Gaussian 09 GINC-KIMIK2065 CBGUSER 000255634 EM64L-G09RevD.01 13-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 284.1821999999998 0 1 AuxInfo=1/0/N:22,21,17,19,14,15,7,12,13,8,9,16,18,10,11,20,5,6,4,2,3,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:36OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s14s16;s6s13;s15s18;s1s4s5;s1;s21;s7;s7;s12;s14;s13;s15;s17;s19;s5;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23633.inp" -scrdir="/scratch/" chk=000255634.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 000255634 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 21 21 21 22 22 22 20 21 6 6 20 16 20 31 18 8 9 23 24 10 12 11 13 11 14 15 16 25 18 27 17 26 19 28 17 29 19 30 22 32 33 34 35 36 1.3792 1.4781 1.2217 1.2212 1.2111 1.4261 1.4044 1.0261 1.4765 1.511 1.5096 1.1086 1.1086 1.43 1.3819 1.4361 1.3793 1.4634 1.3902 1.3896 1.4129 1.0951 1.4139 1.0937 1.399 1.0898 1.4022 1.0883 1.4111 1.0875 1.4001 1.096 1.5112 1.1038 1.1038 1.0976 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 16 16 20 2 2 3 8 8 8 9 9 23 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 18 10 10 17 11 11 19 5 5 12 14 14 16 6 6 13 15 15 18 1 1 4 1 1 1 22 22 32 21 21 21 34 34 35 1 5 5 5 6 6 6 7 7 7 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 21 21 21 22 22 22 22 22 22 21 20 31 31 3 18 18 9 23 24 23 24 24 10 12 12 11 13 13 11 14 14 10 15 15 16 25 25 18 27 27 17 26 26 19 28 28 12 17 17 16 29 29 13 19 19 18 30 30 4 5 5 22 32 33 32 33 33 34 35 36 35 36 36 115.354 124.9149 117.8479 117.2372 124.4758 117.7087 117.8156 102.9883 111.8271 111.827 112.085 112.0849 106.1817 110.2764 128.3884 121.3352 110.1199 129.0504 120.8297 108.3695 120.2841 131.3464 108.2458 120.7468 131.0074 117.7124 121.3499 120.9377 117.5908 122.4227 119.9865 119.1234 120.7802 120.0964 118.6978 121.0485 120.2537 121.5781 116.9534 121.4685 120.0763 119.2501 120.6735 118.6639 119.2272 122.1089 120.026 120.3555 119.6184 123.9948 106.8928 129.1124 103.1869 107.5007 107.5014 113.8885 113.8885 110.242 111.1128 111.5925 111.5925 107.8307 107.8306 106.6617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 20 20 31 31 16 16 31 31 2 2 3 3 9 9 23 23 24 24 8 8 23 23 24 24 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 25 25 9 9 27 27 10 10 26 26 11 11 28 28 5 5 12 12 6 6 13 13 1 1 1 32 32 32 33 33 33 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 21 21 21 16 16 16 16 20 20 20 20 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 4 5 22 32 33 12 17 12 17 1 4 1 4 13 19 13 19 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 25 16 25 10 15 10 15 18 27 18 27 9 15 9 15 17 26 17 26 19 28 19 28 5 17 5 17 6 19 6 19 16 29 16 29 18 30 18 30 14 29 14 29 15 30 15 30 34 35 36 34 35 36 34 35 36 -0.0034 179.9991 179.9956 -59.3411 59.332 0.002 -179.9983 179.9984 -0.0019 179.9945 -0.0028 -0.0019 -179.9992 -179.9978 0.0021 -0.0004 179.9995 -0.0001 -180.0 120.5329 -59.467 -120.5328 59.4673 0.0 -180.0 -120.356 59.644 120.3559 -59.6441 0.0001 -180.0 180.0 -0.0001 179.9999 -0.0003 0.0 179.9998 0.0 179.9999 -180.0 0.0 179.9999 0.0001 -0.0001 -179.9999 0.0 -180.0 -180.0 0.0001 0.0001 180.0 -179.9999 -0.0001 0.0001 -180.0 -180.0 -0.0001 179.9997 0.0 -0.0001 -179.9998 -180.0 0.0002 -0.0001 -180.0 -0.0001 -180.0 -180.0 0.0002 0.0 180.0 -179.9999 0.0001 -179.9997 0.0002 0.0 179.9999 -180.0 0.0 -0.0001 179.9999 179.9998 -59.6137 59.6133 63.7954 -175.8181 -56.591 -63.795 56.5915 175.8185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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= 10079 LenP2D= 32302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.42D-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 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00617 0.00658 0.00680 0.00901 0.01344 0.01347 0.01487 0.01514 0.01562 0.01633 0.01636 0.01708 0.01738 0.01764 0.01829 0.01967 0.01982 0.02024 0.02024 0.02073 0.02138 0.02143 0.02154 0.02162 0.02169 0.02187 0.04880 0.05431 0.05492 0.05707 0.05864 0.07110 0.08526 0.09312 0.09716 0.11138 0.13472 0.15134 0.15731 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16103 0.19542 0.21770 0.22435 0.22503 0.23031 0.23491 0.23719 0.24095 0.24572 0.24716 0.24896 0.25000 0.25000 0.25001 0.25091 0.26698 0.27860 0.29853 0.30566 0.31225 0.32737 0.32745 0.33260 0.33270 0.33396 0.33657 0.33761 0.33957 0.34119 0.34362 0.34402 0.34862 0.35022 0.35153 0.35389 0.35501 0.36054 0.38319 0.40027 0.41280 0.41659 0.42935 0.43310 0.43528 0.43937 0.44755 0.44862 0.46511 0.47142 0.48277 0.49340 0.54397 0.60771 0.94718 0.97859 RFO step: Lambda=-7.28720430D-06. 