Gaussian 09 GINC-KIMIK2099 CBGUSER 000158503 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,18,17,19,8,11,9,6,7,10,13,14,12,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s6;s8;s1s7;s4s10s11;s3s9;s2s12s14;s8;s9;s11;s5s17;s16;s18s20;s1;s2;s16;s17;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18518.inp" -scrdir="/scratch/" chk=000158503.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158503 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 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 14 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 23 12 22 15 23 14 30 13 10 19 7 9 10 8 12 11 16 14 17 13 13 18 15 15 20 24 19 25 21 26 27 21 28 29 31 32 33 34 35 36 1.3643 1.4253 1.3658 1.4247 1.3663 0.97 1.2245 1.3533 1.3477 1.4171 1.4139 1.3964 1.4848 1.4064 1.4114 1.4077 1.3986 1.4001 1.473 1.4825 1.4027 1.3968 1.3905 1.3993 1.079 1.385 1.0842 1.3904 1.0865 1.085 1.3893 1.0866 1.0857 1.0937 1.0945 1.096 1.0946 1.0935 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 14 10 7 7 9 6 6 8 7 7 11 6 6 14 5 5 6 8 8 13 1 1 7 4 4 10 3 3 9 2 2 12 8 8 20 9 9 19 11 11 21 5 5 17 16 16 21 18 18 20 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 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 23 23 23 23 23 23 22 23 30 19 9 10 10 8 12 12 11 16 16 14 17 17 6 13 13 13 18 18 7 15 15 10 11 11 9 15 15 12 14 14 20 24 24 19 25 25 21 26 26 17 27 27 21 28 28 20 29 29 31 32 33 32 33 33 34 35 36 35 36 36 116.9518 116.8957 110.2905 116.2683 121.2233 122.5213 116.2554 119.1424 117.4821 123.3755 120.0099 123.2371 116.753 119.3081 119.54 121.1519 125.3793 114.8556 119.7651 119.799 121.7184 118.4826 124.2705 114.2726 121.457 119.8226 121.4152 118.7622 121.0094 118.8028 120.1877 120.2085 119.4497 120.3418 121.6407 124.5064 113.8509 118.5486 123.5269 117.9166 119.9327 121.3523 118.715 124.0085 115.2165 120.7746 120.2892 119.8417 119.869 119.666 120.1625 120.1714 110.0786 107.73 113.1274 107.4368 110.6174 107.6178 110.8117 108.2298 110.6177 108.5607 109.97 108.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 12 12 12 23 23 15 15 15 30 30 19 19 10 10 9 9 10 10 7 7 10 10 7 7 9 9 6 6 12 12 6 6 8 8 7 7 16 16 7 7 11 11 6 6 17 17 6 6 14 14 5 5 6 6 8 8 18 18 8 8 13 13 1 1 7 7 3 3 9 9 8 8 24 24 9 9 25 25 11 11 26 26 16 16 28 28 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 22 22 22 15 15 23 23 23 14 14 10 10 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 7 15 31 32 33 12 14 34 35 36 9 15 6 13 17 27 8 12 8 12 14 17 14 17 5 13 5 13 11 16 11 16 1 15 1 15 13 18 13 18 20 24 20 24 3 15 3 15 19 25 19 25 4 11 4 11 4 10 4 10 21 26 21 26 2 14 2 14 2 12 2 12 21 28 21 28 5 27 5 27 20 29 20 29 18 29 18 29 -119.9999 59.97 -107.3978 135.7419 16.9206 89.9934 -89.9993 -59.7526 -178.6807 62.481 30.2871 -149.6734 -0.0181 -179.9672 -0.0005 179.7699 -179.953 0.0269 0.0189 179.9988 -0.0271 179.9567 179.9993 -0.0168 -179.9465 0.0002 0.0267 179.9734 -0.0517 179.9193 179.9697 -0.0594 179.9588 -0.0091 -0.0622 179.9699 0.0639 -179.9983 -179.9089 0.0289 -179.9873 -0.545 -0.0155 179.4269 -179.9512 0.0088 0.0653 -179.9748 0.0009 -178.955 179.9844 1.0285 0.0091 179.9638 -179.9431 0.0117 179.9097 -0.0444 -0.0302 -179.9842 -0.0081 -179.9908 179.9305 -0.0522 0.028 -179.9795 179.9988 -0.0086 -0.0377 179.9696 -179.9986 0.0088 -0.0189 179.8799 -179.5164 0.3824 0.0085 -179.7497 179.0235 -0.7347 -0.0272 -179.9647 179.9559 0.0184 0.0405 179.978 -179.8583 0.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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= 13530 NPrTT= 70647 LenC2= 11991 LenP2D= 39012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.17D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00332 0.00356 0.00748 0.00932 0.01471 0.01688 0.01742 0.01823 0.01864 0.01961 0.02011 0.02041 0.02050 0.02084 0.02115 0.02132 0.02160 0.02170 0.02187 0.02212 0.02233 0.02284 0.02335 0.02692 0.02759 0.03160 0.03577 0.04501 0.09916 0.10165 0.10809 0.11044 0.12500 0.13766 0.15780 0.15906 0.15962 0.16000 0.16016 0.16034 0.16066 0.16179 0.16230 0.16385 0.18326 0.21851 0.21918 0.22517 0.22635 0.23133 0.24523 0.24597 0.24783 0.24820 0.24983 0.25014 0.25073 0.25386 0.25613 0.27321 0.30452 0.32478 0.33644 0.34066 0.34251 0.34344 0.34447 0.34739 0.34976 0.35153 0.35218 0.35341 0.35388 0.35467 0.35778 0.36204 0.37676 0.39251 0.39533 0.40714 0.41192 0.41406 0.42247 0.43242 0.43731 0.45124 0.45505 0.45833 0.46153 0.47112 0.47244 0.49281 0.50517 0.52232 0.52789 0.53732 0.54428 0.58033 0.63222 0.80132 0.90449 RFO step: Lambda=-2.95024341D-08. 1 2 3 0.00123068 0.00000180 0.00000000 0.00000166 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.64182 2.80795 2.64608 2.80251 2.64996 1.86863 2.39862 2.56621 2.58464 2.73396 2.73649 2.73069 2.80802 2.68947 2.71311 2.70026 2.71403 2.69594 2.84350 2.81421 2.68237 2.73058 2.64597 2.66069 2.05678 2.64491 2.07435 2.65178 2.06865 2.06932 2.67601 2.07109 2.06934 2.07996 2.07908 2.08932 2.08934 2.07886 2.08141 2.05249 2.04676 1.94423 2.06350 2.12134 2.13091 2.03040 2.07521 2.03630 2.17168 2.08652 2.15558 2.04082 2.08397 2.06993 2.12928 2.16517 2.02233 2.09553 2.13753 2.11020 2.03527 2.09985 2.04995 2.13167 2.12125 2.12888 2.03301 2.14561 2.04662 2.09094 2.03952 2.14287 2.10019 2.12051 2.07418 2.08843 2.08939 2.13293 2.06085 2.11256 2.04589 2.12470 2.14693 2.02337 2.11286 2.10924 2.07915 2.09478 2.07233 2.10508 2.10568 1.92707 1.82821 1.91365 1.93385 1.93662 1.92157 1.91916 1.82739 1.93163 1.92070 1.93018 1.93239 -2.11804 1.08519 -1.08014 3.12037 1.05885 2.18622 -0.99269 -0.99037 -3.05312 1.14727 0.08097 -3.05576 -0.00513 3.11715 -0.02731 3.12203 -3.09775 0.04250 0.08033 -3.06260 -0.00859 3.13253 3.09850 -0.04356 -3.13611 0.02557 0.04019 -3.08133 -0.11120 3.00487 3.03185 -0.13527 3.13628 -0.06991 -0.00674 3.07026 0.03711 -3.12645 -3.08061 0.03902 3.13474 -0.01857 -0.03176 3.09812 -3.13662 -0.00001 0.00546 -3.14111 0.01543 -3.12092 -3.12664 0.02018 -0.06953 3.06306 3.05358 -0.09703 -3.08480 0.06585 0.07788 -3.05466 -0.01761 3.13320 3.10325 -0.02912 -0.03521 -3.14045 -3.11397 0.06397 0.00738 3.11041 -3.12950 -0.02648 0.00271 3.13836 -3.12707 0.00858 0.02190 -3.12783 -3.12471 0.00875 -0.01261 -3.13923 3.11934 -0.00728 0.02009 -3.13648 -3.11551 0.01111 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00005 -0.00004 -0.00005 0.00022 0.00002 -0.00010 -0.00014 0.00005 0.00005 0.00002 0.00021 -0.00020 0.00033 0.00027 -0.00040 -0.00061 -0.00045 -0.00133 -0.00140 -0.00287 -0.00285 -0.00266 0.00000 -0.00005 0.00029 0.00038 0.00023 0.00013 -0.00003 -0.00016 -0.00008 -0.00021 0.00035 0.00040 0.00040 0.00045 -0.00058 -0.00067 -0.00063 -0.00072 0.00032 0.00033 0.00045 0.00046 -0.00011 -0.00005 -0.00024 -0.00018 0.00022 0.00005 0.00021 0.00004 -0.00009 -0.00016 -0.00009 -0.00015 -0.00038 -0.00033 -0.00043 -0.00038 0.00002 -0.00009 0.00007 -0.00004 0.00129 0.00106 0.00137 0.00115 -0.00116 -0.00094 -0.00100 -0.00077 0.00004 0.00011 -0.00012 -0.00005 0.00006 0.00013 -0.00001 0.00007 0.00025 0.00018 0.00020 0.00013 0.00005 0.00004 0.00011 0.00011 -0.00039 -0.00028 -0.00028 -0.00018 -0.00008 -0.00006 -0.00015 -0.00013 0.00004 0.00002 0.00004 0.00002 2.64177 2.80794 2.64612 2.80251 2.64997 1.86863 2.39862 2.56623 2.58463 2.73397 2.73655 2.73070 2.80799 2.68951 2.71315 2.70026 2.71405 2.69593 2.84353 2.81424 2.68236 2.73056 2.64595 2.66072 2.05679 2.64493 2.07435 2.65180 2.06865 2.06933 2.67600 2.07109 2.06935 2.07994 2.07909 2.08938 2.08934 2.07887 2.08145 2.05241 2.04649 1.94426 2.06353 2.12135 2.13091 2.03039 2.07524 2.03628 2.17166 2.08652 2.15558 2.04081 2.08396 2.06995 2.12928 2.16516 2.02230 2.09557 2.13755 2.11019 2.03525 2.09994 2.04987 2.13166 2.12127 2.12886 2.03302 2.14572 2.04653 2.09093 2.03958 2.14276 2.10023 2.12053 2.07420 2.08840 2.08939 2.13292 2.06086 2.11257 2.04589 2.12468 2.14692 2.02337 2.11287 2.10924 2.07913 2.09481 2.07232 2.10506 2.10570 1.92702 1.82817 1.91360 1.93407 1.93664 1.92148 1.91903 1.82744 1.93168 1.92072 1.93039 1.93219 -2.11770 1.08546 -1.08055 3.11976 1.05841 2.18489 -0.99409 -0.99324 -3.05597 1.14461 0.08096 -3.05582 -0.00484 3.11753 -0.02707 3.12217 -3.09779 0.04234 0.08025 -3.06281 -0.00825 3.13292 3.09890 -0.04312 -3.13669 0.02490 0.03956 -3.08204 -0.11088 3.00519 3.03230 -0.13482 3.13617 -0.06996 -0.00698 3.07008 0.03733 -3.12640 -3.08040 0.03906 3.13465 -0.01872 -0.03184 3.09797 -3.13700 -0.00034 0.00503 -3.14149 0.01545 -3.12101 -3.12657 0.02015 -0.06824 3.06412 3.05495 -0.09588 -3.08596 0.06491 0.07688 -3.05543 -0.01757 3.13331 3.10313 -0.02917 -0.03515 -3.14032 -3.11397 0.06404 0.00763 3.11058 -3.12930 -0.02635 0.00276 3.13841 -3.12695 0.00869 0.02151 -3.12811 -3.12500 0.00857 -0.01269 -3.13929 3.11919 -0.00741 0.02013 -3.13647 -3.11547 0.01113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.008267 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082662e-07 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 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 14 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 23 12 22 15 23 14 30 13 10 19 7 9 10 8 12 11 16 14 17 13 13 18 15 15 20 24 19 25 21 26 27 21 28 29 31 32 33 34 35 36 1.398 1.4859 1.4002 1.483 1.4023 0.9888 1.2693 1.358 1.3677 1.4467 1.4481 1.445 1.4859 1.4232 1.4357 1.4289 1.4362 1.4266 1.5047 1.4892 1.4194 1.445 1.4002 1.408 1.0884 1.3996 1.0977 1.4033 1.0947 1.095 1.4161 1.096 1.095 1.1007 1.1002 1.1056 1.1056 1.1001 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 15 14 10 7 7 9 6 6 8 7 7 11 6 6 14 5 5 6 8 8 13 1 1 7 4 4 10 3 3 9 2 2 12 8 8 20 9 9 19 11 11 21 5 5 17 16 16 21 18 18 20 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 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 23 23 23 23 23 23 22 23 30 19 9 10 10 8 12 12 11 16 16 14 17 17 6 13 13 13 18 18 7 15 15 10 11 11 9 15 15 12 14 14 20 24 24 19 25 25 21 26 26 17 27 27 21 28 28 20 29 29 31 32 33 32 33 33 34 35 36 35 36 36 117.5989 117.2705 111.3963 118.2296 121.5438 122.0921 116.3333 118.9007 116.6713 124.428 119.5486 123.5057 116.9305 119.4029 118.5981 121.999 124.0548 115.8709 120.0651 122.4714 120.9053 116.6121 120.3128 117.4533 122.1354 121.5389 121.9761 116.483 122.9346 117.2627 119.8021 116.8558 122.7774 120.3322 121.4966 118.8417 119.6584 119.7132 122.2079 118.0783 121.0407 117.2209 121.7362 123.01 115.9303 121.0582 120.8505 119.1265 120.0221 118.7356 120.6125 120.6463 110.4131 104.7487 109.6442 110.8016 110.96 110.0981 109.96 104.702 110.674 110.0478 110.5911 110.7177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 12 12 12 23 23 15 15 15 30 30 19 19 10 10 9 9 10 10 7 7 10 10 7 7 9 9 6 6 12 12 6 6 8 8 7 7 16 16 7 7 11 11 6 6 17 17 6 6 14 14 5 5 6 6 8 8 18 18 8 8 13 13 1 1 7 7 3 3 9 9 8 8 24 24 9 9 25 25 11 11 26 26 16 16 28 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 22 22 22 15 15 23 23 23 14 14 10 10 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 7 15 31 32 33 12 14 34 35 36 9 15 6 13 17 27 8 12 8 12 14 17 14 17 5 13 5 13 11 16 11 16 1 15 1 15 13 18 13 18 20 24 20 24 3 15 3 15 19 25 19 25 4 11 4 11 4 10 4 10 21 26 21 26 2 14 2 14 2 12 2 12 21 28 21 28 5 27 5 27 20 29 20 29 18 29 18 -121.3545 62.1768 -61.8876 178.7842 60.6678 125.261 -56.8769 -56.744 -174.9308 65.7338 4.639 -175.0823 -0.2941 178.5993 -1.5645 178.8794 -177.4883 2.435 4.6026 -175.4742 -0.4924 179.4805 177.5312 -2.4959 -179.6857 1.4648 2.3024 -176.547 -6.3711 172.1662 173.712 -7.7507 179.6955 -4.0053 -0.3859 175.9132 2.1261 -179.1325 -176.5059 2.2355 179.6076 -1.0637 -1.8196 177.5091 -179.7149 -0.0005 0.3131 -179.9725 0.8844 -178.8158 -179.1434 1.1564 -3.9836 175.5001 174.957 -5.5593 -176.7458 3.773 4.4621 -175.0192 -1.0091 179.5189 177.8032 -1.6687 -2.0173 -179.9347 -178.4171 3.6655 0.4231 178.2132 -179.3073 -1.5172 0.1556 179.815 -179.1677 0.4918 1.2548 -179.2112 -179.0327 0.5013 -0.7227 -179.8647 178.7252 -0.4169 1.151 -179.7072 -178.5055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:22,23,20,21,16,18,17,19,8,11,9,6,7,10,13,14,12,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s6;s8;s1s7;s4s10s11;s3s9;s2s12s14;s8;s9;s11;s5s17;s16;s18s20;s1;s2;s16;s17;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.645553 0.000000 4.690515 2.720261 0.000000 6.435237 7.657616 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13215 0.85958 0.92882 0.89595 1.33064 1.01717 1.14218 0.43531 0.18707 0.34812 1.13214 0.85960 0.92779 0.89947 1.14386 1.24975 1.09737 0.28227 0.36526 0.30469 1.13222 0.85951 0.94602 0.88196 1.10749 1.12840 1.25192 0.32180 0.28012 0.45565 1.13246 0.85918 0.97629 0.84395 1.20249 1.24516 0.94652 0.28154 0.30617 0.33016 1.15980 0.83018 0.89769 0.74484 1.09497 1.01928 0.80408 0.07197 0.02203 0.25255 1.17419 0.81359 0.74943 0.43398 0.93413 0.93812 0.80005 -0.13327 -0.20806 0.20855 1.17421 0.81370 0.74112 0.48980 0.91143 0.91554 0.82050 -0.10231 -0.28530 0.21488 1.17430 0.81370 0.75076 0.45520 0.90526 0.93937 0.77710 -0.16284 -0.10139 0.21235 1.17419 0.81374 0.75194 0.38410 0.93536 0.93817 0.80602 -0.46027 -0.11492 0.22319 1.17428 0.81361 0.76085 0.43605 0.95127 0.88935 0.77637 0.21772 0.16813 0.22986 1.17428 0.81368 0.75034 0.47788 0.93362 0.91350 0.79176 -0.17587 -0.15573 0.23443 1.17433 0.81368 0.76642 0.32757 0.96558 0.78474 0.82638 0.16050 -0.01836 0.22290 1.17444 0.81358 0.78691 0.32641 0.90815 0.92191 0.71115 0.29728 0.14344 0.16930 1.17428 0.81371 0.76525 0.32398 0.80424 0.95171 0.83543 0.03839 0.30466 0.20530 1.17425 0.81377 0.76018 0.31863 0.85434 0.88973 0.86248 0.01742 0.06577 0.22508 1.17432 0.81392 0.75332 0.54705 0.95167 0.93954 0.74733 0.07961 0.12078 0.23628 1.17428 0.81396 0.74960 0.52603 0.95047 0.93260 0.77276 0.20820 -0.01259 0.25328 1.17434 0.81393 0.75548 0.55652 0.94685 0.95025 0.73368 0.13956 0.13276 0.21215 1.17435 0.81408 0.76720 0.49663 0.88257 0.97508 0.75830 0.15938 0.18793 0.21359 1.17439 0.81402 0.75660 0.52256 0.93066 0.94842 0.74234 -0.01761 0.14994 0.24060 1.17436 0.81408 0.75454 0.52799 0.94801 0.93212 0.75278 0.13134 -0.03372 0.23919 1.17430 0.81429 0.74902 0.67230 0.94471 0.91276 0.80176 0.17678 0.16150 0.11490 1.17429 0.81432 0.74763 0.67751 0.94074 0.96381 0.75829 0.17277 0.19725 0.09379 0.51777 0.18345 0.52065 0.26036 0.51441 0.18841 0.52182 0.21720 0.52061 0.24516 0.52077 0.23637 0.49066 0.14148 0.51674 0.23277 0.51893 0.25162 0.51538 0.25517 0.51748 0.25029 0.51693 0.24833 0.51727 0.24212 5.2783 3.6924 -0.6181 6.4712 -128.2912 -122.2268 -130.5402 -19.9213 1.0713 0.7423 -1.2718 4.7926 -3.5208 -19.9213 1.0713 0.7423 -16.8333 24.0838 -1.6071 75.4530 42.1523 14.0849 9.7247 -3.9360 -14.4084 13.4252 -4735.6590 -3254.0447 -271.9119 -216.0625 38.8050 -245.5539 -21.7632 -9.9213 -0.6668 -1291.5127 -872.4676 -635.3360 84.6518 -23.6557 34.6024 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,20,21,16,18,17,19,8,11,9,6,7,10,13,14,12,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s6;s8;s1s7;s4s10s11;s3s9;s2s12s14;s8;s9;s11;s5s17;s16;s18s20;s1;s2;s16;s17;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722390 0.000000 4.821614 2.801469 0.000000 6.523626 7.848020 7.368068 0.000000 6.191617 6.507759 5.191754 2.765908 0.000000 3.737207 4.241426 3.796268 3.714388 2.475867 0.000000 2.447100 3.749338 4.310981 4.236100 3.790955 1.446748 0.000000 2.968976 4.996161 5.796015 3.718643 4.290978 2.525679 1.485941 0.000000 4.240631 3.757935 2.493803 4.877834 2.853475 1.448087 2.526273 3.868321 0.000000 4.971804 5.684304 4.951273 2.423501 1.357980 1.445019 2.530323 2.935358 2.457942 0.000000 4.396221 6.254229 6.607715 2.414723 3.760608 2.896615 2.524583 1.435717 4.343959 2.545675 0.000000 1.397990 2.424176 3.728591 5.651426 4.917677 2.442758 1.423206 2.573873 2.843899 3.789661 3.852858 0.000000 5.279347 6.605756 6.314006 1.269294 2.427244 2.555557 2.968652 2.564143 3.850561 1.504717 1.489214 4.386441 0.000000 3.717366 2.458467 1.402300 6.165525 4.289429 2.490325 2.910131 4.394714 1.436201 3.779941 5.227926 2.468180 5.042497 0.000000 2.429991 1.400247 2.392862 6.481738 5.126195 2.843417 2.510217 3.896624 2.453996 4.285404 5.032791 1.444958 5.252006 1.400185 0.000000 2.788309 5.329062 6.704746 4.856276 5.712260 3.854622 2.567882 1.428918 5.085745 4.359606 2.441598 3.083566 3.834715 5.341191 4.521637 0.000000 5.666979 4.960960 2.954775 5.025508 2.432164 2.471833 3.810175 4.995376 1.426632 2.772842 5.153730 4.269767 4.275819 2.503883 3.771075 6.313875 0.000000 5.328748 7.476409 8.013201 2.805311 4.896794 4.315112 3.833887 2.483860 5.761952 3.827259 1.419448 5.052423 2.475155 6.625746 6.332597 2.812924 6.525461 0.000000 6.458208 6.187017 4.353057 4.132505 1.367732 2.814134 4.260406 5.123076 2.444105 2.339205 4.883890 5.083764 3.692007 3.771546 4.897650 6.531571 1.399626 6.128770 0.000000 4.106025 6.717659 8.083134 5.049848 6.501695 4.997110 3.854910 2.475160 6.327787 5.199374 2.816160 4.489017 4.302351 6.705573 5.928003 1.407978 7.461561 2.425927 7.492785 0.000000 5.228101 7.688815 8.674078 4.208538 6.172430 5.197819 4.366040 2.880681 6.626867 4.999346 2.457267 5.323208 3.783437 7.272137 6.722194 2.456122 7.566612 1.403260 7.333831 1.416081 0.000000 1.485902 2.874247 5.262569 7.514514 7.165092 4.755883 3.576809 4.075204 5.091059 5.992923 5.435313 2.467184 6.308180 4.373563 3.062426 3.781912 6.480360 6.289817 7.353828 4.937220 