Gaussian 09 GINC-KIMIK2064 CBGUSER 000089173 EM64L-G09RevD.01 17-Jun-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 154.10179999999997 1 1 AuxInfo=1/0/N:9,12,6,7,10,4,5,8,11,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.4,11.1/rA:30OO1N4CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s8;s1s2s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7173.inp" -scrdir="/scratch/" chk=000089173.chk nprocshared=4 mem=3GB #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 000089173 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 16 16 14 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 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 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 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 11 12 11 4 5 8 9 6 13 14 7 15 16 7 17 18 19 20 10 21 22 23 24 25 11 26 27 28 29 30 1.3663 1.4313 1.2233 1.5426 1.5426 1.5209 1.5209 1.5158 1.089 1.0958 1.5159 1.0942 1.0957 1.5129 1.0965 1.0937 1.0965 1.0936 1.5211 1.0968 1.0966 1.0929 1.0951 1.0939 1.5137 1.0914 1.0952 1.0941 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 8 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 3 3 3 10 10 21 3 3 3 23 23 24 8 8 8 11 11 26 1 1 2 1 1 1 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 5 8 9 8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 2 10 10 28 29 30 29 30 30 115.4908 105.7681 110.5718 110.3331 110.3245 110.5794 109.2303 104.6717 112.6538 108.086 110.4893 110.8529 109.9682 104.6701 109.7888 108.1251 113.6689 110.831 109.5299 103.0319 110.5094 112.1531 110.4945 112.4656 108.1588 103.0509 110.4231 112.1478 110.5332 112.5221 108.1365 109.8976 107.7365 107.8472 110.9744 111.6657 108.5852 109.8202 107.9705 108.8104 108.6143 111.6885 109.8646 113.302 113.643 110.4026 105.714 104.7459 108.5119 125.8645 108.8619 125.2709 110.2398 108.1214 110.2437 108.7163 110.7294 108.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 8 8 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 10 28 29 30 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 11 26 27 11 26 27 11 26 27 1 2 1 2 1 2 -0.0033 179.4252 -61.2751 -179.9943 61.2771 -13.4782 -133.5676 104.7249 105.9596 -14.1299 -135.8373 -133.0926 106.818 -14.8895 -13.3669 -135.7254 104.8285 -132.9676 104.674 -14.7721 106.0853 -16.2731 -135.7193 62.6089 -58.418 -175.452 179.2589 58.2321 -58.8019 -58.992 179.9811 62.9471 -48.5281 69.7401 -171.0597 -165.188 -46.9198 72.2804 73.2171 -168.5148 -49.3145 35.3235 -82.7287 156.5034 156.8481 38.796 -81.9719 -80.9805 160.9674 40.1995 35.2566 -82.8109 156.5131 155.0486 36.981 -83.6949 -81.0817 160.8507 40.1747 -44.0297 73.9606 -165.0316 74.0328 -167.9768 -46.969 -164.9968 -47.0065 74.0013 -179.105 -58.4101 63.7729 -60.0451 60.6498 -177.1672 61.2581 -178.0469 -55.8639 -176.6568 2.776 58.2585 -122.3088 -56.268 123.1648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5486 LenP2D= 18694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.59D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00093 0.00292 0.00304 0.00695 0.00763 0.01231 0.02108 0.02136 0.02437 0.03861 0.03944 0.04297 0.04548 0.04667 0.04765 0.04949 0.05022 0.05161 0.05229 0.05354 0.05446 0.05689 0.05753 0.05796 0.06191 0.06851 0.07065 0.07270 0.07306 0.07569 0.08743 0.08849 0.09125 0.09366 0.10279 0.10815 0.11117 0.12387 0.12685 0.12778 0.13682 0.15930 0.16030 0.16064 0.16098 0.16150 0.16651 0.20644 0.22279 0.23228 0.24108 0.25550 0.26283 0.26880 0.27723 0.29129 0.29773 0.30027 0.30233 0.30937 0.31613 0.31875 0.33953 0.34025 0.34072 0.34111 0.34151 0.34172 0.34235 0.34262 0.34339 0.34351 0.34360 0.34384 0.34419 0.34426 0.34489 0.34771 0.34894 0.35078 0.39464 0.51355 0.91094 RFO step: Lambda=-1.51098439D-08. 1 2 0.00094932 0.00000056 0.00000046 0.00000005 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 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 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 2.59771 2.82536 2.36739 2.96620 2.95450 2.90904 2.88158 2.91510 2.07881 2.08138 2.89898 2.08037 2.08373 2.92261 2.08657 2.08157 2.08802 2.08154 2.90639 2.08664 2.08674 2.07803 2.08018 2.08099 2.90248 2.09393 2.08174 2.08172 2.07367 2.08190 2.03479 1.83255 1.95151 1.92809 1.90473 1.91075 1.93325 1.84950 1.89544 1.87038 1.98547 1.95254 1.90551 1.83130 1.89455 1.86684 2.01643 1.93884 1.90830 1.81196 1.93581 1.93828 1.92932 1.96977 1.87939 1.78762 1.94786 1.93943 1.94465 1.96715 1.87797 2.00287 1.87091 1.86022 1.90853 1.93340 1.88332 1.91376 1.90092 1.90587 1.91090 1.91564 1.91665 1.89892 1.95289 1.97804 1.85835 1.90220 1.86917 2.18701 1.92409 2.17182 1.91419 1.82318 1.91595 1.94520 1.91750 1.94569 0.02014 -3.09738 -1.07178 3.12471 1.03657 -0.07334 -2.21275 2.01407 1.98983 -0.14958 -2.20595 -2.13170 2.01207 -0.04429 -0.37834 -2.54349 1.68242 -2.47288 1.64516 -0.41212 1.69174 -0.47341 -2.53069 1.22120 -0.90192 -2.91495 -3.04239 1.11767 -0.89536 -0.93755 -3.06067 1.20948 -0.99092 1.09977 -3.09044 -3.00070 -0.91001 1.18297 1.18122 -3.01127 -0.91830 0.49303 -1.57936 2.61461 2.57415 0.50176 -1.58746 -1.53965 2.67114 0.58192 0.68352 -1.39874 2.78819 2.76893 0.68667 -1.40958 -1.32777 2.87316 0.77690 -0.72812 1.35638 -2.81351 1.34872 -2.84996 -0.73667 -2.82853 -0.74403 1.36927 -2.74739 -0.69896 1.41678 -0.64491 1.40352 -2.76392 1.42856 -2.80620 -0.69046 -2.74626 0.41915 1.42928 -1.68849 -0.58154 2.58388 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00018 -0.00001 0.00005 -0.00002 -0.00009 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00005 -0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00007 0.00005 -0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00005 -0.00001 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2.92254 2.08656 2.08157 2.08802 2.08153 2.90639 2.08664 2.08671 2.07801 2.08018 2.08098 2.90253 2.09392 2.08174 2.08170 2.07366 2.08187 2.03469 1.83248 1.95159 1.92804 1.90482 1.91065 1.93329 1.84957 1.89537 1.87039 1.98534 1.95264 1.90554 1.83126 1.89454 1.86679 2.01644 1.93890 1.90833 1.81208 1.93577 1.93831 1.92925 1.96974 1.87938 1.78763 1.94785 1.93948 1.94471 1.96711 1.87791 2.00290 1.87097 1.86030 1.90843 1.93333 1.88334 1.91373 1.90095 1.90585 1.91089 1.91567 1.91665 1.89890 1.95285 1.97810 1.85834 1.90218 1.86920 2.18702 1.92409 2.17180 1.91409 1.82313 1.91589 1.94523 1.91759 1.94576 0.02015 -3.09721 -1.07249 3.12404 1.03587 -0.07219 -2.21144 2.01538 1.99108 -0.14817 -2.20454 -2.13037 2.01356 -0.04281 -0.37927 -2.54441 1.68151 -2.47391 1.64414 -0.41313 1.69067 -0.47447 -2.53174 1.22110 -0.90194 -2.91506 -3.04247 1.11768 -0.89544 -0.93767 -3.06071 1.20935 -0.99204 1.09865 -3.09155 -3.00165 -0.91097 1.18202 1.18021 -3.01230 -0.91931 0.49210 -1.58026 2.61373 2.57309 0.50074 -1.58846 -1.54070 2.67013 0.58093 0.68391 -1.39842 2.78856 2.76928 0.68695 -1.40925 -1.32734 2.87352 0.77732 -0.72776 1.35677 -2.81319 1.34907 -2.84959 -0.73636 -2.82826 -0.74373 1.36949 -2.74772 -0.69934 1.41645 -0.64522 1.40316 -2.76424 1.42816 -2.80665 -0.69086 -2.74695 0.41862 1.42865 -1.68896 -0.58218 2.58339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.003821 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.937065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 11 12 11 4 5 8 9 6 13 14 7 15 16 7 17 18 19 20 10 21 22 23 24 25 11 26 27 28 29 30 1.3746 1.4951 1.2528 1.5696 1.5635 1.5394 1.5249 1.5426 1.1001 1.1014 1.5341 1.1009 1.1027 1.5466 1.1042 1.1015 1.1049 1.1015 1.538 1.1042 1.1043 1.0996 1.1008 1.1012 1.5359 1.1081 1.1016 1.1016 1.0973 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 8 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 3 3 3 10 10 21 3 3 3 23 23 24 8 8 8 11 11 26 1 1 2 1 1 1 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 5 8 9 8 9 9 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 2 10 10 28 29 30 29 30 30 116.5847 104.9973 111.8132 110.4712 109.1331 109.4777 110.7672 105.9683 108.6008 107.1646 113.7591 111.8724 109.1777 104.9257 108.5496 106.9623 115.5332 111.0873 109.3378 103.8178 110.9138 111.0551 110.542 112.8593 107.6812 102.423 111.604 111.1213 111.4201 112.7093 107.5998 114.7562 107.1953 106.5825 109.351 110.7755 107.9061 109.6506 108.9146 109.1984 109.4865 109.7583 109.8158 108.8001 111.8924 113.3335 106.4758 108.9879 107.0956 125.3062 110.2424 124.436 109.675 104.4606 109.7758 111.452 109.8644 111.48 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 8 8 26 26 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 10 28 29 30 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 11 26 27 11 26 27 11 26 27 1 2 1 2 1 1.1538 -177.4669 -61.4085 179.033 59.3911 -4.2021 -126.7811 115.3977 114.0086 -8.5704 -126.3916 -122.1376 115.2834 -2.5379 -21.6774 -145.7314 96.3953 -141.6854 94.2606 -23.6126 96.9296 -27.1244 -144.9977 69.9694 -51.6763 -167.0146 -174.3163 64.0379 -51.3004 -53.7179 -175.3636 69.2981 -56.7755 63.0123 -177.0693 -171.9273 -52.1395 67.7789 67.6792 -172.5331 -52.6146 28.2488 -90.4905 149.806 147.4881 28.7489 -90.9547 -88.2157 153.0451 33.3415 39.1627 -80.1417 159.7517 158.6479 39.3435 -80.7631 -76.0759 164.6197 44.5131 -41.7184 77.7147 -161.2025 77.276 -163.2909 -42.2081 -162.0627 -42.6295 78.4533 -157.4139 -40.0477 81.1754 -36.9504 80.4159 -158.361 81.8503 -160.7834 -39.5603 -157.3492 24.0156 81.8919 -96.7433 -33.