1 2 3 0.00149250 0.00000165 0.00000000 0.00000356 0.00000346 0.00000346 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 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 2.65529 2.82082 2.44764 2.44855 2.37483 2.67775 2.62511 1.93277 2.79070 2.87940 2.87847 2.09236 2.09236 2.70054 2.64858 2.70913 2.64404 2.77234 2.67244 2.67576 2.69012 2.06374 2.67875 2.06582 2.65617 2.06927 2.65969 2.06884 2.69670 2.07308 2.67668 2.06523 2.88219 2.08810 2.08810 2.08847 2.08466 2.08466 2.01166 2.23281 2.05050 1.99988 2.15754 2.06428 2.06136 1.79599 1.95294 1.95294 1.95333 1.95333 1.85787 1.91808 2.24206 2.12305 1.91778 2.25722 2.10818 1.89895 2.09264 2.29160 1.89398 2.10361 2.28560 2.06230 2.13348 2.08740 2.05212 2.14795 2.08312 2.07677 2.11563 2.09078 2.08050 2.11050 2.09218 2.14035 2.04094 2.10189 2.10972 2.09058 2.08288 2.06972 2.07197 2.14150 2.08046 2.12831 2.07442 2.17356 1.88009 2.22954 1.86284 1.89104 1.89104 1.96377 1.96377 1.88885 1.91189 1.93770 1.93771 1.89025 1.89025 1.89478 -0.00004 -3.14156 3.14153 -1.02284 1.02270 -0.00001 3.14158 3.14158 -0.00001 3.14155 0.00003 -0.00004 -3.14156 -3.14150 0.00011 -0.00018 3.14143 0.00000 3.14159 2.09992 -1.04167 -2.09992 1.04167 0.00000 3.14159 -2.09965 1.04194 2.09965 -1.04195 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 3.14159 0.00000 -0.00001 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14157 0.00000 0.00002 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00002 0.00000 -3.14159 3.14159 -1.05477 1.05477 1.06961 -3.12675 -1.01721 -1.06960 1.01722 3.12676 -0.00044 0.00000 -0.00085 -0.00078 -0.00092 0.00013 0.00006 -0.00013 -0.00021 0.00001 0.00001 0.00002 0.00002 0.00027 0.00006 0.00020 -0.00016 0.00007 0.00000 0.00001 0.00004 0.00001 0.00049 0.00003 0.00026 0.00007 0.00003 0.00004 -0.00008 0.00001 0.00020 0.00005 -0.00022 -0.00002 -0.00002 -0.00003 0.00011 0.00011 0.00011 -0.00045 0.00017 0.00029 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00006 -0.00008 0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00003 0.00003 0.00026 -0.00015 -0.00011 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00025 0.00010 0.00014 -0.00011 0.00001 0.00009 0.00023 0.00022 -0.00045 0.00024 -0.00013 -0.00011 0.00047 -0.00032 -0.00014 -0.00019 0.00009 0.00009 -0.00001 -0.00001 0.00003 0.00011 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00097 0.00099 -0.00196 0.00122 -0.00077 -0.00046 0.00150 -0.00148 -0.00002 -0.00143 0.00022 0.00022 0.00000 0.00000 0.00097 0.00110 -0.00010 -0.00010 -0.00007 -0.00007 -0.00077 0.00013 -0.00016 0.00000 -0.00069 0.00069 -0.00001 0.00000 0.00000 0.00001 0.00017 -0.00014 0.00016 -0.00015 -0.00014 -0.00016 0.00022 0.00019 0.00000 0.00000 0.00024 0.00024 -0.00024 -0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00015 0.00015 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00056 -0.00055 0.00064 0.00119 0.00008 -0.00064 -0.00008 -0.00119 2.65399 2.82060 2.44577 2.44675 2.37326 2.67849 2.62561 1.93249 2.78986 2.87924 2.87827 2.09245 2.09245 2.70124 2.64844 2.70963 2.64342 2.77251 2.67207 2.67539 2.69018 2.06372 2.67988 2.06592 2.65666 2.06939 2.65968 2.06884 2.69628 2.07296 2.67694 2.06542 2.88131 2.08805 2.08805 2.08827 2.08493 2.08493 2.01217 2.23111 2.05082 2.00126 2.15748 2.06432 2.06139 1.79604 1.95297 1.95296 1.95349 1.95349 1.85747 1.91819 2.24226 2.12274 1.91790 2.25726 2.10802 1.89874 2.09275 2.29170 1.89390 2.10342 2.28586 2.06227 2.13311 2.08780 2.05330 2.14713 2.08276 2.07696 2.11535 2.09088 2.08041 2.11053 2.09225 2.13982 2.04095 2.10241 2.10925 2.09049 2.08345 2.07069 2.07296 2.13954 2.08168 2.12754 2.07396 2.17506 1.87861 2.22952 1.86141 1.89126 1.89126 1.96377 1.96377 1.88982 1.91299 1.93760 1.93760 1.89018 1.89018 1.89401 0.00009 3.14146 3.14152 -1.02354 1.02340 -0.00002 3.14158 3.14158 0.00000 -3.14147 -0.00011 0.00011 3.14148 3.14155 -0.00005 0.00004 -3.14156 0.00000 3.14159 2.10016 -1.04144 -2.10016 1.04144 0.00000 -3.14159 -2.09979 1.04180 2.09980 -1.04180 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 -1.05421 1.05422 1.07025 -3.12556 -1.01713 -1.07024 1.01714 3.12556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000925 0.000152 0.008252 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.397191e-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 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 21 21 21 22 22 22 20 21 6 6 20 16 20 31 18 8 9 23 24 10 12 11 13 11 14 15 16 25 18 27 17 26 19 28 17 29 19 30 22 32 33 34 35 36 1.4051 1.4927 1.2952 1.2957 1.2567 1.417 1.3891 1.0228 1.4768 1.5237 1.5232 1.1072 1.1072 1.4291 1.4016 1.4336 1.3992 1.4671 1.4142 1.4159 1.4235 1.0921 1.4175 1.0932 1.4056 1.095 1.4074 1.0948 1.427 1.097 1.4164 1.0929 1.5252 1.105 1.105 1.1052 1.1032 1.1032 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 20 16 16 20 2 2 3 8 8 8 9 9 23 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 18 10 10 17 11 11 19 5 5 12 14 14 16 6 6 13 15 15 18 1 1 4 1 1 1 22 22 32 21 21 21 34 34 35 1 5 5 5 6 6 6 7 7 7 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 21 21 21 22 22 22 22 22 22 21 20 31 31 3 18 18 9 23 24 23 24 24 10 12 12 11 13 13 11 14 14 10 15 15 16 25 25 18 27 27 17 26 26 19 28 28 12 17 17 16 29 29 13 19 19 18 30 30 4 5 5 22 32 33 32 33 33 34 35 36 35 36 36 115.2597 127.9303 117.4852 114.5844 123.618 118.2746 118.1074 102.9027 111.895 111.8949 111.9176 111.9176 106.4481 109.8977 128.4603 121.642 109.8809 129.3294 120.7898 108.8019 119.8992 131.2989 108.5168 120.5278 130.9554 118.1613 122.2395 119.5992 117.5778 123.0682 119.354 118.99 121.2169 119.7931 119.2041 120.9227 119.8732 122.6333 116.9372 120.4295 120.8781 