Gaussian 09 GINC-KIMIK2026 CBGUSER 000102465 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,8,10,6,5,4,11,7,3,2,1/E:(4,5)/CRV:12.3,14.1/rA:42OOO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s1;s4;s6;s7;s2s3s4;s7;s7;s8;s10;s9;s4;s5;s5;s6;s6;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3249.inp" -scrdir="/scratch/" chk=000102465.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 000102465 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 7 11 11 5 8 11 17 6 18 19 9 20 21 10 12 13 14 22 23 16 26 27 15 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.458 1.4207 1.3681 1.224 1.539 1.5387 1.5226 1.0992 1.534 1.097 1.0973 1.529 1.0961 1.0968 1.5414 1.5294 1.532 1.5236 1.0971 1.0972 1.5204 1.0962 1.0962 1.5245 1.0979 1.0969 1.0948 1.0952 1.0965 1.0956 1.0962 1.0957 1.0942 1.0945 1.0946 1.095 1.0937 1.0942 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 2 1 5 5 5 8 8 11 4 4 4 6 6 18 5 5 5 9 9 20 1 1 1 10 10 12 4 4 4 14 14 22 6 6 6 16 16 26 7 7 7 15 15 24 2 2 3 7 7 7 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 10 10 10 37 37 38 9 9 9 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 11 8 11 17 11 17 17 6 18 19 18 19 19 9 20 21 20 21 21 10 12 13 12 13 13 14 22 23 22 23 23 16 26 27 26 27 27 15 24 25 24 25 25 3 4 4 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.3341 106.6621 112.8017 111.6924 107.1073 109.8118 107.1395 108.0371 112.2882 109.3692 109.5047 109.3145 109.1957 107.0272 111.2294 110.3754 109.3952 108.8753 109.7113 107.1644 109.3964 107.407 107.8977 112.3723 109.9298 109.7073 114.9504 108.8357 109.6638 108.0313 108.4941 106.5283 111.4837 109.8698 109.8557 109.0579 109.2346 107.238 114.5101 109.152 111.0974 108.1738 107.6894 105.8234 125.8916 109.3381 124.7664 111.6455 111.5066 110.6402 108.7845 108.2691 105.7695 111.1205 110.8571 112.4386 108.3194 107.3595 106.5217 111.4016 110.8447 110.1691 108.3313 107.8547 108.1241 109.8573 111.5897 111.4627 107.4038 107.7602 108.6068 110.2594 111.0036 110.9991 108.0849 108.0867 108.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 7 2 2 2 1 1 8 8 8 11 11 11 17 17 17 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 12 12 12 4 4 4 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 7 7 7 24 24 24 25 25 25 1 1 1 1 2 2 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 7 7 7 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 11 10 12 13 3 4 6 18 19 6 18 19 6 18 19 14 22 23 14 22 23 14 22 23 2 3 2 3 2 3 9 20 21 9 20 21 9 20 21 16 26 27 16 26 27 16 26 27 15 24 25 15 24 25 15 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 40 41 42 40 41 42 40 41 42 37 38 39 37 38 39 37 38 39 -179.996 57.7704 179.9976 -61.7979 0.6948 -179.9951 176.2518 54.7179 -62.2707 -59.4904 178.9757 61.9871 58.6146 -62.9192 -179.9078 -172.8463 -51.5527 64.6212 61.8695 -176.8369 -60.663 -55.2281 66.0655 -177.7606 118.0385 -62.6418 -116.0434 