Gaussian 09 GINC-KIMIK2034 CBGUSER 000291174 EM64L-G09RevD.01 11-Apr-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,9,10,17,16,14,15,12,13,4,7,8,6,5,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s5;s4;s7;s1s2s6;s8;s8;s12;s13;s14s15;s1;s17;s3;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12379.inp" -scrdir="/scratch/" chk=000291174.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291174 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 11 17 11 5 7 19 5 6 9 8 7 11 10 12 13 20 21 22 23 24 25 14 26 15 27 16 28 16 29 30 18 31 32 33 34 35 1.3838 1.4613 1.2187 1.4224 1.3852 1.0036 1.3971 1.4398 1.4745 1.4592 1.4136 1.448 1.4738 1.4057 1.4058 1.1013 1.0978 1.1057 1.099 1.1146 1.099 1.3965 1.0893 1.3969 1.0877 1.3988 1.0891 1.3986 1.089 1.088 1.5156 1.1045 1.1049 1.0952 1.1009 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 5 5 12 4 4 4 20 20 21 7 7 7 23 23 24 1 1 2 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 31 17 17 17 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 19 19 6 9 9 4 8 8 7 11 11 6 10 10 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 2 6 6 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 18 31 32 31 32 32 33 34 35 34 35 35 117.3198 109.3434 123.994 126.6456 107.4256 126.7583 125.8157 107.6873 121.4055 130.9067 107.8116 128.7809 123.4074 107.7304 122.6875 129.5821 119.7993 120.5609 119.6397 110.9857 112.7229 110.9832 108.1624 105.7513 107.9297 112.6604 110.0892 112.6637 106.3955 108.2703 106.3833 120.0307 112.061 127.9047 119.9982 119.7151 120.286 119.9712 120.0915 119.9257 120.2572 119.815 119.9277 120.2711 119.8131 119.915 119.862 120.0648 120.0731 109.8003 100.8815 108.7782 113.2534 112.4841 110.9562 111.5917 110.803 111.4885 107.6214 108.0675 107.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 7 7 19 19 5 5 19 19 6 6 9 9 5 5 9 9 5 5 5 6 6 6 3 3 4 4 4 4 11 11 4 4 7 7 3 3 3 6 6 6 5 5 13 13 5 5 12 12 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 11 11 17 17 17 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 6 18 31 32 4 8 4 8 6 10 6 10 3 8 3 8 7 11 7 11 20 21 22 20 21 22 12 13 12 13 3 10 3 10 1 2 1 2 23 24 25 23 24 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 35 1.7066 -178.9332 79.2963 -160.9351 -44.1889 -0.3077 179.9072 -178.8945 1.3204 0.4224 -179.6055 178.962 -1.0658 0.0697 179.827 -179.7229 0.0344 0.1855 -179.6693 179.9805 0.1257 -101.3239 20.1819 141.385 78.9202 -159.574 -38.3709 -131.4605 48.6609 48.8105 -131.0682 -0.374 179.6564 179.4905 -0.4791 1.5224 -179.1797 -178.3121 0.9858 61.4051 179.9852 -61.4479 -118.6294 -0.0493 118.5176 -179.8965 0.3982 -0.0167 -179.722 -179.9129 1.3289 0.2083 -178.5499 -0.2066 179.9311 179.497 -0.3653 -0.1778 -179.8549 178.5825 -1.0946 0.2381 -179.8977 -179.8998 -0.0356 -0.0452 -179.9094 179.6316 -0.2326 171.2617 -68.8285 50.3137 59.3556 179.2654 -61.5924 -67.4535 52.4563 171.5985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8989 LenP2D= 29143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.20D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00650 0.00899 0.01061 0.01112 0.01143 0.01490 0.01534 0.01625 0.01644 0.01678 0.01800 0.01869 0.01908 0.02022 0.02074 0.02092 0.02106 0.02110 0.02115 0.02121 0.02123 0.03080 0.05083 0.05629 0.05752 0.05817 0.06107 0.07329 0.07340 0.07479 0.07608 0.11638 0.13795 0.15130 0.15915 0.15950 0.15991 0.15995 0.15998 0.15999 0.16000 0.16000 0.16002 0.16008 0.16018 0.16035 0.16056 0.16279 0.21935 0.22005 0.22055 0.23136 0.23587 0.24238 0.24904 0.24974 0.24993 0.25103 0.25272 0.26578 0.28694 0.30791 0.32080 0.32994 0.33151 0.33194 0.33546 0.33595 0.33798 0.33818 0.33953 0.34063 0.34209 0.34781 0.34923 0.34939 0.34967 0.35057 0.35107 0.35255 0.35967 0.36847 0.37754 0.38558 0.39851 0.41501 0.41683 0.42687 0.43567 0.45027 0.45589 0.45915 0.46969 0.47076 0.47701 0.48369 0.50660 0.89743 RFO step: Lambda=-4.27955150D-07. 