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:9,12,6,7,10,4,5,8,11,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.4,11.1/rA:30OO1N4CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s8;s1s2s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306857 0.000000 4.833591 4.350915 0.000000 5.134428 5.001107 1.542593 0.000000 6.175783 5.250524 1.542595 2.460179 0.000000 6.362227 5.837191 2.421097 1.515799 2.371199 0.000000 7.079450 6.332418 2.421179 2.370780 1.515936 1.512861 0.000000 3.710605 2.850334 1.520892 2.518227 2.514457 3.373744 3.614105 0.000000 5.026816 4.993880 1.520910 2.514604 2.518360 3.615044 3.375238 2.479923 0.000000 2.344187 2.434370 2.490307 2.981698 3.860501 4.213790 4.769517 1.521116 2.905331 0.000000 1.366292 1.223287 3.861374 4.365979 5.048808 5.444828 6.043489 2.535089 4.310869 1.513688 0.000000 1.431313 2.715659 6.152799 6.485528 7.406924 7.628853 8.358566 4.896345 6.387429 3.678462 2.366147 0.000000 4.445176 4.490901 2.204466 1.089030 3.307688 2.153895 3.314705 2.548406 3.174279 2.580816 3.794282 5.747151 0.000000 5.585319 5.797967 2.151688 1.095756 3.061687 2.163520 2.792256 3.329138 2.462057 3.544506 5.010157 6.990722 1.789327 0.000000 6.694907 5.796976 2.172509 3.300309 1.094209 3.336176 2.197083 3.130181 2.502780 4.420050 5.598509 7.919838 4.209884 3.660489 0.000000 6.142623 4.837754 2.152192 3.062990 1.095745 2.793370 2.163359 2.462261 3.328970 3.961508 4.888036 7.242801 3.667574 3.886454 1.788738 0.000000 6.246387 5.448500 2.853249 2.159798 2.723035 1.096536 2.157027 3.340422 4.269443 4.244205 5.241811 7.392823 2.380358 3.055478 3.793062 2.703903 0.000000 7.086318 6.757658 3.376846 2.178103 3.354535 1.093709 2.179337 4.385167 4.375837 5.046838 6.289885 8.361821 2.666746 2.421675 4.218634 3.836418 1.773729 0.000000 7.592306 7.084789 2.853005 2.722417 2.158805 2.157485 1.096500 4.268616 3.341934 5.274061 6.663640 8.937128 3.774675 2.702362 2.424957 3.054333 3.062220 2.453885 0.000000 7.921340 6.944091 3.376815 3.354513 2.178077 2.179945 1.093601 4.374675 4.386249 5.644934 6.806946 9.137263 4.190437 3.835574 2.722568 2.421190 2.453917 2.645799 1.773362 0.000000 4.064885 2.813744 2.128932 2.709734 2.703446 3.158820 3.583726 1.096774 3.421157 2.170498 2.805762 5.104901 2.572269 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13231 0.85936 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0.20194 0.51506 0.24002 0.51082 0.19691 0.51522 0.24637 0.51082 0.19566 0.51205 0.19240 0.51134 0.19176 0.51147 0.20505 0.51067 0.21487 0.51065 0.21114 0.51231 0.22787 0.51164 0.21315 0.51264 0.23546 0.51285 0.23158 0.51264 0.23524 -6.0080 2.1499 -1.2986 6.5119 -32.9988 -63.6723 -68.6865 0.5801 -4.4395 3.7107 22.1204 -8.5531 -13.5673 0.5801 -4.4395 3.7107 44.2436 5.5741 -0.4230 -13.0732 -4.2335 -14.0422 -18.4680 1.7884 -0.7218 7.2631 -2309.5148 -359.0146 -337.9735 19.9570 -68.3483 -11.3247 0.2968 0.9094 5.9285 -552.4240 -562.9054 -117.2493 25.3858 -1.9148 13.0431 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 0 154.10179999999997 AuxInfo=1/0/N:9,12,6,7,10,4,5,8,11,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.4,11.1/rA:30OO1N4CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s8;s1s2s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334451 0.000000 4.963371 4.230613 0.000000 5.433427 4.587231 1.569648 0.000000 6.203299 5.091197 1.563457 2.485617 0.000000 6.711610 5.454699 2.485092 1.542607 2.401270 0.000000 7.278538 6.081429 2.456278 2.431286 1.534075 1.546580 0.000000 3.679014 2.818990 1.539400 2.574737 2.528214 3.542805 3.709784 0.000000 5.294298 5.192493 1.524867 2.542284 2.521805 3.589127 3.296121 2.521824 0.000000 2.389510 2.470762 2.591927 3.214752 3.937761 4.535916 4.969007 1.537998 3.007919 0.000000 1.374647 1.252768 3.871849 4.342235 5.007305 5.492975 6.059807 2.499413 4.509647 1.535927 0.000000 1.495117 2.785706 6.291051 6.681680 7.429329 7.854988 8.498141 4.914682 6.749540 3.787555 2.442246 0.000000 4.756683 3.850963 2.185286 1.100061 3.264879 2.226467 3.371394 2.528940 3.228220 2.819575 3.676291 5.895241 0.000000 5.839786 5.372908 2.167334 1.101418 3.168301 2.204244 2.932190 3.319539 2.457572 3.651991 4.928610 7.163765 1.794239 0.000000 6.606146 5.718195 2.179783 3.374214 1.100886 3.397711 2.240810 3.045961 2.520298 4.381246 5.517622 7.873670 4.199990 3.851265 0.000000 6.052579 4.606414 2.160131 3.002938 1.102662 2.777647 2.187799 2.475339 3.375258 4.005402 4.770445 7.127151 3.498052 3.905284 1.797707 0.000000 6.661305 5.077674 2.996319 2.194274 2.785152 1.104164 2.193060 3.637628 4.344686 4.689073 5.364304 7.649460 2.433272 3.081685 3.863132 2.714788 0.000000 7.501049 6.332791 3.410779 2.194065 3.388057 1.101521 2.220100 4.540830 4.280509 5.370318 6.342665 8.638480 2.788676 2.421189 4.289798 3.843142 1.780824 0.000000 7.822723 6.883270 2.880728 2.832282 2.196008 2.204756 1.104932 4.334490 3.213511 5.447051 6.700247 9.131901 3.900758 2.920823 2.509574 3.101042 3.102984 2.491368 0.000000 8.092385 6.676857 3.420051 3.411006 2.187350 2.218233 1.101502 4.487364 4.317514 5.855028 6.814931 9.232601 4.238494 3.978540 2.738860 2.454563 2.472100 2.721862 1.780504 0.000000 3.907527 2.365573 2.143371 2.707013 2.754363 3.354765 