Gaussian 09 GINC-KIMIK2073 CBGUSER 000088104 EM64L-G09RevD.01 16-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 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,4,14,15,5,6,12,13,7,8,10,11,9,3,1,2/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:36O1ONCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23835.inp" -scrdir="/scratch/" chk=000088104.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 000088104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 9 11 16 7 8 9 5 6 18 19 7 20 21 8 22 23 24 25 26 27 10 11 12 13 14 28 15 29 15 30 31 17 32 33 34 35 36 1.2301 1.363 1.426 1.469 1.4631 1.3966 1.529 1.5288 1.0969 1.0956 1.5264 1.0973 1.0953 1.5268 1.0956 1.0971 1.0948 1.096 1.0975 1.0895 1.4682 1.3934 1.3936 1.3949 1.3947 1.0869 1.3949 1.0865 1.3949 1.086 1.0861 1.5138 1.097 1.0955 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 3 3 3 5 5 24 3 3 3 6 6 26 1 1 3 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 17 17 32 16 16 16 34 34 35 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 3 10 10 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 17 32 33 32 33 33 34 35 36 35 36 36 117.0036 114.6639 125.641 119.6492 111.1191 109.417 109.8443 109.437 109.8387 107.0957 111.1083 109.0533 109.9693 109.3901 109.9525 107.281 111.3314 109.7393 109.1289 109.917 109.3692 107.2613 110.512 109.3268 107.6416 110.3521 110.9758 107.9491 110.652 106.7596 114.9121 109.78 108.2917 106.2843 125.6672 116.1879 118.1428 120.7982 119.0161 120.1857 120.9809 119.1082 119.9108 119.9111 120.7194 119.3695 119.9956 120.8829 119.1194 119.9975 120.0074 119.9951 119.9992 120.0037 119.997 109.0099 111.0671 108.9479 109.1944 109.8076 108.8013 110.9672 110.6409 110.564 108.8396 108.8324 106.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 3 3 9 9 12 12 9 9 11 11 2 2 10 10 10 10 28 28 11 11 29 29 12 12 30 30 2 2 2 32 32 32 33 33 33 2 2 2 2 2 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 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 10 13 17 32 33 5 24 25 5 24 25 6 26 27 6 26 27 1 10 1 10 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 11 12 11 12 2 13 2 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 34 35 36 34 35 36 34 35 36 120.0034 -60.0021 -150.607 -30.2518 89.5766 -56.7293 -178.3787 64.606 125.7591 4.1097 -112.9056 56.4085 -63.0109 179.4243 -125.9184 114.6623 -2.9025 -0.0004 179.4485 -177.3982 2.0507 -53.3021 67.3503 -175.2707 67.6547 -171.6929 -54.3139 -175.0493 -54.3969 62.9821 53.0311 174.9468 -67.7863 -67.914 54.0017 171.2686 174.7815 -63.3027 53.9641 53.9442 174.9862 -65.3946 -66.5093 54.5327 174.1519 175.9226 -63.0354 56.5838 -53.4486 64.134 179.7744 -175.2612 -57.6786 57.9618 67.2278 -175.1896 -59.5492 89.5115 -90.5012 -89.9895 89.9978 -0.0014 -179.9959 -179.9886 0.017 -179.9943 -0.05 -0.0069 179.9374 179.9922 -0.5358 -0.0132 179.4588 -0.0068 -179.9949 -179.9519 0.06 -0.0005 179.8926 -179.4818 0.4112 0.0105 -179.8826 179.9986 0.1055 -179.3745 -58.4512 59.7628 59.1245 -179.9522 -61.7382 -60.0916 60.8317 179.0458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9171 LenP2D= 30114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.09D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00348 0.00562 0.00632 0.00639 0.01175 0.01286 0.01771 0.01854 0.02036 0.02153 0.02156 0.02159 0.02161 0.02169 0.02204 0.02308 0.02355 0.02726 0.02966 0.04067 0.04287 0.04356 0.04699 0.04952 0.05042 0.05553 0.05628 0.05690 0.05743 0.05810 0.05903 0.06155 0.06903 0.07969 0.08054 0.08098 0.08356 0.09309 0.09329 0.09564 0.11155 0.12020 0.12362 0.13888 0.15489 0.15959 0.15969 0.15998 0.16008 0.16046 0.16062 0.16221 0.16689 0.21755 0.22003 0.22320 0.22465 0.23095 0.24091 0.24322 0.24973 0.25378 0.28321 0.28662 0.28993 0.29726 0.31030 0.32196 0.33695 0.33932 0.33986 0.34011 0.34084 0.34121 0.34136 0.34171 0.34179 0.34187 0.34239 0.34261 0.34276 0.34438 0.34516 0.34825 0.35161 0.35199 0.35281 0.35371 0.35484 0.36876 0.38072 0.39733 0.42967 0.43193 0.45645 0.46646 0.47920 0.48217 0.49782 0.52632 0.89098 RFO step: Lambda=-4.71225698D-08. 1 2 3 0.00098638 0.00000103 0.00000000 0.00000084 0.00000046 0.00000046 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.41214 2.65647 2.79103 2.79764 2.78933 2.62207 2.92346 2.92234 2.09821 2.09063 2.91889 2.09267 2.09165 2.92534 2.09235 2.09373 2.08242 2.10000 2.09829 2.08004 2.86440 2.69370 2.67281 2.67837 2.66892 2.06947 2.66951 2.06667 2.66834 2.06857 2.07079 2.88425 2.09711 2.09594 2.08857 2.08439 2.08579 2.06111 2.01270 2.08248 2.18796 1.92562 1.90667 1.93019 1.90688 1.92772 1.86560 1.93468 1.91612 1.93119 1.90266 1.90405 1.87391 1.94092 1.93216 1.91205 1.90044 1.90242 1.87440 1.94089 1.87073 1.89338 1.95030 1.91352 1.89331 1.93511 1.90313 1.90489 1.91612 1.92629 1.87721 2.12941 2.08138 2.07173 2.14741 2.05944 2.06860 2.02303 2.15732 2.10279 2.11885 2.06134 2.10289 2.09026 2.10789 2.08503 2.08307 2.09758 2.10246 2.10213 2.08290 2.09810 1.86310 1.91213 1.90706 1.94256 1.94271 1.89586 1.92114 1.92994 1.93291 1.89510 1.89272 1.89104 -3.04677 0.08489 3.08210 -1.09572 0.97938 -0.95381 -3.09019 1.15187 2.19793 0.06155 -1.97958 0.94836 -1.16329 3.07383 -2.20408 1.96746 -0.07861 -0.11944 3.06171 3.03340 -0.06864 -0.95475 1.14834 -3.06958 1.14179 -3.03831 -0.97304 -3.09270 -0.98961 1.07565 0.95579 3.07092 -1.14833 -1.14062 0.97450 3.03844 3.09519 -1.07287 0.99107 0.93710 3.02679 -1.15668 -1.17396 0.91573 3.01544 3.06785 -1.12564 0.97407 -0.93461 1.16935 -3.04750 -3.06821 -0.96426 1.10208 