119.7816 119.3403 118.5861 118.7149 122.6991 119.2016 121.9431 118.8553 124.5356 107.7214 127.743 106.7328 108.3486 108.3489 112.5159 112.516 108.223 109.5431 111.0223 111.0224 108.3035 108.3034 108.5628 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 21 21 20 20 20 20 20 31 31 16 16 31 31 2 2 3 3 9 9 23 23 24 24 8 8 23 23 24 24 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 25 25 9 9 27 27 10 10 26 26 11 11 28 28 5 5 12 12 6 6 13 13 1 1 1 32 32 32 33 33 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 20 20 21 21 21 16 16 16 16 20 20 20 20 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 4 5 22 32 33 12 17 12 17 1 4 1 4 13 19 13 19 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 25 16 25 10 15 10 15 18 27 18 27 9 15 9 15 17 26 17 26 19 28 19 28 5 17 5 17 6 19 6 19 16 29 16 29 18 30 18 30 14 29 14 29 15 30 15 30 34 35 36 34 35 36 34 35 -0.0025 180.0016 179.9961 -58.6045 58.5965 -0.0003 179.9996 179.9995 -0.0006 -180.0027 0.0016 -0.0025 180.0018 180.0054 0.0065 -0.0103 -180.0092 0.0 179.9999 120.3165 -59.6835 -120.3165 59.6834 -0.0002 -180.0001 -120.3012 59.6989 120.3008 -59.6991 0.0002 -179.9999 180.0002 0.0002 180.0 -0.0001 -0.0001 -180.0002 0.0003 180.0004 180.0002 0.0003 -180.0004 0.0 -0.0003 180.0002 -0.0003 -180.0004 179.9998 -0.0003 -0.0001 179.9999 -180.0001 -0.0002 -0.0001 -180.0002 -179.9999 0.0 -180.0002 -0.0001 -0.0002 180.0 180.0013 0.0001 0.0009 -180.0004 -0.0001 180.0 -180.0001 0.0001 -0.0002 -180.0002 180.0 -0.0001 180.0003 0.0002 0.0002 -180.0 -180.0011 -0.001 0.0001 180.0002 -180.0001 -60.4339 60.4338 61.284 -179.1499 -58.2821 -61.2838 58.2824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 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13.720123 13.637749 4.579795 2.162249 1.105171 10.031977 10.032025 7.092824 10.167789 12.952011 12.511285 7.857770 14.601285 5.555352 2.545253 2.545253 0.000000 2.678981 15.363402 14.800469 4.689504 4.770395 14.450315 9.534235 8.345626 10.715350 8.968411 10.404424 6.979221 12.071185 8.357416 11.531970 6.165891 6.976137 13.031491 12.808331 4.008500 2.179519 1.103156 9.550978 9.715939 6.684333 9.060172 12.491502 11.510327 6.671392 13.717689 4.462128 3.114302 2.547888 1.790006 0.000000 2.678982 15.363540 14.800631 4.689583 4.770437 14.450446 9.534361 8.345735 10.715474 8.968509 10.404533 6.979320 12.071318 8.357492 11.532073 6.165963 6.976196 13.031618 12.808444 4.008539 2.179520 1.103156 9.716016 9.551162 6.684440 9.060239 12.491642 11.510417 6.671425 13.717798 4.462137 2.547886 3.114304 1.790006 1.791292 0.000000 1.2120338 0.0847422 0.0793242 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. 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= 10000 LenP2D= 31986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.58D-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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1026.66004321415 -1026.82541076000 -0.165367545848 -1027.02143042257 -0.196019662571 -1023.56366671030 3.457763712270 -1026.66590322659 -3.102236516288 -1027.12756659635 -0.461663369761 -1027.15191548482 -0.024348888470 -1027.15549402689 -0.003578542070 -1027.15994070442 -0.004446677533 -1027.16033975814 -0.000399053723 -1027.16035080800 -0.000011049860 -1027.16033859384 0.000012214161 -1027.16034097458 -0.000002380742 -1027.16033960838 0.000001366202 -1027.16034333386 -0.000003725477 -1027.16034345352 -0.000000119658 -1027.16034349003 -0.000000036519 -1027.16034349142 -0.000000001383 -1027.16034349156 -0.000000000146 -1027.16034349157 -0.000000000011 -1027.16034349158 -0.000000000005 -1027.16034349 21 1.023520040721e+03 -5.617198105636e+03 1.956893426323e+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. 3.37847923e+00 -1.11172364e+00 1.21332474e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007356737 -0.011263563 -0.000000045 -0.070008430 -0.066932489 0.000008772 -0.011278747 0.096975828 -0.000012987 -0.022898810 0.061571717 -0.000010084 -0.007580144 0.007781722 -0.000000791 0.067063747 -0.025975990 0.000005965 0.001887077 0.006823439 -0.000001214 -0.009829234 -0.004840606 0.000001120 0.008561082 -0.007310945 0.000001027 -0.009227278 0.015254516 -0.000001883 0.013527218 0.012268894 -0.000001476 0.006481366 0.010187661 -0.000001392 -0.011174362 0.008291756 -0.000001399 0.001739475 -0.012582032 0.000001742 -0.007528567 -0.008034401 0.000000987 0.020817187 -0.000713930 -0.000001528 -0.002956728 -0.003329965 0.000000226 0.007832146 0.003144598 -0.000002012 -0.008830351 -0.012547661 0.000001295 0.008129181 -0.065920035 0.000012798 -0.001814158 -0.004593250 0.000000549 0.010714125 -0.000108114 0.000001175 -0.000216276 -0.000243407 -0.000547220 -0.000216270 -0.000243340 0.000547511 0.000071104 -0.003610093 0.000000407 -0.000901342 -0.003882064 0.000000448 -0.001160883 -0.000363702 0.000000068 -0.000061206 -0.004380790 0.000000522 0.004896129 -0.003855733 0.000000400 0.000032550 0.002578223 -0.000000323 0.000354839 0.005658449 -0.000000822 0.002656505 0.003221777 0.001210142 0.002655968 0.003220349 -0.001211186 0.003564455 0.003763124 -0.000000359 -0.001329585 -0.000004118 0.003748981 -0.001328521 -0.000005828 -0.003749412 0.096975828 0.018207918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1027.17822531637 -1027.18070834985 -0.002483033481 -1027.18072962369 -0.000021273841 -1027.18071135644 0.000018267249 -1027.18073127193 -0.000019915492 -1027.18074135847 -0.000010086536 -1027.18080333098 -0.000061972511 -1027.18080700132 -0.000003670339 -1027.18080637286 0.000000628454 -1027.18080702366 -0.000000650793 -1027.18080706223 -0.000000038577 -1027.18080706299 -0.000000000750 -1027.18080706322 -0.000000000238 -1027.18080706326 -0.000000000035 -1027.18080706 14 1.022409733593e+03 -5.575841373511e+03 1.936908724631e+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. (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 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 -18.814945 -18.788267 -18.788256 -18.766825 -14.199322 -14.064592 -10.065318 -9.978899 -9.968669 -9.967845 -9.939298 -9.937101 -9.933996 -9.933256 -9.932327 -9.930364 -9.930197 -9.929791 -9.928505 -9.926407 -9.918327 -9.905589 -1.095685 -1.024671 -0.943455 -0.940163 -0.891141 -0.832453 -0.798187 -0.760736 -0.726365 -0.717651 -0.698858 -0.692793 -0.649751 -0.645042 -0.602354 -0.581717 -0.568706 -0.556432 -0.533151 -0.525359 -0.507494 -0.489887 -0.483195 -0.462628 -0.456883 -0.454649 -0.449566 -0.428523 -0.419329 -0.415603 -0.413322 -0.406986 -0.404548 -0.403734 -0.395143 -0.382728 -0.371427 -0.362826 -0.358227 -0.354977 -0.344882 -0.344645 -0.331177 -0.321402 -0.318493 -0.315595 -0.300869 -0.265705 -0.258784 -0.255919 -0.248715 -0.246565 -0.244674 -0.240847 -0.227106 -0.203537 -0.129669 -0.073272 -0.064908 -0.049455 -0.030849 0.002508 0.036520 0.049253 0.060126 0.063772 0.075511 0.078549 0.089933 0.097086 0.098610 0.112461 0.117990 0.118685 0.129688 0.136064 0.144141 0.152807 0.153569 0.156077 0.163074 0.173475 0.178414 0.179792 0.181618 0.185599 0.193280 0.203161 0.204743 0.212455 0.223953 0.229123 0.229975 0.242555 0.245172 0.251035 0.260620 0.265443 0.268422 0.269529 0.279342 0.280978 0.287056 0.292343 0.300847 0.302537 0.303548 0.308254 0.317792 0.322591 0.326118 0.342052 0.342215 0.352122 0.359549 0.362387 0.370261 0.376052 0.378564 0.379660 0.382734 0.392578 0.399738 0.405713 0.416110 0.426870 0.430639 0.432586 0.439625 0.441269 0.465375 0.474484 0.483878 0.498791 0.500700 0.510610 0.514377 0.519423 0.534595 0.548601 0.552135 0.571425 0.575089 0.583671 0.587050 0.596011 0.600501 0.632243 0.638570 0.653808 0.685690 0.686334 0.702861 0.718012 0.719186 0.724540 0.739763 0.747418 0.756366 0.772526 0.796692 0.811045 0.812043 0.827923 0.841458 0.856429 0.869408 0.889074 0.908860 0.915282 0.922230 0.937327 0.946635 0.954194 0.959742 0.991507 1.000955 1.009978 1.040783 1.054790 1.066771 1.069772 1.079788 1.087093 1.124907 1.131780 1.147538 1.179820 1.188486 1.201785 1.214277 1.245595 1.268262 1.316543 1.370478 1.377527 1.394881 1.429729 1.455232 1.469087 1.557628 1.668125 1.711089 1.762536 22.247647 22.367601 22.432204 22.481562 22.516316 22.561382 22.575889 22.607009 22.607989 22.625146 22.660955 22.708063 22.718227 22.738263 22.772964 22.803456 31.358340 31.476738 41.459895 41.499457 41.522896 41.568668 29.116220 29.116232 29.117708 29.117411 22.046927 22.044426 15.958898 15.957002 15.954568 15.959933 15.952263 15.952849 15.952804 15.954340 15.953032 15.954369 15.954290 15.954800 15.952135 15.955376 15.952699 15.956534 2.488911 2.408187 2.772943 2.816031 2.037973 1.489961 1.597579 1.645639 1.637599 1.611835 1.645100 1.757029 1.559900 1.811768 1.873168 1.512602 1.532127 1.566889 1.663262 1.733397 1.662441 1.519469 1.641913 1.926232 1.689021 1.663845 1.189535 2.163139 0.921260 1.444061 1.451052 1.212109 1.778248 1.841456 1.351757 1.377818 1.676031 1.468078 1.454660 1.150106 1.547554 1.077800 1.169377 1.767455 1.637883 1.518147 1.382458 2.227469 2.130023 1.549692 1.398255 2.381098 2.464297 1.211087 2.584025 1.579299 2.365802 1.764291 1.431030 1.494582 2.132809 1.978875 2.105461 1.572395 2.172788 1.722424 1.375659 1.360773 1.333227 1.226820 1.732823 1.178916 1.900784 1.145541 2.016051 1.903986 1.432803 1.261906 1.117304 1.504893 1.615129 1.938964 2.092465 1.182804 1.413428 1.651004 1.497646 1.593919 1.687946 1.853617 2.013549 1.058340 1.501782 1.992873 1.156964 1.650664 1.404748 1.428026 1.983024 1.285085 1.966030 1.124089 1.580898 2.100103 1.321348 1.429737 2.102590 1.366660 1.348865 1.795641 1.773307 1.708510 1.376191 1.817130 2.158454 1.542823 2.365460 2.159958 1.940281 1.365878 2.171479 1.406073 2.170184 2.081877 2.634354 2.485507 1.535649 2.713513 1.557918 2.204568 2.599156 1.510884 2.084349 2.485142 1.536633 2.185394 1.740625 2.262638 2.382227 2.648095 2.259207 1.940639 2.334423 2.033382 2.925952 2.355833 2.794385 3.123078 2.938079 2.463709 2.296007 2.643520 2.804879 2.622172 2.233612 2.448975 2.551423 2.282400 2.398703 2.408401 2.617603 2.323814 2.734137 2.405377 2.793155 2.963889 2.534872 2.656479 2.782942 2.780661 2.979598 2.915888 2.892945 2.890355 2.672622 2.870668 2.722364 2.799040 2.924312 2.463656 2.641964 2.645136 2.852028 2.599311 2.722921 