Gaussian 09 GINC-KIMIK2035 CBGUSER 000176699 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15679999999986 0 1 AuxInfo=1/0/N:16,14,13,17,20,19,18,11,10,9,12,8,15,7,6,5,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:41OO1OO1NNN2C3CC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s6s8;s7s8;s2s5;s9;s10;s1s4s9;s11;s6;s3s12;s1;s3;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10478.inp" -scrdir="/scratch/" chk=000176699.chk nprocshared=4 mem=7GB #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 000176699 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 16 16 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 19 20 20 20 15 19 12 18 20 15 8 9 12 7 10 17 11 10 11 13 15 21 14 16 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.3625 1.4316 1.2345 1.4117 1.4247 1.2269 1.4621 1.4406 1.4251 1.344 1.364 1.4449 1.3357 1.3228 1.3542 1.5207 1.5214 1.097 1.4759 1.4735 1.518 1.0954 1.0979 1.0927 1.0942 1.0946 1.0948 1.0944 1.0954 1.0948 1.0927 1.0933 1.0927 1.0945 1.0941 1.0932 1.0942 1.0942 1.0943 1.0932 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 18 8 8 9 7 7 10 6 5 5 10 5 5 5 13 13 15 6 6 8 7 7 8 2 2 5 9 9 9 22 22 23 10 10 10 25 25 26 1 1 4 11 11 11 28 28 29 6 6 6 31 31 32 3 3 3 12 12 34 1 1 1 36 36 37 3 3 3 39 39 40 1 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 9 12 12 10 17 17 11 10 11 11 13 15 21 15 21 21 8 14 14 8 16 16 5 18 18 22 23 24 23 24 24 25 26 27 26 27 27 4 9 9 28 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 115.7725 111.8837 118.3701 118.3645 123.2654 113.8254 119.2003 126.9743 103.1239 123.555 125.9937 110.4512 110.0488 112.0084 108.8344 110.3601 108.8647 106.6096 102.7983 122.7107 134.491 109.8011 119.4268 130.7721 126.4442 117.415 116.0988 114.0507 109.4014 112.0617 105.4939 109.6846 105.6005 111.2987 110.5021 111.5043 107.9655 106.9566 108.4592 125.1118 112.2574 122.6294 111.9505 110.6097 110.6595 107.2781 108.1844 108.0031 108.8307 109.4495 108.1979 109.4667 110.8405 110.024 109.6851 109.0159 108.7126 109.2426 109.5003 110.6688 108.09 110.2219 110.2397 108.7179 108.7458 110.7569 110.4356 108.296 110.4435 108.6938 110.2218 108.6902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 20 20 20 18 18 18 9 9 12 12 8 8 8 12 12 12 8 8 9 9 10 17 7 7 17 17 7 7 7 10 10 10 6 6 5 5 11 11 5 5 10 10 5 5 5 15 15 15 21 21 21 5 5 13 13 21 21 6 6 6 8 8 8 7 7 7 8 8 8 2 2 2 5 5 5 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 19 19 19 18 18 18 20 20 20 8 8 8 8 9 9 9 9 9 9 12 12 12 12 7 7 10 10 10 10 17 17 17 17 17 17 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 4 9 36 37 38 12 34 35 39 40 41 10 11 10 11 13 15 21 13 15 21 2 18 2 18 11 11 8 14 8 14 31 32 33 31 32 33 8 16 6 14 6 14 7 16 7 16 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 25 26 27 25 26 27 28 29 30 28 29 30 3 34 35 3 34 35 0.0097 -179.5791 179.8203 61.1283 -61.4437 -179.9949 60.4325 -60.2922 -61.0311 -179.9418 61.1473 -89.9804 90.0043 90.0156 -89.9997 -30.2045 92.9554 -149.4231 149.7997 -87.0404 30.5811 -179.9963 2.4379 -0.0005 -177.5663 0.0215 179.9682 -0.0299 -179.9901 -179.9718 0.0681 -131.721 -12.1278 107.7625 48.218 167.8112 -72.2984 -0.004 -179.9795 -179.9872 -0.0343 0.026 179.9789 179.9989 -0.0293 -0.0147 179.9571 65.1079 -177.0318 -60.2638 -59.0121 58.8482 175.6162 -175.692 -57.8317 58.9363 56.0628 -123.5378 179.0468 -0.5538 -62.8803 117.5191 162.0431 -78.0084 42.6993 -17.9024 102.046 -137.2462 -169.7229 -50.1401 69.5096 10.3075 129.8903 -110.4601 -0.4625 118.9712 -119.6821 177.3318 -63.2345 58.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 203 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12005 LenP2D= 38392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00083 0.00124 0.00232 0.00363 0.00851 0.01076 0.01119 0.01149 0.01366 0.01495 0.01651 0.01662 0.01809 0.01914 0.02138 0.02306 0.02866 0.03368 0.03974 0.04336 0.04387 0.04908 0.05540 0.05642 0.05834 0.06391 0.06927 0.07257 0.07393 0.07422 0.07502 0.07590 0.07611 0.07888 0.10018 0.10291 0.10593 0.10678 0.11443 0.13629 0.15481 0.15818 0.15921 0.15953 0.15967 0.15991 0.15996 0.16000 0.16004 0.16006 0.16008 0.16026 0.16046 0.16071 0.16131 0.16161 0.16276 0.16403 0.19097 0.20336 0.22066 0.22538 0.23892 0.24840 0.24882 0.24989 0.25018 0.25027 0.25076 0.25478 0.25670 0.27248 0.28403 0.29032 0.29603 0.30741 0.32146 0.33051 0.33882 0.34060 0.34155 0.34205 0.34226 0.34268 0.34287 0.34296 0.34319 0.34319 0.34331 0.34360 0.34378 0.34421 0.34442 0.34450 0.34497 0.34507 0.34521 0.34714 0.34987 0.35597 0.35911 0.37515 0.39181 0.39862 0.40804 0.41669 0.42494 0.43605 0.46211 0.50128 0.51824 0.53380 0.54249 0.62667 0.88763 0.91504 RFO step: Lambda=-9.89741208D-08. 