3.744759 1.104201 3.454710 2.170287 2.555948 4.911709 2.425745 3.672342 3.505336 2.328126 3.113864 4.370903 4.579904 4.350053 0.000000 3.986158 3.222765 2.135277 3.491731 2.636231 4.274656 4.077147 1.104253 2.796996 2.188525 2.938267 5.157489 3.601843 4.191726 2.798335 2.460205 4.357136 5.324982 4.674771 4.732849 1.785613 0.000000 4.826218 5.114202 2.159213 2.745427 3.479182 4.080468 4.128605 2.822766 1.099644 2.718814 4.248370 6.312139 3.172561 2.405686 3.603670 4.245757 4.829330 4.646953 4.023757 5.201320 3.774372 3.288801 0.000000 6.363820 6.183798 2.150623 2.786596 2.673464 3.517308 3.007852 3.467197 1.100784 4.058860 5.559680 7.820648 3.700635 2.449079 2.561766 3.716641 4.448688 4.013815 2.570980 4.009947 4.273712 3.732243 1.796811 0.000000 5.300994 5.321484 2.154591 3.497488 2.809747 4.436226 3.899271 2.693358 1.101211 3.205919 4.607243 6.732882 4.103746 3.546710 2.432659 3.523959 5.084857 5.224770 3.856507 4.794663 3.721783 2.523800 1.800168 1.801737 0.000000 2.795579 3.000149 2.747529 2.831702 4.248168 4.285764 4.980706 2.205471 3.102261 1.108061 2.133593 4.148530 2.273967 3.066546 4.819339 4.462491 4.527584 4.943211 5.370989 5.939353 2.674782 3.101082 2.549305 4.014961 3.615461 0.000000 2.473865 3.279250 3.066346 3.917184 4.392785 5.292561 5.521840 2.218362 2.949787 1.101612 2.161866 3.949619 3.709033 4.147300 4.588683 4.592616 5.583781 6.107770 5.846763 6.448670 3.089374 2.465129 2.529820 4.028629 2.883815 1.777361 0.000000 2.134935 2.783240 6.516474 7.068434 7.478055 8.126727 8.645836 5.033778 7.057151 4.161642 2.742809 1.101600 6.344522 7.663792 7.866054 7.048585 7.840484 8.993593 9.347227 9.291210 4.954060 5.081851 6.770536 8.145690 6.917884 4.740897 4.324541 0.000000 2.063712 3.841622 7.027068 7.432762 8.244515 8.698906 9.326511 5.716863 7.296357 4.448909 3.307165 1.097337 6.671619 7.797649 8.621995 8.026822 8.575810 9.448408 9.883451 10.116202 5.847868 5.926574 6.749253 8.362565 7.238335 4.734205 4.390331 1.817101 0.000000 2.136282 2.771210 6.512057 6.663254 7.649165 7.759833 8.574190 5.196032 7.128319 4.127537 2.730141 1.101693 5.755279 7.174058 8.226550 7.307858 7.462951 8.468430 9.257043 9.278102 5.006015 5.609472 6.677871 8.157317 7.259801 4.284811 4.520778 1.803336 1.817482 0.000000 2.2275463 0.3808918 0.3620652 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5474 LenP2D= 18570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -557.715869619310 -557.803040292916 -0.087170673606 -557.871771300237 -0.068731007322 -557.393702009691 0.478069290547 -557.937530804134 -0.543828794443 -557.974925488441 -0.037394684307 -557.983435177676 -0.008509689235 -557.983839144896 -0.000403967220 -557.983848543695 -0.000009398799 -557.984193903209 -0.000345359514 -557.984194315995 -0.000000412786 -557.984194288475 0.000000027520 -557.984194357662 -0.000000069188 -557.984194360221 -0.000000002558 -557.984194360412 -0.000000000192 -557.984194360555 -0.000000000142 -557.984194360556 -0.000000000002 -557.984194361 17 5.559548278821e+02 -2.814829075397e+03 9.363070086392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36373560e+00 8.45826797e-01 -5.10906668e-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 8 8 7 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 1 -0.015815970 0.009791556 -0.013448392 0.007896609 -0.021213221 0.033678557 0.007029871 0.005805085 -0.002380317 -0.008072827 -0.004698343 -0.007582910 -0.002496368 0.000463700 0.007461851 -0.002858380 -0.009012624 -0.005090086 -0.012925656 0.001989734 0.004065240 0.006405807 -0.005601254 -0.003421411 -0.007749100 -0.000957529 -0.001044078 0.008729406 0.007091749 0.003922577 -0.015319345 0.012509377 -0.017269250 0.029018465 -0.004914127 0.001315466 0.007770384 0.003196543 -0.000569859 0.000731608 0.003338726 -0.002545298 0.001579495 0.003721531 0.002912641 0.003021984 -0.001559877 0.003033047 0.001222354 -0.006099715 0.000774287 -0.001203431 -0.002095002 -0.004625460 -0.005279792 0.003127344 -0.002107319 -0.003586145 -0.001180208 0.003716542 -0.000414342 -0.003790919 0.001819098 0.001004304 0.000685013 0.003845247 0.002739355 0.001879415 -0.001371147 -0.003649257 0.002393557 -0.000419099 0.002207564 0.003425649 0.002400968 -0.002897172 0.000075524 -0.007166575 0.000343789 0.005003326 -0.005074367 0.002189394 -0.000869800 0.006496116 -0.001280925 0.003102686 -0.005005697 0.001658322 -0.005607895 0.003679629 0.033678557 0.007615676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.996932334737 -557.996946056205 -0.000013721467 -557.996945631388 0.000000424817 -557.996946144429 -0.000000513041 -557.996946161959 -0.000000017530 -557.996946164813 -0.000000002855 -557.996946165178 -0.000000000364 -557.996946165180 -0.000000000002 -557.996946165 8 5.552388259544e+02 -2.792812148733e+03 9.259392840885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.927243 -18.883452 -14.278668 -10.155695 -10.106131 -10.105472 -10.105358 -10.101861 -10.065348 -10.057359 -10.055983 -10.050554 -1.130916 -1.080508 -1.053796 -0.903125 -0.867226 -0.842887 -0.816237 -0.778538 -0.739345 -0.704482 -0.693360 -0.639639 -0.633787 -0.621049 -0.588810 -0.588650 -0.567663 -0.562220 -0.547429 -0.545336 -0.529708 -0.521704 -0.516084 -0.507206 -0.493661 -0.486921 -0.478478 -0.475219 -0.470268 -0.469232 -0.449176 -0.448566 -0.416836 -0.375286 -0.352488 -0.169711 -0.129744 -0.103640 -0.093586 -0.090464 -0.081638 -0.069092 -0.061521 -0.056542 -0.040955 -0.030981 -0.027101 -0.013847 -0.011664 -0.004109 0.001164 0.008122 0.018036 0.026899 0.036480 0.043977 0.051468 0.057831 0.067049 0.071009 0.077811 0.080306 0.092669 0.098533 0.105029 0.120036 0.129514 0.134137 0.144605 0.146860 0.152365 0.159178 0.162622 0.175643 0.183811 0.197658 0.203455 0.205715 0.217742 0.227968 0.249658 0.266249 0.266673 0.283468 0.288240 0.297342 0.309951 0.322900 0.343141 0.352279 0.376910 0.386459 0.432090 0.520266 0.536806 0.576631 0.602516 0.637263 0.662018 0.677229 0.690114 0.721375 0.727391 0.730350 0.750810 0.760056 0.786826 0.813402 0.829605 0.836974 0.839255 0.886811 0.917927 0.930620 0.939136 0.951422 0.962281 0.968788 0.990530 1.006344 1.013696 1.038538 1.049902 1.067346 1.098391 1.124412 1.204009 1.215691 1.305795 1.429114 1.524557 1.594267 22.260443 22.317148 22.377949 22.396495 22.403959 22.417189 22.465826 22.504900 22.510490 31.306580 41.378461 41.419544 29.115852 29.117067 22.049911 15.957061 15.957339 15.957256 15.957548 15.955989 15.955145 15.957141 15.957179 15.958318 2.497721 1.743117 2.817903 1.403502 1.501426 1.439728 1.478603 1.620472 1.556202 1.387795 1.451196 1.137198 1.126009 1.822650 1.235594 1.094206 1.112024 1.303090 1.277220 1.265042 1.583925 1.677102 1.274248 1.338174 1.317149 1.271721 1.328907 1.469642 1.359059 1.332370 1.133661 1.515680 2.146052 2.282580 2.422640 2.258870 1.826098 1.823621 1.637239 1.614407 1.339617 1.815314 1.081190 1.207732 1.507136 1.188573 1.279297 1.534141 1.185445 1.260779 1.236679 1.221340 1.338821 1.366754 1.401578 1.475515 1.535738 1.535354 1.570004 1.348463 1.186561 1.401210 1.562637 1.424253 1.535849 1.357654 1.310085 1.186568 1.367685 1.520960 1.712259 1.601123 1.770984 1.591612 1.846089 1.846695 1.949028 1.621816 1.997790 1.698823 1.332134 1.959408 1.914875 1.878169 1.642840 1.976499 1.732007 1.962115 1.875767 2.023103 1.752791 3.247176 1.842042 2.326755 2.352878 2.677251 2.442231 2.544171 2.527167 2.686103 2.881595 2.699685 2.724925 2.927428 2.847786 2.878643 2.952593 3.010315 2.949461 3.009501 2.975061 2.672018 2.637288 2.586471 2.614420 2.537416 2.581206 2.596060 2.680264 2.651081 2.716485 2.741667 2.705885 2.695816 2.655577 2.747375 2.774473 2.912676 2.919466 4.328132 5.009457 5.362823 57.403956 57.404641 57.399772 57.406781 57.394588 57.401118 57.395195 57.372739 57.382334 80.069221 105.850037 105.841619 5.552388259544D+02 PT2270.400S 2017-06-17T14:28:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N 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 H -0.228468 -0.195417 -0.064332 -0.363976 -0.382646 -0.439707 -0.425016 -0.405378 -0.618731 -0.508689 0.232788 -0.515625 0.272228 0.281897 0.285412 0.283328 0.244923 0.292263 0.238403 0.293516 0.295551 0.296902 0.283479 0.274461 0.278211 0.259826 0.275215 0.251898 0.255569 0.252114 1.00000 -10.10547 -10.10536 -10.10186 -10.06535 -10.05736 -10.05598 -10.05055 -1.13092 -1.08051 -1.05380 -0.90313 -0.86723 -0.84289 -0.81624 -0.77854 -0.73934 -0.70448 -0.69336 -0.63964 -0.63379 -0.62105 -0.58881 -0.58865 -0.56766 -0.56222 -0.54743 -0.54534 -0.52971 -0.52170 -0.51608 -0.50721 -0.49366 -0.48692 -0.47848 -0.47522 -0.47027 -0.46923 -0.44918 -0.44857 -0.41684 -0.37529 -0.35249 -0.16971 -0.12974 -0.10364 -0.09359 -0.09046 -0.08164 -0.06909 -0.06152 -0.05654 -0.04096 -0.03098 -0.02710 -0.01385 -0.01166 -0.00411 0.00116 0.00812 0.01804 0.02690 0.03648 0.04398 0.05147 0.05783 0.06705 0.07101 0.07781 0.08031 0.09267 0.09853 0.10503 0.12004 0.12951 0.13414 0.14461 0.14686 0.15237 0.15918 0.16262 0.17564 0.18381 0.19766 0.20345 0.20572 0.21774 0.22797 0.24966 0.26625 0.26667 0.28347 0.28824 0.29734 0.30995 0.32290 0.34314 0.35228 0.37691 0.38646 0.43209 0.52027 0.53681 0.57663 0.60252 0.63726 0.66202 0.67723 0.69011 0.72138 0.72739 0.73035 0.75081 0.76006 0.78683 0.81340 0.82960 0.83697 0.83925 0.88681 0.91793 0.93062 0.93914 0.95142 0.96228 0.96879 0.99053 1.00634 1.01370 1.03854 1.04990 1.06735 1.09839 1.12441 1.20401 1.21569 1.30579 1.42911 1.52456 1.59427 22.26044 22.31715 22.37795 22.39649 22.40396 22.41719 22.46583 22.50490 22.51049 31.30658 41.37846 41.41954 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.92724 -18.88345 -14.27867 -10.15569 -10.10613 -10.10547 -10.10536 -10.10186 -10.06535 -10.05736 -10.05598 -10.05055 -1.13092 -1.08051 -1.05380 -0.90313 -0.86723 -0.84289 -0.81624 -0.77854 -0.73934 -0.70448 -0.69336 -0.63964 -0.63379 -0.62105 -0.58881 -0.58865 -0.56766 -0.56222 -0.54743 -0.54534 -0.52971 -0.52170 -0.51608 -0.50721 -0.49366 -0.48692 -0.47848 -0.47522 -0.47027 -0.46923 -0.44918 -0.44857 -0.41684 -0.37529 -0.35249 -0.16971 -0.12974 -0.10364 -0.09359 -0.09046 -0.08164 -0.06909 -0.06152 -0.05654 -0.04096 -0.03098 -0.02710 -0.01385 -0.01166 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13241 0.85927 0.95504 0.88616 0.97844 1.20189 1.23372 0.14400 0.40795 0.44834 1.13255 0.85913 0.97856 0.85941 1.30670 1.04384 1.02038 0.45122 0.23138 0.34577 1.15953 0.83075 0.83323 0.78602 0.99537 0.98639 0.98550 0.18083 0.14998 0.17972 1.17441 0.81411 0.74039 0.64626 0.94076 0.87340 0.78999 0.16347 0.14070 0.07182 1.17442 0.81409 0.74120 0.64635 0.81597 0.95853 0.82870 0.07478 0.22747 0.07453 1.17426 0.81428 0.72511 0.63802 0.86497 0.90366 0.90490 0.11509 0.10356 0.18020 1.17426 0.81427 0.72447 0.63764 0.89076 0.90678 0.87807 0.09271 0.17287 0.14331 1.17438 0.81411 0.73625 0.65443 0.72896 0.97762 0.90759 0.00447 0.23806 0.15225 1.17430 0.81423 0.73896 0.71962 0.98216 0.72076 0.97044 0.20465 0.04755 0.23386 1.17420 0.81416 0.72211 0.67970 0.85420 0.93559 0.91070 0.08889 0.18678 0.15127 1.17461 0.81400 0.80264 0.23742 0.84887 0.83914 0.75336 0.04339 0.08676 0.15233 1.17439 0.81430 0.75488 0.68557 0.71178 0.92630 0.98628 0.08376 0.16164 0.19271 0.51241 0.21051 0.51343 0.21419 0.51185 0.20874 0.51200 0.21057 0.51079 0.24096 0.50809 0.21104 0.51148 0.24742 0.50715 0.20696 0.50472 0.18381 0.51100 0.20925 0.50952 0.20718 0.50797 0.21912 0.50818 0.21963 0.50500 0.24029 0.50657 0.20693 0.50844 0.23498 0.51029 0.23479 0.50835 0.23598 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 O O N 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 H -0.247224 -0.228951 -0.087314 -0.355305 -0.356046 -0.424055 -0.435149 -0.388126 -0.606516 -0.517603 0.247486 -0.491609 0.277081 0.272381 0.279412 0.277426 0.248258 0.280870 0.241100 0.285887 0.311471 0.279750 0.283299 0.272912 0.272186 0.254707 0.286502 0.256583 0.254918 0.255671 1.00000 -2.14414576e+00 1.02735310e+00 -3.03455225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4499 2.6113 -0.7713 6.0922 -28.8448 -66.8414 -65.1142 0.0929 -1.7286 2.5941 24.7553 -13.2413 -11.5140 0.0929 -1.7286 2.5941 62.7296 13.5089 9.8975 -21.1325 -11.4307 -1.1031 -9.0801 0.2884 -0.1794 5.4818 -2279.6964 -436.3645 -277.8103 -5.8433 -14.2042 12.5642 6.3163 22.8562 4.6836 -593.8980 -547.4145 -118.3920 16.1516 -1.2728 5.5303 0 -557.9969462 6.386E-9 1.1E-5 18.404976,-9.8445641,-8.5604119,0.0690389,-1.285159,1.9286291 C01 [X(C9H18N1O2)] -2.1418367 1.0188922 -0.2182547 @ 0.000015475 0.000006053 0.000001180 -0.000001456 0.000014412 0.000004516 -0.000000214 -0.000020810 0.000014905 -0.000009071 0.000010249 -0.000003481 0.000014994 0.000006861 -0.000021041 -0.000010511 -0.000018843 0.000027637 0.000005354 0.000011584 -0.000029431 0.000005960 -0.000003480 0.000023048 -0.000014733 0.000023312 -0.000017394 -0.000018373 0.000014017 0.000004515 -0.000003335 -0.000028609 0.000025319 -0.000002692 0.000006368 -0.000010514 0.000005414 -0.000008188 0.000017042 0.000008949 -0.000011678 -0.000009358 -0.000001445 0.000013612 -0.000003320 0.000002579 0.000009114 -0.000003677 -0.000008419 0.000000615 0.000001683 -0.000002807 0.000005869 0.000002014 -0.000003567 -0.000006283 0.000000348 0.000000393 0.000000265 0.000003432 0.000002434 0.000004503 -0.000007588 0.000002761 0.000005802 -0.000013760 0.000007947 -0.000008025 -0.000002263 0.000003204 -0.000001500 -0.000012184 -0.000003469 0.000000980 -0.000010404 0.000003750 -0.000006065 -0.000008540 0.000000989 -0.000003085 -0.000006921 0.000000408 0.000000069 0.000008803 0.000000332 -0.000007779 0.000005760 -0.000000849 -0.000009341 0.000019677 154.10179999999997 AuxInfo=1/0/N:9,12,6,7,10,4,5,8,11,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.4,11.1/rA:30OO1N4CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s8;s1s2s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000089173 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 1 1 AuxInfo=1/0/N:9,12,6,7,10,4,5,8,11,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.4,11.1/rA:30OO1N4CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s8;s1s2s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7988.inp" -scrdir="/scratch/" chk=000089173-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000089173 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 16 16 14 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 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 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 1.0078250 0 0 2 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 