2.971728 2.846602 2.984388 2.866877 2.769520 3.058292 2.802237 2.969200 2.870260 3.134951 3.417243 3.409937 3.278166 3.283317 3.083524 4.827318 4.994594 5.294115 5.352117 57.410849 57.394777 57.407913 57.404811 57.413910 57.408591 57.401104 57.382061 57.412233 57.412568 57.394439 57.392166 57.395356 57.406256 57.386486 57.383604 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1.17420 0.81414 0.72010 0.69466 0.85490 0.91404 0.93707 0.18181 0.15338 0.24875 1.17440 0.81369 0.75377 0.44820 0.93123 0.89796 0.75026 -0.13818 -0.16447 0.21226 1.17438 0.81373 0.75229 0.43951 0.91915 0.90332 0.76300 -0.10343 -0.19008 0.21568 1.17431 0.81374 0.75048 0.46200 0.90443 0.92299 0.79620 -0.06996 -0.17415 0.22436 1.17438 0.81368 0.75738 0.47156 0.92204 0.92262 0.75354 -0.06077 -0.17067 0.21533 1.17428 0.81394 0.74126 0.62346 0.92361 0.94178 0.78275 0.11677 0.22494 0.23243 1.17433 0.81394 0.74708 0.61782 0.91840 0.95992 0.75294 0.16405 0.22027 0.21290 1.17436 0.81402 0.74995 0.55169 0.91864 0.94099 0.75840 0.09204 0.14046 0.23474 1.17434 0.81403 0.74759 0.56371 0.91121 0.94481 0.76787 0.03691 0.16606 0.24220 1.17440 0.81407 0.76671 0.30505 0.80691 0.95785 0.80027 -0.09141 -0.25077 0.19855 1.17433 0.81410 0.74551 0.56401 0.92555 0.90614 0.79693 0.17941 0.11225 0.26397 1.17438 0.81398 0.76683 0.35866 0.78777 0.93702 0.85010 -0.08459 -0.24027 0.22879 1.17438 0.81403 0.75436 0.56831 0.95351 0.91665 0.74208 0.14243 0.10408 0.21899 1.17450 0.81431 0.80018 0.14224 0.81722 0.86664 0.78795 0.08648 0.09123 0.15808 1.17445 0.81422 0.75111 0.60086 0.77898 0.81141 0.98130 0.02052 0.08386 0.19848 1.17421 0.81436 0.72605 0.68282 0.87093 0.91391 0.93643 0.13228 0.19173 0.22904 0.50389 0.23887 0.50389 0.23887 0.50530 0.17910 0.51551 0.24025 0.50682 0.19489 0.51480 0.23755 0.51484 0.25585 0.50682 0.20753 0.48923 0.17609 0.51321 0.25555 0.51321 0.25555 0.50689 0.27725 0.50873 0.26094 0.50873 0.26094 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.309669 -0.219020 -0.218681 -0.269160 -0.471710 0.014500 -0.693052 0.320876 0.312453 0.195593 0.200907 -0.575222 -0.581642 -0.375284 -0.368728 0.518372 -0.482185 0.407318 -0.388827 0.261187 -0.215187 -0.671759 0.257246 0.257245 0.315595 0.244246 0.298292 0.247649 0.229317 0.285655 0.334675 0.231240 0.231244 0.215861 0.230328 0.230328 0.00000 3.61168875e+00 -1.22659741e+00 3.62017330e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1800 -3.1177 0.0001 9.6950 -151.2026 -118.4872 -129.0043 6.0173 0.0016 -0.0012 -18.3045 14.4109 3.8937 6.0173 0.0016 -0.0012 639.9287 -42.4059 0.0048 -3.5488 -58.0611 0.0006 -13.8044 7.7673 0.0071 0.0026 -15822.9473 -1120.4182 -149.8166 653.5329 -0.0106 -40.2297 0.0364 -0.0330 0.0473 -2715.6729 -2449.7836 -234.0274 0.0163 -0.0071 -23.4408 0 -1027.1808071 8.912E-9 2.777E-4 -13.6089734,10.7141166,2.8948568,4.4736811,0.0011576,-0.0009198 C01 [X(C16H14N2O4)] 3.6116887 -1.2265974 0.0000362 @ -0.000446872 -0.000144863 -0.000002428 0.000598833 0.000593088 -0.000012247 0.000100316 -0.000775803 -0.000012519 -0.000005352 -0.000957426 -0.000003480 0.000493768 -0.000441549 -0.000002082 -0.000503218 0.000097506 0.000035918 -0.000046429 -0.000080114 0.000000315 0.000018207 0.000337358 0.000000117 -0.000112625 0.000399752 0.000000685 -0.000008754 -0.000310166 -0.000000140 -0.000025620 -0.000206392 -0.000000124 0.000192372 0.000035603 0.000000020 0.000703985 -0.000205841 -0.000001688 -0.000197024 0.000100502 0.000000096 -0.000040005 -0.000083934 0.000000839 -0.000351312 -0.000048024 -0.000000855 0.000400814 0.000033093 -0.000000133 -0.001234378 0.000147355 -0.000009785 0.000459212 0.000041274 -0.000001493 0.000255762 0.001315616 0.000009198 0.000052027 0.000051710 -0.000000565 -0.000224790 0.000347862 -0.000000133 0.000009875 0.000042405 -0.000004260 0.000009836 0.000042426 0.000004247 -0.000020231 0.000023920 -0.000000034 -0.000043195 -0.000055940 0.000000039 0.000014014 0.000034663 0.000000128 0.000004269 -0.000038140 0.000000188 -0.000022119 -0.000028871 -0.000000025 -0.000032588 -0.000039966 -0.000000056 -0.000118013 0.000089465 0.000000018 0.000047935 -0.000037486 -0.000017968 0.000047589 -0.000037685 0.000018104 0.000019853 -0.000063395 0.000000038 0.000001927 -0.000089004 0.000070506 0.000001929 -0.000088998 -0.000070443 284.1821999999998 AuxInfo=1/0/N:22,21,17,19,14,15,7,12,13,8,9,16,18,10,11,20,5,6,4,2,3,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:36OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s14s16;s6s13;s15s18;s1s4s5;s1;s21;s7;s7;s12;s14;s13;s15;s17;s19;s5;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000255634 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,21,17,19,14,15,7,12,13,8,9,16,18,10,11,20,5,6,4,2,3,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:36OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s14s16;s6s13;s15s18;s1s4s5;s1;s21;s7;s7;s12;s14;s13;s15;s17;s19;s5;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24156.inp" -scrdir="/scratch/" chk=000255634-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 000255634 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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| 