1.17518 -3.00405 -0.93771 2.04734 -0.95877 -1.13270 2.14437 0.09614 -3.03585 3.10158 -0.03040 3.05396 -0.07186 0.04159 -3.08422 -3.12762 0.00858 0.00360 3.13980 -0.02549 3.12971 3.09995 -0.02804 0.01313 -3.13967 -3.12314 0.00724 -0.00246 -3.13275 3.12549 -0.00480 3.14140 -1.04790 1.04857 1.05560 -3.13369 -1.03723 -1.06207 1.03183 3.12829 0.00004 -0.00007 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00007 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00005 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00052 0.00058 0.00078 0.00085 -0.00010 -0.00020 -0.00017 -0.00027 0.00013 0.00011 0.00018 0.00017 0.00002 0.00010 0.00013 0.00022 0.00005 0.00000 0.00006 0.00001 0.00010 -0.00002 0.00002 -0.00010 -0.00019 -0.00007 -0.00014 -0.00002 0.00080 0.00073 0.00072 0.00071 0.00063 0.00062 0.00086 0.00078 0.00077 0.00006 -0.00021 -0.00004 -0.00013 -0.00001 0.00004 0.00007 0.00003 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 0.00005 0.00003 0.00003 0.00003 0.00007 -0.00004 0.00002 0.00007 0.00000 0.00005 0.00003 -0.00003 0.00001 0.00001 0.00002 0.00006 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00013 0.00006 0.00009 -0.00004 0.00003 -0.00004 0.00008 -0.00006 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00005 0.00002 0.00008 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00007 0.00013 0.00003 -0.00014 -0.00005 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00003 -0.00005 0.00002 0.00006 -0.00006 0.00008 -0.00020 0.00013 0.00023 -0.00001 -0.00022 0.00002 0.00002 -0.00004 0.00016 0.00005 -0.00021 -0.00007 -0.00005 0.00012 -0.00002 -0.00013 0.00014 0.00002 -0.00001 0.00008 -0.00002 0.00005 -0.00012 0.00005 -0.00014 0.00008 -0.00003 0.00008 -0.00003 -0.00078 -0.00083 0.00146 0.00144 0.00134 -0.00020 -0.00016 -0.00020 -0.00132 -0.00127 -0.00131 0.00014 0.00009 0.00016 0.00133 0.00128 0.00135 -0.00002 -0.00042 -0.00125 -0.00165 0.00019 0.00012 0.00014 0.00029 0.00022 0.00023 0.00032 0.00025 0.00027 -0.00016 -0.00014 -0.00019 -0.00023 -0.00021 -0.00026 -0.00028 -0.00025 -0.00031 0.00008 0.00020 0.00003 0.00014 0.00026 0.00009 0.00012 0.00023 0.00006 -0.00004 0.00000 -0.00002 -0.00008 -0.00004 -0.00006 -0.00003 0.00001 -0.00001 0.00085 0.00082 0.00124 0.00121 -0.00002 0.00003 0.00000 0.00004 0.00017 0.00027 0.00014 0.00024 -0.00015 -0.00038 -0.00020 -0.00043 -0.00015 -0.00024 -0.00025 -0.00035 0.00018 0.00003 0.00041 0.00026 -0.00001 0.00014 0.00008 0.00024 0.00229 0.00219 0.00210 0.00229 0.00219 0.00211 0.00243 0.00233 0.00224 2.41219 2.65626 2.79099 2.79750 2.78932 2.62211 2.92353 2.92237 2.09821 2.09065 2.91892 2.09269 2.09165 2.92534 2.09237 2.09375 2.08242 2.10006 2.09832 2.08007 2.86442 2.69376 2.67277 2.67839 2.66900 2.06947 2.66956 2.06670 2.66831 2.06858 2.07080 2.88426 2.09717 2.09595 2.08857 2.08443 2.08580 2.06113 2.01256 2.08254 2.18804 1.92558 1.90670 1.93015 1.90696 1.92766 1.86563 1.93467 1.91609 1.93119 1.90263 1.90410 1.87393 1.94100 1.93217 1.91202 1.90041 1.90242 1.87437 1.94096 1.87085 1.89341 1.95016 1.91347 1.89328 1.93511 1.90314 1.90486 1.91616 1.92632 1.87716 2.12943 2.08144 2.07167 2.14749 2.05924 2.06873 2.02326 2.15731 2.10257 2.11887 2.06135 2.10285 2.09041 2.10794 2.08482 2.08300 2.09752 2.10258 2.10212 2.08277 2.09824 1.86313 1.91212 1.90714 1.94253 1.94276 1.89574 1.92120 1.92979 1.93299 1.89507 1.89280 1.89101 -3.04755 0.08405 3.08356 -1.09428 0.98072 -0.95401 -3.09035 1.15167 2.19661 0.06028 -1.98089 0.94850 -1.16320 3.07399 -2.20275 1.96874 -0.07726 -0.11946 3.06129 3.03215 -0.07029 -0.95456 1.14847 -3.06944 1.14207 -3.03809 -0.97281 -3.09238 -0.98936 1.07592 0.95563 3.07078 -1.14852 -1.14085 0.97430 3.03818 3.09491 -1.07312 0.99076 0.93718 3.02698 -1.15665 -1.17382 0.91598 3.01554 3.06797 -1.12541 0.97414 -0.93465 1.16935 -3.04752 -3.06829 -0.96430 1.10202 1.17515 -3.00404 -0.93772 2.04819 -0.95796 -1.13145 2.14558 0.09613 -3.03582 3.10158 -0.03036 3.05413 -0.07158 0.04173 -3.08398 -3.12777 0.00820 0.00340 3.13938 -0.02564 3.12946 3.09970 -0.02839 0.01332 -3.13963 -3.12273 0.00751 -0.00247 -3.13261 3.12557 -0.00456 -3.13950 -1.04571 1.05067 1.05790 -3.13149 -1.03512 -1.05964 1.03415 3.13053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.006611 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497811e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 9 11 16 7 8 9 5 6 18 19 7 20 21 8 22 23 24 25 26 27 10 11 12 13 14 28 15 29 15 30 31 17 32 33 34 35 36 1.2764 1.4057 1.477 1.4804 1.4761 1.3875 1.547 1.5464 1.1103 1.1063 1.5446 1.1074 1.1069 1.548 1.1072 1.108 1.102 1.1113 1.1104 1.1007 1.5158 1.4254 1.4144 1.4173 1.4123 1.0951 1.4126 1.0936 1.412 1.0946 1.0958 1.5263 1.1097 1.1091 1.1052 1.103 1.1038 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 7 7 8 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 3 3 3 5 5 24 3 3 3 6 6 26 1 1 3 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 17 17 32 16 16 16 34 34 35 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 3 10 10 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 17 32 33 32 33 33 34 35 36 35 36 36 118.0927 115.319 119.3175 125.3607 110.3297 109.2441 110.5916 109.2559 110.4504 106.8911 110.8488 109.7855 110.6489 109.0147 109.0941 107.3671 111.2067 110.7048 109.5526 108.8872 109.0006 107.3952 111.2046 107.1847 108.4829 111.7439 109.6364 108.4784 110.8738 109.0413 109.142 109.7857 110.3686 107.5563 122.0062 119.2543 118.7013 123.0373 117.9973 118.5222 115.9109 123.6055 120.4812 121.401 118.1058 