1 2 3 0.00138095 0.00000111 0.00000000 0.00000099 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.63833 2.80279 2.37834 2.74055 2.76268 2.36628 2.70552 2.82768 2.66928 2.64857 2.60989 2.76340 2.58399 2.67235 2.71823 2.90341 2.90483 2.09034 2.83278 2.84095 2.90870 2.08392 2.08646 2.08425 2.08411 2.09166 2.08969 2.08825 2.08318 2.08861 2.08648 2.07789 2.08882 2.10555 2.10410 2.07607 2.08552 2.08419 2.10115 2.08014 2.10082 2.02316 1.94289 2.09986 2.13183 2.04895 1.96851 2.07561 2.23902 1.82753 2.20058 2.22549 1.85711 1.97371 1.91887 1.81732 1.93205 1.93590 1.88085 1.84323 2.15887 2.28106 1.92834 2.09765 2.25718 2.13480 2.15378 1.99460 1.94402 1.91915 1.91453 1.87997 1.91295 1.89225 1.90866 1.94669 1.95450 1.88149 1.88845 1.88170 2.14466 1.92959 2.20892 1.94771 1.91675 1.94507 1.89899 1.86976 1.88353 1.93691 1.87020 1.94469 1.90691 1.90114 1.90332 1.89184 1.94267 1.94021 1.90862 1.91567 1.86471 1.82724 1.92824 1.92294 1.94047 1.94172 1.90261 1.95096 1.84836 1.94991 1.90854 1.89612 1.90908 -0.01782 3.11955 -3.09008 1.10255 -1.00078 -3.11947 1.06400 -1.01254 -1.06700 3.13916 1.06204 -1.53562 1.60850 1.68468 -1.45439 -0.98793 1.18134 -3.09098 2.07861 -2.03530 -0.02444 3.05406 -0.08962 -0.01101 3.12850 -0.01033 3.14123 0.00880 -3.12641 3.13928 0.00407 -2.17435 -0.09373 1.98697 0.97895 3.05957 -1.14291 0.00760 -3.13928 3.14003 -0.00857 -0.00365 3.13093 3.13686 0.00118 -0.00260 -3.13829 1.11126 -3.08920 -1.00975 -1.05080 1.03193 3.11138 -3.13782 -1.05509 1.02436 1.34776 -1.79825 -2.74223 0.39495 -0.62242 2.51476 2.93874 -1.26497 0.84567 -0.19475 1.88473 -2.28782 -2.42551 -0.31815 1.76811 0.70968 2.81704 -1.37988 0.01789 2.13868 -2.10419 -3.12159 -1.00080 1.03951 0.00000 -0.00005 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00007 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00023 0.00043 0.00045 0.00040 0.00067 0.00063 0.00050 0.00045 -0.00006 0.00016 0.00006 0.00021 -0.00018 -0.00004 -0.00156 -0.00153 -0.00155 -0.00130 -0.00127 -0.00129 0.00003 -0.00017 0.00000 -0.00016 -0.00004 -0.00020 -0.00004 0.00018 0.00000 0.00023 -0.00091 -0.00097 -0.00078 -0.00097 -0.00103 -0.00083 -0.00090 -0.00095 -0.00076 -0.00111 -0.00130 -0.00109 -0.00128 -0.00111 -0.00130 0.00074 0.00080 0.00084 0.00092 0.00098 0.00102 -0.00057 -0.00047 -0.00053 -0.00081 -0.00072 -0.00077 -0.00164 -0.00164 -0.00165 -0.00159 -0.00159 -0.00161 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00006 -0.00003 0.00003 0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00005 -0.00003 0.00002 0.00001 0.00002 0.00006 -0.00009 0.00002 -0.00002 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-0.00169 -0.00145 -0.00171 0.00088 0.00094 0.00099 0.00110 0.00116 0.00121 -0.00138 -0.00134 -0.00139 -0.00157 -0.00154 -0.00158 -0.00109 -0.00104 -0.00107 -0.00113 -0.00109 -0.00112 2.63833 2.80281 2.37835 2.74054 2.76267 2.36629 2.70550 2.82762 2.66925 2.64860 2.60993 2.76337 2.58400 2.67233 2.71823 2.90346 2.90487 2.09036 2.83277 2.84092 2.90868 2.08393 2.08642 2.08426 2.08410 2.09165 2.08970 2.08827 2.08318 2.08863 2.08647 2.07789 2.08884 2.10556 2.10409 2.07605 2.08554 2.08417 2.10115 2.08013 2.10083 2.02314 1.94289 2.09986 2.13179 2.04900 1.96849 2.07562 2.23902 1.82754 2.20064 2.22541 1.85713 1.97369 1.91894 1.81734 1.93202 1.93593 1.88078 1.84323 2.15877 2.28116 1.92832 2.09775 2.25709 2.13486 2.15379 1.99453 1.94404 1.91910 1.91456 1.87995 1.91286 1.89235 1.90865 1.94675 1.95445 1.88152 1.88839 1.88173 2.14464 1.92964 2.20889 1.94762 1.91682 1.94515 1.89904 1.86978 1.88342 1.93688 1.87023 1.94473 1.90693 1.90112 1.90328 1.89187 1.94270 1.94021 1.90859 1.91562 1.86472 1.82724 1.92816 1.92303 1.94036 1.94185 1.90259 1.95097 1.84836 1.94992 1.90854 1.89610 1.90909 -0.01776 3.11935 -3.08634 1.10647 -0.99684 -3.11925 1.06421 -1.01236 -1.06713 3.13901 1.06189 -1.53511 1.60889 1.68497 -1.45422 -0.98734 1.18194 -3.09043 2.07941 -2.03450 -0.02368 3.05453 -0.08910 -0.01075 3.12880 -0.01042 3.14147 0.00895 -3.12608 3.13906 0.00402 -2.17609 -0.09545 1.98525 0.97760 3.05824 -1.14425 0.00759 -3.13944 3.13979 -0.00901 -0.00379 3.13060 3.13705 0.00155 -0.00251 -3.13802 1.11040 -3.09012 -1.01054 -1.05172 1.03095 3.11053 -3.13865 -1.05598 1.02360 1.34632 -1.79995 -2.74365 0.39326 -0.62387 2.51304 2.93961 -1.26403 0.84665 -0.19365 1.88589 -2.28661 -2.42689 -0.31950 1.76672 0.70811 2.81550 -1.38146 0.01680 2.13764 -2.10526 -3.12272 -1.00189 1.03840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.006857 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.032495e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 19 20 20 20 15 19 12 18 20 15 8 9 12 7 10 17 11 10 11 13 15 21 14 16 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.3961 1.4832 1.2586 1.4502 1.4619 1.2522 1.4317 1.4963 1.4125 1.4016 1.3811 1.4623 1.3674 1.4141 1.4384 1.5364 1.5372 1.1062 1.499 1.5034 1.5392 1.1028 1.1041 1.1029 1.1029 1.1069 1.1058 1.1051 1.1024 1.1052 1.1041 1.0996 1.1054 1.1142 1.1134 1.0986 1.1036 1.1029 1.1119 1.1008 1.