 28 21 29 31 32 33 34 35 36 1.4144 1.4145 1.355 1.3431 1.3441 1.42 1.4281 1.432 1.4322 1.431 1.3812 1.4321 1.452 1.0942 1.3699 1.0899 1.0912 1.4492 1.4068 1.4076 1.372 1.09 1.3725 1.0891 1.4063 1.4054 1.4922 1.4263 1.0893 1.3928 1.0916 1.3935 1.0938 1.0896 1.0888 1.0893 1.0987 1.0989 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 2 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 1 1 2 14 14 17 4 4 16 5 5 19 1 1 3 20 20 21 12 12 19 11 11 20 11 11 21 13 13 16 15 15 17 15 15 18 15 15 15 34 34 35 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 14 10 14 7 12 12 8 13 13 9 10 10 6 23 23 9 24 24 8 25 25 2 6 6 17 18 18 16 26 26 19 27 27 3 11 11 21 22 22 19 30 30 20 28 28 21 29 29 16 31 31 17 32 32 18 33 33 34 35 36 35 36 36 103.6542 108.8757 108.8564 119.4049 119.2519 121.3433 119.2223 119.155 121.6227 120.5872 119.858 119.5548 120.0671 119.2252 120.7076 120.6937 118.6021 120.7042 120.0248 118.552 121.4232 109.3257 117.955 132.7193 120.7132 119.365 119.9218 120.3468 118.6476 121.0056 120.3568 118.7057 120.9375 109.288 117.9021 132.8099 119.5141 120.2126 120.269 120.3869 120.8944 118.7187 119.9471 119.6492 120.4036 119.8316 119.7671 120.4013 120.5026 120.8487 118.6487 120.3498 119.9245 119.7257 120.4355 119.9737 119.5908 112.5039 112.495 110.6614 106.8555 107.0242 106.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 10 10 10 3 3 2 2 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 9 9 10 10 7 7 10 10 7 7 9 9 5 5 24 24 17 17 18 18 14 14 18 18 14 14 17 17 4 4 26 26 5 5 27 27 21 21 22 22 20 20 22 22 20 20 20 21 21 21 12 12 30 30 11 11 28 28 11 11 29 29 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 14 14 3 10 10 14 14 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 2 6 3 11 14 1 6 1 11 8 13 8 13 6 23 6 23 16 26 16 26 9 24 9 24 19 27 19 27 4 23 4 23 8 25 8 25 1 2 1 2 6 25 6 25 1 3 1 3 20 28 20 28 21 29 21 29 19 30 19 30 16 31 16 31 17 32 17 32 18 33 18 33 34 35 36 34 35 36 13 31 13 31 15 32 15 32 15 33 15 33 -0.0127 -179.9896 -0.0226 -179.9967 -0.0578 0.0432 -179.9845 0.0497 -179.9816 -0.0011 179.9989 179.999 -0.001 0.0005 179.9992 -179.9996 -0.0009 0.001 -179.9986 -179.9989 0.0015 0.0005 -179.9974 -179.9995 0.0026 0.0005 179.9995 -179.9995 -0.0005 0.0007 -179.998 -179.9995 0.0018 -0.0013 179.9976 179.9989 -0.0022 179.9695 -0.0009 -0.0307 179.9989 0.0007 -179.9981 179.9986 -0.0003 -0.0064 -179.9729 179.9907 0.0241 179.9545 -0.0416 -0.0426 179.9614 -179.9527 0.041 0.0444 -179.9619 -0.0004 -179.9996 179.9992 0.0 0.0001 -179.9996 -179.999 0.0014 0.1199 -179.8446 179.3629 -0.6017 -0.1182 179.8465 -179.3607 0.604 30.5915 151.3398 -89.0731 -150.1713 -29.423 90.1641 -0.0001 179.9996 179.9991 -0.0012 -0.04 179.9247 179.956 -0.0793 0.0364 -179.9284 -179.9573 0.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10244 LenP2D= 32694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00827 0.01402 0.01438 0.01545 0.01666 0.01704 0.01719 0.01732 0.01774 0.01782 0.01834 0.01878 0.01892 0.01936 0.01940 0.01997 0.02008 0.02049 0.02054 0.02062 0.02070 0.02090 0.02094 0.02095 0.02112 0.02114 0.02122 0.02170 0.02216 0.02272 0.03261 0.07150 0.07299 0.13360 0.15706 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16046 0.16211 0.17252 0.20495 0.22002 0.22012 0.22310 0.22808 0.23020 0.23626 0.24249 0.24408 0.24763 0.24997 0.25000 0.25002 0.25035 0.25076 0.33342 0.33575 0.33811 0.33926 0.34336 0.34371 0.34624 0.34666 0.34816 0.34835 0.34867 0.34899 0.34904 0.34940 0.35077 0.36212 0.37276 0.38166 0.38599 0.39053 0.39114 0.39727 0.39950 0.40955 0.41103 0.41551 0.41595 0.42210 0.44542 0.44738 0.45513 0.46359 0.47091 0.48242 0.48621 0.49902 0.52241 0.55653 0.57157 RFO step: Lambda=-5.76548962D-07. 1 2 3 0.00200065 0.00000180 0.00000000 0.00000075 0.00000025 0.00000025 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.68466 2.68472 2.70703 2.53403 2.53504 2.74221 2.69780 2.71332 2.71201 2.70718 2.65563 2.71834 2.75273 2.07047 2.63029 2.07152 2.06738 2.75104 2.68448 2.68759 2.63819 2.07162 2.64079 2.07204 2.68319 2.68612 2.86713 2.70669 2.06981 2.66130 2.06851 2.65736 2.06861 2.07010 2.07194 2.07183 2.08625 2.08614 2.09314 1.79508 1.86939 1.86919 2.08162 2.07669 2.12487 2.07235 2.07764 2.13319 2.09370 2.08413 2.10535 2.10760 2.09565 2.07994 2.11435 2.07494 2.09390 2.09674 2.07901 2.10744 1.94573 2.08464 2.25281 2.11959 2.08182 2.08176 2.10594 2.07507 2.10217 2.10633 2.07652 2.10033 1.94538 2.08825 2.24955 2.06122 2.11072 2.11109 2.09959 2.09704 2.08655 2.09515 2.08722 2.10081 2.09480 2.07606 