0.001319 0.000277 0.006499 0.001898 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.451589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.3421024448 248 584 248 78 78 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,17,19,14,15,7,12,13,8,9,16,18,10,11,20,5,6,4,2,3,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:36OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s14s16;s6s13;s15s18;s1s4s5;s1;s21;s7;s7;s12;s14;s13;s15;s17;s19;s5;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.829579 0.000000 12.251130 2.283608 0.000000 2.357080 11.327338 10.439758 0.000000 2.256629 10.675036 10.267381 2.376186 0.000000 11.900824 1.295234 1.295719 10.272069 9.809380 0.000000 6.977072 6.241973 5.297165 5.163894 5.119121 5.126521 0.000000 5.774422 7.090670 6.524820 4.302618 3.744010 6.126887 1.523711 0.000000 8.153722 4.789760 4.165150 6.539707 6.111341 3.757593 1.523222 2.382943 0.000000 6.455842 6.472319 6.376379 5.389806 4.238429 5.710882 2.417872 1.429067 2.354438 0.000000 7.879774 5.005715 5.014206 6.633644 5.686056 4.266120 2.420877 2.354974 1.433610 1.467060 0.000000 4.396766 8.492156 7.860671 2.946517 2.491981 7.516786 2.634887 1.401567 3.761829 2.471464 3.690710 0.000000 9.513290 3.654499 2.767357 7.799995 7.502054 2.488685 2.641844 3.762427 1.399167 3.683219 2.463019 5.116650 0.000000 5.975529 7.461127 7.639045 5.443120 3.726250 6.853830 3.755665 2.461096 3.744376 1.414194 2.625028 2.869471 5.022669 0.000000 9.057685 4.179795 4.814357 7.974933 6.818324 3.778907 3.763925 3.744627 2.474342 2.623048 1.415950 5.029949 2.869122 3.328533 0.000000 3.641053 9.260783 8.911091 3.031974 1.417007 8.411512 3.888531 2.423668 4.746199 2.823381 4.269078 1.423549 6.143941 2.463922 5.416642 0.000000 4.635473 8.799325 8.805643 4.432766 2.424134 8.116119 4.315884 2.807790 4.731589 2.429482 3.850007 2.474002 6.096852 1.405584 4.711781 1.427033 0.000000 10.484443 2.381312 2.379651 8.946095 8.363962 1.476776 3.879831 4.724023 2.409043 4.236209 2.789380 6.123814 1.417536 5.384209 2.435666 6.958977 6.639360 0.000000 10.304274 2.772714 3.653686 9.043217 8.091638 2.489406 4.336618 4.741806 2.830893 3.853454 2.435276 6.111490 2.486985 4.714783 1.407450 6.676807 6.079782 1.416438 0.000000 1.405120 11.520800 10.870377 1.256707 1.389146 10.557095 5.585034 4.435885 6.801353 5.246361 6.625872 3.040331 8.145306 4.973242 7.868729 2.521435 3.757408 9.159479 9.060797 0.000000 1.492715 13.932374 13.170535 2.772466 3.636204 12.933648 7.875547 6.842191 9.177716 7.694165 9.069459 5.440647 10.488274 7.353789 10.316179 4.939895 6.055767 11.560788 11.504734 2.447981 0.000000 2.421848 15.234078 14.578128 4.263794 4.666368 14.281031 9.282664 8.157645 10.525371 8.877649 10.298682 6.764253 11.865173 8.360243 11.478246 6.061819 6.991336 12.879148 12.725183 3.724048 1.525189 0.000000 7.117505 6.592092 5.439030 5.170430 5.423354 5.426534 1.107228 2.192238 2.192086 3.182085 3.185294 3.001405 3.012566 4.448526 4.458029 4.313589 4.889627 4.312278 4.913110 5.726720 7.900728 9.341459 0.000000 7.117515 6.592109 5.439081 5.170429 5.423351 5.426522 1.107228 2.192238 2.192087 3.182085 3.185291 3.001404 3.012567 4.448528 4.458024 4.313588 4.889628 4.312274 4.913104 5.726714 7.900745 9.341504 1.773741 0.000000 4.150642 9.113187 8.233169 2.223766 2.737967 8.048573 2.944209 2.188628 4.323455 3.472030 4.542302 1.092083 5.576750 3.961365 5.931941 2.180573 3.459138 6.732171 6.902679 2.746559 4.938717 6.371947 3.060568 3.060565 0.000000 6.796386 7.342938 7.847151 6.473921 4.592531 6.917682 4.609302 3.462668 4.289437 2.191841 2.954607 3.964428 5.415515 1.095010 3.173905 3.453132 2.168918 5.497220 4.573383 5.908845 8.224444 9.126275 5.321278 5.321279 5.056242 0.000000 9.947902 3.969561 2.415069 8.055750 8.063487 2.682167 2.972611 4.345481 2.195876 4.549834 3.473122 5.597459 1.093183 5.937858 3.961470 6.769069 6.903337 2.173413 3.462800 8.552620 10.804049 12.235227 3.095044 3.095045 5.867515 6.421691 0.000000 9.119594 4.834765 5.782360 8.306885 6.863219 4.658482 4.610157 4.279755 3.471744 2.944995 2.190126 5.414053 3.963903 3.166258 1.094781 5.520858 4.564563 3.430323 2.171267 8.036094 10.460075 11.517870 5.323392 5.323386 6.410617 2.659021 5.056173 0.000000 4.578937 9.620363 9.779959 4.921506 2.624508 9.022657 5.412012 3.904701 5.767687 3.426390 4.776809 3.461373 7.109489 2.170463 5.460778 2.184962 1.097028 7.551048 6.861211 4.011125 6.063461 6.782692 5.970579 5.970580 4.355427 2.494551 7.953869 5.124410 0.000000 11.243481 2.412848 3.962311 10.074568 9.008172 2.674815 5.429381 5.783305 3.922776 4.793497 3.441498 7.132166 3.459042 5.485246 2.191550 7.603262 6.882558 2.166743 1.092870 10.035687 12.483502 13.664891 5.988423 5.988415 7.958648 5.160161 4.335887 2.531047 7.570061 0.000000 2.279245 11.233329 10.992019 3.221444 1.022780 10.446215 5.967789 4.519123 6.827832 4.762149 6.229182 3.390280 8.226954 3.964714 7.231878 2.095646 2.561624 8.980078 8.568040 2.039117 3.770896 4.492156 6.318108 6.318109 3.748831 4.646279 8.864601 7.126095 2.311447 9.416916 0.000000 2.118404 13.888512 