6.095263 0.000000 3.858614 1.483022 2.926181 8.787589 7.224350 5.127662 4.802327 6.060364 4.432637 6.536689 7.286782 3.581629 7.560770 3.079055 2.462318 6.380170 5.437350 8.519407 6.736784 7.752795 8.737301 4.151653 0.000000 2.026051 4.704531 6.475044 5.828756 6.351657 4.212981 2.788960 2.174142 5.235278 5.003478 3.430410 2.764591 4.726017 5.193356 4.147914 1.088402 6.574177 3.901079 7.002236 2.164166 3.437350 2.982371 5.719711 0.000000 6.334294 5.163309 2.679462 6.077984 3.399693 3.486627 4.732053 6.005539 2.215755 3.868148 6.239726 4.963344 5.369474 2.787870 4.178595 7.277450 1.097699 7.618513 2.147129 8.475106 8.638269 7.045027 5.432460 7.444949 0.000000 6.367004 8.394867 8.680252 2.407697 4.940198 4.897497 4.676983 3.453424 6.310824 4.105595 2.152832 5.980617 2.612132 7.324280 7.185346 3.906777 6.877210 1.094681 6.264940 3.434381 2.187120 7.317456 9.421771 4.994923 7.973384 0.000000 7.542539 7.126703 5.034652 4.721931 2.092758 3.908294 5.354012 6.173538 3.446377 3.309389 5.822030 6.161561 4.519985 4.675231 5.889024 7.588881 2.177032 6.988202 1.095038 8.500437 8.251207 8.415155 7.581511 8.086621 2.481428 7.000927 0.000000 4.481511 7.181951 8.824715 6.121750 7.580215 5.969379 4.730464 3.458205 7.242414 6.267018 3.911946 5.137994 5.397858 7.481108 6.565357 2.164658 8.436525 3.422516 8.538805 1.095974 2.181621 5.155345 8.177842 2.480044 9.421798 4.350867 9.559703 0.000000 6.221583 8.742988 9.768679 4.854230 7.068419 6.263042 5.461030 3.975714 7.699683 5.965748 3.451221 6.398048 4.650388 8.366670 7.806418 3.449072 8.596848 2.175608 8.284642 2.187530 1.095048 7.019858 9.785067 4.341797 9.677327 2.536737 9.157741 2.522652 0.000000 5.649170 3.782017 0.988836 7.320099 4.903440 3.994722 4.792260 6.252724 2.561182 4.926861 6.885991 4.451410 6.378883 1.988966 3.234424 7.295655 2.502894 8.305226 3.868311 8.636132 9.096005 6.131950 3.862349 7.181632 1.918533 8.869778 4.382638 9.447806 10.182779 0.000000 2.135474 2.192214 4.730512 8.162281 7.458630 5.060158 4.087494 4.870442 5.081735 6.401476 6.224712 2.780686 6.934902 4.103434 2.818937 4.751592 6.414233 7.199719 7.446461 5.975172 7.106985 1.100670 3.417729 3.955751 6.818284 8.203246 8.465277 6.221040 8.062692 5.646823 0.000000 2.061726 3.694283 6.255214 8.181764 8.069428 5.653917 4.360676 4.590442 6.089174 6.838694 5.956267 3.335912 6.998056 5.381543 4.023996 3.953434 7.497884 6.624499 8.336165 4.912385 6.196496 1.100201 4.781123 3.005297 8.083293 7.689175 9.411009 4.891428 7.020961 7.152826 1.811635 0.000000 2.129527 3.523541 5.524355 7.138072 6.932153 4.674016 3.571337 3.955558 5.107339 5.775857 5.170519 2.762518 6.001589 4.579514 3.454246 3.774977 6.432891 5.983489 7.196751 4.835131 5.853747 1.105623 4.934329 3.212095 7.049644 6.954555 8.241854 5.131753 6.756728 6.298821 1.817830 1.807990 0.000000 3.814165 2.131016 3.440349 8.596949 7.155063 5.070564 4.688920 5.835034 4.528654 6.428227 7.047195 3.585893 7.376006 3.365775 2.733240 6.091472 5.551499 8.224977 6.758012 7.416542 8.401429 4.427184 1.105631 5.437829 5.639488 9.129420 7.616952 7.816905 9.425143 4.307700 3.906596 4.940009 5.302488 0.000000 4.307209 2.058555 3.836836 9.745791 8.268522 6.108076 5.650477 6.827080 5.461689 7.537431 8.124111 4.325331 8.502230 4.077821 3.331352 6.979980 6.479511 9.301256 7.792445 8.317221 9.401067 4.299371 1.100087 6.200492 6.438284 10.248326 8.635810 8.627970 10.421067 4.763263 3.423247 4.762161 5.149060 1.807349 0.000000 4.690748 2.136796 2.275271 8.932068 7.068963 5.234050 5.208048 6.581539 4.266464 6.576079 7.690488 4.142650 7.757774 2.905927 2.806118 7.092258 5.026521 8.999676 6.387950 8.486724 9.364279 4.996364 1.101435 6.541688 4.816305 9.829485 7.122989 9.003824 10.436056 3.100147 4.230344 5.733860 5.645957 1.814431 1.811255 0.000000 0.3685164 0.2423284 0.1502882 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= 251 251 251 251 251 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 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 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 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 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 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 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 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 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= 13530 NPrTT= 70647 LenC2= 11929 LenP2D= 38565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.79D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.68395081940 -1047.68820907741 -0.004258258007 -1047.34301812759 0.345190949824 -1047.86758318952 -0.524565061931 -1047.85278544181 0.014797747706 -1047.95746629699 -0.104680855175 -1047.97332344478 -0.015857147792 -1047.97670225558 -0.003378810797 -1047.97741629514 -0.000714039562 -1047.97760775337 -0.000191458229 -1047.97764428778 -0.000036534417 -1047.97764978270 -0.000005494915 -1047.97765000160 -0.000000218899 -1047.97778540323 -0.000135401632 -1047.97778581998 -0.000000416748 -1047.97778556023 0.000000259750 -1047.97778587734 -0.000000317114 -1047.97778588235 -0.000000005004 -1047.97778588300 -0.000000000648 -1047.97778588308 -0.000000000082 -1047.97778588307 0.000000000007 -1047.97778588309 -0.000000000020 -1047.97778588 22 1.044829902793e+03 -6.220774002193e+03 2.240851496577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07665666e+00 1.45268610e+00 -2.43168753e-01 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 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 -0.022888007 0.010260198 0.018673815 0.011733198 0.011107065 -0.028179686 0.024530913 0.010827638 0.005986382 -0.054050401 -0.040877785 0.000884902 -0.008263152 0.003751157 -0.000246126 0.007737418 0.008039048 