120.4869 119.7629 120.773 119.4634 119.3511 120.1823 120.462 120.4432 119.3411 120.2125 106.7479 109.557 109.2662 111.3003 111.3088 108.6249 110.0735 110.5772 110.7476 108.5812 108.4449 108.3488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 3 3 9 9 12 12 9 9 11 11 2 2 10 10 10 10 28 28 11 11 29 29 12 12 30 30 2 2 2 32 32 32 33 33 2 2 2 2 2 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 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 11 11 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 10 13 17 32 33 5 24 25 5 24 25 6 26 27 6 26 27 1 10 1 10 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 11 12 11 12 2 13 2 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 34 35 36 34 35 36 34 35 -174.5669 4.8637 176.5912 -62.7801 56.1144 -54.6492 -177.055 65.9974 125.9321 3.5263 -113.4213 54.3368 -66.6515 176.1177 -126.2846 112.727 -4.5037 -6.8435 175.4228 173.8007 -3.9329 -54.7031 65.7952 -175.8739 65.4196 -174.0821 -55.7512 -177.1988 -56.7006 61.6304 54.7627 175.9506 -65.7945 -65.3528 55.835 174.0899 177.3413 -61.4708 56.784 53.6918 173.4222 -66.2729 -67.2632 52.4672 172.7721 175.7751 -64.4945 55.8104 -53.5492 66.9985 -174.609 -175.7957 -55.248 63.1445 67.333 -172.1193 -53.7268 117.3041 -54.9336 -64.8987 122.8636 5.5086 -173.9412 177.7077 -1.742 174.9789 -4.117 2.383 -176.713 -179.1994 0.4918 0.2063 179.8975 -1.4605 179.3191 177.6141 -1.6063 0.7524 -179.8897 -178.9428 0.4151 -0.1409 -179.4932 179.0773 -0.275 -180.0112 -60.0401 60.0784 60.4817 -179.5471 -59.4287 -60.8519 59.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 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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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13246 0.85922 0.97178 0.84841 1.28376 1.05756 1.05947 0.43580 0.38188 0.20216 1.13217 0.85954 0.93186 0.89515 1.35946 0.99931 1.13000 0.47661 0.15215 0.32656 1.15919 0.83109 0.82246 0.67248 0.97829 1.15597 0.95052 0.10169 0.39169 0.03580 1.17425 0.81426 0.72453 0.60530 0.88504 0.92031 0.87282 0.13082 0.20881 0.08346 1.17424 0.81424 0.72596 0.60142 0.89798 0.90920 0.87584 0.12850 0.17768 0.07902 1.17424 0.81421 0.72465 0.60755 0.86486 0.90038 0.91697 0.04503 0.16530 0.17406 1.17426 0.81424 0.73360 0.62133 0.78557 0.91282 0.96219 0.04028 0.15281 0.19233 1.17424 0.81419 0.73172 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0.24883 0.52135 0.28361 0.52289 0.26710 0.51249 0.28005 0.51166 0.25006 0.51284 0.26054 -1.5396 -0.4499 -5.5374 5.7650 -89.6355 -92.5152 -112.8840 -0.2889 -4.7982 1.9594 8.7094 5.8297 -14.5391 -0.2889 -4.7982 1.9594 20.4551 16.4424 -11.2645 17.3929 3.5878 -6.4382 2.8348 -0.4258 -1.6187 2.1256 -3104.1452 -1497.3674 -822.2029 23.3592 -79.0796 16.4843 5.0480 13.5308 -8.0119 -777.1630 -667.6295 -393.2757 -18.0645 -22.6639 2.5734 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,4,14,15,5,6,12,13,7,8,10,11,9,3,1,2/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:36O1ONCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.809068 0.000000 2.330666 3.083636 0.000000 4.946320 5.474333 2.924466 0.000000 3.948950 5.458170 2.496344 1.547029 0.000000 4.645575 4.600927 2.490666 1.546435 2.539112 0.000000 2.800300 4.228522 1.480445 2.545586 1.544608 2.950519 0.000000 3.705100 3.065577 1.476050 2.553382 2.959980 1.548025 2.497896 0.000000 1.276447 2.868685 1.387538 4.234439 3.601736 3.649969 2.475606 2.544507 0.000000 2.412036 2.399837 2.498583 5.175164 4.866192 4.183871 3.863045 2.973630 1.515774 0.000000 3.520813 1.405743 3.229934 5.785835 5.708716 4.703871 4.600743 3.296473 2.585607 1.425443 0.000000 3.010229 3.695270 3.576405 5.998157 5.650985 4.930645 4.865413 4.019975 2.512149 1.414391 2.440859 0.000000 4.708831 2.488058 4.581599 6.992255 7.023423 5.759697 5.991274 4.470804 3.875428 2.467867 1.417334 2.820092 0.000000 4.341744 4.235520 4.830257 7.162165 6.970774 5.939134 6.194577 5.024845 3.827374 2.465113 2.831750 1.412334 2.451679 0.000000 5.034958 3.759817 5.230279 7.593053 7.562801 6.294489 6.662948 5.204080 4.352349 2.841653 2.447899 2.437931 1.412642 1.412026 0.000000 5.204195 1.476951 4.474973 6.594403 6.727196 5.721332 5.507073 4.243634 4.337099 3.753470 2.472422 4.909632 2.890208 5.143348 4.301320 0.000000 5.734734 2.410410 4.804783 6.573215 6.717261 5.995023 5.488121 4.592882 4.958743 4.795313 3.733955 6.097962 4.387240 6.527954 5.792042 1.526278 0.000000 5.452858 5.471056 3.327472 1.110327 2.181379 2.181012 2.826414 2.834337 4.711106 5.645332 6.035750 6.641884 7.264424 7.770336 8.037036 6.416008 6.156799 0.000000 5.825834 6.519667 3.933536 1.106312 2.195701 2.193379 3.510249 3.515806 5.173224 6.073085 6.747094 6.751539 7.891663 7.886884 8.393421 7.630775 7.626149 1.780609 0.000000 3.821234 5.878533 2.800362 2.186190 1.107391 2.827890 2.174101 3.378845 3.611247 4.818675 5.870615 5.339960 7.110556 6.671484 7.446537 7.246676 7.429712 3.097083 2.512769 0.000000 4.644273 6.298414 3.441308 2.196840 1.106855 3.506482 2.174735 3.957154 4.491916 5.848411 6.665535 6.656308 8.016980 8.003900 8.598893 7.506407 7.320752 2.500960 2.557009 1.784147 0.000000 5.643831 4.986747 3.434811 2.197305 3.507423 1.107224 3.948320 2.175315 4.558479 4.857841 5.144171 5.586670 6.043907 6.417359 6.614584 5.903518 6.151430 2.502167 2.554351 3.848663 4.361045 0.000000 4.570284 5.052565 2.795291 2.183083 2.824550 1.107952 3.369352 2.177328 3.662472 4.093053 4.848218 4.531024 5.799669 5.527546 6.085721 6.277123 6.752137 3.095144 2.507238 2.662580 3.844637 