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 (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| 0.000280 0.000061 0.098954 0.031626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.442897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.6370801483 156 360 156 47 47 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 30 30 30 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 0 154.10179999999997 AuxInfo=1/0/N:9,12,6,7,10,4,5,8,11,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.4,11.1/rA:30OO1N4CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s8;s1s2s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334451 0.000000 4.963372 4.230614 0.000000 5.433427 4.587232 1.569649 0.000000 6.203299 5.091197 1.563456 2.485617 0.000000 6.711610 5.454700 2.485092 1.542607 2.401271 0.000000 7.278539 6.081430 2.456278 2.431286 1.534075 1.546580 0.000000 3.679014 2.818990 1.539400 2.574737 2.528214 3.542805 3.709785 0.000000 5.294298 5.192493 1.524867 2.542284 2.521804 3.589127 3.296121 2.521824 0.000000 2.389510 2.470763 2.591927 3.214753 3.937760 4.535916 4.969007 1.537997 3.007918 0.000000 1.374647 1.252769 3.871850 4.342236 5.007305 5.492976 6.059807 2.499412 4.509647 1.535927 0.000000 1.495117 2.785706 6.291051 6.681680 7.429329 7.854988 8.498141 4.914682 6.749539 3.787556 2.442246 0.000000 4.756682 3.850963 2.185287 1.100062 3.264879 2.226467 3.371394 2.528940 3.228220 2.819575 3.676290 5.895240 0.000000 5.839786 5.372909 2.167335 1.101418 3.168301 2.204244 2.932190 3.319539 2.457572 3.651991 4.928611 7.163766 1.794239 0.000000 6.606147 5.718196 2.179783 3.374215 1.100886 3.397711 2.240810 3.045962 2.520298 4.381246 5.517622 7.873671 4.199991 3.851265 0.000000 6.052579 4.606415 2.160130 3.002938 1.102661 2.777647 2.187799 2.475339 3.375258 4.005401 4.770445 7.127151 3.498052 3.905284 1.797707 0.000000 6.661305 5.077674 2.996318 2.194273 2.785152 1.104164 2.193059 3.637628 4.344686 4.689073 5.364304 7.649460 2.433272 3.081685 3.863132 2.714787 0.000000 7.501049 6.332790 3.410778 2.194064 3.388057 1.101520 2.220099 4.540829 4.280509 5.370317 6.342665 8.638479 2.788676 2.421189 4.289797 3.843141 1.780823 0.000000 7.822723 6.883270 2.880727 2.832282 2.196009 2.204757 1.104932 4.334490 3.213510 5.447050 6.700247 9.131901 3.900759 2.920823 2.509574 3.101042 3.102983 2.491368 0.000000 8.092385 6.676857 3.420051 3.411006 2.187350 2.218233 1.101502 4.487364 4.317514 5.855027 6.814931 9.232601 4.238495 3.978540 2.738860 2.454563 2.472099 2.721862 1.780504 0.000000 3.907528 2.365573 2.143371 2.707013 2.754362 3.354764 3.744759 1.104201 3.454709 2.170287 2.555949 4.911709 2.425745 3.672342 3.505336 2.328126 3.113864 4.370902 4.579904 4.350053 0.000000 3.986158 3.222765 2.135277 3.491732 2.636231 4.274657 4.077148 1.104254 2.796996 2.188524 2.938267 5.157489 3.601844 4.191726 2.798336 2.460205 4.357137 5.324981 4.674771 4.732850 1.785613 0.000000 4.826218 5.114202 2.159214 2.745427 3.479181 4.080468 4.128605 2.822766 1.099644 2.718813 4.248370 6.312139 3.172561 2.405687 3.603671 4.245757 4.829330 4.646953 4.023757 5.201320 3.774372 3.288801 0.000000 6.363820 6.183798 2.150623 2.786596 2.673464 3.517308 3.007853 3.467197 1.100784 4.058859 5.559680 7.820648 3.700635 2.449079 2.561766 3.716640 4.448688 4.013815 2.570979 4.009948 4.273712 3.732244 1.796811 0.000000 5.300994 5.321484 2.154590 3.497488 2.809746 4.436226 3.899270 2.693358 1.101210 3.205918 4.607243 6.732882 4.103745 3.546710 2.432659 3.523958 5.084856 5.224769 3.856506 4.794663 3.721782 2.523800 1.800168 1.801736 0.000000 2.795580 3.000150 2.747530 2.831702 4.248168 4.285764 4.980706 2.205471 3.102261 1.108061 2.133593 4.148530 2.273967 3.066546 4.819339 4.462491 4.527584 4.943210 5.370989 5.939353 2.674783 3.101082 2.549305 4.014961 3.615461 0.000000 2.473866 3.279251 3.066346 3.917185 4.392784 5.292561 5.521840 2.218362 2.949786 1.101612 2.161866 3.949620 3.709033 4.147300 4.588683 4.592616 5.583781 6.107769 5.846762 6.448670 3.089374 2.465129 2.529819 4.028628 2.883815 1.777361 0.000000 2.134935 2.783240 6.516475 7.068435 7.478055 8.126728 8.645836 5.033778 7.057151 4.161642 2.742809 1.101600 6.344522 7.663793 7.866055 7.048586 7.840484 8.993593 9.347227 9.291210 4.954061 5.081851 6.770536 8.145690 6.917884 4.740897 4.324542 0.000000 2.063712 3.841622 7.027069 7.432763 8.244515 8.698906 9.326511 5.716863 7.296358 4.448910 3.307165 1.097337 6.671619 7.797649 8.621995 8.026822 8.575811 9.448408 9.883452 10.116202 5.847869 5.926574 6.749253 8.362565 7.238336 4.734206 4.390332 1.817101 0.000000 2.136282 2.771210 6.512058 6.663254 7.649165 7.759834 8.574190 5.196032 7.128319 4.127538 2.730142 1.101694 5.755279 7.174058 8.226551 7.307858 7.462951 8.468429 9.257043 9.278102 5.006016 5.609472 6.677871 8.157317 7.259802 