2.11232 2.10016 2.09697 2.08605 2.11634 2.08293 2.08391 2.11707 2.08271 2.08340 1.94735 1.94727 1.93486 1.88780 1.87183 1.87125 -0.00071 3.14033 0.00199 -3.14119 0.00193 -0.00070 3.14151 -0.00246 3.14090 0.00008 -3.14146 3.14155 0.00001 -0.00002 3.14143 -3.14149 -0.00003 -0.00002 -3.14155 3.14145 -0.00009 -0.00007 3.14156 3.14147 -0.00009 0.00001 3.14157 -3.14153 0.00003 -0.00005 -3.14151 3.14125 -0.00021 0.00006 3.14159 -3.14123 0.00029 -3.14101 -0.00009 0.00028 3.14121 0.00000 -3.14152 3.14155 0.00003 0.00185 3.14155 3.13990 -0.00359 3.13868 0.00126 0.00063 -3.13679 -3.13862 -0.00123 -0.00049 3.13690 0.00001 -3.14155 3.14154 -0.00002 -0.00002 3.14156 -3.14158 0.00000 -0.00565 3.13476 3.11753 -0.02525 0.00579 -3.13464 -3.11738 0.02537 0.52754 2.64141 -1.55751 -2.63300 -0.51913 1.56514 0.00001 -3.14157 3.14157 -0.00001 0.00253 -3.13788 3.13991 -0.00050 -0.00280 3.13764 -3.14010 0.00034 0.00013 0.00013 0.00006 -0.00003 -0.00002 -0.00008 0.00010 0.00006 0.00006 0.00008 0.00000 0.00010 0.00004 0.00000 0.00004 0.00002 -0.00001 0.00005 0.00006 0.00001 0.00004 0.00002 0.00003 0.00002 0.00005 0.00004 0.00003 0.00008 0.00002 0.00006 -0.00001 0.00009 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00006 0.00006 0.00005 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00009 0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00008 0.00000 0.00008 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00009 -0.00003 -0.00010 0.00004 0.00004 0.00012 0.00005 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00020 -0.00047 0.00067 0.00008 -0.00001 -0.00007 -0.00002 0.00026 -0.00024 -0.00003 0.00003 -0.00001 0.00001 0.00017 -0.00018 0.00002 0.00024 -0.00025 -0.00004 0.00001 0.00003 -0.00008 0.00000 0.00008 0.00016 0.00013 0.00021 -0.00025 -0.00012 -0.00016 0.00117 0.00126 -0.00297 -0.00080 -0.00272 0.00088 0.00078 0.00358 0.00116 -0.00002 -0.00004 0.00001 0.00000 0.00007 0.00006 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00018 -0.00007 -0.00013 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00133 0.00126 -0.00156 0.00103 -0.00016 -0.00019 0.00007 0.00004 0.00012 0.00016 -0.00010 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00006 0.00013 0.00015 -0.00007 -0.00005 -0.00016 -0.00015 -0.00138 -0.00150 -0.00148 -0.00129 -0.00141 -0.00138 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00010 0.00009 0.00006 0.00005 2.68487 2.68489 2.70751 2.53380 2.53485 2.74173 2.69809 2.71346 2.71216 2.70741 2.65539 2.71853 2.75299 2.07047 2.63023 2.07152 2.06734 2.75128 2.68448 2.68750 2.63807 2.07164 2.64064 2.07206 2.68321 2.68612 2.86699 2.70694 2.06983 2.66137 2.06848 2.65750 2.06863 2.07012 2.07193 2.07182 2.08632 2.08623 2.09321 1.79534 1.86949 1.86925 2.08161 2.07681 2.12476 2.07249 2.07770 2.13300 2.09379 2.08433 2.10507 2.10754 2.09526 2.08038 2.11427 2.07479 2.09412 2.09667 2.07888 2.10764 1.94551 2.08424 2.25343 2.11942 2.08193 2.08182 2.10586 2.07492 2.10241 2.10625 2.07636 2.10058 1.94518 2.08779 2.25021 2.06130 2.11071 2.11102 2.09957 2.09730 2.08631 2.09513 2.08725 2.10080 2.09481 2.07623 2.11214 2.10018 2.09721 2.08580 2.11630 2.08294 2.08394 2.11699 2.08271 2.08348 1.94751 1.94740 1.93507 1.88755 1.87171 1.87109 0.00046 3.14158 -0.00098 3.14119 -0.00079 0.00018 -3.14089 0.00112 -3.14113 0.00006 -3.14149 3.14157 0.00002 0.00004 3.14149 -3.14146 -0.00002 -0.00003 -3.14157 3.14148 -0.00006 -0.00009 3.14156 3.14146 -0.00007 0.00001 3.14157 -3.14154 0.00002 -0.00012 -3.14156 3.14124 -0.00021 0.00008 -3.14158 -3.14126 0.00026 -3.14120 -0.00016 0.00015 3.14119 0.00002 -3.14150 3.14155 0.00003 0.00052 -3.14038 3.13834 -0.00255 3.13852 0.00108 0.00069 -3.13675 -3.13850 -0.00107 -0.00059 3.13684 0.00001 -3.14156 3.14155 -0.00002 -0.00002 3.14156 -3.14159 0.00000 -0.00562 3.13481 3.11765 -0.02510 0.00573 -3.13470 -3.11754 0.02522 0.52615 2.63990 -1.55899 -2.63428 -0.52053 1.56376 0.00001 -3.14157 3.14158 0.00000 0.00249 -3.13794 3.13990 -0.00053 -0.00270 3.13773 -3.14004 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000034 0.006693 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117449e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 10 14 3 10 14 5 7 12 8 13 7 9 10 23 9 24 25 14 17 18 16 26 19 27 20 21 22 19 30 20 28 21 29 31 32 33 34 35 36 1.4207 1.4207 1.4325 1.3409 1.3415 1.4511 1.4276 1.4358 1.4351 1.4326 1.4053 1.4385 1.4567 1.0956 1.3919 1.0962 1.094 1.4558 1.4206 1.4222 1.3961 1.0963 1.3974 1.0965 1.4199 1.4214 1.5172 1.4323 1.0953 1.4083 1.0946 1.4062 1.0947 1.0955 