13.027955 2.710717 3.958184 12.853742 7.773488 6.849254 9.123736 7.793016 9.117191 5.471436 10.394095 7.571041 10.400505 5.144392 6.338094 11.515029 11.538426 2.698255 1.104977 2.199525 7.849109 7.644139 4.862125 8.485471 10.646350 10.610235 6.448661 12.539233 4.235794 0.000000 2.118407 13.888362 13.027773 2.710582 3.958137 12.853598 7.773335 6.849124 9.123592 7.792906 9.117070 5.471312 10.393943 7.570961 10.400393 5.144310 6.338032 11.514888 11.538303 2.698201 1.104977 2.199526 7.643971 7.848955 4.861981 8.485403 10.646187 10.610141 6.448631 12.539117 4.235789 1.790415 0.000000 3.392626 16.089567 15.325985 4.899780 5.648143 15.095761 10.033560 8.998915 11.339528 9.807788 11.203723 7.597527 12.649839 9.367572 12.423361 7.014980 8.017544 13.720123 13.637749 4.579795 2.162249 1.105171 10.031977 10.032025 7.092824 10.167789 12.952011 12.511285 7.857770 14.601285 5.555352 2.545252 2.545252 0.000000 2.678981 15.363402 14.800470 4.689504 4.770395 14.450316 9.534235 8.345626 10.715350 8.968412 10.404424 6.979222 12.071185 8.357416 11.531971 6.165891 6.976137 13.031491 12.808332 4.008501 2.179519 1.103156 9.550978 9.715940 6.684334 9.060172 12.491502 11.510328 6.671391 13.717689 4.462128 3.114302 2.547888 1.790006 0.000000 2.678982 15.363540 14.800632 4.689583 4.770437 14.450446 9.534361 8.345736 10.715475 8.968510 10.404533 6.979321 12.071318 8.357492 11.532074 6.165963 6.976197 13.031618 12.808445 4.008540 2.179521 1.103157 9.716017 9.551163 6.684440 9.060240 12.491643 11.510418 6.671425 13.717799 4.462138 2.547886 3.114304 1.790006 1.791292 0.000000 C16H14N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,17,19,14,15,7,12,13,8,9,16,18,10,11,20,5,6,4,2,3,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:36OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s2s3;;s7;s7;s8;s9s10;s8;s9;s10;s11;s5s12;s14s16;s6s13;s15s18;s1s4s5;s1;s21;s7;s7;s12;s14;s13;s15;s17;s19;s5;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2120337 0.0847422 0.0793242 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= 10000 LenP2D= 31986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.58D-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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1026.66515555847 -1026.68909977374 -0.023944215273 -1024.15440235208 2.534697421660 -1026.86867423386 -2.714271881779 -1027.05453792614 -0.185863692278 -1026.86366171440 0.190876211744 -1027.11369863807 -0.250036923680 -1027.15628539810 -0.042586760021 -1027.17355968324 -0.017274285141 -1027.18040876903 -0.006849085798 -1027.18071514663 -0.000306377598 -1027.18074847406 -0.000033327432 -1027.18075134077 -0.000002866705 -1027.18079523959 -0.000043898818 -1027.18079603738 -0.000000797789 -1027.18079381899 0.000002218385 -1027.18079598278 -0.000002163785 -1027.18079996022 -0.000003977442 -1027.18080045830 -0.000000498078 -1027.18080046517 -0.000000006871 -1027.18080046569 -0.000000000522 -1027.18080046574 -0.000000000047 -1027.18080047 22 1.022409762650e+03 -5.575841436784e+03 1.936908771224e+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= 1.33D-14 1.00D-09 XBig12= 1.97D+03 3.81D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 5.58D+02 5.52D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.80D+00 1.39D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.67D-03 5.45D-03. 92 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.80D-07 7.40D-05. 24 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.81D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 7.80D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 550 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.980 12.199 203.421 -0.001 -0.010 89.857 884.813 39.332 513.331 0.000 -0.032 139.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3255.800S 2018-02-13T05:25:57.000+01:00 -18.81494 -18.78827 -18.78826 -18.76682 -14.19932 -14.06459 -10.06532 -9.97890 -9.96867 -9.96784 -9.93930 -9.93710 -9.93400 -9.93326 -9.93233 -9.93036 -9.93020 -9.92979 -9.92851 -9.92641 -9.91833 -9.90559 -1.09568 -1.02467 -0.94345 -0.94016 -0.89114 -0.83245 -0.79819 -0.76074 -0.72637 -0.71765 -0.69886 -0.69279 -0.64975 -0.64504 -0.60235 -0.58172 -0.56871 -0.55643 -0.53315 -0.52536 -0.50749 -0.48989 -0.48319 -0.46263 -0.45688 -0.45465 -0.44957 -0.42852 -0.41933 -0.41560 -0.41332 -0.40699 -0.40455 -0.40373 -0.39514 -0.38273 -0.37143 -0.36283 -0.35823 -0.35498 -0.34488 -0.34464 -0.33118 -0.32140 -0.31849 -0.31559 -0.30087 -0.26570 -0.25878 -0.25592 -0.24872 -0.24657 -0.24467 -0.24085 -0.22711 -0.20354 -0.12967 -0.07327 -0.06491 -0.04946 -0.03085 0.00251 0.03652 0.04925 0.06013 0.06377 0.07551 0.07855 0.08993 0.09709 0.09861 0.11246 0.11799 0.11869 0.12969 0.13606 0.14414 0.15281 0.15357 0.15608 0.16307 0.17348 0.17841 0.17979 0.18162 0.18560 0.19328 0.20316 0.20474 0.21246 0.22395 0.22912 0.22998 0.24255 0.24517 0.25104 0.26062 0.26544 0.26842 0.26953 0.27934 0.28098 0.28706 0.29234 0.30085 0.30254 0.30355 0.30825 0.31779 0.32259 0.32612 0.34205 0.34222 0.35212 0.35955 0.36239 0.37026 0.37605 0.37857 0.37966 0.38274 0.39258 0.39974 0.40572 0.41611 0.42687 