63.2762 0.4913 179.8109 179.1919 58.2275 -59.4511 -59.243 179.7927 62.1141 57.5377 -63.4267 178.8947 178.2115 57.1902 -60.554 -59.9478 179.0309 61.2867 57.0394 -63.9819 178.2739 59.204 -179.3818 -63.0619 -59.9982 61.416 177.7358 177.513 -61.0728 55.247 -176.3997 -54.4792 62.9446 -56.0408 65.8796 -176.6965 66.5736 -171.506 -54.0821 -172.9581 -52.4439 66.6727 67.8119 -171.6739 -52.5573 -56.2395 64.2747 -176.6087 -63.5309 57.1791 176.8136 174.7382 -64.5519 55.0827 59.6283 -179.6618 -60.0272 179.9586 -60.2951 60.2129 -58.5474 61.1989 -178.2931 58.3631 178.1094 -61.3826 -176.7682 64.2243 -57.3965 61.2823 -57.7252 -179.346 -52.6674 -171.6748 66.7044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10016 LenP2D= 31664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.98D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00254 0.00258 0.00310 0.00335 0.00367 0.00377 0.00440 0.00454 0.00461 0.00496 0.00828 0.01658 0.03098 0.03419 0.03435 0.03502 0.03558 0.03679 0.03942 0.04053 0.04303 0.04607 0.04764 0.04813 0.04819 0.04845 0.04887 0.05497 0.05519 0.05539 0.05551 0.05580 0.05587 0.05613 0.05619 0.05667 0.05755 0.05811 0.06379 0.07395 0.08355 0.08413 0.08472 0.08515 0.08628 0.12220 0.12258 0.12343 0.12362 0.12458 0.15509 0.15799 0.15840 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16033 0.16066 0.16227 0.16293 0.16702 0.17038 0.17416 0.17786 0.21444 0.21896 0.21912 0.22083 0.22243 0.22682 0.24568 0.25249 0.25640 0.28348 0.28507 0.28657 0.29101 0.29168 0.29593 0.29884 0.29998 0.30230 0.30464 0.31932 0.33790 0.33915 0.33983 0.33988 0.34006 0.34026 0.34028 0.34048 0.34090 0.34100 0.34110 0.34121 0.34149 0.34187 0.34217 0.34240 0.34264 0.34277 0.34285 0.34289 0.34298 0.34323 0.34360 0.34427 0.34563 0.37012 0.38735 0.42418 0.51011 0.90921 RFO step: Lambda=-6.69193530D-08. 1 2 3 0.00153099 0.00000117 0.00000000 0.00000063 0.00000022 0.00000022 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 A73 A74 A75 A76 A77 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 D95 D96 D97 D98 D99 D100 D101 D102 2.92869 2.84206 2.66395 2.34821 2.93823 2.93851 2.89946 2.09315 2.91903 2.09562 2.09387 2.92120 2.09566 2.09782 2.93188 2.92149 2.91268 2.91607 2.09370 2.09184 2.91729 2.09668 2.09572 2.91492 2.09496 2.09036 2.08793 2.08289 2.08457 2.08895 2.08612 2.08460 2.08923 2.09080 2.08821 2.08831 2.08765 2.08690 2.08915 2.09093 2.09056 1.85307 1.92881 1.95284 1.90371 1.90503 1.90242 1.90474 1.89423 1.99012 1.88099 1.89572 1.90996 1.91476 1.86819 1.96716 1.91431 1.91195 1.90232 1.90834 1.85646 1.93189 1.73536 1.92017 1.97496 1.94651 1.94449 1.98691 1.87841 1.89195 1.91476 1.91838 1.86940 1.96959 1.90750 1.90342 1.91265 1.91177 1.85539 2.00720 1.87789 1.88009 1.92351 1.90761 1.86163 2.19232 1.88103 2.20983 1.90320 1.94473 1.93051 1.89632 1.89675 1.89144 1.92348 1.92688 1.93410 1.89372 1.89237 1.89229 1.94328 1.94238 1.93356 