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 18 8 8 9 7 7 10 6 5 5 10 5 5 5 13 13 15 6 6 8 7 7 8 2 2 5 9 9 9 22 22 23 10 10 10 25 25 26 1 1 4 11 11 11 28 28 29 6 6 6 31 31 32 3 3 3 12 12 34 1 1 1 36 36 37 3 3 3 39 39 40 1 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 9 12 12 10 17 17 11 10 11 11 13 15 21 15 21 21 8 14 14 8 16 16 5 18 18 22 23 24 23 24 24 25 26 27 26 27 27 4 9 9 28 29 30 29 30 30 31 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 115.9185 111.3191 120.313 122.1448 117.3961 112.7875 118.9234 128.2861 104.7096 126.0839 127.5114 106.4046 113.0854 109.9429 104.1246 110.6983 110.9187 107.7647 105.6095 123.6939 130.6953 110.4856 120.1865 129.327 122.3152 123.4023 114.2824 111.3842 109.959 109.6942 107.7146 109.6037 108.4178 109.3584 111.5371 111.9846 107.8016 108.1999 107.8135 122.8801 110.5576 126.5619 111.5958 109.8219 111.4445 108.804 107.1293 107.9182 110.9765 107.1544 111.4223 109.258 108.9273 109.0525 108.3942 111.3066 111.166 109.3557 109.76 106.8399 104.6933 110.4802 110.1764 111.181 111.2522 109.0116 111.7819 105.9031 111.7219 109.3511 108.6396 109.3824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 20 20 20 18 18 18 9 9 12 12 8 8 8 12 12 12 8 8 9 9 10 17 7 7 17 17 7 7 7 10 10 10 6 6 5 5 11 11 5 5 10 10 5 5 5 15 15 15 21 21 21 5 5 13 13 21 21 6 6 6 8 8 8 7 7 7 8 8 8 2 2 2 5 5 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 15 15 19 19 19 18 18 18 20 20 20 8 8 8 8 9 9 9 9 9 9 12 12 12 12 7 7 10 10 10 10 17 17 17 17 17 17 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 4 9 36 37 38 12 34 35 39 40 41 10 11 10 11 13 15 21 13 15 21 2 18 2 18 11 11 8 14 8 14 31 32 33 31 32 33 8 16 6 14 6 14 7 16 7 16 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 25 26 27 25 26 27 28 29 30 28 29 30 3 34 35 3 34 -1.0209 178.7371 -177.0487 63.1713 -57.3405 -178.7324 60.9628 -58.0142 -61.1345 179.8604 60.8504 -87.9844 92.1601 96.5252 -83.3302 -56.604 67.686 -177.1002 119.0957 -116.6143 -1.4005 174.9848 -5.1348 -0.6306 179.2498 -0.5918 179.9794 0.5043 -179.1298 179.8674 0.2332 -124.5813 -5.3705 113.845 56.0896 175.3004 -65.4841 0.4352 -179.8677 179.9102 -0.4912 -0.2093 179.3893 179.729 0.0675 -0.1492 -179.8107 63.6704 -176.9983 -57.8543 -60.2062 59.1251 178.2691 -179.7836 -60.4523 58.6917 77.2207 -103.0323 -157.118 22.629 -35.6621 144.0849 168.3771 -72.4777 48.4531 -11.1582 107.9871 -131.0822 -138.9715 -18.2288 101.3053 40.6617 161.4043 -79.0615 1.025 122.5372 -120.5612 -178.854 -57.3418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:16,14,13,17,20,19,18,11,10,9,12,8,15,7,6,5,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:41OO1OO1NNN2C3CC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s6s8;s7s8;s2s5;s9;s10;s1s4s9;s11;s6;s3s12;s1;s3;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073516 0.000000 5.110435 2.572570 0.000000 2.298908 4.796804 6.755816 0.000000 2.852406 2.375934 3.697248 3.433703 0.000000 5.488779 5.588945 5.513692 5.140344 3.523531 0.000000 6.053879 5.670476 5.552363 5.668495 3.613793 1.344009 0.000000 3.924757 3.651977 4.191425 3.978562 1.462129 2.099900 2.200775 0.000000 2.396157 2.956187 4.915717 2.415173 1.440598 4.386306 4.470167 2.492963 0.000000 4.151490 4.472434 4.752655 4.072116 2.454697 1.364016 2.268917 1.322756 3.332054 0.000000 5.191352 4.530044 4.737036 5.008328 2.509766 2.098974 1.335704 1.354188 3.386108 2.198927 0.000000 3.136500 1.234546 2.396024 4.472875 1.425053 4.375215 4.459193 2.479588 2.521554 3.320663 3.374471 0.000000 3.715578 4.327139 6.037366 2.740336 2.426942 4.257493 4.101117 2.752677 1.520738 3.580831 3.149370 3.732338 0.000000 3.759026 4.781348 5.154155 3.854611 3.169585 2.492939 3.663592 2.581544 3.834728 1.475928 3.660685 3.825312 4.360440 0.000000 1.362543 3.571743 5.607374 1.226932 2.456152 4.876145 5.324357 3.339394 1.521408 3.663745 4.474635 3.321649 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6.133388 0.000000 7.167340 5.740695 5.695865 6.413616 4.284088 3.933119 2.592647 3.504015 5.103499 4.385329 2.144590 4.789448 4.631273 5.874932 6.160071 1.102369 5.025022 4.613842 8.366327 6.089609 5.785861 4.209500 5.622118 4.154185 6.242599 6.440871 6.371868 1.794902 0.000000 6.144866 5.081521 5.883873 5.211576 3.546274 4.195162 3.109020 3.131917 3.878282 4.260344 2.167167 4.321360 3.045415 5.655443 4.995778 1.105243 5.469821 4.736494 7.374393 6.661441 4.568312 2.668163 3.940849 2.536677 5.870062 6.049303 6.417864 1.778243 1.785069 0.000000 6.202800 7.526163 7.584685 5.114573 5.358735 2.124493 3.229832 4.109019 5.990085 2.890153 4.219676 6.372036 6.301666 3.089218 5.554767 5.599447 1.104118 6.231831 6.395800 7.923180 6.999893 5.509691 7.046520 6.908441 4.187597 2.882634 3.052687 6.378177 5.801139 5.982987 0.000000 7.272967 7.795524 7.479070 6.204617 5.672030 2.072671 2.473067 4.254823 6.528467 3.395786 3.794456 6.559542 6.637995 4.171901 6.495835 4.929239 1.099571 6.157383 7.743603 7.612056 7.532782 5.805854 7.517900 6.989251 5.206160 4.323146 4.085677 5.771516 4.801370 5.451576 1.796935 0.000000 