0.000902399 -0.017998376 0.019551478 0.003130759 0.015961935 0.004616097 -0.000861185 0.003506310 -0.003564044 -0.000414455 -0.015765748 -0.012187720 0.000483674 0.004902774 -0.013173402 -0.000243426 -0.012101789 -0.007576781 -0.001437145 0.017901669 0.031409861 -0.000240740 0.003688886 0.013042274 -0.005775272 0.015444708 -0.028160411 0.008254168 -0.003890318 0.019113681 0.000253848 0.001199519 -0.011151532 -0.000468350 -0.006759661 -0.001137300 0.000039333 0.004525795 -0.017824143 -0.000585571 0.005471390 0.005883267 -0.000344058 -0.016674978 -0.000396474 0.000406030 0.009225890 0.022998898 -0.018086342 0.008535351 0.005273670 0.018671388 0.012675871 -0.002545211 0.000815599 0.007128580 -0.002232823 0.001056221 0.000831103 -0.008434433 -0.000131372 0.001823111 -0.007518010 0.000039015 0.000153619 0.006177609 0.000110361 -0.006644176 0.001636890 0.000224623 0.004848870 -0.016596873 -0.006081286 0.006840065 -0.000589914 -0.001190442 -0.007395671 0.004867178 -0.001053532 0.003410402 -0.004416359 -0.002159950 -0.005924736 0.003562291 0.006154657 0.003675239 0.002418815 -0.003704140 0.002604394 -0.006153900 0.005115902 0.054050401 0.012090689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.00727952852 -1048.00728977066 -0.000010242136 -1048.00728966284 0.000000107824 -1048.00728982247 -0.000000159631 -1048.00728984641 -0.000000023937 -1048.00728984839 -0.000000001980 -1048.00728984874 -0.000000000359 -1048.00728984876 -0.000000000019 -1048.00728984879 -0.000000000025 -1048.00728985 9 1.043089463030e+03 -6.146969192174e+03 2.205179780469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 2818572288 MDV= 2277263619 LenX= 2277263619 LenY= 2277197642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826045 -18.802781 -18.800015 -18.740005 -14.009571 -9.997040 -9.991998 -9.987085 -9.977896 -9.955934 -9.954638 -9.953710 -9.950995 -9.949161 -9.946206 -9.942107 -9.941841 -9.934257 -9.917087 -9.913342 -9.910299 -9.906747 -9.904071 -1.008135 -0.985746 -0.964563 -0.936045 -0.878676 -0.809245 -0.785281 -0.746217 -0.728935 -0.705319 -0.688758 -0.675250 -0.656139 -0.647265 -0.611520 -0.597168 -0.585773 -0.566408 -0.544934 -0.526333 -0.505859 -0.493285 -0.488032 -0.464965 -0.458054 -0.442753 -0.433660 -0.431016 -0.427803 -0.413452 -0.411371 -0.406449 -0.398610 -0.392791 -0.385874 -0.380181 -0.375547 -0.371779 -0.360191 -0.352910 -0.347941 -0.340773 -0.333680 -0.319607 -0.317346 -0.312300 -0.302890 -0.293223 -0.272716 -0.259941 -0.250230 -0.241624 -0.228267 -0.219901 -0.209769 -0.196664 -0.193208 -0.125035 -0.071233 -0.065051 -0.055161 -0.017749 -0.007593 0.011011 0.018945 0.042656 0.047525 0.081085 0.093464 0.099378 0.108372 0.111373 0.120021 0.124316 0.134747 0.139500 0.146300 0.151934 0.156029 0.156900 0.162462 0.168213 0.174837 0.185793 0.186482 0.196464 0.199544 0.202789 0.206795 0.216002 0.219301 0.223342 0.226042 0.234456 0.237234 0.245941 0.256120 0.262430 0.265331 0.269480 0.272326 0.277726 0.285223 0.291885 0.296920 0.299082 0.303953 0.306036 0.310611 0.319314 0.326201 0.330182 0.335656 0.345553 0.351418 0.354271 0.360855 0.362405 0.367493 0.373499 0.383997 0.384676 0.386374 0.394366 0.409685 0.412854 0.420791 0.424176 0.428206 0.439372 0.442301 0.448191 0.458238 0.464610 0.483548 0.491783 0.507463 0.513169 0.518916 0.523126 0.534200 0.550326 0.557085 0.563123 0.579483 0.591755 0.595083 0.606507 0.615329 0.623905 0.635151 0.642445 0.656958 0.675674 0.684981 0.700641 0.705688 0.732931 0.735435 0.759613 0.768618 0.791268 0.806708 0.817764 0.828775 0.841466 0.859726 0.867311 0.873537 0.898368 0.905552 0.908986 0.930266 0.931051 0.954441 0.969390 0.984972 0.992865 0.998615 1.012962 1.021194 1.037858 1.049865 1.057631 1.078881 1.088068 1.100048 1.111575 1.122907 1.140217 1.159205 1.167351 1.173025 1.175818 1.187062 1.188720 1.212049 1.215253 1.225602 1.237200 1.265606 1.284626 1.361794 1.391125 1.485859 1.491688 1.685591 1.722022 1.739478 1.776335 22.221996 22.441094 22.475307 22.509155 22.513950 22.519927 22.571340 22.589894 22.591769 22.625213 22.664547 22.682276 22.695212 22.708322 22.739594 22.744761 22.786920 22.804457 31.538771 41.489127 41.543563 41.549528 41.570051 29.116592 29.117140 29.117010 29.116777 22.045319 15.954100 15.955170 15.954428 15.953935 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H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13229 0.85945 0.93763 0.91053 1.31636 0.99432 1.12700 0.44557 0.21214 0.36541 1.13230 0.85944 0.93790 0.91327 1.07771 1.21068 1.14669 0.25055 0.39482 0.37566 1.13229 0.85945 0.94691 0.89981 1.07790 1.06944 1.31180 0.32719 0.25771 0.52248 1.13255 0.85911 0.97979 0.86333 1.17425 1.23026 0.95353 0.29454 0.32249 0.34263 1.15980 0.83021 0.89568 0.75114 1.08176 1.02270 0.80417 0.07539 0.03505 0.25906 1.17429 0.81367 0.74335 0.52188 0.90823 0.91894 0.78998 -0.11414 -0.16514 0.21704 1.17427 0.81374 0.74127 0.51351 0.90641 0.90187 0.81233 -0.13761 -0.22046 0.22857 1.17435 0.81374 0.74935 0.48758 0.89376 0.93001 0.77195 -0.16438 -0.10370 0.20892 1.17428 0.81383 0.74756 0.43816 0.91129 0.91990 0.80034 -0.47915 -0.12206 0.22718 1.17437 0.81368 0.75792 0.48829 0.92786 0.87540 0.76941 0.15163 0.16273 0.23274 1.17433 0.81373 0.74848 0.50245 0.92506 0.90257 0.78709 -0.17994 -0.14582 0.23798 1.17443 0.81374 0.76275 0.40772 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0.51603 0.25515 0.51570 0.24679 0.48099 0.14873 0.50688 0.21554 0.51393 0.25395 0.51219 0.26207 0.51211 0.26443 0.51385 0.25255 0.50893 0.22548 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 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 -0.300720 -0.299020 -0.404970 -0.152487 0.085027 0.191889 0.266095 0.238431 0.568676 -0.354041 0.234080 -0.030195 -0.243014 -0.170846 0.061988 -0.369610 -0.328545 -0.399571 -0.407677 -0.244719 -0.250329 -0.522392 -0.514139 0.310894 0.190664 0.295650 0.254188 0.228817 0.237509 0.370276 0.277579 0.232120 0.225739 0.223462 0.233599 0.265592 0.00000 2.54931412e+00 1.33278807e+00 1.69480070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4797 3.3876 0.4308 7.3245 -122.0541 -123.3615 -132.3386 -22.2663 2.8228 -3.4797 3.8639 2.5566 -6.4205 -22.2663 2.8228 -3.4797 39.4421 16.5012 1.4779 79.4566 35.9316 32.2681 10.8826 -3.1323 -5.7015 5.4176 -4821.8373 -3269.4391 -276.7797 -248.3210 15.5070 -267.9099 -28.6702 -80.9810 30.4502 -1358.7751 -948.2299 -647.1362 44.5952 -55.0919 41.2781 0 -1048.0072898 7.102E-9 1.205E-5 2.8727469,1.9007583,-4.7735052,-16.5544569,2.0986467,-2.5871063 C01 [X(C18H13N1O4)] 2.5493141 1.3327881 0.1694801 @ 0.000016172 0.000022855 -0.000015945 -0.000025238 -0.000001000 0.000027391 0.000017800 0.000006852 -0.000001187 -0.000015028 -0.000012999 0.000008774 -0.000002728 -0.000004463 -0.000010287 -0.000014251 -0.000014192 0.000007140 -0.000009777 -0.000002209 -0.000025646 -0.000000049 0.000000687 0.000011401 0.000006699 0.000011469 -0.000001562 0.000007902 0.000014912 0.000005507 -0.000009681 0.000004880 -0.000013838 -0.000009475 0.000003581 0.000007290 0.000006639 -0.000005270 -0.000004061 -0.000003532 -0.000004613 0.000010634 0.000043005 0.000015217 -0.000009649 0.000027494 -0.000013930 0.000000546 0.000015983 0.000002388 0.000001286 0.000004895 -0.000018392 -0.000011811 -0.000000518 -0.000010982 -0.000001384 -0.000004665 0.000013560 -0.000002432 -0.000008367 -0.000001953 -0.000000152 0.000030427 -0.000006809 0.000043196 -0.000013293 -0.000006927 -0.000010743 -0.000004121 0.000006050 0.000000921 0.000001366 -0.000004462 0.000003087 -0.000000942 -0.000002242 -0.000000927 0.000004654 -0.000003687 -0.000001026 -0.000004504 -0.000002195 -0.000000114 -0.000005794 -0.000002935 -0.000010103 0.000000831 0.000007079 0.000011241 -0.000008605 -0.000009506 -0.000000177 -0.000024399 0.000006509 -0.000008005 -0.000015633 -0.000002740 -0.000016347 -0.000008117 0.000016240 0.000004975 0.000001948 0.000003215 -0.000001607 0.000002901 -0.000003987 0.000003611 294.1968999999998 AuxInfo=1/0/N:22,23,20,21,16,18,17,19,8,11,9,6,7,10,13,14,12,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s6;s8;s1s7;s4s10s11;s3s9;s2s12s14;s8;s9;s11;s5s17;s16;s18s20;s1;s2;s16;s17;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000158503 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,18,17,19,8,11,9,6,7,10,13,14,12,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s6;s8;s1s7;s4s10s11;s3s9;s2s12s14;s8;s9;s11;s5s17;s16;s18s20;s1;s2;s16;s17;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24358.inp" -scrdir="/scratch/" chk=000158503-Freq.chk nprocshared=8 mem=21GB #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 000158503 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 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000168 0.000043 0.026086 0.004398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.6926728557 256 604 256 80 80 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,20,21,16,18,17,19,8,11,9,6,7,10,13,14,12,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s6;s8;s1s7;s4s10s11;s3s9;s2s12s14;s8;s9;s11;s5s17;s16;s18s20;s1;s2;s16;s17;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722390 0.000000 4.821613 2.801469 0.000000 6.523625 7.848020 7.368068 0.000000 6.191616 6.507759 5.191754 2.765907 0.000000 3.737207 4.241427 3.796268 3.714387 2.475867 0.000000 2.447099 3.749338 4.310980 4.236099 3.790955 1.446749 0.000000 2.968975 4.996161 5.796015 3.718643 4.290978 2.525679 1.485941 0.000000 4.240631 3.757935 2.493802 4.877834 2.853476 1.448086 2.526273 3.868321 0.000000 4.971803 5.684304 4.951273 2.423501 1.357980 1.445018 2.530323 2.935359 2.457942 0.000000 4.396221 6.254230 6.607715 2.414722 3.760608 2.896616 2.524584 1.435718 4.343960 2.545675 0.000000 1.397990 2.424177 3.728591 5.651425 4.917676 2.442758 1.423206 2.573873 2.843899 3.789661 3.852858 0.000000 5.279346 6.605756 6.314006 1.269294 2.427244 2.555557 2.968652 2.564143 3.850561 1.504717 1.489214 4.386441 0.000000 3.717366 2.458468 1.402300 6.165525 4.289428 2.490325 2.910131 4.394714 1.436200 3.779941 5.227926 2.468180 5.042496 0.000000 2.429991 1.400247 2.392862 6.481738 5.126196 2.843418 2.510217 3.896624 2.453996 4.285404 5.032792 1.444958 5.252006 1.400185 0.000000 2.788308 5.329062 6.704746 4.856276 5.712260 3.854622 2.567882 1.428918 5.085745 4.359606 2.441598 3.083566 3.834715 5.341190 4.521637 0.000000 5.666979 4.960960 2.954774 5.025508 2.432164 2.471833 3.810175 4.995376 1.426632 2.772842 5.153731 4.269767 4.275819 2.503882 3.771075 6.313875 0.000000 5.328748 7.476410 8.013201 2.805311 4.896794 4.315112 3.833887 2.483860 5.761953 3.827259 1.419448 5.052423 2.475156 6.625746 6.332597 2.812925 6.525462 0.000000 6.458207 6.187018 4.353057 4.132505 1.367732 2.814133 4.260407 5.123076 2.444105 2.339204 4.883890 5.083763 3.692007 3.771545 4.897650 6.531571 1.399627 6.128770 0.000000 4.106025 6.717659 8.083133 5.049849 6.501695 4.997111 3.854910 2.475160 6.327788 5.199374 2.816160 4.489018 4.302351 6.705573 5.928003 1.407978 7.461561 2.425927 7.492785 0.000000 5.228100 7.688815 8.674078 4.208538 6.172429 5.197820 4.366040 2.880681 6.626867 4.999346 2.457267 5.323209 3.783438 7.272136 6.722194 2.456123 7.566612 1.403260 7.333831 1.416081 0.000000 1.485903 2.874246 5.262569 7.514513 7.165091 4.755883 3.576809 4.075204 5.091058 5.992923 5.435313 2.467183 6.308180 4.373563 3.062425 3.781912 6.480359 6.289818 7.353828 4.937221 6.095263 0.000000 3.858614 1.483022 2.926181 8.787588 7.224349 5.127662 4.802327 6.060363 4.432637 