1 2 3 0.00214909 0.00000350 0.00000000 0.00000251 0.00000099 0.00000099 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 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 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 2.66204 2.81994 2.38895 2.66995 2.61026 1.92676 2.65884 2.75604 2.85049 2.78039 2.68474 2.77299 2.83776 2.69185 2.69565 2.09123 2.08472 2.08202 2.09287 2.07835 2.09244 2.66559 2.06826 2.66581 2.07361 2.67342 2.07094 2.67309 2.07101 2.07002 2.89494 2.08334 2.08637 2.09042 2.08397 2.08607 2.02342 1.94471 2.16188 2.17238 1.86370 2.19403 2.22346 1.86962 2.09930 2.31404 1.88861 2.25526 2.13929 1.85799 2.12410 2.30092 2.11939 2.10439 2.05916 1.95025 1.93737 1.93103 1.89141 1.85164 1.89934 1.94771 1.90467 1.94663 1.89428 1.87880 1.89017 2.11733 1.96236 2.20349 2.10972 2.08303 2.08986 2.11266 2.08894 2.08079 2.10337 2.08606 2.09363 2.09957 2.08894 2.09456 2.08179 2.10103 2.10036 1.93423 1.80904 1.89797 1.95373 1.93935 1.92484 1.91758 1.93038 1.93526 1.88890 1.88954 1.90106 0.01914 -3.12061 1.50705 -2.67742 -0.62956 -0.01692 -3.13854 -3.06364 0.09792 0.01492 -3.10914 3.06096 -0.06310 0.01159 3.12976 -3.06628 0.05189 -0.00287 3.13137 3.07359 -0.07535 -1.86103 0.25256 2.36313 1.35738 -2.81222 -0.70165 -2.51693 0.60003 0.65058 -2.51565 -0.00718 3.11438 3.14117 -0.02045 -0.03463 3.10891 3.09867 -0.04097 1.03838 3.13179 -1.06377 -2.08064 0.01278 2.10040 3.12695 0.02198 0.00938 -3.09560 -3.11504 0.06998 0.00276 -3.09541 -0.01378 -3.13873 3.09106 -0.03390 -0.01061 -3.13622 3.08776 -0.03786 0.00580 -3.13507 3.13068 -0.01019 0.00628 -3.13604 3.13184 -0.01048 3.05642 -1.14256 0.96835 1.04621 3.13042 -1.04186 -1.11443 0.96977 3.08068 0.00012 0.00006 0.00022 -0.00010 0.00003 0.00005 -0.00001 -0.00002 0.00002 0.00008 -0.00002 0.00006 0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00007 0.00003 0.00002 -0.00005 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00004 -0.00006 0.00004 0.00002 0.00000 -0.00006 -0.00001 0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00006 0.00002 0.00001 -0.00007 -0.00005 -0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00003 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00006 0.00004 -0.00008 0.00001 -0.00001 -0.00001 -0.00007 0.00005 -0.00005 0.00002 -0.00003 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 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-0.00018 -0.00024 -0.00014 -0.00010 0.00023 0.00027 0.00002 -0.00008 0.00008 -0.00002 -0.00012 -0.00013 -0.00016 -0.00017 0.00009 -0.00002 0.00019 0.00008 -0.00004 0.00007 -0.00003 0.00008 0.00006 0.00005 0.00006 0.00016 0.00016 0.00017 -0.00001 -0.00001 0.00000 0.00014 0.00013 0.00009 -0.00014 -0.00004 0.00016 -0.00003 0.00000 -0.00002 0.00016 -0.00012 0.00020 -0.00004 0.00005 -0.00002 0.00008 0.00009 0.00010 0.00007 0.00001 0.00009 0.00002 0.00005 0.00003 0.00009 0.00007 0.00004 0.00006 0.00004 0.00005 0.00007 -0.00004 0.00004 0.00003 0.00006 0.00012 0.00002 -0.00003 -0.00005 0.00013 -0.00007 0.00009 -0.00007 0.00008 -0.00008 0.00002 0.00001 -0.00002 0.00000 0.00004 0.00003 -0.00007 -0.00009 0.00006 0.00001 0.00013 -0.00021 0.00003 0.00007 -0.00004 0.00004 0.00004 0.00018 -0.00018 0.00027 -0.00003 -0.00028 0.00053 -0.00042 -0.00011 0.00001 -0.00008 0.00006 0.00002 -0.00014 0.00011 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00004 -0.00002 -0.00002 0.00014 0.00034 0.00020 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-0.00001 0.00012 0.00023 -0.00008 0.00003 0.00019 0.00025 0.00005 0.00011 -0.00008 -0.00007 -0.00019 -0.00018 -0.00007 -0.00008 -0.00013 -0.00014 0.00025 0.00020 0.00022 -0.00002 -0.00008 -0.00006 0.00048 0.00042 0.00044 2.66216 2.82009 2.38900 2.66987 2.61025 1.92685 2.65883 2.75603 2.85047 2.78048 2.68467 2.77314 2.83775 2.69187 2.69564 2.09126 2.08478 2.08208 2.09290 2.07835 2.09250 2.66558 2.06829 2.66581 2.07366 2.67345 2.07096 2.67311 2.07103 2.07004 2.89499 2.08333 2.08639 2.09043 2.08399 2.08614 2.02359 1.94472 2.16186 2.17247 1.86368 2.19409 2.22337 1.86964 2.09929 2.31404 1.88862 2.25517 2.13937 1.85800 2.12411 2.30089 2.11930 2.10447 2.05916 1.95034 1.93724 1.93101 1.89148 1.85161 1.89936 1.94772 1.90481 1.94650 1.89453 1.87876 1.88993 2.11762 1.96211 2.20346 2.10973 2.08298 2.08989 2.11268 2.08886 2.08084 2.10335 2.08605 2.09366 2.09955 2.08893 2.09459 2.08182 2.10102 2.10035 1.93432 1.80931 1.89813 1.95354 1.93928 1.92460 1.91756 1.93035 1.93527 1.88889 1.88958 1.90109 0.01892 -3.12095 1.50768 -2.67680 -0.62901 -0.01445 -3.13694 -3.06215 0.09855 0.01263 -3.11079 3.05965 -0.06378 0.01000 3.12919 -3.06709 0.05210 -0.00262 3.13217 3.07305 -0.07534 -1.86148 0.25217 2.36267 1.35786 -2.81167 -0.70118 -2.51651 0.60011 0.64988 -2.51668 -0.00597 3.11488 -3.14131 -0.02046 -0.03849 3.10493 3.09544 -0.04433 1.03778 3.13161 -1.06424 -2.08044 0.01339 2.10073 3.12663 0.02184 0.00938 -3.09541 -3.11486 0.07029 0.00260 -3.09543 -0.01366 -3.13850 3.09098 -0.03386 -0.01042 -3.13597 3.08781 -0.03775 0.00572 -3.13514 3.13049 -0.01037 0.00621 -3.13612 3.13171 -0.01061 3.05667 -1.14237 0.96856 1.04619 3.13034 -1.04192 -1.11395 