1.0964 1.0964 1.104 1.1039 1.1076 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 3 2 5 5 7 4 4 8 7 7 9 4 4 6 5 5 9 6 6 8 1 1 2 14 14 17 4 4 16 5 5 19 1 1 3 20 20 21 12 12 19 11 11 20 11 11 21 13 13 16 15 15 17 15 15 18 15 15 15 34 34 35 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 14 10 14 7 12 12 8 13 13 9 10 10 6 23 23 9 24 24 8 25 25 2 6 6 17 18 18 16 26 26 19 27 27 3 11 11 21 22 22 19 30 30 20 28 28 21 29 29 16 31 31 17 32 32 18 33 33 34 35 36 35 36 36 102.8504 107.1081 107.0968 119.2681 118.9858 121.7461 118.7369 119.0403 122.2228 119.9605 119.4117 120.6278 120.7568 120.0716 119.1716 121.1433 118.8853 119.9714 120.1344 119.1183 120.7473 111.4823 119.4411 129.0766 121.4437 119.2797 119.2763 120.6617 118.8926 120.4456 120.684 118.9761 120.34 111.4622 119.6482 128.8896 118.0995 120.9353 120.9567 120.2978 120.1517 119.5505 120.0434 119.5886 120.3675 120.0232 118.9494 121.027 120.3304 120.1476 119.522 121.2576 119.343 119.3994 121.2992 119.3307 119.3701 111.5751 111.5704 110.859 108.1629 107.2477 107.215 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 10 10 10 3 3 2 2 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 9 9 10 10 7 7 10 10 7 7 9 9 5 5 24 24 17 17 18 18 14 14 18 18 14 14 17 17 4 4 26 26 5 5 27 27 21 21 22 22 20 20 22 22 20 20 20 21 21 21 12 12 30 30 11 11 28 28 11 11 29 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 14 14 3 10 10 14 14 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 2 6 3 11 14 1 6 1 11 8 13 8 13 6 23 6 23 16 26 16 26 9 24 9 24 19 27 19 27 4 23 4 23 8 25 8 25 1 2 1 2 6 25 6 25 1 3 1 3 20 28 20 28 21 29 21 29 19 30 19 30 16 31 16 31 17 32 17 32 18 33 18 33 34 35 36 34 35 36 13 31 13 31 15 32 15 32 15 33 15 -0.0406 179.9274 0.114 180.0231 0.1107 -0.0404 -180.0045 -0.1412 -180.0397 0.0048 -179.9923 179.9978 0.0007 -0.0013 179.9908 -179.9941 -0.002 -0.0012 -179.9978 179.9916 -0.005 -0.0042 179.9981 179.9928 -0.0049 0.0004 179.9987 -179.9966 0.0017 -0.0029 -179.9951 179.9802 -0.012 0.0036 -180.0003 -179.9793 0.0167 -179.9669 -0.0052 0.0162 179.9779 0.0 -179.996 179.9976 0.0017 0.106 -180.0027 179.903 -0.2056 179.833 0.0723 0.0359 -179.7248 -179.8297 -0.0705 -0.0282 179.731 0.0006 -179.9978 179.9971 -0.0013 -0.001 179.9983 -179.9993 0.0001 -0.324 179.6082 178.6211 -1.4467 0.332 -179.6018 -178.6128 1.4533 30.2256 151.3415 -89.2387 -150.8596 -29.7437 89.6761 0.0006 -179.9988 179.999 -0.0004 0.1447 -179.7875 179.9035 -0.0287 -0.1603 179.7735 -179.9144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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13.464053 13.740647 6.321312 2.179949 14.681102 4.613763 4.109452 14.809975 3.430734 2.722455 1.103935 11.012332 11.606527 9.167974 13.513395 14.001078 5.564609 4.822193 15.620894 15.833199 3.754948 2.515859 1.788096 0.000000 7.111982 8.454460 7.190055 12.023847 12.080370 9.573674 10.823241 10.931895 9.643984 8.384640 4.866910 13.306810 13.403213 6.295277 2.173846 14.476047 4.345127 4.346981 14.521091 3.082018 3.086626 1.107641 10.959199 11.170484 8.791292 13.428063 13.600055 5.178663 5.188577 15.444914 15.519271 3.189550 3.196638 1.780680 1.780257 0.000000 1.1898959 0.0956376 0.0885724 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= 232 232 232 232 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10165 LenP2D= 32382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.64D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.623742800373 -915.669437149103 -0.045694348730 -915.839364664731 -0.169927515628 -915.256147077010 0.583217587721 -915.855851907925 -0.599704830915 -915.916645804075 -0.060793896150 -915.917911068716 -0.001265264641 -915.917985729496 -0.000074660781 -915.918005534627 -0.000019805131 -915.918137888080 -0.000132353453 -915.918144662119 -0.000006774038 -915.918140496551 0.000004165568 -915.918145676044 -0.000005179493 -915.918145828263 -0.000000152219 -915.918145834368 -0.000000006105 -915.918145834618 -0.000000000250 -915.918145834634 -0.000000000016 -915.918145834662 -0.000000000027 -915.918145835 18 9.122337678489e+02 -5.157788853351e+03 1.815806496320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. 