4.284811 4.520779 1.803336 1.817482 0.000000 C9H18NO2(1+) 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 0 154.10179999999997 AuxInfo=1/0/N:9,12,6,7,10,4,5,8,11,3,2,1/E:(3,4)(6,7)/CRV:9.3,10.4,11.1/rA:30OO1N4CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s8;s1s2s10;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2275463 0.3808917 0.3620652 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= 5886 NPrTT= 29226 LenC2= 5474 LenP2D= 18570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.43D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -557.737656554607 -557.817394656560 -0.079738101954 -557.866429019164 -0.049034362603 -557.443676153708 0.422752865456 -557.961684042714 -0.518007889007 -557.983632973311 -0.021948930597 -557.996136091629 -0.012503118318 -557.996842453663 -0.000706362034 -557.996854368985 -0.000011915321 -557.996936464505 -0.000082095520 -557.996936364588 0.000000099917 -557.996936555946 -0.000000191357 -557.996936709112 -0.000000153167 -557.996936717005 -0.000000007893 -557.996936717338 -0.000000000333 -557.996936717363 -0.000000000024 -557.996936717362 0.000000000000 -557.996936717 17 5.552389264155e+02 -2.792812271267e+03 9.259393279863e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932013. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.02D+02 4.01D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.33D+01 1.31D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 8.76D-02 5.85D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 3.76D-05 8.47D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.98D-09 7.73D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.54D-13 3.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.652 -3.275 95.354 -2.109 1.889 87.014 173.656 -8.621 173.275 -4.695 13.698 146.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1154.900S 2017-06-17T14:33:36.000+02:00 -18.92724 -18.88345 -14.27866 -10.15569 -10.10613 -10.10547 -10.10535 -10.10186 -10.06535 -10.05736 -10.05598 -10.05055 -1.13092 -1.08051 -1.05380 -0.90313 -0.86723 -0.84288 -0.81624 -0.77854 -0.73934 -0.70448 -0.69336 -0.63964 -0.63379 -0.62105 -0.58881 -0.58865 -0.56766 -0.56222 -0.54743 -0.54534 -0.52971 -0.52170 -0.51608 -0.50721 -0.49366 -0.48692 -0.47848 -0.47522 -0.47027 -0.46923 -0.44918 -0.44857 -0.41684 -0.37529 -0.35249 -0.16971 -0.12974 -0.10364 -0.09358 -0.09046 -0.08164 -0.06909 -0.06152 -0.05654 -0.04095 -0.03098 -0.02710 -0.01385 -0.01166 -0.00411 0.00117 0.00812 0.01804 0.02690 0.03648 0.04398 0.05147 0.05783 0.06705 0.07101 0.07781 0.08031 0.09267 0.09854 0.10503 0.12004 0.12951 0.13414 0.14461 0.14686 0.15237 0.15918 0.16262 0.17565 0.18381 0.19766 0.20346 0.20572 0.21774 0.22797 0.24966 0.26626 0.26667 0.28347 0.28824 0.29734 0.30996 0.32290 0.34316 0.35228 0.37690 0.38646 0.43209 0.52028 0.53681 0.57664 0.60252 0.63727 0.66201 0.67723 0.69012 0.72137 0.72739 0.73035 0.75081 0.76006 0.78684 0.81340 0.82961 0.83697 0.83926 0.88681 0.91793 0.93062 0.93914 0.95142 0.96228 0.96879 0.99053 1.00634 1.01370 1.03854 1.04990 1.06735 1.09839 1.12441 1.20401 1.21569 1.30579 1.42911 1.52456 1.59427 22.26045 22.31715 22.37795 22.39650 22.40396 22.41719 22.46583 22.50490 22.51049 31.30659 41.37846 41.41955 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 O O N 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 H -0.247221 -0.228949 -0.087277 -0.355196 -0.356027 -0.424159 -0.435093 -0.388182 -0.606517 -0.517595 0.247473 -0.491602 0.277055 0.272363 0.279393 0.277414 0.248274 0.280879 0.241086 0.285877 0.311477 0.279763 0.283296 0.272909 0.272186 0.254703 0.286506 0.256582 0.254916 0.255669 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.247221 -0.228949 -0.087277 0.194221 0.200780 0.104994 0.091870 0.203057 0.221873 0.023614 0.247473 0.275565 1.00000 2.14979458e+00 1.00522502e+00 2.03334550e-01 1.30651512e+02 -3.27519167e+00 9.53536522e+01 -2.10864976e+00 1.88941940e+00 8.70137196e+01 -26.5096 -8.3906 -5.2602 0.0004 0.0006 0.0007 22.7839 31.0830 47.7337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3833 30.4858 47.2086 67.5574 94.4865 148.4125 182.8266 220.4714 234.4463 260.6092 292.7351 316.5646 345.0327 388.0607 440.2848 467.5924 553.7958 571.5271 589.7204 666.3987 711.4594 786.3685 816.2965 829.4911 837.3910 896.7984 917.7069 921.6929 927.4687 943.8158 989.7332 995.2561 1050.4016 1065.7270 1077.4861 1103.2613 1114.6855 1146.2880 1150.3732 1154.9678 1169.3758 1182.6808 1224.1875 1225.8649 1250.5817 1261.6805 1300.4334 1309.5508 1324.6900 1326.9758 1335.3276 1341.5357 1387.8262 1425.3865 1434.4348 1454.6398 1455.1001 1458.9083 1466.6599 1472.9295 1473.6128 1476.1328 1482.5471 1484.8322 1492.9999 1638.8183 3000.6770 3019.9835 3021.2730 3023.2863 3025.2357 3031.6503 3043.2075 3050.6218 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