6.536688 7.286782 3.581629 7.560769 3.079055 2.462317 6.380169 5.437349 8.519407 6.736784 7.752795 8.737301 4.151653 0.000000 2.026051 4.704531 6.475044 5.828756 6.351657 4.212982 2.788960 2.174142 5.235278 5.003478 3.430411 2.764592 4.726017 5.193356 4.147914 1.088402 6.574177 3.901079 7.002236 2.164166 3.437350 2.982371 5.719710 0.000000 6.334294 5.163310 2.679463 6.077984 3.399694 3.486627 4.732054 6.005539 2.215755 3.868149 6.239726 4.963344 5.369474 2.787870 4.178596 7.277451 1.097699 7.618514 2.147130 8.475107 8.638269 7.045027 5.432461 7.444950 0.000000 6.367004 8.394868 8.680252 2.407698 4.940198 4.897498 4.676984 3.453425 6.310825 4.105595 2.152832 5.980618 2.612132 7.324280 7.185347 3.906778 6.877211 1.094681 6.264940 3.434381 2.187120 7.317456 9.421771 4.994923 7.973384 0.000000 7.542539 7.126704 5.034653 4.721930 2.092758 3.908294 5.354012 6.173538 3.446378 3.309389 5.822030 6.161561 4.519984 4.675231 5.889024 7.588881 2.177033 6.988202 1.095038 8.500438 8.251207 8.415156 7.581511 8.086621 2.481429 7.000927 0.000000 4.481511 7.181951 8.824715 6.121750 7.580215 5.969380 4.730464 3.458205 7.242414 6.267018 3.911946 5.137994 5.397858 7.481108 6.565358 2.164658 8.436525 3.422515 8.538805 1.095974 2.181621 5.155346 8.177842 2.480044 9.421799 4.350866 9.559703 0.000000 6.221583 8.742988 9.768679 4.854230 7.068419 6.263043 5.461030 3.975714 7.699683 5.965749 3.451221 6.398049 4.650388 8.366670 7.806418 3.449072 8.596849 2.175607 8.284642 2.187530 1.095048 7.019858 9.785067 4.341797 9.677328 2.536737 9.157741 2.522651 0.000000 5.649170 3.782017 0.988837 7.320098 4.903439 3.994721 4.792260 6.252723 2.561181 4.926860 6.885991 4.451410 6.378882 1.988966 3.234424 7.295654 2.502893 8.305226 3.868311 8.636132 9.096005 6.131949 3.862349 7.181632 1.918533 8.869778 4.382638 9.447806 10.182779 0.000000 2.135475 2.192214 4.730512 8.162280 7.458630 5.060158 4.087494 4.870442 5.081735 6.401475 6.224712 2.780686 6.934901 4.103434 2.818937 4.751591 6.414232 7.199719 7.446461 5.975172 7.106985 1.100670 3.417729 3.955751 6.818284 8.203246 8.465277 6.221040 8.062692 5.646822 0.000000 2.061727 3.694283 6.255214 8.181763 8.069428 5.653918 4.360676 4.590442 6.089174 6.838694 5.956267 3.335912 6.998055 5.381543 4.023996 3.953433 7.497884 6.624498 8.336165 4.912385 6.196496 1.100202 4.781123 3.005297 8.083294 7.689176 9.411010 4.891428 7.020961 7.152826 1.811635 0.000000 2.129528 3.523540 5.524354 7.138071 6.932153 4.674016 3.571336 3.955558 5.107338 5.775857 5.170519 2.762518 6.001589 4.579514 3.454246 3.774978 6.432891 5.983490 7.196751 4.835132 5.853748 1.105623 4.934328 3.212096 7.049645 6.954556 8.241855 5.131754 6.756729 6.298820 1.817829 1.807991 0.000000 3.814165 2.131016 3.440348 8.596949 7.155063 5.070564 4.688920 5.835033 4.528653 6.428227 7.047195 3.585893 7.376006 3.365775 2.733239 6.091472 5.551498 8.224977 6.758012 7.416542 8.401430 4.427185 1.105631 5.437829 5.639488 9.129420 7.616953 7.816906 9.425143 4.307700 3.906596 4.940009 5.302488 0.000000 4.307209 2.058554 3.836836 9.745790 8.268522 6.108076 5.650477 6.827079 5.461688 7.537431 8.124111 4.325331 8.502230 4.077822 3.331351 6.979979 6.479510 9.301256 7.792445 8.317220 9.401066 4.299371 1.100087 6.200492 6.438284 10.248326 8.635810 8.627970 10.421067 4.763263 3.423248 4.762161 5.149059 1.807348 0.000000 4.690748 2.136796 2.275271 8.932067 7.068963 5.234050 5.208048 6.581539 4.266463 6.576078 7.690488 4.142650 7.757773 2.905927 2.806117 7.092258 5.026520 8.999676 6.387949 8.486724 9.364278 4.996364 1.101436 6.541688 4.816305 9.829485 7.122989 9.003824 10.436056 3.100146 4.230344 5.733860 5.645956 1.814430 1.811256 0.000000 C18H13NO4 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,20,21,16,18,17,19,8,11,9,6,7,10,13,14,12,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s6;s8;s1s7;s4s10s11;s3s9;s2s12s14;s8;s9;s11;s5s17;s16;s18s20;s1;s2;s16;s17;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3685165 0.2423284 0.1502882 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= 13530 NPrTT= 70647 LenC2= 11929 LenP2D= 38565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.79D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.72672077657 -1047.70925707947 0.017463697099 -1047.40420357884 0.305053500632 -1047.85710348127 -0.452899902432 -1047.91627043177 -0.059166950500 -1047.99938625165 -0.083115819878 -1048.00434317184 -0.004956920191 -1048.00654627324 -0.002203101400 -1048.00698406157 -0.000437788336 -1048.00710632374 -0.000122262170 -1048.00711912468 -0.000012800937 -1048.00712070097 -0.000001576291 -1048.00712092356 -0.000000222589 -1048.00727366974 -0.000152746180 -1048.00727414173 -0.000000471991 -1048.00727373909 0.000000402647 -1048.00727421266 -0.000000473578 -1048.00727421816 -0.000000005500 -1048.00727421887 -0.000000000711 -1048.00727421898 -0.000000000105 -1048.00727421901 -0.000000000034 -1048.00727421897 0.000000000047 -1048.00727422 22 1.043089588990e+03 -6.146969761952e+03 2.205180225888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796258. IVT= 219234 IEndB= 219234 NGot= 2818572288 MDV= 2277263199 LenX= 2277263199 LenY= 2277197222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587818. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.50D+03 2.85D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 4.82D+02 3.18D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.23D+00 9.64D-02. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.34D-03 2.33D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.33D-07 3.67D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.07D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.11D-14 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.207 10.269 295.965 1.447 4.719 95.210 770.861 -32.057 686.375 3.998 20.079 151.