1.67718797e-01 1.57374138e+00 -2.79993074e-02 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 8 7 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 -0.000160628 0.007031639 -0.000009637 -0.047718327 -0.004955056 0.000037505 0.047919773 -0.006614381 -0.000067502 0.003527334 -0.017301646 -0.000011821 -0.002889295 0.017403105 0.000011697 0.016563949 -0.001417863 0.000010943 -0.016349689 -0.009319978 -0.000020878 -0.013080623 0.005663480 -0.000006062 0.014800302 -0.001016609 0.000013377 0.005120654 0.004892053 -0.000056679 -0.009673084 -0.009927635 -0.000010600 0.014410536 -0.007501471 0.000006940 0.014623114 0.008834392 0.000024029 -0.006440156 0.005171473 0.000214443 0.006403175 0.003467382 0.001746351 -0.016303525 0.003674898 -0.000012437 -0.008830042 0.007437262 -0.000517797 0.000273235 -0.012051855 -0.000519190 -0.016325027 -0.006541840 -0.000022877 -0.000169426 0.003023377 0.000045231 0.001264595 -0.004007644 0.000028353 0.012340652 0.004877037 0.000167921 0.001777636 -0.000664449 0.000000756 0.000025182 0.004132087 0.000002951 0.000849847 0.001390594 0.000002539 0.000133188 -0.004178974 -0.000003393 -0.000617736 0.004884824 0.000003326 -0.001527001 0.000751063 0.000099408 -0.001693638 -0.000419634 0.000099814 -0.002936384 -0.003072254 -0.000005805 -0.003329096 0.002521705 -0.000000647 0.001287145 0.004571452 0.000334296 0.003927595 -0.002086812 0.000336092 -0.001117248 0.003731959 0.001008846 0.001694448 -0.003350089 0.000895652 0.002218564 0.000968408 -0.003825147 0.047919773 0.008903668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.927056822762 -915.927089204733 -0.000032381970 -915.927088498454 0.000000706279 -915.927089386969 -0.000000888515 -915.927089434224 -0.000000047255 -915.927089447131 -0.000000012908 -915.927089448107 -0.000000000976 -915.927089448221 -0.000000000114 -915.927089448209 0.000000000012 -915.927089448 9 9.113882770138e+02 -5.126690205354e+03 1.800802524377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.851019 -14.033734 -14.033435 -10.002933 -10.002691 -9.940648 -9.937717 -9.930400 -9.928664 -9.928223 -9.921046 -9.920843 -9.920205 -9.918710 -9.917892 -9.917853 -9.916651 -9.916386 -9.916014 -9.915623 -9.914477 -9.901767 -1.061701 -0.903422 -0.813404 -0.801429 -0.780904 -0.754442 -0.719118 -0.710505 -0.690597 -0.686068 -0.665116 -0.644244 -0.611787 -0.582865 -0.570476 -0.560698 -0.548667 -0.539186 -0.526294 -0.485831 -0.476165 -0.470586 -0.452754 -0.436873 -0.424438 -0.421288 -0.416961 -0.409824 -0.396863 -0.384709 -0.383191 -0.382723 -0.382376 -0.376672 -0.373428 -0.362480 -0.349335 -0.339769 -0.337874 -0.322487 -0.313268 -0.311547 -0.307997 -0.302236 -0.301541 -0.277709 -0.265914 -0.264214 -0.238430 -0.236908 -0.227741 -0.215832 -0.199109 -0.099764 -0.079764 -0.062797 -0.048440 -0.026266 -0.008804 0.007215 0.058765 0.061016 0.067120 0.089968 0.092947 0.098439 0.099301 0.104170 0.112186 0.122702 0.125452 0.129229 0.131072 0.144173 0.148352 0.149778 0.156661 0.161916 0.170284 0.173048 0.179985 0.188160 0.191779 0.202019 0.209392 0.219178 0.220950 0.227452 0.230935 0.237667 0.239845 0.246572 0.251117 0.255968 0.261111 0.269758 0.274962 0.280894 0.282274 0.295259 0.304960 0.313013 0.320284 0.325090 0.330806 0.335175 0.339383 0.342900 0.347270 0.348413 0.349412 0.352871 0.357369 0.362565 0.366028 0.368779 0.376874 0.381084 0.383110 0.387142 0.388300 0.395923 0.397061 0.399445 0.406929 0.411663 0.415145 0.419726 0.422245 0.425493 0.436238 0.440985 0.451238 0.464576 0.471182 0.487832 0.494760 0.497616 0.501315 0.521777 0.527978 0.539661 0.546480 0.550617 0.554880 0.564508 0.577407 0.584846 0.615954 0.621723 0.627115 0.642318 0.648585 0.652358 0.668652 0.670541 0.691216 0.698990 0.719820 0.733262 0.751130 0.761726 0.764429 0.782305 0.806716 0.819311 0.847174 0.880161 0.883750 0.903960 0.915842 0.933646 0.950707 0.954009 0.967245 0.971765 0.987963 1.000690 1.014205 1.015038 1.037521 1.050340 1.061157 1.078286 1.080209 1.104341 1.128621 1.151947 1.160691 1.183623 1.198876 1.215998 1.234035 1.256287 1.274327 1.297522 1.314223 1.376617 1.394454 1.430619 1.454531 1.461145 1.541056 1.760572 22.252220 22.345757 22.449959 22.482501 22.508989 22.559263 22.563473 22.570675 22.574293 22.635426 22.637457 22.674314 22.680864 22.688732 22.705492 22.748029 22.754844 22.774924 22.784855 31.477690 31.544303 41.506790 29.114784 22.046655 22.046562 15.952290 15.952609 15.953418 15.953575 15.956643 15.953925 15.953164 15.954354 15.954112 15.952961 15.954183 15.955710 15.954274 15.955223 15.954630 15.954859 15.954775 15.954710 15.955984 2.294444 2.369448 1.596663 1.563727 1.675143 1.635977 1.598558 1.644112 1.663971 1.652856 1.640647 1.586975 1.717582 1.700056 1.565501 1.536390 1.374270 1.701689 1.632217 1.483845 1.341842 1.300734 1.326605 1.440840 1.387762 1.404786 1.512887 1.297830 1.500748 1.296450 1.098154 1.399320 1.249768 