6.681189 7.289754 6.717059 6.128249 5.401075 2.130952 3.171081 4.134791 6.411070 2.952327 4.191340 6.074049 6.927677 3.209820 6.231571 5.548076 1.105357 5.511125 7.035644 6.761643 7.299853 6.292432 7.830335 7.349854 4.214148 3.558073 2.712667 6.147651 5.620825 6.228579 1.797954 1.795655 0.000000 4.675371 3.188134 2.125778 5.567697 2.738448 3.818761 4.140538 2.745305 4.154869 2.996372 3.554985 2.178868 5.245552 3.343253 4.716071 4.402807 4.865984 1.114210 5.713065 2.693666 4.397716 5.402923 6.211990 5.296114 3.026187 4.424405 3.451305 4.066297 5.009518 5.230886 5.517091 5.580149 4.680416 0.000000 5.525998 3.182121 2.123447 6.033803 2.760685 4.034918 3.719808 2.710404 4.180276 3.561136 2.861395 2.183521 4.835358 4.490179 5.209408 3.128814 5.273264 1.113442 6.785211 2.667805 4.428052 4.998118 5.882826 4.537834 4.341493 5.479195 4.784036 2.545013 3.643914 4.048067 6.074248 5.699122 5.312206 1.788861 0.000000 2.057505 5.239252 6.887527 3.801880 4.959084 6.772635 7.668894 5.678283 4.466759 5.472619 7.083383 5.298938 5.737524 4.469658 3.316346 8.099202 7.497215 6.264321 1.098606 8.020455 4.385624 6.111059 5.763153 6.575618 3.605927 4.299314 5.078411 8.062206 9.095247 8.168412 7.178325 8.516497 7.637162 5.917612 7.128760 0.000000 2.136156 5.613891 7.042993 2.762152 4.542214 5.457207 6.478472 4.826646 4.171943 4.308711 6.141593 5.274109 5.264667 3.222806 2.760800 7.331221 6.006267 6.103481 1.103609 8.067798 4.543994 5.309527 5.415993 6.225982 2.721677 2.723614 3.897094 7.527691 8.241096 7.399418 5.543051 7.011592 6.236087 5.598528 6.779031 1.816873 0.000000 2.131809 5.784304 7.765764 2.692628 5.020665 6.643871 7.437131 5.620055 4.128369 5.475818 6.878707 5.753591 5.010484 4.709522 2.713907 7.824614 7.370638 6.908089 1.102905 8.978367 4.265334 5.257144 4.798178 6.000293 4.123426 4.227410 5.542903 7.957465 8.827946 7.670639 6.904931 8.289521 7.754959 6.656883 7.581499 1.817065 1.796487 0.000000 6.898552 4.689833 2.140078 8.055335 5.096858 5.869447 6.038934 5.145215 6.479050 5.347700 5.605698 4.121828 7.530139 5.583093 7.136780 6.123880 6.649265 2.704264 7.862883 1.111879 6.493276 7.765502 8.494085 7.372142 5.272905 6.686196 5.331526 5.562620 6.451102 7.092850 7.450660 7.219006 6.164017 2.514170 3.060375 7.829461 7.778265 8.874151 0.000000 7.577387 4.636800 2.056907 8.909223 5.734396 7.235895 7.189527 6.104760 6.967371 6.630515 6.503086 4.481817 7.946571 6.967107 7.853281 6.668978 8.188206 3.324777 8.681835 1.100760 6.732826 8.374338 8.840159 7.596940 6.498634 8.051643 6.890758 5.858742 7.025542 7.554323 8.996506 8.707465 7.819412 3.677577 3.657882 8.566718 8.804070 9.635710 1.805284 0.000000 7.481998 4.660392 2.139207 8.364505 5.090128 6.016278 5.759014 5.116545 6.470201 5.682133 5.185055 4.105186 7.222044 6.337943 7.450786 5.267662 6.963580 2.701045 8.657218 1.111708 6.485281 7.465039 8.225446 6.817091 6.120617 7.424638 6.286688 4.551375 5.449575 6.250961 7.879428 7.322865 6.674620 3.094788 2.482474 8.765927 8.655541 9.567925 1.806187 1.805493 0.000000 0.3384066 0.2950936 0.2242458 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= 237 237 238 238 238 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11940 LenP2D= 37971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.10D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -971.379887582825 -971.238719673903 0.141167908922 -971.661316204923 -0.422596531019 -971.693339970781 -0.032023765859 -971.821062185547 -0.127722214765 -971.829954038773 -0.008891853227 -971.831554244285 -0.001600205512 -971.831749710269 -0.000195465984 -971.831792336307 -0.000042626038 -971.831795220906 -0.000002884600 -971.831828990928 -0.000033770021 -971.831829202688 -0.000000211760 -971.831829227353 -0.000000024665 -971.831829376306 -0.000000148953 -971.831829394862 -0.000000018556 -971.831829396269 -0.000000001407 -971.831829396389 -0.000000000120 -971.831829396381 0.000000000008 -971.831829396 18 9.690819700035e+02 -5.745423375508e+03 2.067391600415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89734628e-01 -1.10207903e+00 1.45915381e+00 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 8 8 8 8 7 7 7 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 1 1 1 1 0.010998184 0.017185043 -0.005749142 -0.035173644 0.008035620 -0.015127425 -0.023181591 0.022418160 -0.006692507 -0.020739729 -0.035661599 0.011799205 0.037515732 0.021162676 0.018482047 0.010850217 -0.027917962 0.036830671 0.030572702 -0.013190210 -0.012698507 -0.089271873 0.078248412 -0.046283641 -0.005780371 -0.001802709 -0.011629001 0.009917628 -0.031358553 0.065700663 0.036132538 0.000343155 -0.049828834 0.011026552 -0.014238572 -0.002124328 -0.012360231 -0.011798250 -0.012905458 -0.004623510 0.002445615 0.004374734 0.017046948 0.012136727 -0.014201605 0.001608012 0.007403408 -0.011067856 -0.000896968 0.000158871 0.003093677 0.006163016 -0.012663346 0.002146286 -0.015880712 0.001196402 