0.97019 3.08113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000032 0.009886 0.002149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.751901e-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 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 11 17 11 5 7 19 5 6 9 8 7 11 10 12 13 20 21 22 23 24 25 14 26 15 27 16 28 16 29 30 18 31 32 33 34 35 1.4087 1.4922 1.2642 1.4129 1.3813 1.0196 1.407 1.4584 1.5084 1.4713 1.4207 1.4674 1.5017 1.4245 1.4265 1.1066 1.1032 1.1018 1.1075 1.0998 1.1073 1.4106 1.0945 1.4107 1.0973 1.4147 1.0959 1.4145 1.0959 1.0954 1.5319 1.1025 1.1041 1.1062 1.1028 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 5 5 12 4 4 4 20 20 21 7 7 7 23 23 24 1 1 2 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 18 18 31 17 17 17 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 19 19 6 9 9 4 8 8 7 11 11 6 10 10 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 2 6 6 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 18 31 32 31 32 32 33 34 35 34 35 35 115.9334 111.4234 123.8667 124.468 106.7822 125.7088 127.3951 107.1213 120.281 132.5849 108.2095 129.2169 122.5723 106.4551 121.702 131.8332 121.4319 120.5724 117.9813 111.7408 111.003 110.6397 108.3699 106.0914 108.8239 111.5956 109.1294 111.5336 108.5343 107.6472 108.2988 121.314 112.4351 126.2509 120.8779 119.3491 119.7399 121.0462 119.6874 119.2203 120.5143 119.5226 119.9563 120.2967 119.6874 120.0095 119.2779 120.3801 120.3419 110.8231 103.6504 108.7456 111.9404 111.1165 110.285 109.8694 110.6026 110.8825 108.2263 108.2628 108.923 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 17 11 11 11 7 7 19 19 5 5 19 19 6 6 9 9 5 5 9 9 5 5 5 6 6 6 3 3 4 4 4 4 11 11 4 4 7 7 3 3 3 6 6 6 5 5 13 13 5 5 12 12 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 11 11 17 17 17 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 6 18 31 32 4 8 4 8 6 10 6 10 3 8 3 8 7 11 7 11 20 21 22 20 21 22 12 13 12 13 3 10 3 10 1 2 1 2 23 24 25 23 24 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 1.0969 -178.7977 86.3477 -153.4047 -36.0712 -0.9692 -179.8251 -175.5335 5.6105 0.8546 -178.1405 175.38 -3.6151 0.6641 179.3222 -175.6852 2.973 -0.1646 179.4141 176.104 -4.3173 -106.629 14.4707 135.3973 77.7719 -161.1285 -40.2018 -144.2096 34.3791 37.2754 -144.1359 -0.4116 178.4409 -180.0243 -1.1717 -1.9842 178.1274 177.5409 -2.3475 59.4948 179.4385 -60.9494 -119.2117 0.732 120.344 179.1613 1.2593 0.5372 -177.3648 -178.4785 4.0096 0.1579 -177.354 -0.7895 -179.836 177.1044 -1.9421 -0.6077 -179.6923 176.9155 -2.1691 0.3322 -179.6261 179.3746 -0.5837 0.3599 -179.6818 179.4415 -0.6002 175.12 -65.4639 55.4823 59.9435 179.3596 -59.6941 -63.8521 55.564 -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 = -0.0001|-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 = -0.0001|-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 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 0 226.16599999999988 AuxInfo=1/0/N:18,9,10,17,16,14,15,12,13,4,7,8,6,5,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s5;s4;s7;s1s2s6;s8;s8;s12;s13;s14s15;s1;s17;s3;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255687 0.000000 4.582903 4.311569 0.000000 2.874179 3.734145 2.276516 0.000000 4.223983 4.673207 1.422377 1.397091 0.000000 2.348745 2.397955 2.260501 1.439831 2.286871 0.000000 3.688303 2.983102 1.385202 2.305801 2.290670 1.413645 0.000000 5.462252 6.121492 2.513089 2.598300 1.459225 3.726013 3.673284 0.000000 2.780982 4.428976 3.713066 1.474535 2.567444 2.594637 3.733704 3.236009 0.000000 4.510904 3.020215 2.509213 3.753067 3.701891 2.612616 1.473848 4.997797 5.136012 0.000000 1.383775 1.218724 3.650021 2.604113 3.702180 1.447976 2.519733 5.108785 3.210330 3.150852 0.000000 5.881922 6.848794 3.650621 3.216795 2.478746 4.500470 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3.733422 2.668201 1.501680 5.008907 5.244558 0.000000 1.408691 1.264178 3.651104 2.643199 3.737340 1.467403 2.533054 5.168359 3.304027 3.214511 0.000000 5.968462 6.984723 3.733192 3.251419 2.525822 4.577120 4.785430 1.424465 3.348613 6.166311 5.857534 0.000000 6.719200 7.072961 2.997930 3.815718 2.516870 4.727909 4.329381 1.426478 4.562869 5.421014 6.173669 2.443495 0.000000 7.341353 8.382911 4.908826 4.637280 3.818659 5.963144 6.076115 2.466009 4.620636 7.399144 7.259376 1.410570 2.818114 0.000000 7.966483 8.457716 4.375438 5.051693 3.814474 6.081184 5.723806 2.469918 5.568322 6.789304 7.518559 2.822779 1.410687 2.441240 0.000000 