1.703910 1.419339 0.940903 1.175577 1.394699 1.032633 1.516852 1.541956 1.112211 1.367003 1.977698 1.411357 1.169178 1.986566 1.150424 1.138278 1.239718 2.224336 1.282477 1.377830 1.656203 1.554548 1.590771 1.377085 1.508863 1.672142 1.860825 1.814799 2.310674 2.512009 1.293585 1.204116 1.270445 1.570847 1.270435 1.167261 1.691331 1.150469 1.078677 1.204536 1.400817 1.295526 1.579783 1.171439 1.531966 1.305129 1.170121 1.642047 1.295874 1.290014 1.480219 1.502890 1.333368 1.207119 1.717361 1.251139 1.296554 1.359695 1.342802 1.390529 1.214692 1.316523 1.367006 1.663887 1.559971 1.517587 1.421423 1.843044 1.340989 1.340828 1.779289 1.508040 1.749206 1.456762 1.895846 1.782481 1.577656 1.614929 1.886249 1.900858 1.882164 1.899588 2.042703 1.483046 1.721336 2.107694 2.020022 1.903514 1.680821 1.954485 1.642185 2.123364 1.537564 1.979829 2.284639 1.858120 2.006973 2.236985 1.578895 2.158476 2.543993 1.786375 1.635836 2.059456 1.678892 2.098584 2.129684 1.653989 2.732994 1.601476 2.293483 1.948009 2.660372 2.053461 2.171707 2.974792 2.391811 2.993554 2.681834 2.226226 2.138277 2.294741 2.870547 2.572393 2.576517 2.218428 2.107815 2.233263 2.654388 2.106362 1.972341 2.255699 2.477533 2.440122 2.888197 2.914840 2.911888 2.893895 2.848505 2.919819 2.822070 2.828338 2.863840 2.914217 2.877662 2.687651 3.029800 2.987326 2.993638 2.748662 2.684052 2.692931 2.954543 2.693831 2.852857 2.827735 2.875184 2.654718 2.804555 2.816538 2.779691 2.727035 2.857208 3.623945 3.150569 2.919882 2.897312 2.918128 2.909441 4.067796 5.468321 57.412168 57.409434 57.410056 57.412380 57.409875 57.400831 57.407590 57.404789 57.406287 57.395358 57.398586 57.398778 57.397956 57.398950 57.398006 57.399764 57.387615 57.381922 57.378942 80.089093 80.044166 105.842964 9.113882770138D+02 PT2322.400S 2018-02-20T13:19:33.000+01:00 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 O N 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 -0.280992 -0.097830 -0.102520 0.365204 0.371587 0.358354 -0.567750 -0.406981 -0.385746 0.055765 0.332263 -0.412505 -0.408162 0.071670 0.461559 -0.243237 -0.362134 -0.363278 -0.239132 -0.390147 -0.396403 -0.820908 0.278951 0.243484 0.260902 0.248744 0.244412 0.257246 0.271800 0.235452 0.234242 0.241447 0.242925 0.229731 0.230685 0.241302 0.00000 -9.94065 -9.93772 -9.93040 -9.92866 -9.92822 -9.92105 -9.92084 -9.92020 -9.91871 -9.91789 -9.91785 -9.91665 -9.91639 -9.91601 -9.91562 -9.91448 -9.90177 -1.06170 -0.90342 -0.81340 -0.80143 -0.78090 -0.75444 -0.71912 -0.71050 -0.69060 -0.68607 -0.66512 -0.64424 -0.61179 -0.58286 -0.57048 -0.56070 -0.54867 -0.53919 -0.52629 -0.48583 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 -0.269335 -0.125912 -0.130286 0.376372 0.383654 0.329060 -0.551605 -0.409021 -0.389867 0.090643 0.310098 -0.412646 -0.408765 0.106068 0.436039 -0.240893 -0.364802 -0.351297 -0.236914 -0.376258 -0.380722 -0.805136 0.280817 0.239893 0.256301 0.246268 0.241015 0.252971 0.272791 0.232086 0.230952 0.234423 0.236367 0.228013 0.229159 0.240471 0.00000 1.57766629e-01 1.50284499e+00 -2.19775999e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4010 3.8199 -0.0559 3.8412 -82.5918 -122.7472 -134.2546 4.8046 -0.4427 -0.0667 30.6061 -9.5494 -21.0567 4.8046 -0.4427 -0.0667 38.0410 24.7577 -1.5146 -24.1484 11.4933 -3.3600 5.2354 -10.1871 0.5735 -0.8728 -11720.6445 -1254.2890 -151.5372 13.7908 -25.0192 -39.8728 2.2926 -12.3977 -1.9133 -2313.0788 -2648.9750 -259.3168 -7.1359 3.1511 -16.5963 0 -915.9270894 6.853E-9 6.288E-5 22.7548643,-7.0997134,-15.6551509,3.5721023,-0.3291669,-0.0496183 C01 [X(C19H14N2O1)] 0.1577666 1.502845 -0.0219776 @ 0.000009709 0.000072773 0.000144466 0.000016497 0.000051152 -0.000156861 -0.000018947 0.000044615 0.000256314 -0.000074776 0.000155319 0.000005459 0.000045838 -0.000171240 -0.000000495 -0.000032391 -0.000091179 0.000008549 0.000120806 -0.000012227 -0.000006704 0.000024315 0.000044599 -0.000002111 0.000028255 0.000113325 -0.000000891 -0.000175468 -0.000095108 0.000009851 0.000001226 -0.000031097 -0.000027958 -0.000026616 -0.000043988 0.000000485 -0.000063912 0.000042673 -0.000000602 0.000170803 -0.000122257 -0.000248268 0.000060302 0.000010752 0.000010703 0.000007308 -0.000081656 -0.000000761 -0.000050968 0.000055085 0.000009712 -0.000081368 -0.000018616 0.000016941 0.000000547 0.000093090 -0.000000193 -0.000007310 -0.000000327 0.000011917 0.000039078 -0.000010576 -0.000021128 -0.000031946 -0.000007466 -0.000009697 -0.000036101 -0.000002354 -0.000002701 -0.000022882 