0.017191843 0.004170744 0.005589967 0.002015388 -0.002021116 0.008334575 -0.002715167 0.002500576 0.000077025 0.003985299 -0.005179173 -0.001247744 -0.000627318 0.005676093 0.003852014 -0.001234071 -0.004258557 0.003841901 -0.002436760 -0.005253564 -0.005831554 0.003201533 0.003138543 -0.000743845 0.005984424 -0.004636979 0.003599651 -0.001657691 0.005907838 0.000258615 -0.001382808 0.000389161 -0.004166989 -0.005669570 -0.001487483 -0.005478831 0.006970610 0.002479263 -0.000340454 -0.002552264 0.005257928 -0.001136917 0.010238901 0.006414704 -0.010733051 0.009046348 0.010808042 -0.010205427 -0.003555016 0.002330630 0.006261348 -0.000977663 -0.001044749 -0.007372372 0.003852529 -0.005092065 -0.005599388 -0.000431746 0.006410267 -0.003807900 0.010835843 -0.002690053 0.005085912 -0.000617042 0.012257050 -0.002339423 -0.003584582 0.089271873 0.018122587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -971.875151017120 -971.875383561253 -0.000232544133 -971.875365522839 0.000018038415 -971.875363751001 0.000001771838 -971.875366210345 -0.000002459345 -971.875366242814 -0.000000032469 -971.875366299014 -0.000000056200 -971.875366311429 -0.000000012415 -971.875366311732 -0.000000000303 -971.875366311772 -0.000000000040 -971.875366311799 -0.000000000026 -971.875366312 11 9.673740929784e+02 -5.675732377931e+03 2.033658800749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85923 0.95301 0.90156 1.14186 1.18751 1.07994 0.34710 0.38795 0.26897 1.13253 0.85916 0.97657 0.85951 1.12773 1.20346 1.04261 0.31749 0.34655 0.35853 1.13242 0.85932 0.94968 0.91482 1.10925 0.98475 1.30990 0.31597 0.22082 0.44757 1.13253 0.85913 0.97615 0.85785 1.11804 1.05799 1.19921 0.40510 0.21702 0.41170 1.15918 0.83097 0.81017 0.77495 0.96993 0.94989 1.16021 0.13868 0.07014 0.38591 1.15926 0.83098 0.83368 0.71505 1.01609 1.07650 0.95788 0.18803 0.27572 0.10458 1.16007 0.82996 0.90888 0.81963 1.03739 0.98111 0.80073 0.27555 0.27005 0.00887 1.17420 0.81401 0.73942 0.43282 0.86112 0.87296 0.89357 0.05572 0.15078 0.02749 1.17432 0.81398 0.73051 0.61742 0.80154 0.94752 0.85750 0.08636 0.07619 0.04887 1.17435 0.81407 0.75980 0.29212 0.81946 0.82498 0.92786 -0.01253 0.08383 -0.05739 1.17438 0.81400 0.76617 0.33728 0.85354 0.81910 0.89732 0.11629 0.14871 -0.06500 1.17456 0.81402 0.79011 0.26239 0.87076 0.83707 0.76361 0.08387 0.11165 0.14950 1.17421 0.81431 0.72399 0.71037 0.93242 0.91243 0.87524 0.21884 0.17776 0.16574 1.17414 0.81433 0.72057 0.72670 0.91711 0.94347 0.88956 0.18929 0.24124 0.16735 1.17468 0.81383 0.80826 0.26979 0.77064 0.84196 0.80998 0.12699 0.05230 0.08630 1.17416 0.81434 0.72287 0.71635 0.93870 0.92876 0.87493 0.22348 0.21409 0.16808 1.17422 0.81441 0.73804 0.69572 0.93952 0.89270 0.87028 0.18978 0.16282 0.13680 1.17435 0.81406 0.73958 0.65127 0.92246 0.73703 0.94882 0.15079 0.02748 0.18623 1.17436 0.81429 0.75046 0.67947 0.87214 0.94565 0.81284 0.15514 0.17889 0.12927 1.17437 0.81432 0.74798 0.66125 0.77968 0.93608 0.91433 0.10009 0.20108 0.17221 0.50094 0.21130 0.50818 0.24913 0.50862 0.26157 0.51041 0.26059 0.50633 0.22631 0.50538 0.24469 0.50789 0.26520 0.50846 0.26278 0.50681 0.24902 0.50881 0.24459 0.51008 0.25532 0.50606 0.22751 0.51041 0.25970 0.50950 0.27211 0.50969 0.26675 0.51258 0.24653 0.51133 0.25543 0.50934 0.24476 0.51249 0.29062 0.51353 0.24463 0.51223 0.28743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N 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 H H H H -0.259553 -0.224127 -0.244500 -0.234729 -0.250029 -0.157771 -0.092231 -0.022097 -0.154212 0.373452 0.138219 0.142457 -0.705306 -0.783750 0.245273 -0.775751 -0.614296 -0.352068 -0.512514 -0.501394 0.287754 0.242686 0.229812 0.228997 0.267353 0.249926 0.226913 0.228762 0.244162 0.246598 0.234595 0.266425 0.229891 0.218391 0.223562 0.240894 0.233241 0.245899 0.196884 0.241844 0.200338 0.00000 6.99853594e-01 -1.01552148e+00 1.72604638e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7789 -2.5812 4.3872 5.3920 -110.3779 -135.5174 -103.4511 8.9925 -0.6492 -0.2683 6.0708 -19.0686 12.9977 8.9925 -0.6492 -0.2683 -67.4489 -13.0293 6.5373 54.6186 23.6479 31.8393 -6.7823 -22.0524 42.8445 -10.7581 -2852.7313 -2857.4484 -1453.8906 -61.6044 -63.2635 -46.3631 166.3362 9.4486 116.0889 -945.0932 -649.3321 -694.8792 11.6968 54.7883 -61.6762 0 -971.8753663 8.66E-9 2.283E-5 4.5135252,-14.1770244,9.6634992,6.6857304,-0.4826289,-0.1994787 C01 [X(C13H21N3O4)] 0.6998536 -1.0155215 1.7260464 @ 0.000016942 -0.000026561 0.000070284 -0.000026042 0.000016631 0.000008932 0.000036700 0.000005689 0.000003727 -0.000006053 0.000005620 0.000004127 0.000001694 -0.000008053 -0.000025884 0.000089996 -0.000015871 -0.000055565 -0.000043689 0.000000234 0.000083060 -0.000027051 -0.000035012 -0.000000380 0.000030866 0.000045319 0.000027933 -0.000041132 0.000034549 0.000029762 0.000010878 0.000019876 -0.000047813 0.000037157 -0.000010197 0.000008707 -0.000031780 -0.000011774 -0.000057337 0.000004632 -0.000025172 -0.000011408 -0.000017393 -0.000015179 -0.000035045 -0.000000614 0.000004495 0.000028568 -0.000018565 0.000002347 -0.000010153 -0.000006891 -0.000011672 -0.000029545 0.000010414 0.000056789 -0.000060060 -0.000037308 -0.000002869 -0.000011567 -0.000010697 -0.000006765 0.000012227 0.000011047 0.000000997 0.000000120 0.000011162 0.000003766 0.000019014 -0.000001217 -0.000003777 0.000009345 -0.000003910 0.000000904 0.000001293 0.000001564 0.000000735 0.000000574 -0.000003597 0.000000589 -0.000001461 -0.000005566 0.000006840 0.000008230 -0.000001950 -0.000000567 -0.000008529 0.000007443 -0.000001324 -0.000008676 -0.000001014 0.000008583 0.000004375 -0.000003861 -0.000007843 0.000001894 0.000012759 -0.000001755 -0.000001474 -0.000006251 0.000002690 0.000005994 -0.000005899 0.000003729 0.000005847 -0.000003321 -0.000010735 -0.000001354 -0.000001577 0.000000713 0.000015388 0.000010094 -0.000020889 0.000006188 0.000001663 -0.000000459 0.000003798 0.000004389 -0.000002545 0.000000665 0.000005978 -0.000002076 0.000006200 262.15679999999986 AuxInfo=1/0/N:16,14,13,17,20,19,18,11,10,9,12,8,15,7,6,5,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:41OO1OO1NNN2C3CC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s6s8;s7s8;s2s5;s9;s10;s1s4s9;s11;s6;s3s12;s1;s3;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000176699 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:16,14,13,17,20,19,18,11,10,9,12,8,15,7,6,5,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:41OO1OO1NNN2C3CC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s6s8;s7s8;s2s5;s9;s10;s1s4s9;s11;s6;s3s12;s1;s3;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8058.inp" -scrdir="/scratch/" chk=000176699-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 000176699 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 16 16 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000059 0.095834 0.026993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.123266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.8241607002 242 564 242 76 76 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:16,14,13,17,20,19,18,11,10,9,12,8,15,7,6,5,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:41OO1OO1NNN2C3CC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s6s8;s7s8;s2s5;s9;s10;s1s4s9;s11;s6;s3s12;s1;s3;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711603 0.000000 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4.824594 5.042144 1.106860 3.311013 5.765955 3.294103 5.142259 3.573522 7.101586 5.016509 4.649609 5.627694 5.865196 1.785454 0.000000 4.443141 5.641011 5.527801 4.624527 4.093818 2.826115 4.128715 3.418147 4.948569 2.170501 4.370084 4.636298 5.962621 1.105818 4.455733 5.835426 3.002161 4.422795 4.656636 5.942101 5.633265 5.663914 6.739582 6.564013 1.789124 1.787975 0.000000 6.103771 4.088429 4.329868 5.824783 3.108413 4.307537 3.321560 2.919106 3.948900 4.183084 2.168905 3.309384 3.709465 5.523858 5.260142 1.105053 5.664137 3.370620 7.454962 5.013363 4.382703 3.719953 4.727611 3.051511 5.570277 6.206391 6.133388 0.000000 7.167340 5.740695 5.695865 6.413616 4.284088 3.933119 2.592647 3.504015 5.103500 4.385329 2.144590 4.789449 4.631273 5.874932 6.160070 1.102369 5.025021 4.613842 8.366328 6.089609 5.785861 4.209500 5.622117 4.154185 6.242600 6.440871 6.371868 1.794902 0.000000 6.144866 5.081521 5.883873 5.211576 3.546274 4.195162 3.109021 3.131917 3.878282 4.260344 2.167168 4.321360 3.045416 5.655443 4.995778 1.105243 5.469821 4.736494 7.374394 6.661441 4.568312 2.668164 3.940849 2.536677 5.870063 6.049304 6.417864 1.778243 1.785069 0.000000 6.202800 7.526162 7.584684 5.114573 5.358735 2.124493 3.229831 4.109019 5.990085 2.890153 4.219675 6.372036 6.301665 3.089217 5.554766 5.599446 1.104117 6.231831 6.395801 7.923180 6.999892 5.509691 7.046520 6.908441 4.187598 2.882634 3.052687 6.378177 5.801138 5.982987 0.000000 7.272967 7.795524 7.479070 6.204618 5.672030 2.072672 2.473066 4.254823 6.528466 3.395786 3.794455 6.559542 6.637994 4.171901 6.495835 4.929238 1.099571 6.157383 7.743604 7.612056 7.532782 5.805853 7.517900 6.989251 5.206160 4.323147 4.085677 5.771516 4.801369 5.451576 1.796935 0.000000 6.681188 7.289753 6.717059 6.128249 5.401075 2.130952 3.171080 4.134791 6.411069 2.952327 4.191339 6.074048 6.927676 3.209820 6.231571 5.548076 1.105357 5.511125 7.035644 6.761643 7.299852 6.292431 7.830334 7.349853 4.214148 3.558073 2.712667 6.147651 5.620825 6.228579 1.797953 1.795655 0.000000 4.675371 3.188134 2.125777 5.567698 2.738449 3.818761 4.140538 2.745306 4.154869 2.996373 3.554985 2.178868 5.245552 3.343253 4.716072 4.402807 4.865984 1.114210 5.713065 2.693666 4.397716 5.402923 6.211990 5.296114 3.026188 4.424405 3.451305 4.066297 5.009518 5.230886 5.517091 5.580149 4.680415 0.000000 5.525997 3.182121 2.123447 6.033802 