1.785218 0.000000 2.272260 4.625032 2.090468 3.513562 2.204829 3.929052 1.101968 3.410938 2.491355 4.003689 4.885202 4.879160 6.265186 6.259118 6.842224 5.937387 5.958443 3.855127 4.366715 2.488180 2.564868 4.974695 4.157205 0.000000 3.517086 4.168459 2.114181 2.839380 2.185038 3.382246 1.111274 2.796111 3.146275 4.420604 4.863128 5.596909 6.268706 6.853189 7.130848 5.244600 4.930207 2.667955 3.850991 3.091758 2.481557 4.196999 4.068024 1.795975 0.000000 4.314835 2.895869 2.116852 2.856514 3.403481 2.189289 2.808408 1.110368 3.205677 3.618463 3.567079 4.832215 4.734282 5.747099 5.698014 3.800477 3.840415 2.688159 3.864669 4.086224 4.219554 2.479954 3.094661 3.782208 2.649744 0.000000 3.909313 2.721126 2.110876 3.508315 3.939917 2.189536 3.427875 1.100709 2.642951 2.463532 2.617806 3.386577 3.589071 4.179931 4.255476 3.855339 4.539978 3.849966 4.354045 4.169604 4.985081 2.535277 2.477042 4.195474 3.786141 1.783762 0.000000 2.842687 4.555387 3.721667 5.945756 5.427592 5.031085 4.807852 4.361527 2.669221 2.158515 3.425561 1.095118 3.914576 2.182511 3.435436 5.865418 6.948084 6.716789 6.599644 4.925603 6.386777 5.801906 4.462962 4.682353 5.690644 5.294952 3.912346 0.000000 5.618968 2.764612 5.345465 7.643301 7.781614 6.410783 6.713273 5.090427 4.768647 3.462703 2.188834 3.913578 1.093634 3.437177 2.170572 2.567019 4.083397 7.789289 8.561851 7.972959 8.747415 6.565587 6.571597 7.045762 6.843963 5.148744 4.224108 5.007910 0.000000 5.058449 5.329789 5.709575 7.905309 7.684690 6.684304 7.020623 5.926274 4.689899 3.453281 3.926352 2.178859 3.445072 1.094638 2.181568 6.214824 7.615679 8.599243 8.542112 7.257066 8.713032 7.156786 6.132036 7.024151 7.761791 6.722646 5.089103 2.518406 4.341635 0.000000 6.100444 4.652590 6.308637 8.593258 8.626921 7.241116 7.749968 6.196795 5.447781 3.937449 3.437481 3.434596 2.171045 2.179881 1.095817 4.946233 6.470258 9.026745 9.363744 8.496997 9.673000 7.469635 7.011217 7.937525 8.198121 6.648815 5.199785 4.347770 2.487537 2.518401 0.000000 5.909841 2.123730 4.934081 6.775918 7.129839 5.739535 6.072216 4.389935 4.901646 4.129460 2.783375 5.151739 2.848352 5.196420 4.208818 1.109743 2.188972 6.605405 7.741457 7.624366 7.971973 5.730008 6.275774 6.627559 5.856719 3.954776 3.826514 6.161559 2.307980 6.227031 4.714133 0.000000 5.452798 2.119566 5.170200 7.528352 7.521500 6.648850 6.210494 5.137503 4.762627 4.040345 2.731432 5.034639 2.816283 5.094844 4.145000 1.109123 2.188609 7.406023 8.577603 7.970413 8.295249 6.898089 7.112223 6.483871 6.001165 4.805424 4.687440 6.019641 2.340372 6.115853 4.666926 1.802185 0.000000 6.800764 3.383602 5.900624 7.549439 7.768111 6.960370 6.566949 5.606038 6.040494 5.777355 4.604415 7.021913 5.019136 7.311023 6.425746 2.170021 1.105221 7.062933 8.577423 8.507444 8.342095 7.012558 7.741011 7.040379 5.956506 4.804781 5.496909 7.923580 4.496847 8.380123 6.969559 2.533626 2.535814 0.000000 5.347232 2.661091 4.725078 6.658242 6.564934 6.265802 5.211310 4.835962 4.787483 4.853716 3.982835 6.183152 4.798389 6.747501 6.150257 2.174756 1.103013 6.247191 7.745222 7.287304 7.068409 6.586833 7.007150 5.514806 4.596833 4.140358 4.936499 6.940910 4.636198 7.827819 6.898051 3.104754 2.531253 1.793059 0.000000 5.806821 2.664282 4.463894 5.796030 6.110848 5.295438 5.042128 4.036162 4.922503 4.927105 4.019137 6.278264 4.819506 6.825258 6.195428 2.177469 1.103754 5.275989 6.810421 6.905697 6.683564 5.358344 6.160288 5.677290 4.402312 3.117617 4.132750 7.062928 4.623437 7.915748 6.932823 2.536357 3.106436 1.792127 1.789252 0.000000 0.6126983 0.3355876 0.2687486 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9870 NPrTT= 49869 LenC2= 9084 LenP2D= 29587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.715976161364 -748.662301668080 0.053674493284 -748.920946421524 -0.258644753444 -748.834437092946 0.086509328579 -749.040081672694 -0.205644579748 -749.079334357659 -0.039252684965 -749.080382556580 -0.001048198921 -749.080740460214 -0.000357903634 -749.080790721437 -0.000050261223 -749.080796313427 -0.000005591990 -749.080848449049 -0.000052135623 -749.080848359803 0.000000089246 -749.080848747285 -0.000000387481 -749.080849030461 -0.000000283177 -749.080849096993 -0.000000066532 -749.080849100108 -0.000000003115 -749.080849100212 -0.000000000103 -749.080849100244 -0.000000000033 -749.080849100 18 7.464648397981e+02 -4.258792164358e+03 1.506601254868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.05711547e-01 -1.77021986e-01 -2.17856429e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014965086 -0.005272023 0.060790701 -0.018756393 -0.013072237 0.030157863 0.020987645 0.010468941 0.000265632 -0.003276540 0.001825488 -0.001601854 -0.002782197 0.001674746 -0.001478525 -0.004088496 0.001101089 -0.003327817 0.007249072 0.003677164 0.008148562 -0.010333644 -0.004407569 -0.008983983 -0.015440804 -0.010296073 -0.026043922 -0.006421086 0.003018021 -0.012291377 0.016465753 0.013260442 -0.006799545 0.001623964 0.010102396 0.000621188 0.012648658 0.002299537 -0.005862997 0.001710516 0.014074680 -0.001137409 0.009080266 0.002161687 -0.005263240 0.002213071 -0.018024163 -0.016059587 -0.002798969 -0.002420894 0.006369671 -0.001830549 -0.007301875 -0.003440335 -0.005551946 0.003409694 -0.003095737 0.001083734 0.005258179 0.004000123 -0.006008199 -0.003105214 0.003312813 0.001697013 0.000040478 -0.007485832 0.002657013 0.006476742 0.001983033 0.004092036 -0.000270529 0.005625171 -0.003834729 -0.009129810 -0.002493769 -0.002642307 -0.009016605 -0.007332265 0.008137316 0.002383661 0.006883705 -0.005525831 0.001958972 0.002209560 0.002956226 -0.005958305 -0.000420719 0.000859596 0.006385573 -0.001007640 0.005638935 0.001791832 -0.002938114 -0.000459330 0.005943782 -0.006593302 0.008411679 -0.002941399 -0.005178596 0.000583948 -0.004728935 -0.005771882 0.002718046 -0.003487177 0.004046971 -0.006098381 0.002119705 0.000193454 0.060790701 0.009881353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.109467383459 -749.109481142356 -0.000013758897 -749.109481068707 0.000000073650 -749.109481185277 -0.000000116570 -749.109481210056 -0.000000024779 -749.109481215701 -0.000000005644 -749.109481215970 -0.000000000270 -749.109481215997 -0.000000000027 -749.109481215995 0.000000000002 -749.109481216 9 7.453159592107e+02 -4.202819370449e+03 1.479519788775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792542 -18.713747 -14.018059 -9.985191 -9.968450 -9.961099 -9.926048 -9.917418 -9.914066 -9.910525 -9.908680 -9.906415 -9.901400 -9.898059 -9.896116 -9.894857 -9.892823 -0.968971 -0.926864 -0.843825 -0.777504 -0.722120 -0.710179 -0.690916 -0.681027 -0.661824 -0.611816 -0.584357 -0.572473 -0.553687 -0.532212 -0.523044 -0.492102 -0.477019 -0.454304 -0.434087 -0.423826 -0.415631 -0.413966 -0.398867 -0.395929 -0.387668 -0.374218 -0.367645 -0.359839 -0.353631 -0.352629 -0.338381 -0.337933 -0.328079 -0.321451 -0.315334 -0.307434 -0.305261 -0.286457 -0.283380 -0.281262 -0.277585 -0.273866 -0.230708 -0.198897 -0.188413 -0.181790 -0.049237 -0.028875 0.001289 0.051073 0.074649 0.087881 0.093082 0.095590 0.101310 0.104759 0.109651 0.113631 0.121003 0.127253 0.136154 0.142552 0.149624 0.151250 0.157091 0.160856 0.165969 0.169010 0.173701 0.176062 0.178207 0.187547 0.193079 0.196310 0.199295 0.205956 0.216835 0.220949 0.227137 0.235286 0.245003 0.246525 0.256922 0.262307 0.264758 0.274699 0.286046 0.287263 0.296033 0.299653 0.300818 0.313413 0.316538 0.323256 0.333965 0.348697 0.356585 0.359036 0.362525 0.368264 0.374619 0.385117 0.389249 0.405491 0.411879 0.415937 0.422213 0.429175 0.438865 0.441895 0.448399 0.459092 0.464982 0.476066 0.485563 0.490441 0.513171 0.518278 0.525830 0.550898 0.555374 0.561143 0.584229 0.615045 0.631165 0.651107 0.674947 0.678546 0.696712 0.721895 0.752659 0.772362 0.802105 0.833484 0.842410 0.868612 0.874229 0.885428 0.901996 0.914747 0.936214 0.944363 0.956865 0.963655 0.977151 0.988287 1.007874 1.021464 1.031116 1.046322 1.054734 1.071587 1.077720 1.098880 1.101982 1.121138 1.137992 1.144081 1.148417 1.156468 1.192153 1.208333 1.216217 1.227899 1.272161 1.275710 1.313173 1.332547 1.359090 1.461044 1.478871 1.510081 1.722038 1.820936 22.301912 22.484454 22.497862 22.528808 22.576175 22.581407 22.596520 22.607636 22.623596 22.664056 22.671017 22.673588 22.696331 22.784350 31.519123 41.566807 41.591141 29.115823 29.117734 22.046182 15.956739 15.955624 15.959512 15.958111 15.957965 15.952915 15.955808 15.954402 15.954708 15.955779 15.956334 15.957800 15.958491 15.957893 2.513021 2.399801 2.041494 1.552259 1.476577 1.543033 1.513935 1.568601 1.702174 1.650346 1.495594 1.464481 1.570570 1.511335 1.415515 1.281816 1.276834 1.456151 1.040863 1.389253 1.226212 1.179935 1.204954 1.163073 1.261250 1.243381 1.306201 1.317886 1.323798 1.206314 1.412255 1.549273 1.473449 1.278289 1.472040 1.431277 1.245077 1.348583 1.687263 1.559457 1.414156 1.569686 1.261219 1.728305 1.984916 2.274256 1.587576 1.587649 2.035618 2.105992 1.148098 1.197442 1.577382 1.151912 1.141273 1.532490 1.105315 1.328935 1.204836 1.268725 1.169595 0.996300 1.183319 1.169778 1.252504 1.491827 1.268339 1.492548 1.586098 1.511062 1.278120 1.428416 1.332500 1.547032 1.278976 1.231445 1.074653 1.480263 1.248250 1.391522 1.426683 1.387206 1.196993 1.457513 1.418447 1.481150 1.424079 1.506187 1.409603 1.818729 1.578827 1.616136 1.474739 1.554305 1.485501 1.593601 1.710562 1.782988 1.778826 1.952388 1.709420 1.716490 1.712310 2.313954 1.933339 1.807064 2.153967 1.889107 2.317204 2.221687 2.403707 2.144793 2.242537 2.441343 2.059893 2.267111 2.526899 2.023176 2.432095 2.122242 1.936689 1.977350 2.057944 3.227647 2.323096 1.962330 1.933909 2.151876 2.392926 2.326365 2.128326 2.451887 2.543687 2.725060 2.797618 2.837296 2.939317 2.674368 2.890202 3.006360 2.829817 2.916032 2.969607 2.930967 3.014635 2.883307 2.997723 2.973438 3.013366 2.629634 2.683877 2.529297 2.587812 2.708610 2.757524 2.725489 2.675370 2.756795 2.763676 2.726812 2.804201 2.851284 2.925224 2.747114 2.666309 2.927119 2.822695 2.769361 2.805629 2.894940 2.913457 3.919722 5.176910 5.473105 57.408285 57.415471 57.404356 57.407840 57.406999 57.409064 57.398873 57.396891 57.383387 57.373559 57.391201 57.388378 57.399294 57.383528 80.073281 105.843594 105.841719 7.453159592106D+02 PT4049.100S 2017-06-16T08:43:21.000+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 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.232505 -0.262798 -0.099180 -0.419598 -0.384094 -0.387237 -0.389423 -0.388868 0.087981 0.166411 0.216249 -0.360199 -0.368308 -0.249330 -0.228739 -0.238107 -0.687547 0.197302 0.227096 0.217227 0.209324 0.204199 0.209543 0.259771 0.210084 0.201361 0.253573 0.252127 0.241054 0.234387 0.230837 0.195044 0.210004 0.207462 0.238278 0.226618 0.00000 -9.96110 -9.92605 -9.91742 -9.91407 -9.91052 -9.90868 -9.90642 -9.90140 -9.89806 -9.89612 -9.89486 -9.89282 -0.96897 -0.92686 -0.84383 -0.77750 -0.72212 -0.71018 -0.69092 -0.68103 -0.66182 -0.61182 -0.58436 -0.57247 -0.55369 -0.53221 -0.52304 -0.49210 -0.47702 -0.45430 -0.43409 -0.42383 -0.41563 -0.41397 -0.39887 -0.39593 -0.38767 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85919 0.97106 0.86985 1.28773 1.06064 1.02539 0.44645 0.40179 0.22953 1.13233 0.85934 0.94229 0.92128 1.17814 0.97445 1.27640 0.37934 0.17346 0.44101 1.15921 0.83107 0.82300 0.68710 0.97968 1.14199 0.95275 0.11700 0.36455 0.05158 1.17430 0.81428 0.72351 0.62090 0.88026 0.91047 0.86290 0.14571 0.19178 0.08034 1.17429 0.81426 0.72434 0.61887 0.88598 0.90842 0.86492 0.11829 0.19082 0.07945 1.17429 0.81423 0.72375 0.62269 0.85382 0.90159 0.90248 0.04668 0.17704 0.16319 1.17429 0.81424 0.73108 0.63658 0.78978 0.91288 0.93927 0.04056 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0.51681 0.23776 0.51556 0.25462 0.51601 0.25862 0.51500 0.28170 0.51416 0.27008 0.50753 0.28374 0.50795 0.25351 0.50878 0.26743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.284147 -0.278028 -0.107942 -0.404460 -0.379624 -0.379751 -0.384025 -0.352954 0.128301 0.132405 0.252324 -0.349453 -0.366339 -0.252584 -0.230025 -0.246013 -0.684122 0.190022 0.219964 0.212228 0.200682 0.198699 0.204723 0.264782 0.206113 0.203981 0.237142 0.257365 0.245431 0.229818 0.225365 0.203301 0.215766 0.208728 0.238533 0.223793 0.00000 8.73971345e-02 -8.11518044e-01 -1.84055529e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2221 -2.0627 -4.6782 5.1176 -87.3778 -91.2390 -111.6488 -1.9004 -2.1995 0.5232 9.3774 5.5162 -14.8936 -1.9004 -2.1995 0.5232 43.4220 -10.0730 3.3021 34.9250 -3.9773 -2.4452 11.6325 -15.8543 8.5586 7.2307 -3442.3957 -1554.1998 -849.5987 31.4992 -50.0610 10.9056 -88.8446 45.1591 -148.0705 -816.4753 -728.8327 -416.3408 -47.7654 3.3957 -2.6270 0 -749.1094812 3.874E-9 2.098E-5 6.9718853,4.1011717,-11.073057,-1.4128866,-1.6352538,0.38895 C01 [X(C14H19N1O2)] 0.0873971 -0.811518 -1.8405553 @ -0.000006190 0.000007031 0.000039329 0.000062882 0.000031887 -0.000004731 -0.000007170 -0.000023125 -0.000006410 -0.000007819 -0.000009964 -0.000014564 -0.000004607 -0.000004839 0.000016879 0.000006791 -0.000005136 0.000014971 0.000046908 0.000030657 -0.000029412 -0.000030034 0.000009548 -0.000003226 0.000002890 0.000032225 -0.000002800 0.000039453 0.000022264 -0.000022550 -0.000061772 -0.000110541 -0.000003236 -0.000039568 -0.000018960 0.000012472 -0.000022500 0.000005076 0.000006350 0.000037823 -0.000005166 -0.000010182 0.000006524 0.000025197 -0.000001465 -0.000042527 0.000027259 0.000050661 -0.000005701 -0.000010576 -0.000028883 -0.000004054 0.000003084 0.000000598 0.000000093 0.000012061 -0.000001424 0.000003828 0.000012171 -0.000001541 -0.000000250 0.000003807 0.000000787 0.000004341 0.000000632 -0.000005053 -0.000000164 0.000011346 -0.000000564 -0.000009861 -0.000000755 0.000003451 -0.000010293 -0.000014187 0.000003835 0.000002704 -0.000009058 -0.000004621 0.000013718 0.000003195 0.000001810 0.000008419 -0.000000197 0.000006322 0.000013600 -0.000003925 0.000003521 -0.000005304 0.000003872 -0.000000847 0.000005945 -0.000016296 -0.000003955 0.000001098 0.000005293 -0.000016493 0.000014673 -0.000010181 -0.000017684 0.000003025 -0.000007102 0.000015868 -0.000013285 0.000009490 0.000008747 -0.000003615 -0.000006088 -0.000005961 214.1552999999999 AuxInfo=1/0/N:17,16,4,14,15,5,6,12,13,7,8,10,11,9,3,1,2/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:36O1ONCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000088104 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,4,14,15,5,6,12,13,7,8,10,11,9,3,1,2/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:36O1ONCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24647.inp" -scrdir="/scratch/" chk=000088104-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 000088104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000062 0.053130 0.017348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.784630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.8741336465 208 484 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,4,14,15,5,6,12,13,7,8,10,11,9,3,1,2/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:36O1ONCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.809069 0.000000 2.330666 3.083635 0.000000 4.946320 5.474333 2.924466 0.000000 3.948950 5.458169 2.496344 1.547029 0.000000 4.645576 4.600927 2.490667 1.546435 2.539112 0.000000 2.800300 4.228521 1.480446 2.545586 1.544608 2.950519 0.000000 3.705100 3.065577 1.476050 2.553382 2.959980 1.548024 2.497896 0.000000 1.276448 2.868685 1.387538 4.234439 3.601735 3.649969 2.475606 2.544508 0.000000 2.412037 2.399837 2.498583 5.175164 4.866192 4.183871 3.863045 2.973631 1.515774 0.000000 3.520813 1.405743 3.229933 5.785835 5.708715 4.703871 4.600742 3.296473 2.585607 1.425443 0.000000 3.010230 3.695270 3.576404 5.998157 5.650985 4.930645 4.865413 4.019976 2.512149 1.414391 2.440859 0.000000 4.708831 2.488058 4.581598 6.992255 7.023422 5.759697 5.991273 4.470804 3.875428 2.467866 1.417334 2.820091 0.000000 4.341744 4.235520 4.830256 7.162164 6.970774 5.939134 6.194577 5.024845 3.827374 2.465112 2.831750 1.412333 2.451678 0.000000 5.034959 3.759817 5.230279 7.593054 7.562802 6.294490 6.662948 5.204080 4.352350 2.841654 2.447899 2.437932 1.412642 1.412026 0.000000 5.204196 1.476952 4.474973 6.594403 6.727196 5.721332 5.507073 4.243634 4.337099 3.753470 2.472423 4.909632 2.890208 5.143348 4.301320 0.000000 5.734735 2.410410 4.804782 6.573215 6.717261 5.995024 5.488121 