0.43064 0.43259 0.43963 0.44127 0.46538 0.47449 0.48388 0.49879 0.50070 0.51061 0.51438 0.51942 0.53460 0.54860 0.55213 0.57142 0.57509 0.58367 0.58705 0.59601 0.60050 0.63224 0.63857 0.65381 0.68569 0.68633 0.70286 0.71801 0.71919 0.72454 0.73976 0.74742 0.75637 0.77253 0.79669 0.81104 0.81204 0.82792 0.84146 0.85643 0.86941 0.88907 0.90886 0.91528 0.92223 0.93733 0.94663 0.95419 0.95974 0.99151 1.00096 1.00998 1.04078 1.05479 1.06677 1.06977 1.07979 1.08709 1.12491 1.13178 1.14754 1.17982 1.18849 1.20179 1.21428 1.24560 1.26826 1.31654 1.37048 1.37753 1.39488 1.42973 1.45523 1.46909 1.55763 1.66813 1.71109 1.76254 22.24765 22.36760 22.43220 22.48156 22.51632 22.56138 22.57589 22.60701 22.60799 22.62515 22.66096 22.70806 22.71823 22.73826 22.77296 22.80346 31.35834 31.47674 41.45989 41.49946 41.52290 41.56867 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.309668 -0.219017 -0.218682 -0.269166 -0.471714 0.014501 -0.693054 0.320879 0.312474 0.195608 0.200899 -0.575237 -0.581637 -0.375290 -0.368739 0.518374 -0.482171 0.407301 -0.388822 0.261202 -0.215188 -0.671758 0.257246 0.257245 0.315593 0.244244 0.298290 0.247649 0.229314 0.285653 0.334674 0.231240 0.231244 0.215860 0.230327 0.230327 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 O O O N N C C C C C C C C C C C C C C C C -0.309668 -0.219017 -0.218682 -0.269166 -0.137040 0.014501 -0.178563 0.320879 0.312474 0.195608 0.200899 -0.259644 -0.283347 -0.131045 -0.121091 0.518374 -0.252857 0.407301 -0.103170 0.261202 0.247296 0.004757 0.00000 3.60389619e+00 1.24924658e+00 -3.63840494e-05 4.76979584e+02 1.21991621e+01 2.03420546e+02 -7.52560010e-04 -1.04042662e-02 8.98566769e+01 -1.9614 -1.7330 -0.0009 0.0006 0.0011 6.1921 18.4317 34.5978 55.9642 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 18.3706 34.5056 55.9640 56.4573 65.2980 71.1290 107.6122 124.3902 149.2562 166.8890 172.0834 214.9663 239.3039 249.3259 258.6725 289.8509 326.9386 350.3261 369.4105 379.6305 423.6402 444.7801 473.7817 500.8741 510.7560 542.3988 558.5184 587.7806 621.0052 647.0585 660.2844 681.4268 704.3171 705.3123 718.5738 734.4756 745.3326 769.0950 773.0736 799.4454 826.7696 849.6301 853.2824 893.1584 893.3129 935.5298 941.4555 951.1685 980.4027 981.8449 988.8664 997.5140 1041.2638 1068.1895 1110.9598 1115.5204 1136.3126 1136.3203 1139.2603 1148.5285 1174.7033 1183.4641 1199.2957 1208.5472 1236.5596 1249.8323 1269.3983 1290.3842 1314.2483 1350.9915 1356.3011 1378.4987 1400.6270 1401.8983 1425.7937 1439.5379 1453.8297 1463.7233 1466.9671 1475.8256 1488.3728 1499.9424 1514.1113 1587.5153 1593.4144 1618.8701 1631.1283 1656.6112 2989.9270 2997.5717 3009.8022 3035.1040 3068.9151 3094.4029 3109.8314 3121.5897 3146.7390 3150.5318 3173.5127 3178.2460 3185.6423 3537.3677 3.1725 3.5090 5.1978 6.9088 5.9605 6.8590 3.7913 6.1640 3.9339 6.2154 5.0916 7.4466 2.1270 1.3455 3.6977 6.9057 5.7963 6.9055 5.0159 4.1582 2.7356 3.0656 6.5335 6.0685 3.5198 5.0251 5.8789 3.1686 6.9204 1.3673 7.4095 4.7714 7.1195 4.6921 3.6786 6.0014 6.6021 3.4479 6.0667 1.0952 1.5072 3.6633 1.5655 4.6717 1.6157 1.3640 4.1522 1.3974 1.8412 3.8162 1.3784 5.4301 3.3707 1.9512 2.2355 2.0292 1.1543 1.7513 1.4614 1.8360 2.1431 2.6681 2.3391 2.7000 2.0115 1.1313 1.6399 1.4762 2.9737 8.4375 1.4471 3.7042 1.2690 4.7482 1.2145 3.5626 3.3094 1.0405 4.7723 1.0637 1.1043 4.2161 2.0858 8.0516 6.0395 7.2002 6.8094 8.2132 1.0612 1.0359 1.0580 1.0992 1.1071 1.0985 1.1027 1.0883 1.0912 1.0958 1.0928 1.0932 1.0949 1.0761 0.0006 0.0025 0.0096 0.0130 0.0150 0.0204 0.0259 0.0562 0.0516 0.1020 0.0888 0.2027 0.0718 0.0493 0.1458 0.3418 0.3650 0.4993 0.4033 0.3531 0.2893 0.3573 0.8641 0.8970 0.5410 0.8710 1.0805 0.6450 1.5724 0.3373 1.9033 1.3054 2.0808 1.3753 1.1191 1.9075 2.1609 1.2016 2.1362 0.4124 0.6070 1.5580 0.6716 2.1957 0.7597 0.7034 2.1683 0.7449 1.0427 2.1675 0.7941 3.1834 2.1532 1.3117 1.6256 1.4878 0.8781 1.3323 1.1175 1.4269 1.7424 2.2017 1.9822 2.3235 1.8122 1.0412 1.5569 1.4482 3.0262 9.0734 1.5685 4.1472 1.4667 5.4982 1.4547 4.3497 4.1212 1.3134 6.0509 1.3650 1.4413 5.5887 2.8173 11.9556 9.0345 11.1179 10.6743 13.2801 5.5896 5.4839 5.6470 5.9659 6.1436 6.1971 6.2831 6.2479 6.3660 6.4087 6.4842 6.5063 6.5464 7.9333 0.0041 0.1666 0.0138 0.0028 2.6056 4.0872 0.5108 2.0298 4.0277 5.7323 3.6750 3.3773 8.7926 2.9904 0.1385 9.1978 2.0034 5.2600 1.0673 12.6373 12.8914 0.0238 0.5410 0.7251 1.6488 0.4248 2.1683 7.0006 0.9951 33.9497 0.1289 1.7296 20.8505 60.4680 11.7273 0.1963 14.7104 2.6265 0.4014 3.8652 84.8031 3.9144 16.3090 13.8755 15.6094 0.4908 34.2500 1.7134 35.3787 74.5706 0.0081 12.4820 367.2132 29.5605 28.2836 31.6319 0.0113 29.2063 5.0546 543.4712 392.9553 74.7671 286.2910 411.5372 64.5167 0.0024 16.9591 26.7868 106.2980 81.3004 47.0749 98.3384 29.7912 24.1427 14.2380 15.6933 52.8249 12.5342 176.7118 22.8666 42.2272 90.3137 649.0077 11.9114 195.5163 169.8683 140.8660 192.9603 5.7352 24.6898 24.1036 3.8766 8.8515 29.6776 43.7657 18.8566 1.9615 20.4389 1.3434 4.3735 1.5106 49.0644 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 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