2.760685 4.034917 3.719807 2.710404 4.180276 3.561135 2.861395 2.183521 4.835358 4.490178 5.209408 3.128814 5.273264 1.113442 6.785210 2.667805 4.428051 4.998118 5.882825 4.537834 4.341493 5.479194 4.784035 2.545013 3.643914 4.048067 6.074247 5.699121 5.312205 1.788860 0.000000 2.057505 5.239252 6.887527 3.801880 4.959084 6.772635 7.668894 5.678283 4.466759 5.472619 7.083384 5.298938 5.737525 4.469658 3.316347 8.099203 7.497215 6.264322 1.098606 8.020456 4.385625 6.111060 5.763153 6.575618 3.605927 4.299313 5.078411 8.062207 9.095248 8.168413 7.178326 8.516497 7.637162 5.917613 7.128760 0.000000 2.136156 5.613891 7.042993 2.762152 4.542214 5.457208 6.478473 4.826646 4.171943 4.308711 6.141593 5.274109 5.264668 3.222807 2.760801 7.331222 6.006266 6.103481 1.103609 8.067798 4.543994 5.309527 5.415993 6.225982 2.721677 2.723614 3.897094 7.527691 8.241096 7.399419 5.543051 7.011593 6.236087 5.598528 6.779030 1.816873 0.000000 2.131809 5.784304 7.765764 2.692628 5.020664 6.643871 7.437131 5.620055 4.128369 5.475818 6.878708 5.753591 5.010484 4.709522 2.713907 7.824614 7.370637 6.908089 1.102905 8.978367 4.265334 5.257144 4.798178 6.000293 4.123426 4.227409 5.542903 7.957465 8.827946 7.670640 6.904931 8.289521 7.754959 6.656883 7.581499 1.817064 1.796487 0.000000 6.898553 4.689833 2.140079 8.055336 5.096859 5.869448 6.038934 5.145215 6.479051 5.347701 5.605699 4.121829 7.530139 5.583093 7.136780 6.123881 6.649265 2.704265 7.862884 1.111880 6.493276 7.765503 8.494085 7.372142 5.272905 6.686196 5.331527 5.562621 6.451103 7.092850 7.450659 7.219006 6.164017 2.514170 3.060376 7.829462 7.778265 8.874151 0.000000 7.577387 4.636801 2.056907 8.909223 5.734397 7.235895 7.189527 6.104761 6.967371 6.630516 6.503087 4.481817 7.946572 6.967107 7.853281 6.668978 8.188206 3.324778 8.681835 1.100760 6.732826 8.374338 8.840159 7.596941 6.498635 8.051643 6.890759 5.858742 7.025542 7.554324 8.996505 8.707465 7.819412 3.677577 3.657882 8.566719 8.804070 9.635710 1.805284 0.000000 7.481998 4.660392 2.139207 8.364506 5.090129 6.016278 5.759014 5.116546 6.470201 5.682133 5.185056 4.105187 7.222044 6.337943 7.450786 5.267662 6.963581 2.701046 8.657218 1.111708 6.485280 7.465040 8.225446 6.817091 6.120617 7.424639 6.286688 4.551375 5.449576 6.250961 7.879428 7.322865 6.674621 3.094788 2.482475 8.765928 8.655541 9.567925 1.806187 1.805492 0.000000 C13H21N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:16,14,13,17,20,19,18,11,10,9,12,8,15,7,6,5,2,4,3,1/CRV:8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:41OO1OO1NNN2C3CC3C3C3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s6s8;s7s8;s2s5;s9;s10;s1s4s9;s11;s6;s3s12;s1;s3;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3384066 0.2950936 0.2242458 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= 13203 NPrTT= 66913 LenC2= 11940 LenP2D= 37971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.10D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -971.448798753726 -971.240835176233 0.207963577493 -971.696365133501 -0.455529957268 -971.748837825490 -0.052472691989 -971.862748359054 -0.113910533564 -971.873534798460 -0.010786439406 -971.875013873680 -0.001479075219 -971.875184483171 -0.000170609492 -971.875220262572 -0.000035779401 -971.875224470901 -0.000004208329 -971.875473549095 -0.000249078194 -971.875473863033 -0.000000313938 -971.875474028879 -0.000000165845 -971.875474344238 -0.000000315359 -971.875474379342 -0.000000035104 -971.875474385230 -0.000000005888 -971.875474385442 -0.000000000213 -971.875474385507 -0.000000000065 -971.875474385538 -0.000000000031 -971.875474386 19 9.673735328607e+02 -5.675731130571e+03 2.033657962624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469256. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.77D+02 6.39D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.71D+02 2.81D+00. 123 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.46D-01 5.46D-02. 123 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.93D-04 1.35D-03. 75 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.83D-08 1.20D-05. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.09D-12 9.00D-08. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.67D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.210 -1.750 181.956 8.621 -2.894 164.379 262.436 -15.915 352.551 20.481 -4.251 273.