0.000015397 -0.000000181 0.000008183 -0.000023361 0.000000602 0.000022007 -0.000010605 -0.000000563 0.000022725 0.000026484 -0.000000484 0.000004626 -0.000006090 -0.000000655 0.000009596 -0.000006382 0.000001242 -0.000034904 0.000018758 -0.000000393 -0.000029526 -0.000017825 -0.000000293 0.000012020 0.000015340 0.000001461 0.000017463 -0.000009352 0.000001156 0.000007816 0.000028465 0.000000526 0.000025686 -0.000018883 0.000019737 0.000032311 -0.000007238 -0.000018184 272.2160999999998 AuxInfo=1/0/N:22,19,16,13,12,20,21,17,18,8,9,7,15,5,11,4,6,14,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s12;s11;s11;s13s16;s15s17;s15s18;s15;s7;s8;s9;s12;s13;s17;s18;s16;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000260000 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,19,16,13,12,20,21,17,18,8,9,7,15,5,11,4,6,14,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s12;s11;s11;s13s16;s15s17;s15s18;s15;s7;s8;s9;s12;s13;s17;s18;s16;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12202.inp" -scrdir="/scratch/" chk=000260000-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260000 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000256 0.000064 0.166022 0.028909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.477003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.5723079551 248 584 248 75 75 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 36 36 36 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 0 272.2160999999998 AuxInfo=1/0/N:22,19,16,13,12,20,21,17,18,8,9,7,15,5,11,4,6,14,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s12;s11;s11;s13s16;s15s17;s15s18;s15;s7;s8;s9;s12;s13;s17;s18;s16;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282919 0.000000 2.283108 1.432498 0.000000 4.947440 4.424612 5.796848 0.000000 5.163868 5.260520 6.505706 1.451114 0.000000 2.484873 2.526396 3.665413 2.462703 2.856318 0.000000 3.762038 2.997681 4.379993 1.427616 2.483838 1.405299 0.000000 4.279681 4.973290 6.009792 2.483517 1.435132 2.452942 2.839095 0.000000 2.887827 3.795122 4.698513 2.853822 2.462346 1.438481 2.462350 1.391890 0.000000 1.420661 1.340949 2.231673 3.788854 4.312997 1.456683 2.471306 3.785346 2.515196 0.000000 2.486741 3.664120 2.524099 7.367428 7.650607 4.924019 6.084965 6.720607 5.334709 3.613835 0.000000 6.239122 5.347675 6.773606 1.435826 2.487302 3.783976 2.501345 3.790773 4.289371 4.972507 8.586277 0.000000 6.570276 6.664673 7.931963 2.485206 1.432580 4.288615 3.785536 2.510857 3.780903 5.745229 9.054998 2.842316 0.000000 1.420692 2.231934 1.341484 6.008770 6.427999 3.613504 4.682074 5.654973 4.268749 2.221355 1.455790 7.178347 7.854288 0.000000 5.177293 6.500118 5.248086 10.124392 10.248077 7.662097 8.895367 9.154455 7.823363 6.434599 2.856315 11.392795 11.603903 4.311933 0.000000 7.408144 6.703210 8.119927 2.460707 2.851799 4.923391 3.773009 4.286548 5.127333 6.222086 9.819521 1.396068 2.454778 8.442692 12.584995 0.000000 2.899709 4.697116 3.784956 7.799943 7.821606 5.347746 6.660250 6.695423 5.378808 4.277280 1.420563 9.125862 9.158598 2.508975 2.464655 10.254350 0.000000 3.777928 4.384581 3.000006 8.480664 8.900626 6.096837 7.128408 8.055417 6.663742 4.692765 1.422214 9.608132 10.322106 2.483388 2.464697 10.899909 2.452892 0.000000 7.551235 7.273746 8.632525 2.850890 2.459339 5.127730 4.278326 3.782864 4.921653 6.549026 10.029691 2.453185 1.397447 8.740894 12.682098 1.432316 10.269300 11.224274 0.000000 4.307876 6.019138 4.971030 9.198643 9.171766 6.751357 8.068512 7.994166 6.714917 5.678545 2.450410 10.531844 10.482303 3.792176 1.419883 11.649361 1.408299 2.821212 11.627093 0.000000 4.936279 5.778198 4.404898 9.776898 10.100026 7.353269 8.454657 9.154552 7.774095 5.993818 2.449789 10.947716 11.504580 3.773584 1.421434 12.215857 2.820583 1.406213 12.471342 2.436755 0.000000 6.662623 8.012202 6.739502 11.608193 11.676886 9.145770 10.398174 10.533729 9.232077 7.943067 4.373348 12.892259 13.009698 5.828928 1.517222 14.068535 3.855361 3.855058 14.123200 2.555959 2.557564 0.000000 4.087359 2.666733 4.098100 2.192278 3.480941 2.162475 1.095648 3.934606 3.452020 2.672998 6.160241 2.745684 4.673325 4.707610 9.015091 4.135261 6.944222 7.028964 4.930227 8.339667 8.407914 10.531643 0.000000 4.924728 5.927849 6.854735 3.474305 2.186581 3.449168 3.935292 1.096199 2.159509 4.672031 7.256019 4.669633 2.740153 6.340033 9.484845 4.926480 7.025128 8.641127 4.131050 8.233709 9.639247 10.789536 5.030800 0.000000 2.520719 4.069547 4.664432 3.947652 3.457898 2.190361 