8.244975 9.045994 5.177241 5.393475 4.331118 6.611381 6.479209 2.859996 5.599547 7.676601 7.998133 2.453083 2.450367 1.414713 1.414537 0.000000 1.492247 2.731007 6.005985 4.424704 5.772589 3.761830 4.984476 7.053056 4.247249 5.580761 2.459640 7.412907 8.205355 8.772407 9.454340 9.713961 0.000000 2.489765 3.315242 6.634798 5.167073 6.454182 4.482557 5.596933 7.720577 5.033832 6.068488 3.234476 7.953562 8.956940 9.312121 10.183296 10.350059 1.531939 0.000000 5.609483 5.113883 1.019598 3.245309 2.154379 3.227917 2.131113 2.757639 4.664974 2.782767 4.584923 4.039321 2.820188 5.019116 4.100219 5.052951 6.980999 7.561090 0.000000 2.908143 4.773975 4.332236 2.176365 3.246395 3.123660 4.312285 3.886022 1.106630 5.696917 3.539815 3.656093 5.268001 4.897573 6.196896 6.050439 4.114384 4.598280 5.248054 0.000000 3.963557 5.593706 4.075363 2.164533 2.741013 3.527472 4.459671 2.916268 1.103188 5.951007 4.342133 2.733282 4.112883 3.829949 4.916658 4.807331 5.283628 6.094166 4.886194 1.791965 0.000000 2.443880 4.332503 4.343184 2.158887 3.381292 2.884954 4.162617 4.179348 1.101756 5.501495 3.126008 4.353292 5.331477 5.567891 6.367884 6.475216 3.639706 4.669769 5.319163 1.764758 1.793109 0.000000 5.315724 3.783723 2.856042 4.390294 4.131911 3.377355 2.169290 5.275280 5.844277 1.107498 3.970490 6.363465 5.651208 7.536644 6.942223 7.796658 6.280112 6.544950 2.855672 6.168251 6.523107 6.246818 0.000000 4.208144 2.248723 3.405939 4.184053 4.435480 2.809749 2.132388 5.816923 5.467853 1.099813 2.808370 6.892048 6.358777 8.193237 7.749272 8.577425 4.943356 5.379677 3.826292 5.838432 6.309771 5.558803 1.791788 0.000000 5.338071 3.753914 2.864301 4.406445 4.154254 3.381983 2.168346 5.298521 5.837605 1.107274 3.969490 6.587742 5.444526 7.732067 6.784355 7.826280 6.305302 6.947658 2.904249 6.437968 6.436543 6.029215 1.787772 1.788954 0.000000 5.413638 6.661153 4.023793 3.026714 2.744875 4.370955 4.834966 2.180651 2.828034 6.256903 5.487543 1.094475 3.437421 2.172387 3.916564 3.441028 6.791796 7.211755 4.510243 2.841021 2.339395 3.888842 6.454573 6.849840 6.831485 0.000000 6.789525 6.827622 2.747526 4.025239 2.737390 4.649971 4.017202 2.188467 4.987653 4.905686 6.070735 3.442009 1.097307 3.914587 2.169205 3.438042 8.242613 9.066011 2.392104 5.791840 4.689548 5.623010 5.187458 5.882359 4.733966 4.351487 0.000000 7.843216 9.074511 5.849328 5.333974 4.695093 6.702488 6.943632 3.453533 5.080571 8.295811 7.911050 2.171212 3.913974 1.095893 3.436417 2.179614 9.214314 9.665147 6.011574 5.173170 4.250663 6.021955 8.406376 9.039375 8.702361 2.493731 5.010463 0.000000 8.859382 9.196092 5.041930 5.964043 4.688576 6.887491 6.389761 3.458133 6.552590 7.311519 8.328908 3.918682 2.173129 3.436844 1.095932 2.180061 10.341703 11.118122 4.611641 7.237248 5.908572 7.291214 7.445163 8.315126 7.160176 5.012475 2.489407 4.345953 0.000000 9.300260 10.140815 6.245705 6.473122 5.426508 7.705526 7.561902 3.955403 6.599571 8.730939 9.086863 3.446046 3.443865 2.183756 2.183189 1.095406 10.759887 11.386284 6.061047 7.012168 5.747334 7.458173 8.817588 9.650291 8.848579 4.345375 4.341741 2.515943 2.516038 0.000000 2.053950 3.722801 6.627077 4.806194 6.201724 4.416902 5.735037 7.363238 4.295210 6.472926 3.284734 7.603224 8.533334 8.900635 9.711226 9.882336 1.102458 2.196437 7.631893 4.156421 5.219572 3.513416 7.223151 5.904922 7.138158 6.947254 8.636918 9.269776 10.614612 10.891464 0.000000 2.122422 2.392674 6.189893 4.895643 6.160396 3.993821 5.036559 7.515302 4.938191 5.389294 2.573665 8.046349 8.549655 9.420779 9.857279 10.255223 1.104061 2.187342 7.119590 4.982441 5.963292 4.273754 6.162662 4.617281 5.997791 7.532038 8.447085 9.952042 10.674039 11.320162 1.810616 0.000000 3.444563 4.113855 7.701985 6.231381 7.536796 5.527938 6.621107 8.802347 6.021363 6.993338 4.208668 9.017337 10.033773 10.363823 11.260414 11.417433 2.173120 1.106201 8.625121 5.577917 7.056640 5.559470 7.476948 6.215954 7.833965 8.255072 10.126499 10.686130 12.192476 12.447215 2.538506 2.552409 0.000000 2.796417 2.854181 6.302862 5.174569 6.332607 4.279165 5.179452 7.663555 5.344022 5.439591 3.049855 8.003716 8.847497 9.387086 10.115726 10.365289 2.179891 1.102787 7.155236 4.948241 6.437062 5.129090 5.801076 4.693373 6.366386 7.319457 8.889735 9.803438 11.018327 11.420228 3.108084 2.509157 1.789670 0.000000 2.722177 4.008032 6.686103 5.049353 6.328201 4.635589 5.816654 7.470215 4.724872 6.472167 3.637076 7.512977 8.789317 8.821144 9.931057 9.953498 2.184270 1.103902 