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2965.300S Sat Sep 2 02:42:15 2017 -18.82605 -18.80278 -18.80000 -18.74000 -14.00957 -9.99704 -9.99200 -9.98708 -9.97789 -9.95593 -9.95464 -9.95371 -9.95099 -9.94916 -9.94620 -9.94210 -9.94184 -9.93425 -9.91708 -9.91333 -9.91029 -9.90674 -9.90406 -1.00814 -0.98574 -0.96456 -0.93604 -0.87868 -0.80925 -0.78528 -0.74621 -0.72893 -0.70532 -0.68875 -0.67525 -0.65614 -0.64726 -0.61152 -0.59717 -0.58577 -0.56640 -0.54493 -0.52633 -0.50586 -0.49328 -0.48803 -0.46496 -0.45805 -0.44275 -0.43366 -0.43101 -0.42780 -0.41345 -0.41137 -0.40645 -0.39861 -0.39279 -0.38587 -0.38018 -0.37554 -0.37178 -0.36019 -0.35291 -0.34794 -0.34077 -0.33368 -0.31960 -0.31734 -0.31230 -0.30289 -0.29322 -0.27271 -0.25994 -0.25022 -0.24162 -0.22826 -0.21989 -0.20977 -0.19666 -0.19321 -0.12503 -0.07123 -0.06505 -0.05516 -0.01775 -0.00759 0.01101 0.01895 0.04266 0.04752 0.08109 0.09347 0.09939 0.10838 0.11138 0.12002 0.12432 0.13476 0.13951 0.14631 0.15194 0.15604 0.15691 0.16247 0.16822 0.17485 0.18581 0.18649 0.19649 0.19955 0.20282 0.20681 0.21601 0.21933 0.22338 0.22607 0.23446 0.23728 0.24599 0.25613 0.26246 0.26534 0.26951 0.27235 0.27775 0.28524 0.29189 0.29695 0.29909 0.30397 0.30606 0.31064 0.31932 0.32621 0.33019 0.33566 0.34557 0.35143 0.35431 0.36087 0.36239 0.36748 0.37351 0.38402 0.38468 0.38636 0.39437 0.40969 0.41287 0.42080 0.42420 0.42823 0.43939 0.44231 0.44820 0.45823 0.46463 0.48354 0.49178 0.50746 0.51316 0.51892 0.52312 0.53419 0.55031 0.55707 0.56308 0.57948 0.59175 0.59509 0.60649 0.61532 0.62390 0.63514 0.64244 0.65693 0.67567 0.68497 0.70063 0.70568 0.73291 0.73542 0.75960 0.76861 0.79125 0.80672 0.81776 0.82878 0.84147 0.85973 0.86731 0.87356 0.89836 0.90555 0.90900 0.93027 0.93105 0.95444 0.96940 0.98498 0.99287 0.99867 1.01295 1.02120 1.03786 1.04988 1.05765 1.07892 1.08808 1.10011 1.11159 1.12291 1.14025 1.15921 1.16736 1.17304 1.17587 1.18708 1.18875 1.21207 1.21527 1.22564 1.23722 1.26562 1.28464 1.36179 1.39114 1.48589 1.49170 1.68560 1.72202 1.73949 1.77633 22.22200 22.44110 22.47531 22.50915 22.51395 22.51993 22.57134 22.58990 22.59177 22.62522 22.66455 22.68228 22.69522 22.70833 22.73960 22.74477 22.78693 22.80446 31.53877 41.48912 41.54356 41.54954 41.57005 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 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 -0.300761 -0.299080 -0.404965 -0.152517 0.084947 0.192061 0.266236 0.238294 0.568467 -0.353965 0.234126 -0.030207 -0.242908 -0.170841 0.061999 -0.369405 -0.328626 -0.399540 -0.407644 -0.244763 -0.250346 -0.522345 -0.514115 0.310756 0.190656 0.295640 0.254185 0.228822 0.237511 0.370278 0.277565 0.232105 0.225740 0.223450 0.233596 0.265596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.300761 -0.299080 -0.034687 -0.152517 0.084947 0.192061 0.266236 0.238294 0.568467 -0.353965 0.234126 -0.030207 -0.242908 -0.170841 0.061999 -0.058649 -0.137970 -0.103900 -0.153459 -0.015941 -0.012836 0.213065 0.208527 0.00000 2.62198570e+00 -1.19105187e+00 -1.04929454e-01 3.31207163e+02 1.02685278e+01 2.95965035e+02 1.44703579e+00 4.71876527e+00 9.52104370e+01 -8.9301 -3.0162 -0.0004 0.0002 0.0007 2.6857 31.1306 37.4304 62.8751 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 31.0995 37.3902 62.8628 70.3320 93.9290 108.7780 127.6244 144.3383 149.8006 167.7741 202.1334 209.5894 239.1340 264.3887 271.1050 303.7985 312.2395 331.8729 335.8995 347.7009 360.1350 381.9974 397.6949 434.0865 452.7886 460.3882 511.9905 517.7800 532.0877 565.4826 600.3153 630.5044 664.5925 667.6914 678.3452 702.1905 751.8634 765.8799 779.4614 804.4270 814.1197 839.2102 864.7974 889.5321 892.7033 936.1048 942.7262 951.3054 955.1955 996.8179 999.5401 1013.2031 1047.1867 1059.6746 1088.5147 1104.0531 1110.6411 1113.5418 1151.0335 1152.1808 1161.0537 1177.0799 1192.6898 1203.1293 1226.5736 1263.1432 1285.0360 1299.2162 1342.8411 1355.0255 1377.5270 1387.5156 1398.1196 1405.7061 1429.9654 1434.4466 1445.7920 1456.0564 1458.5330 1470.0500 1478.7414 1479.9563 1486.3199 1523.1037 1557.5417 1560.0397 1573.8301 1605.7465 1613.5832 2988.3804 2989.2242 3098.1549 3099.1864 3100.4261 3130.9092 3134.3418 3136.1160 3147.1608 3148.3772 3164.7893 3214.2738 3581.2417 6.7685 3.8514 2.3787 3.3686 3.8102 2.1574 1.7363 2.7143 1.7224 2.3245 3.8562 4.0775 2.6363 1.9994 4.3106 6.2217 7.4550 6.1450 7.1469 9.5824 7.6094 5.4508 5.8055 4.3135 7.0335 6.9803 6.5683 3.7805 5.8703 8.3608 5.8404 7.0553 7.3183 5.3556 6.3111 4.7731 5.5728 5.1417 1.5905 4.5883 1.6344 4.9147 7.6769 3.1308 3.1542 7.9144 2.4724 6.5263 1.6739 3.5970 1.6728 1.3614 2.2761 4.9835 2.4426 1.2387 1.2715 2.0980 1.6834 1.4693 2.2661 1.2010 2.4695 1.7568 1.8698 1.7558 4.7018 2.7724 3.3490 5.6402 7.3118 4.1743 3.8678 2.8815 1.4187 1.2807 2.7437 1.1012 1.0976 3.3637 1.6175 1.4189 1.0576 8.7684 8.7034 6.8229 7.1595 7.3918 6.8730 1.0316 1.0317 1.1015 1.0882 1.1010 1.0867 1.1049 1.1053 1.0958 1.0913 1.0991 1.0926 1.0655 0.0039 0.0032 0.0055 0.0098 0.0198 0.0150 0.0167 0.0333 0.0228 0.0386 0.0928 0.1055 0.0888 0.0823 0.1867 0.3383 0.4282 0.3988 0.4751 0.6826 0.5815 0.4686 0.5410 0.4789 0.8496 0.8717 1.0144 0.5972 0.9792 1.5752 1.2401 1.6525 1.9045 1.4067 1.7110 1.3866 1.8561 1.7769 0.5693 1.7493 0.6382 2.0394 3.3827 1.4596 1.4810 4.0862 1.2946 3.4798 0.8999 2.1058 0.9847 0.8234 1.4706 3.2971 1.7052 0.8896 0.9241 1.5327 1.3140 1.1492 1.7998 0.9804 2.0697 1.4983 1.6575 1.6505 4.5745 2.7572 3.5581 6.1016 8.1748 4.7349 4.4546 3.3548 1.7092 1.5526 3.3791 1.3755 1.3757 4.2829 2.0839 1.8311 1.3766 11.9848 12.4400 9.7835 10.4483 11.2293 10.5434 5.4281 5.4316 6.2295 6.1584 6.2355 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