4.592882 4.958743 4.795313 3.733955 6.097961 4.387240 6.527953 5.792042 1.526278 0.000000 5.452859 5.471056 3.327472 1.110327 2.181380 2.181012 2.826415 2.834337 4.711106 5.645333 6.035750 6.641884 7.264425 7.770336 8.037036 6.416008 6.156799 0.000000 5.825834 6.519666 3.933537 1.106312 2.195702 2.193378 3.510249 3.515805 5.173224 6.073085 6.747094 6.751539 7.891662 7.886884 8.393422 7.630775 7.626149 1.780609 0.000000 3.821234 5.878533 2.800363 2.186190 1.107392 2.827890 2.174102 3.378845 3.611248 4.818675 5.870615 5.339961 7.110556 6.671484 7.446538 7.246677 7.429712 3.097084 2.512769 0.000000 4.644273 6.298413 3.441308 2.196840 1.106855 3.506482 2.174735 3.957154 4.491915 5.848411 6.665535 6.656308 8.016980 8.003900 8.598893 7.506407 7.320752 2.500960 2.557010 1.784147 0.000000 5.643831 4.986747 3.434811 2.197305 3.507424 1.107224 3.948320 2.175314 4.558479 4.857841 5.144171 5.586670 6.043907 6.417359 6.614584 5.903518 6.151430 2.502167 2.554351 3.848664 4.361045 0.000000 4.570284 5.052564 2.795290 2.183083 2.824550 1.107951 3.369351 2.177327 3.662472 4.093052 4.848218 4.531024 5.799668 5.527545 6.085721 6.277122 6.752137 3.095144 2.507238 2.662580 3.844637 1.785218 0.000000 2.272260 4.625031 2.090468 3.513562 2.204828 3.929052 1.101968 3.410938 2.491355 4.003689 4.885201 4.879160 6.265186 6.259118 6.842224 5.937387 5.958443 3.855128 4.366715 2.488180 2.564868 4.974695 4.157205 0.000000 3.517086 4.168458 2.114182 2.839380 2.185038 3.382246 1.111275 2.796111 3.146275 4.420604 4.863128 5.596909 6.268706 6.853189 7.130849 5.244600 4.930207 2.667956 3.850992 3.091758 2.481557 4.196999 4.068024 1.795975 0.000000 4.314836 2.895869 2.116851 2.856514 3.403481 2.189289 2.808408 1.110368 3.205676 3.618462 3.567079 4.832215 4.734281 5.747099 5.698014 3.800478 3.840415 2.688159 3.864669 4.086225 4.219554 2.479954 3.094660 3.782207 2.649744 0.000000 3.909314 2.721125 2.110876 3.508315 3.939917 2.189537 3.427875 1.100709 2.642951 2.463532 2.617805 3.386577 3.589070 4.179930 4.255475 3.855339 4.539978 3.849967 4.354046 4.169605 4.985081 2.535278 2.477042 4.195474 3.786141 1.783762 0.000000 2.842687 4.555387 3.721667 5.945756 5.427592 5.031085 4.807852 4.361527 2.669221 2.158515 3.425561 1.095118 3.914576 2.182511 3.435437 5.865418 6.948084 6.716789 6.599644 4.925603 6.386777 5.801906 4.462961 4.682353 5.690644 5.294952 3.912346 0.000000 5.618969 2.764613 5.345465 7.643301 7.781614 6.410783 6.713273 5.090427 4.768648 3.462703 2.188835 3.913578 1.093635 3.437177 2.170572 2.567019 4.083396 7.789290 8.561851 7.972960 8.747415 6.565587 6.571597 7.045762 6.843963 5.148744 4.224108 5.007910 0.000000 5.058450 5.329789 5.709575 7.905309 7.684690 6.684305 7.020623 5.926275 4.689899 3.453281 3.926352 2.178859 3.445071 1.094638 2.181569 6.214824 7.615679 8.599244 8.542112 7.257066 8.713032 7.156786 6.132036 7.024151 7.761791 6.722646 5.089103 2.518406 4.341635 0.000000 6.100444 4.652590 6.308636 8.593258 8.626921 7.241116 7.749968 6.196796 5.447781 3.937449 3.437481 3.434596 2.171045 2.179881 1.095816 4.946233 6.470257 9.026746 9.363744 8.496998 9.673000 7.469635 7.011217 7.937525 8.198121 6.648815 5.199785 4.347770 2.487537 2.518401 0.000000 5.909842 2.123731 4.934080 6.775919 7.129839 5.739536 6.072216 4.389936 4.901646 4.129460 2.783375 5.151739 2.848353 5.196420 4.208817 1.109742 2.188972 6.605406 7.741457 7.624367 7.971973 5.730008 6.275774 6.627559 5.856719 3.954776 3.826515 6.161560 2.307979 6.227031 4.714133 0.000000 5.452799 2.119567 5.170200 7.528352 7.521499 6.648851 6.210494 5.137504 4.762627 4.040345 2.731433 5.034639 2.816284 5.094844 4.145000 1.109123 2.188608 7.406024 8.577603 7.970414 8.295249 6.898089 7.112222 6.483871 6.001165 4.805424 4.687440 6.019641 2.340372 6.115853 4.666926 1.802184 0.000000 6.800765 3.383602 5.900624 7.549439 7.768111 6.960371 6.566949 5.606038 6.040494 5.777355 4.604415 7.021913 5.019137 7.311023 6.425746 2.170021 1.105222 7.062933 8.577423 8.507445 8.342095 7.012558 7.741011 7.040379 5.956506 4.804781 5.496909 7.923581 4.496847 8.380124 6.969560 2.533626 2.535814 0.000000 5.347232 2.661091 4.725077 6.658242 6.564934 6.265803 5.211311 4.835963 4.787483 4.853716 3.982834 6.183152 4.798389 6.747500 6.150256 2.174755 1.103013 6.247191 7.745223 7.287305 7.068409 6.586833 7.007150 5.514806 4.596833 4.140358 4.936499 6.940910 4.636198 7.827819 6.898050 3.104753 2.531253 1.793059 0.000000 5.806822 2.664282 4.463894 5.796031 6.110848 5.295439 5.042128 4.036163 4.922504 4.927105 4.019137 6.278264 4.819507 6.825258 6.195428 2.177468 1.103754 5.275989 6.810422 6.905698 6.683565 5.358345 6.160288 5.677291 4.402312 3.117618 4.132751 7.062928 4.623436 7.915748 6.932823 2.536357 3.106436 1.792126 1.789252 0.000000 C14H19NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,4,14,15,5,6,12,13,7,8,10,11,9,3,1,2/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:36O1ONCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s2s10;s10;s11;s12;s13s14;s2;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6126983 0.3355876 0.2687486 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= 9870 NPrTT= 49869 LenC2= 9084 LenP2D= 29587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.15D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.762010962241 -748.634445304426 0.127565657815 -748.919439440910 -0.284994136484 -749.008090319911 -0.088650879002 -749.096256799787 -0.088166479875 -749.108186727744 -0.011929927957 -749.109297332008 -0.001110604264 -749.109472257849 -0.000174925841 -749.109491216047 -0.000018958198 -749.109424628919 0.000066587128 -749.109424707367 -0.000000078448 -749.109425100068 -0.000000392702 -749.109425194049 -0.000000093981 -749.109425243538 -0.000000049489 -749.109425246810 -0.000000003272 -749.109425246904 -0.000000000095 -749.109425246938 -0.000000000033 -749.109425246953 -0.000000000015 -749.109425247 18 7.453163371844e+02 -4.202820152676e+03 1.479520256598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812806. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 2.80D+02 6.20D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 8.51D+01 2.36D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.36D-01 5.85D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.19D-04 7.29D-04. 60 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.14D-08 7.70D-06. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.14D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 6.17D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 499 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.972 12.672 173.874 14.145 -2.721 124.871 303.483 22.697 320.662 39.416 -20.917 229.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2448.800S 2017-06-16T08:53:41.000+02:00 -18.79252 -18.71374 -14.01805 -9.98517 -9.96844 -9.96110 -9.92605 -9.91742 -9.91405 -9.91051 -9.90866 -9.90640 -9.90139 -9.89806 -9.89612 -9.89486 -9.89283 -0.96896 -0.92686 -0.84382 -0.77750 -0.72212 -0.71018 -0.69091 -0.68102 -0.66182 -0.61181 -0.58435 -0.57247 -0.55368 -0.53221 -0.52304 -0.49210 -0.47702 -0.45430 -0.43409 -0.42382 -0.41563 -0.41397 -0.39886 -0.39593 -0.38766 -0.37422 -0.36765 -0.35983 -0.35363 -0.35263 -0.33838 -0.33793 -0.32807 -0.32145 -0.31533 -0.30743 -0.30526 -0.28645 -0.28338 -0.28126 -0.27758 -0.27386 -0.23070 -0.19889 -0.18841 -0.18178 -0.04923 -0.02887 0.00130 0.05109 0.07466 0.08788 0.09309 0.09559 0.10132 0.10477 0.10966 0.11364 0.12100 0.12726 0.13616 0.14257 0.14962 0.15125 0.15709 0.16086 0.16597 0.16902 0.17370 0.17607 0.17821 0.18755 0.19308 0.19631 0.19931 0.20597 0.21688 0.22096 0.22716 0.23529 0.24500 0.24654 0.25693 0.26233 0.26476 0.27469 0.28607 0.28729 0.29608 0.29969 0.30083 0.31340 0.31655 0.32329 0.33398 0.34873 0.35658 0.35903 0.36255 0.36833 0.37462 0.38513 0.38928 0.40550 0.41191 0.41594 0.42222 0.42921 0.43890 0.44191 0.44842 0.45908 0.46502 0.47607 0.48555 0.49046 0.51321 0.51830 0.52584 0.55091 0.55543 0.56115 0.58426 0.61506 0.63121 0.65114 0.67494 0.67860 0.69671 0.72190 0.75268 0.77236 0.80211 0.83349 0.84242 0.86862 0.87423 0.88548 0.90201 0.91475 0.93625 0.94440 0.95688 0.96369 0.97717 0.98831 1.00791 1.02146 1.03113 1.04635 1.05479 1.07159 1.07773 1.09889 1.10199 1.12116 1.13799 1.14412 1.14841 1.15648 1.19214 1.20834 1.21621 1.22790 1.27216 1.27572 1.31317 1.33255 1.35910 1.46106 1.47889 1.51008 1.72205 1.82094 22.30192 22.48446 22.49787 22.52882 22.57618 22.58141 22.59653 22.60764 22.62360 22.66406 22.67102 22.67359 22.69634 22.78436 31.51913 41.56683 41.59115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.284305 -0.278015 -0.108134 -0.404608 -0.379600 -0.379578 -0.384036 -0.352925 0.128692 0.132599 0.252234 -0.349491 -0.366309 -0.252625 -0.230055 -0.246001 -0.684175 0.190052 0.219994 0.212219 0.200679 0.198683 0.204682 0.264747 0.206121 0.203967 0.237091 0.257345 0.245412 0.229818 0.225367 0.203321 0.215750 0.208738 0.238553 0.223794 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 O O N C C C C C C C C C C C C C C -0.284305 -0.278015 -0.108134 0.005438 0.033298 0.023788 0.086831 0.088134 0.128692 0.132599 0.252234 -0.092146 -0.120897 -0.022807 -0.004689 0.173070 -0.013090 0.00000 -1.82562580e-01 1.25166615e+00 -1.56649780e+00 1.90971635e+02 1.26721913e+01 1.73874357e+02 1.41450421e+01 -2.72149796e+00 1.24871225e+02 -13.9964 -8.6106 -1.6073 -0.0003 0.0003 0.0006 26.1623 47.5004 64.0424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8760 47.4402 64.0049 66.6338 76.9019 106.9451 120.5685 167.6792 195.3611 213.5335 246.3030 257.3364 273.6554 305.2606 346.8946 357.9946 382.9658 413.4018 429.9052 451.2439 497.4192 523.1210 578.6446 593.8360 618.3839 684.0744 699.4661 754.8412 760.3314 769.3958 801.8060 821.8013 825.0583 846.7113 855.2108 877.2108 905.1301 919.6445 940.2369 948.1076 976.2687 995.7629 1033.8888 1037.6877 1047.7642 1084.1970 1089.4505 1113.4342 1120.6572 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3.0728 1.3046 2.5747 2.5332 1.0906 1.1097 1.0559 1.0882 1.0954 1.6124 1.1079 1.2130 1.2060 8.4571 7.1958 6.3126 1.0691 1.0555 1.0697 1.0638 1.0609 1.0611 1.0363 1.1072 1.0960 1.1024 1.1029 1.0932 1.0932 1.0991 1.1012 1.0855 1.0901 1.0939 1.0998 0.0016 0.0043 0.0116 0.0086 0.0122 0.0205 0.0198 0.0611 0.0726 0.0794 0.0466 0.0952 0.1619 0.1586 0.2431 0.3729 0.1625 0.3649 0.3804 0.4029 0.4501 0.3864 0.7466 0.9909 1.0732 1.0920 1.8916 0.5211 1.0578 1.3111 0.5642 1.1542 0.4764 0.6039 0.6240 1.3759 1.5808 1.3692 0.7261 0.6969 0.7449 1.6021 1.7308 1.4885 1.3352 1.6134 1.0557 1.6019 1.4552 1.4800 1.0911 1.0183 1.5573 0.8943 2.9440 1.8253 1.6990 1.2425 1.0731 1.2092 1.4401 1.2932 1.4392 1.5865 1.5779 1.5903 1.7839 3.4495 1.5030 3.0321 3.0721 1.3598 1.3942 1.3280 1.3705 1.3829 2.0547 1.4173 1.5667 1.5827 12.0145 10.6743 9.5598 5.4860 5.4309 5.5192 5.5121 5.5590 5.5780 5.4799 5.9275 5.9464 6.0192 6.0588 6.1256 6.1453 6.1945 6.2578 6.2720 6.3539 6.4381 6.5184 1.2637 0.1954 4.2682 0.2479 1.8545 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