7.616739 4.077177 5.726274 4.497747 6.867561 5.926576 7.413279 6.669749 9.029853 9.066801 10.919330 10.952946 2.551130 3.105198 1.790985 1.795639 0.000000 0.9037791 0.2031861 0.1717322 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8931 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.621401098944 -785.667289562428 -0.045888463484 -785.865756782852 -0.198467220424 -785.104099700425 0.761657082427 -785.909784402033 -0.805684701609 -785.981722016563 -0.071937614530 -785.983876361493 -0.002154344930 -785.984039390713 -0.000163029220 -785.984082337078 -0.000042946365 -785.984087556061 -0.000005218983 -785.984139406044 -0.000051849983 -785.984139552687 -0.000000146643 -785.984139608426 -0.000000055739 -785.984139717493 -0.000000109067 -785.984139733170 -0.000000015677 -785.984139733886 -0.000000000716 -785.984139733965 -0.000000000079 -785.984139733986 -0.000000000021 -785.984139734 18 7.828908243147e+02 -4.349177956486e+03 1.521601410394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.30705036e-01 -1.50089340e-01 -1.36643232e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014537438 0.013596617 0.000414472 0.049770509 -0.047609895 0.001236067 0.013382405 0.025013363 0.003994791 -0.003196146 -0.007836293 -0.001824119 0.005242862 -0.008340424 -0.000137604 -0.010794185 -0.009912922 -0.001225411 -0.003356990 0.002219054 0.000642541 0.011807158 -0.002538234 0.000365280 0.001267786 0.020256581 0.005888269 0.020403715 -0.010794132 0.000462132 -0.033395933 0.027582122 0.000248465 0.001584770 0.005912311 -0.003702448 -0.002121398 -0.005223755 0.002190912 -0.002133196 0.007916464 -0.006729159 -0.006689296 -0.006015424 0.006439062 -0.010709281 0.002820064 -0.000521209 0.000729782 0.006213309 0.006450515 0.005039628 -0.004559961 -0.007575644 -0.007379651 -0.012039770 -0.001400831 0.000864202 0.003142233 -0.003023344 -0.005230879 0.000152449 -0.000734976 -0.002949686 -0.000999850 -0.002186488 -0.003115204 -0.003762587 -0.003934984 -0.008841016 0.001022715 -0.000360085 -0.003440977 -0.003833724 0.003533882 0.002601365 0.000667329 -0.002473942 0.002411480 -0.003346015 0.004255651 -0.001508442 0.003042483 -0.003206468 -0.003234468 -0.001883460 0.003082597 -0.005094152 0.001296819 -0.000168755 0.007201593 0.000147579 -0.000341020 0.002436390 0.001503344 -0.000762411 0.005888149 0.003591111 0.001094791 0.000568630 -0.001889683 0.001203682 -0.003472087 0.004490179 -0.001194210 0.049770509 0.010090172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.996271678839 -785.996310455942 -0.000038777104 -785.996310279836 0.000000176107 -785.996310625968 -0.000000346133 -785.996310758461 -0.000000132493 -785.996310769861 -0.000000011400 -785.996310770219 -0.000000000358 -785.996310770250 -0.000000000030 -785.996310770238 0.000000000012 -785.996310770 9 7.820399258442e+02 -4.314675196436e+03 1.504816178136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85927 0.94906 0.90975 1.07914 1.07323 1.25934 0.29189 0.25234 0.48172 1.13250 0.85920 0.96971 0.86635 1.15776 1.18009 1.04533 0.31637 0.36193 0.40172 1.15917 0.83107 0.83004 0.74681 0.99551 0.99246 1.12603 0.15776 0.17175 0.45085 1.17434 0.81387 0.74416 0.44282 0.88150 0.90819 0.79798 -0.06512 -0.08776 0.20851 1.17428 0.81394 0.74914 0.37995 0.93262 0.79206 0.87608 -0.10348 -0.03241 0.25303 1.17423 0.81393 0.73768 0.49129 0.88433 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0.12687 0.49325 0.18872 0.50798 0.26274 0.51185 0.25652 0.50729 0.24103 0.50688 0.26595 0.49966 0.18866 0.50672 0.26364 0.51681 0.22811 0.51717 0.25301 0.51617 0.25713 0.51634 0.25808 0.51582 0.25387 0.51663 0.26739 0.51003 0.25633 0.50761 0.27981 0.50843 0.24056 0.50898 0.26769 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288136 -0.290966 -0.461456 0.181513 0.164785 -0.043151 0.241954 0.317549 -0.807054 -0.810049 0.153665 -0.397437 -0.418389 -0.239272 -0.237375 -0.246043 -0.255187 -0.668081 0.318028 0.229282 0.231633 0.251673 0.227177 0.311681 0.229637 0.255078 0.229823 0.226699 0.225579 0.230308 0.215982 0.233639 0.212574 0.251011 0.223324 0.00000 -7.99603494e-01 -1.34326138e-01 -1.87576228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0324 -0.3414 -0.4768 2.1153 -99.9116 -94.1449 -107.9622 10.2128 -2.1256 -3.8720 0.7613 6.5280 -7.2893 10.2128 -2.1256 -3.8720 -52.0790 -51.3803 -35.5283 -6.4121 41.2160 -14.0411 0.8249 -9.7549 -12.8872 20.6115 -5983.6653 -1392.3496 -337.8231 112.3418 -32.9808 -72.7292 103.7229 20.7231 116.0558 -1265.4529 -1164.7517 -283.2561 -11.5133 20.2258 -26.3299 0 -785.9963108 5.092E-9 5.193E-5 0.5660354,4.8534011,-5.4194365,7.5929302,-1.5803153,-2.8787505 C01 [X(C15H17N1O2)] -0.7996035 -0.1343261 -0.1875762 @ -0.000064353 0.000099810 -0.000031987 0.000155345 -0.000147546 0.000064051 -0.000019219 0.000111561 -0.000193366 0.000046682 0.000015044 0.000054156 0.000122523 -0.000110533 0.000078551 -0.000105000 -0.000079414 -0.000079434 0.000024377 0.000058261 0.000139714 -0.000119634 0.000002312 0.000068387 0.000025185 0.000056220 0.000004965 0.000094731 -0.000024856 -0.000039342 -0.000095707 0.000051651 -0.000043090 -0.000013309 -0.000003618 0.000011011 -0.000022356 0.000021193 -0.000025974 0.000001083 0.000017168 0.000004503 -0.000013080 -0.000006746 -0.000010619 0.000037204 -0.000016106 0.000000792 -0.000044232 0.000003183 0.000014015 0.000036272 -0.000043235 -0.000067323 -0.000032228 -0.000033568 -0.000035140 -0.000010475 0.000004239 -0.000018995 -0.000047373 -0.000025526 -0.000013008 0.000008876 -0.000019462 0.000003992 -0.000044750 -0.000001217 -0.000008008 -0.000017912 0.000003060 0.000025219 -0.000015788 -0.000005315 0.000013670 0.000033090 0.000008980 0.000004808 0.000029627 -0.000010017 0.000009716 -0.000001783 -0.000001296 -0.000005409 -0.000000644 -0.000000924 0.000009983 -0.000012922 0.000002391 0.000004160 0.000052863 -0.000004593 0.000009338 0.000022915 0.000018701 0.000014022 0.000003153 0.000022674 0.000027539 0.000000612 0.000006586 0.000012460 -0.000013775 0.000030938 -0.000003356 226.16599999999988 AuxInfo=1/0/N:18,9,10,17,16,14,15,12,13,4,7,8,6,5,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s5;s4;s7;s1s2s6;s8;s8;s12;s13;s14s15;s1;s17;s3;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000291174 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,9,10,17,16,14,15,12,13,4,7,8,6,5,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s5;s4;s7;s1s2s6;s8;s8;s12;s13;s14s15;s1;s17;s3;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12978.inp" -scrdir="/scratch/" chk=000291174-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291174 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000228 0.000069 0.090327 0.029209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.513642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.8227547827 214 500 214 65 65 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 35 35 35 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 0 226.16599999999988 AuxInfo=1/0/N:18,9,10,17,16,14,15,12,13,4,7,8,6,5,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s5;s4;s7;s1s2s6;s8;s8;s12;s13;s14s15;s1;s17;s3;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331021 0.000000 4.610780 4.311856 0.000000 2.932475 3.802603 2.268554 0.000000 4.286607 4.721446 1.412877 1.407000 0.000000 2.390703 2.438297 2.244573 1.458433 2.300359 0.000000 3.730397 2.985434 1.381288 2.332465 2.308646 1.420702 0.000000 5.562109 6.188363 2.501486 2.635543 1.471319 3.757877 3.688793 0.000000 2.889885 4.566363 3.732270 1.508417 2.594696 2.659777 3.798457 3.286619 0.000000 4.599892 3.046600 2.518539 3.814874 3.733422 2.668200 1.501679 5.008906 5.244558 0.000000 1.408692 1.264179 3.651104 2.643199 3.737340 1.467403 2.533054 5.168358 3.304027 3.214511 0.000000 5.968462 6.984724 3.733192 3.251420 2.525822 4.577121 4.785430 1.424465 3.348613 6.166311 5.857534 0.000000 6.719200 7.072961 2.997930 3.815718 2.516869 4.727909 4.329381 1.426478 4.562870 5.421013 6.173668 2.443496 0.000000 7.341353 8.382911 4.908826 4.637280 3.818659 5.963144 6.076114 2.466009 4.620636 7.399143 7.259375 1.410570 2.818114 0.000000 7.966483 8.457716 4.375438 5.051693 3.814473 6.081184 5.723806 2.469918 5.568323 6.789303 7.518558 2.822779 1.410688 2.441240 0.000000 8.244976 9.045995 5.177242 5.393476 4.331118 6.611381 6.479209 2.859997 5.599548 7.676601 7.998133 2.453084 2.450367 1.414713 1.414538 0.000000 1.492246 2.731007 6.005985 4.424704 5.772589 3.761831 4.984476 7.053056 4.247249 5.580761 2.459640 7.412907 8.205354 8.772407 9.454340 9.713961 0.000000 2.489765 3.315242 6.634798 5.167073 6.454182 4.482557 5.596933 7.720577 5.033832 6.068488 3.234476 7.953562 8.956939 9.312121 10.183296 10.350060 1.531939 0.000000 5.609483 5.113883 1.019597 3.245308 2.154378 3.227916 2.131112 2.757639 4.664974 2.782766 4.584922 4.039321 2.820187 5.019116 4.100219 5.052951 6.980998 7.561089 0.000000 2.908143 4.773974 4.332236 2.176365 3.246396 3.123660 4.312285 3.886022 1.106630 5.696916 3.539815 3.656093 5.268001 