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4042.200S 2017-09-15T14:47:08.000+02:00 -18.81351 -18.76812 -18.76246 -18.73409 -14.07749 -14.04069 -14.01872 -10.03143 -10.00000 -9.95637 -9.95384 -9.95334 -9.95268 -9.94547 -9.93698 -9.93560 -9.93256 -9.91650 -9.89630 -9.88979 -1.01467 -0.96451 -0.95425 -0.93640 -0.93047 -0.86221 -0.78429 -0.73908 -0.71574 -0.67641 -0.67089 -0.66202 -0.65211 -0.61973 -0.60236 -0.57954 -0.55557 -0.51817 -0.50572 -0.49308 -0.47816 -0.45409 -0.44415 -0.43949 -0.43415 -0.42805 -0.42360 -0.41674 -0.41164 -0.39791 -0.38811 -0.38545 -0.37936 -0.37864 -0.37418 -0.37033 -0.36607 -0.35781 -0.35395 -0.34727 -0.34249 -0.33712 -0.33476 -0.33089 -0.31850 -0.31460 -0.30708 -0.26596 -0.26462 -0.24886 -0.23710 -0.22432 -0.21765 -0.21051 -0.20138 -0.19854 -0.06062 -0.02872 -0.02121 0.00919 0.03314 0.05023 0.05645 0.06823 0.07648 0.08353 0.09148 0.10153 0.10234 0.11101 0.11363 0.11918 0.12678 0.12911 0.13663 0.14147 0.14581 0.14977 0.15494 0.15724 0.16089 0.16628 0.16785 0.17354 0.17803 0.17896 0.18162 0.18548 0.19037 0.19723 0.20090 0.21015 0.21710 0.21980 0.22342 0.23136 0.23670 0.24282 0.24602 0.24999 0.25734 0.26648 0.26895 0.26951 0.27520 0.28582 0.29110 0.29648 0.30494 0.31335 0.32110 0.33155 0.33757 0.34458 0.34688 0.35806 0.37088 0.37951 0.38562 0.39354 0.40103 0.40397 0.41718 0.42872 0.43935 0.44758 0.45330 0.46050 0.48519 0.49715 0.50113 0.50283 0.50854 0.51825 0.52853 0.54570 0.55046 0.56788 0.61355 0.61642 0.63642 0.64152 0.64875 0.66435 0.68902 0.69756 0.71489 0.72623 0.72836 0.76138 0.77394 0.79549 0.80626 0.81474 0.83773 0.84494 0.85032 0.85379 0.86525 0.87426 0.89041 0.90681 0.92326 0.94406 0.96199 0.96673 0.97825 0.99292 1.01196 1.02215 1.03122 1.04018 1.05364 1.06617 1.07234 1.08418 1.09259 1.10072 1.10530 1.11418 1.11763 1.12063 1.14110 1.14224 1.16255 1.18321 1.18752 1.21576 1.22569 1.23595 1.27701 1.31052 1.32642 1.37578 1.39009 1.43874 1.46754 1.62401 1.68304 1.72237 1.73995 1.76705 22.35894 22.42879 22.45138 22.50882 22.52770 22.52994 22.57236 22.59601 22.60357 22.62662 22.64270 22.66146 22.75035 31.46214 31.53000 31.59163 41.51982 41.53565 41.55070 41.56824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N 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 H H H H -0.259498 -0.224087 -0.244452 -0.234662 -0.250112 -0.157635 -0.092177 -0.021624 -0.154077 0.373020 0.138004 0.142336 -0.705475 -0.783761 0.245085 -0.775737 -0.614329 -0.352203 -0.512523 -0.501433 0.287786 0.242732 0.229828 0.229011 0.267377 0.249979 0.226960 0.228757 0.244170 0.246604 0.234608 0.266425 0.229902 0.218439 0.223607 0.240900 0.233250 0.245902 0.196900 0.241847 0.200352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C -0.259498 -0.224087 -0.244452 -0.234662 -0.250112 -0.157635 -0.092177 -0.021624 0.133709 0.373020 0.138004 0.142336 -0.003904 -0.039445 0.245085 -0.056206 0.116607 0.089844 0.207530 0.137667 0.00000 -2.36525298e-01 1.50038653e+00 -1.48063039e+00 1.72210368e+02 -1.74999731e+00 1.81955636e+02 8.62054873e+00 -2.89444973e+00 1.64379336e+02 -3.1298 -0.0003 0.0002 0.0003 4.9151 8.0033 31.2644 35.5987 36.7967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1420 35.5736 36.7931 48.1002 53.0219 58.9384 64.4776 67.2851 82.9763 102.5263 104.0256 115.1498 143.5746 146.8479 168.9983 179.4309 182.7117 204.6094 221.5311 233.0091 237.5453 254.2257 264.0469 273.6082 318.4882 321.8866 342.6733 368.8968 376.5389 418.8841 443.4778 537.9400 548.4491 581.7317 595.7942 625.2045 631.0319 653.3515 703.7205 727.0425 752.7739 803.1950 829.5361 884.9096 926.5626 938.8260 964.8663 969.3134 989.6434 1020.9733 1022.7988 1044.5367 1046.6412 1049.4892 1086.4494 1094.3531 1111.9699 1114.5282 1115.0082 1120.5397 1148.3010 1151.1568 1156.7179 1168.9278 1197.6262 1230.3557 1239.1302 1273.2931 1340.8184 1349.3572 1365.1875 1372.2837 1392.2318 1400.5328 1403.0219 1420.5020 1423.9880 1431.6921 1448.4096 1450.6487 1454.2158 1458.5509 1459.7932 1462.1494 1466.4588 1468.9267 1472.4124 1473.9134 1474.1300 1482.5658 1484.4259 1488.2063 1498.5994 1562.0922 1622.2566 1635.6850 2908.6075 2922.7577 2953.2807 2974.2528 2987.0176 2988.7062 2992.6130 3000.0021 3001.8491 3024.9276 3050.7183 3064.7768 3071.3614 3091.7632 3096.6230 3101.5949 3102.1155 3108.6683 3110.3223 3132.6470 3150.5021 4.4193 6.7616 2.8097 3.3056 2.1884 1.4433 3.5247 1.1406 2.4957 1.2570 3.0299 2.6383 3.2084 1.9073 1.5678 3.1713 2.8393 3.5262 3.2078 1.1656 1.0790 3.5496 2.8300 2.9008 5.0763 4.1950 5.8208 4.7620 4.8323 5.7084 4.7732 4.1004 3.2409 4.1872 3.8314 5.0168 5.9251 4.8396 5.6616 5.2284 5.9370 3.4269 3.7098 4.7297 6.2227 2.5038 3.6724 2.4197 1.9454 1.8389 1.9366 1.5619 2.0895 1.5089 3.9825 2.5843 1.3869 1.5567 1.8218 1.3143 1.5244 1.7650 2.4463 3.0297 1.0994 4.0809 2.9328 3.4776 1.5142 1.7700 2.0175 2.8335 1.2185 1.2153 1.2463 1.1950 1.4747 1.1167 1.1372 1.2215 1.0840 1.0518 1.1119 1.0540 1.0609 1.1960 1.1024 1.0771 1.0765 1.0735 1.1075 3.9310 1.8305 6.2387 10.2834 8.8134 1.0523 1.0375 1.1010 1.0377 1.0374 1.0362 1.1025 1.0354 1.0300 1.0831 1.0980 1.0975 1.1013 1.0977 1.0992 1.1039 1.0986 1.0965 1.1013 1.0985 1.1046 0.0024 0.0050 0.0022 0.0045 0.0036 0.0030 0.0086 0.0030 0.0101 0.0078 0.0193 0.0206 0.0390 0.0242 0.0264 0.0602 0.0558 0.0870 0.0928 0.0373 0.0359 0.1352 0.1162 0.1279 0.3034 0.2561 0.4027 0.3818 0.4037 0.5901 0.5531 0.6991 0.5744 0.8349 0.8013 1.1554 1.3901 1.2172 1.6519 1.6283 1.9822 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