3.444724 2.165926 1.094013 2.729252 4.762058 5.383305 4.673557 3.937313 7.031970 6.198535 4.567345 6.156943 5.901408 5.837685 7.140899 8.384615 4.342466 2.498849 0.000000 6.447433 5.175055 6.602134 2.187331 3.477221 4.128151 2.728521 4.667192 4.927042 5.081154 8.648631 1.096253 3.938566 7.202940 11.496509 2.168362 9.344066 9.543888 3.451269 10.750520 10.921515 13.010541 2.514926 5.623308 6.001779 0.000000 7.008938 7.405461 8.591143 3.476011 2.185512 4.927823 4.665213 2.740869 4.126975 6.365731 9.460640 3.938792 1.096477 8.362429 11.867811 3.452128 9.403818 10.786860 2.168665 10.667633 11.895379 13.219214 5.628172 2.512467 4.838233 5.035042 0.000000 2.547266 4.683072 4.077137 7.183985 7.042125 4.793515 6.171815 5.828351 4.579783 3.964811 2.179854 8.563752 8.326211 2.735906 3.455341 9.606969 1.094610 3.444402 9.501404 2.177179 3.915186 4.731999 6.614850 6.059489 3.666271 8.896681 8.491104 0.000000 4.097318 4.098063 2.667029 8.428350 9.019266 6.165815 7.025117 8.326288 6.945174 4.712258 2.174424 9.439807 10.451746 2.682258 3.460034 10.780682 3.439783 1.094663 11.241529 3.915800 2.182337 4.738540 6.758865 9.021233 6.596289 9.252374 11.014770 4.341737 0.000000 8.376387 7.486657 8.917301 3.454860 3.947005 5.900915 4.662434 5.381831 6.198497 7.133415 10.746270 2.164438 3.440060 9.342283 13.542938 1.095297 11.247933 11.771344 2.190583 12.649509 13.112134 15.037396 4.842599 6.003961 7.276685 2.501719 4.348590 10.636460 11.584225 0.000000 8.597915 8.369113 9.725559 3.946262 3.453190 6.198951 5.373751 4.673094 5.899133 7.629814 11.081842 3.438430 2.165763 9.811864 13.701262 2.190398 11.272187 12.294728 1.095451 12.613884 13.527770 15.127377 6.007850 4.838730 6.829978 4.347968 2.501478 10.469172 12.328977 2.512299 0.000000 4.948616 6.863067 5.923770 9.683806 9.500006 7.286681 8.654036 8.231465 7.042686 6.362174 3.440565 11.062090 10.741843 4.674200 2.178070 12.103083 2.168276 3.917626 11.957108 1.096423 3.432476 2.759010 9.034407 8.327774 6.069560 11.371601 10.817342 2.499923 5.012191 13.135746 12.899490 0.000000 5.902831 6.484248 5.063613 10.646021 11.051402 8.260145 9.288204 10.159671 8.772047 6.858641 3.440066 11.760075 12.467760 4.647779 2.179278 13.060913 3.916935 2.166038 13.387863 3.432082 1.096363 2.760753 9.147054 10.682537 8.184114 11.658951 12.898873 5.011530 2.508219 13.921173 14.456033 4.341210 0.000000 6.992749 8.547590 7.353910 11.889899 11.839977 9.443462 10.748753 10.626401 9.381121 8.336687 4.894120 13.217956 13.126360 6.329306 2.180054 14.338801 4.111585 4.612792 14.296630 2.723142 3.430969 1.103995 10.973799 10.782886 8.463799 13.411962 13.254901 4.816126 5.568704 15.337945 15.269111 2.517856 3.754245 0.000000 7.291383 8.424993 7.084360 12.224202 12.382301 9.768064 10.964751 11.292905 9.963561 8.497388 4.893903 13.464053 13.740647 6.321311 2.179950 14.681102 4.613763 4.109452 14.809975 3.430734 2.722455 1.103936 11.012331 11.606528 9.167975 13.513395 14.001079 5.564609 4.822194 15.620894 15.833199 3.754949 2.515858 1.788096 0.000000 7.111982 8.454460 7.190055 12.023847 12.080370 9.573674 10.823241 10.931895 9.643984 8.384640 4.866910 13.306809 13.403213 6.295276 2.173846 14.476047 4.345128 4.346981 14.521091 3.082018 3.086626 1.107641 10.959199 11.170484 8.791292 13.428064 13.600055 5.178663 5.188577 15.444915 15.519271 3.189550 3.196637 1.780680 1.780257 0.000000 C19H14N2O 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 0 272.2160999999998 AuxInfo=1/0/N:22,19,16,13,12,20,21,17,18,8,9,7,15,5,11,4,6,14,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:36ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s4;;s4s6;s5;s6s8;s1s2s6;;s4;s5;s1s3s11;;s12;s11;s11;s13s16;s15s17;s15s18;s15;s7;s8;s9;s12;s13;s17;s18;s16;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1898958 0.0956376 0.0885724 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10165 LenP2D= 32382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.64D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -915.652473224553 -915.695248087640 -0.042774863088 -915.849803145805 -0.154555058165 -915.305418556186 0.544384589619 -915.869692246898 -0.564273690712 -915.924926718541 -0.055234471643 -915.926800126330 -0.001873407789 -915.926948069908 -0.000147943578 -915.926965414930 -0.000017345023 -915.927095852808 -0.000130437878 -915.927100028833 -0.000004176025 -915.927097388915 0.000002639918 -915.927101962938 -0.000004574023 -915.927102147226 -0.000000184288 -915.927102160769 -0.000000013543 -915.927102161440 -0.000000000670 -915.927102161470 -0.000000000030 -915.927102161473 -0.000000000004 -915.927102161 18 9.113882149729e+02 -5.126690100388e+03 1.800802475298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 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= 660000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.48D+03 2.81D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.25D+02 3.04D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.15D+00 9.12D-02. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.86D-04 1.91D-03. 88 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.99D-07 4.08D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.47D-11 2.89D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.20D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.017 -7.380 216.347 -0.783 0.148 88.997 864.378 -21.374 514.464 -1.393 0.241 136.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3275.400S 2018-02-20T13:33:26.000+01:00 -18.85102 -14.03373 -14.03344 -10.00293 -10.00269 -9.94065 -9.93772 -9.93040 -9.92866 -9.92822 -9.92105 -9.92084 -9.92021 -9.91871 -9.91789 -9.91785 -9.91665 -9.91639 -9.91601 -9.91563 -9.91448 -9.90177 -1.06170 -0.90342 -0.81340 -0.80143 -0.78090 -0.75444 -0.71912 -0.71050 -0.69060 -0.68607 -0.66512 -0.64424 -0.61179 -0.58286 -0.57048 -0.56070 -0.54867 -0.53919 -0.52629 -0.48583 -0.47617 -0.47059 -0.45276 -0.43687 -0.42444 -0.42129 -0.41696 -0.40982 -0.39686 -0.38471 -0.38319 -0.38272 -0.38238 -0.37667 -0.37343 -0.36248 -0.34934 -0.33977 -0.33788 -0.32249 -0.31327 -0.31155 -0.30800 -0.30224 -0.30154 -0.27771 -0.26591 -0.26421 -0.23843 -0.23691 -0.22774 -0.21583 -0.19911 -0.09976 -0.07976 -0.06280 -0.04844 -0.02627 -0.00880 0.00721 0.05877 0.06101 0.06712 0.08996 0.09295 0.09844 0.09930 0.10417 0.11219 0.12270 0.12545 0.12923 0.13107 0.14417 0.14835 0.14978 0.15666 0.16191 0.17028 0.17305 0.17999 0.18816 0.19178 0.20202 0.20939 0.21918 0.22095 0.22745 0.23094 0.23766 0.23984 0.24658 0.25112 0.25597 0.26111 0.26975 0.27496 0.28089 0.28227 0.29526 0.30496 0.31301 0.32028 0.32509 0.33080 0.33517 0.33938 0.34290 0.34727 0.34841 0.34941 0.35287 0.35737 0.36257 0.36603 0.36878 0.37688 0.38108 0.38311 0.38714 0.38830 0.39592 0.39706 0.39944 0.40693 0.41167 0.41514 0.41973 0.42224 0.42549 0.43623 0.44098 0.45123 0.46458 0.47118 0.48783 0.49476 0.49761 0.50131 0.52177 0.52797 0.53966 0.54648 0.55061 0.55488 0.56451 0.57740 0.58485 0.61596 0.62172 0.62711 0.64232 0.64859 0.65236 0.66865 0.67054 0.69122 0.69899 0.71982 0.73326 0.75113 0.76173 0.76443 0.78230 0.80671 0.81931 0.84717 0.88016 0.88375 0.90396 0.91584 0.93364 0.95071 0.95402 0.96725 0.97177 0.98797 1.00069 1.01421 1.01504 1.03752 1.05034 1.06116 1.07829 1.08021 1.10435 1.12863 1.15195 1.16069 1.18363 1.19887 1.21600 1.23404 1.25629 1.27433 1.29752 1.31422 1.37662 1.39446 1.43062 1.45453 1.46114 1.54106 1.76057 22.25222 22.34576 22.44996 22.48250 22.50899 22.55926 22.56347 22.57068 22.57429 22.63542 22.63746 22.67431 22.68086 22.68873 22.70549 22.74803 22.75484 22.77492 22.78485 31.47769 31.54430 41.50679 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 O N 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 -0.269329 -0.125911 -0.130286 0.376376 0.383643 0.329043 -0.551604 -0.409016 -0.389867 0.090658 0.310099 -0.412646 -0.408767 0.106057 0.436030 -0.240897 -0.364816 -0.351293 -0.236908 -0.376256 -0.380726 -0.805129 0.280816 0.239893 0.256303 0.246268 0.241015 0.252978 0.272793 0.232088 0.230952 0.234426 0.236369 0.228013 0.229157 0.240472 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 O N N C C C C C C C C C C C C C C C C C C C -0.269329 -0.125911 -0.130286 0.376376 0.383643 0.329043 -0.270788 -0.169123 -0.133564 0.090658 0.310099 -0.166378 -0.167751 0.106057 0.436030 -0.008809 -0.111838 -0.078500 -0.005957 -0.141830 -0.144358 -0.107486 0.00000 -1.74946823e-01 1.50092645e+00 2.33569873e-02 5.06017307e+02 -7.38038041e+00 2.16347239e+02 -7.82772366e-01 1.48326134e-01 8.89968450e+01 -27.6861 -7.7348 -4.7761 -0.0007 -0.0006 0.0005 3.2054 23.2053 35.2263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.6552 23.1668 35.1503 42.6853 72.6886 81.4111 123.7007 149.5005 184.2845 192.2946 212.6477 297.8568 306.8732 333.8995 352.4705 360.8349 403.0797 405.1309 430.1398 479.5106 503.2510 509.4385 515.9981 518.5641 580.1879 613.7746 633.6974 638.5223 639.8133 667.5985 700.1414 728.7902 757.0562 763.0209 790.2239 790.5549 831.2429 835.6184 838.8577 856.1087 882.9144 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