4.897573 6.196897 6.050440 4.114384 4.598279 5.248054 0.000000 3.963557 5.593706 4.075363 2.164533 2.741013 3.527472 4.459671 2.916268 1.103188 5.951007 4.342133 2.733282 4.112883 3.829949 4.916658 4.807332 5.283628 6.094166 4.886194 1.791965 0.000000 2.443879 4.332502 4.343184 2.158887 3.381293 2.884954 4.162617 4.179349 1.101755 5.501494 3.126007 4.353292 5.331478 5.567891 6.367884 6.475217 3.639705 4.669768 5.319162 1.764757 1.793110 0.000000 5.315725 3.783724 2.856042 4.390294 4.131911 3.377355 2.169290 5.275280 5.844278 1.107499 3.970490 6.363466 5.651208 7.536643 6.942223 7.796659 6.280113 6.544951 2.855672 6.168251 6.523107 6.246818 0.000000 4.208144 2.248723 3.405940 4.184054 4.435481 2.809749 2.132388 5.816923 5.467854 1.099814 2.808370 6.892049 6.358777 8.193237 7.749272 8.577425 4.943357 5.379677 3.826293 5.838432 6.309771 5.558804 1.791789 0.000000 5.338071 3.753915 2.864301 4.406445 4.154254 3.381983 2.168346 5.298521 5.837606 1.107274 3.969490 6.587742 5.444526 7.732067 6.784355 7.826281 6.305302 6.947658 2.904249 6.437968 6.436543 6.029215 1.787772 1.788954 0.000000 5.413638 6.661154 4.023793 3.026715 2.744875 4.370955 4.834966 2.180651 2.828034 6.256902 5.487543 1.094475 3.437422 2.172387 3.916564 3.441028 6.791797 7.211754 4.510242 2.841022 2.339396 3.888843 6.454574 6.849840 6.831485 0.000000 6.789525 6.827622 2.747525 4.025239 2.737389 4.649970 4.017201 2.188467 4.987654 4.905685 6.070734 3.442009 1.097306 3.914587 2.169205 3.438043 8.242613 9.066011 2.392104 5.791840 4.689548 5.623010 5.187458 5.882359 4.733966 4.351488 0.000000 7.843216 9.074511 5.849329 5.333974 4.695093 6.702488 6.943632 3.453533 5.080571 8.295810 7.911049 2.171212 3.913974 1.095893 3.436417 2.179614 9.214314 9.665146 6.011574 5.173170 4.250663 6.021955 8.406376 9.039375 8.702361 2.493731 5.010463 0.000000 8.859383 9.196092 5.041930 5.964043 4.688576 6.887491 6.389761 3.458133 6.552590 7.311519 8.328907 3.918682 2.173130 3.436844 1.095932 2.180061 10.341703 11.118122 4.611641 7.237248 5.908572 7.291214 7.445163 8.315127 7.160177 5.012475 2.489408 4.345953 0.000000 9.300260 10.140815 6.245705 6.473122 5.426507 7.705526 7.561902 3.955402 6.599571 8.730938 9.086862 3.446046 3.443866 2.183756 2.183189 1.095406 10.759887 11.386284 6.061047 7.012168 5.747334 7.458173 8.817588 9.650291 8.848579 4.345375 4.341741 2.515943 2.516038 0.000000 2.053950 3.722801 6.627077 4.806194 6.201724 4.416902 5.735037 7.363238 4.295210 6.472926 3.284734 7.603224 8.533334 8.900634 9.711225 9.882337 1.102457 2.196437 7.631892 4.156421 5.219572 3.513416 7.223151 5.904922 7.138158 6.947254 8.636917 9.269776 10.614612 10.891464 0.000000 2.122422 2.392673 6.189893 4.895642 6.160396 3.993821 5.036559 7.515301 4.938191 5.389294 2.573665 8.046349 8.549655 9.420778 9.857279 10.255224 1.104062 2.187342 7.119590 4.982441 5.963292 4.273753 6.162662 4.617281 5.997791 7.532038 8.447085 9.952042 10.674039 11.320161 1.810616 0.000000 3.444564 4.113855 7.701985 6.231382 7.536797 5.527939 6.621107 8.802348 6.021363 6.993339 4.208669 9.017338 10.033774 10.363823 11.260415 11.417434 2.173121 1.106201 8.625121 5.577917 7.056641 5.559469 7.476949 6.215955 7.833966 8.255072 10.126500 10.686131 12.192476 12.447216 2.538506 2.552410 0.000000 2.796417 2.854180 6.302862 5.174570 6.332608 4.279165 5.179452 7.663556 5.344022 5.439591 3.049855 8.003716 8.847497 9.387086 10.115726 10.365290 2.179892 1.102787 7.155236 4.948241 6.437062 5.129089 5.801076 4.693373 6.366386 7.319457 8.889735 9.803438 11.018327 11.420229 3.108083 2.509157 1.789670 0.000000 2.722177 4.008032 6.686104 5.049354 6.328202 4.635590 5.816655 7.470216 4.724873 6.472167 3.637076 7.512978 8.789317 8.821144 9.931057 9.953499 2.184271 1.103902 7.616739 4.077177 5.726275 4.497747 6.867562 5.926576 7.413280 6.669749 9.029853 9.066801 10.919330 10.952946 2.551130 3.105198 1.790985 1.795639 0.000000 C15H17NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,9,10,17,16,14,15,12,13,4,7,8,6,5,11,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s5;s4;s7;s1s2s6;s8;s8;s12;s13;s14s15;s1;s17;s3;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9037790 0.2031861 0.1717322 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= 10153 NPrTT= 51789 LenC2= 8931 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.647307044329 -785.649042770108 -0.001735725779 -785.837646850432 -0.188604080325 -785.281680898090 0.555965952342 -785.951033663557 -0.669352765467 -785.991220262149 -0.040186598591 -785.995902068097 -0.004681805948 -785.996164828556 -0.000262760459 -785.996187522823 -0.000022694268 -785.996192369919 -0.000004847096 -785.996259220278 -0.000066850359 -785.996259299290 -0.000000079013 -785.996259497302 -0.000000198012 -785.996259649154 -0.000000151852 -785.996259688136 -0.000000038981 -785.996259689401 -0.000000001265 -785.996259689469 -0.000000000068 -785.996259689520 -0.000000000051 -785.996259690 18 7.820402206063e+02 -4.314675637237e+03 1.504816402158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605958. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 6.18D+02 1.74D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.36D+02 2.68D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 4.01D-01 7.00D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 1.21D-04 8.00D-04. 66 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 2.20D-08 1.57D-05. 9 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 3.52D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.02D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.287 6.158 184.198 -0.317 -6.687 99.138 487.069 17.149 362.891 -2.358 -21.180 162.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2404.200S 2018-04-11T14:27:49.000+02:00 -18.78671 -18.73885 -14.04771 -10.01425 -9.94677 -9.94460 -9.93174 -9.92513 -9.91112 -9.91073 -9.90950 -9.90831 -9.90736 -9.90679 -9.90400 -9.89379 -9.88492 -9.87910 -0.98535 -0.90771 -0.90401 -0.78099 -0.73026 -0.71680 -0.68739 -0.67772 -0.67629 -0.63971 -0.61244 -0.59503 -0.55488 -0.54838 -0.53776 -0.50081 -0.47975 -0.47868 -0.44379 -0.42796 -0.41576 -0.40681 -0.40233 -0.39608 -0.38288 -0.37993 -0.37715 -0.37318 -0.36909 -0.35805 -0.34764 -0.34529 -0.33629 -0.33268 -0.33194 -0.32155 -0.31945 -0.31339 -0.30660 -0.29946 -0.27511 -0.24141 -0.23854 -0.23011 -0.21478 -0.21176 -0.17656 -0.05344 -0.05120 -0.04205 0.02007 0.05297 0.06704 0.07604 0.09210 0.09516 0.10168 0.10583 0.11268 0.11877 0.12775 0.13630 0.14246 0.14478 0.15203 0.15845 0.15958 0.16076 0.16597 0.17463 0.17998 0.18725 0.19119 0.19638 0.20234 0.20474 0.21085 0.21523 0.22047 0.22900 0.23669 0.23988 0.24603 0.25234 0.26298 0.26882 0.27342 0.27821 0.28548 0.28828 0.29875 0.30613 0.31203 0.32470 0.33247 0.34023 0.34422 0.35182 0.35234 0.35709 0.37006 0.37302 0.37978 0.38527 0.38967 0.39252 0.39702 0.39935 0.40792 0.41560 0.42997 0.43556 0.44269 0.45601 0.46282 0.47222 0.48272 0.49151 0.50929 0.51527 0.53007 0.54149 0.55136 0.55851 0.56575 0.57534 0.59096 0.61946 0.62940 0.64428 0.66269 0.67667 0.69358 0.72553 0.73456 0.75123 0.76298 0.82591 0.83240 0.84469 0.86434 0.87588 0.89313 0.90245 0.91320 0.92826 0.93292 0.94102 0.95623 0.97131 0.99711 1.01263 1.03020 1.04507 1.06898 1.07613 1.08175 1.09438 1.10591 1.11245 1.11759 1.12637 1.14017 1.17145 1.18982 1.19338 1.21971 1.24513 1.26787 1.27377 1.28301 1.31921 1.33082 1.38781 1.44119 1.49715 1.70454 1.77839 22.30043 22.44267 22.49840 22.52611 22.54991 22.58728 22.60211 22.62527 22.63477 22.64874 22.67842 22.68848 22.72926 22.77659 22.80492 31.49462 41.53702 41.57836 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288159 -0.291003 -0.461462 0.181372 0.164785 -0.042915 0.241834 0.317756 -0.806962 -0.810026 0.153679 -0.397547 -0.418481 -0.239232 -0.237406 -0.246070 -0.255005 -0.668055 0.318036 0.229256 0.231593 0.251649 0.227176 0.311655 0.229655 0.255081 0.229827 0.226676 0.225601 0.230315 0.215923 0.233609 0.212556 0.250984 0.223303 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 O O N C C C C C C C C C C C C C C C -0.288159 -0.291003 -0.143426 0.181372 0.164785 -0.042915 0.241834 0.317756 -0.094463 -0.041540 0.153679 -0.142466 -0.188654 -0.012556 -0.011806 -0.015755 0.194527 0.018788 0.00000 -8.03365827e-01 5.87451092e-02 2.09709926e-01 2.87287495e+02 6.15806415e+00 1.84197931e+02 -3.17109398e-01 -6.68742232e+00 9.91379423e+01 -15.9850 -7.2514 -3.1466 0.0000 0.0007 0.0008 19.2304 25.5600 39.9690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0944 24.5304 39.9554 58.2595 65.5478 83.9248 87.1863 130.5201 141.8307 172.7095 206.9898 223.6293 259.5925 268.2563 282.1286 298.0932 317.4739 347.0216 387.8914 408.1958 421.3590 458.8134 498.3681 561.4994 609.2295 613.8274 622.1752 636.1732 663.4529 679.0440 703.6760 726.6215 745.8512 772.2685 793.0790 815.3416 831.6414 849.6115 916.4807 973.6781 983.8245 989.1538 993.0881 997.0683 1005.4055 1033.2268 1041.5030 1042.7442 1048.1738 1049.8151 1080.6018 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