1.88217 1.87688 1.88288 1.92736 1.95631 1.92811 1.87722 1.88818 1.88439 1.94558 1.93817 1.93580 1.88162 1.88142 1.87853 -3.10049 1.06066 -3.14098 -1.09855 -0.00513 3.13455 3.06891 0.94493 -1.07334 -1.10807 3.05114 1.03287 0.95891 -1.16507 3.09985 -3.07093 -0.94477 1.07163 1.10530 -3.05173 -1.03532 -0.96076 1.16540 -3.10138 2.04407 -1.09947 -2.10230 1.03735 -0.02965 3.10999 -3.10292 1.05742 -0.97407 -0.99502 -3.11786 1.13384 1.04977 -1.07308 -3.10457 -3.13417 1.01617 -1.00539 -1.00455 -3.13739 1.12424 1.01812 -1.11472 -3.13627 0.94150 3.09200 -1.19008 -0.98899 1.16152 -3.12057 3.08548 -1.04720 0.95389 -3.06311 -0.96998 1.13518 -1.01370 1.07943 -3.09860 1.19610 -2.99397 -0.88880 -3.03408 -0.94236 1.15443 1.09843 -3.09303 -0.99624 -1.12684 0.96488 3.06167 -1.09327 1.00722 3.10205 3.08401 -1.09869 0.99614 1.03279 3.13328 -1.05507 3.13857 -1.04611 1.04195 -1.01467 1.08383 -3.11129 1.01449 3.11299 -1.08214 -3.01320 1.17725 -0.92509 1.14399 -0.94874 -3.05109 -0.89653 -2.98927 1.19157 0.00003 -0.00004 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00014 0.00009 0.00014 0.00016 0.00012 0.00017 -0.00023 -0.00025 -0.00021 -0.00019 -0.00021 -0.00017 -0.00024 -0.00026 -0.00022 -0.00017 -0.00005 -0.00021 -0.00037 -0.00025 -0.00041 -0.00046 -0.00034 -0.00050 -0.00143 -0.00135 -0.00130 -0.00123 -0.00115 -0.00111 -0.00125 -0.00116 -0.00112 -0.00112 -0.00113 -0.00108 -0.00100 -0.00101 -0.00095 -0.00115 -0.00115 -0.00110 0.00009 0.00013 0.00012 0.00008 0.00012 0.00011 -0.00003 0.00001 0.00000 -0.00005 -0.00004 -0.00006 -0.00002 -0.00002 -0.00004 -0.00007 -0.00006 -0.00009 -0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00007 0.00004 -0.00003 0.00004 0.00003 0.00008 0.00009 0.00000 -0.00002 -0.00007 -0.00007 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00012 0.00018 0.00005 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00001 0.00003 -0.00006 -0.00003 -0.00002 -0.00007 -0.00004 0.00000 -0.00002 -0.00003 -0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00011 -0.00008 0.00003 0.00004 0.00022 -0.00011 0.00013 -0.00004 -0.00013 0.00000 0.00004 -0.00002 -0.00005 0.00005 0.00004 0.00003 0.00002 -0.00009 0.00012 -0.00008 -0.00014 0.00012 -0.00008 0.00006 -0.00007 0.00002 -0.00013 0.00005 0.00003 0.00009 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00006 0.00019 -0.00025 -0.00011 0.00010 0.00002 0.00004 -0.00015 0.00004 0.00011 0.00005 -0.00005 -0.00012 0.00006 -0.00010 0.00017 -0.00016 0.00006 -0.00017 0.00006 0.00010 0.00012 -0.00007 -0.00002 0.00006 0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00005 -0.00009 0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00188 0.00028 0.00043 0.00040 0.00052 0.00079 0.00016 0.00010 0.00021 0.00009 0.00003 0.00014 -0.00007 -0.00013 -0.00002 0.00012 0.00016 0.00022 0.00026 0.00030 0.00036 0.00024 0.00028 0.00034 -0.00202 -0.00175 -0.00218 -0.00191 -0.00196 -0.00168 0.00014 0.00010 0.00016 0.00018 0.00014 0.00019 0.00019 0.00015 0.00020 -0.00031 -0.00036 -0.00030 -0.00026 -0.00031 -0.00025 -0.00034 -0.00039 -0.00032 0.00012 0.00019 0.00005 0.00008 0.00014 0.00000 -0.00003 0.00003 -0.00010 -0.00207 -0.00200 -0.00190 -0.00192 -0.00185 -0.00175 -0.00189 -0.00182 -0.00172 -0.00164 -0.00163 -0.00155 -0.00164 -0.00163 -0.00155 -0.00178 -0.00177 -0.00169 0.00017 0.00018 0.00020 0.00015 0.00016 0.00018 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00004 0.00006 0.00000 -0.00002 0.00000 -0.00005 -0.00008 -0.00008 0.00000 0.00004 0.00004 0.00012 -0.00007 -0.00007 0.00001 2.92866 2.84209 2.66398 2.34829 2.93832 2.93851 2.89943 2.09308 2.91896 2.09563 2.09385 2.92117 2.09565 2.09781 2.93200 2.92167 2.91273 2.91606 2.09366 2.09180 2.91727 2.09667 2.09572 2.91486 2.09490 2.09035 2.08795 2.08283 2.08454 2.08893 2.08605 2.08457 2.08922 2.09078 2.08818 2.08825 2.08764 2.08689 2.08911 2.09091 2.09054 1.85312 1.92885 1.95273 1.90363 1.90506 1.90247 1.90496 1.89413 1.99025 1.88095 1.89559 1.90996 1.91480 1.86817 1.96711 1.91436 1.91198 1.90235 1.90835 1.85637 1.93202 1.73528 1.92002 1.97508 1.94643 1.94455 1.98685 1.87843 1.89183 1.91482 1.91841 1.86950 1.96959 1.90752 1.90343 1.91268 1.91177 1.85533 2.00739 1.87764 1.87998 1.92360 1.90763 1.86166 2.19217 1.88107 2.20994 1.90325 1.94468 1.93039 1.89638 1.89665 1.89161 1.92331 1.92694 1.93392 1.89378 1.89247 1.89241 1.94321 1.94236 1.93362 1.88222 1.87686 1.88287 1.92736 1.95633 1.92814 1.87722 1.88823 1.88430 1.94560 1.93814 1.93578 1.88165 1.88144 1.87851 -3.09861 1.06094 -3.14055 -1.09815 -0.00461 3.13534 3.06907 0.94503 -1.07313 -1.10798 3.05117 1.03301 0.95884 -1.16520 3.09983 -3.07080 -0.94461 1.07185 1.10557 -3.05142 -1.03496 -0.96051 1.16568 -3.10105 2.04205 -1.10121 -2.10448 1.03545 -0.03161 3.10831 -3.10278 1.05752 -0.97391 -0.99484 -3.11772 1.13403 1.04995 -1.07293 -3.10437 -3.13449 1.01581 -1.00568 -1.00481 -3.13770 1.12399 1.01778 -1.11510 -3.13660 0.94162 3.09219 -1.19003 -0.98891 1.16166 -3.12057 3.08545 -1.04717 0.95379 -3.06518 -0.97198 1.13328 -1.01562 1.07758 -3.10035 1.19421 -2.99578 -0.89052 -3.03573 -0.94399 1.15288 1.09679 -3.09466 -0.99779 -1.12863 0.96311 3.05998 -1.09310 1.00739 3.10225 3.08415 -1.09853 0.99632 1.03277 3.13327 -1.05506 3.13857 -1.04609 1.04191 -1.01463 1.08389 -3.11129 1.01447 3.11299 -1.08219 -3.01328 1.17717 -0.92510 1.14403 -0.94871 -3.05097 -0.89660 -2.98934 1.19158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.006420 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288301e-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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 7 11 11 5 8 11 17 6 18 19 9 20 21 10 12 13 14 22 23 16 26 27 15 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.5498 1.504 1.4097 1.2426 1.5548 1.555 1.5343 1.1076 1.5447 1.109 1.108 1.5458 1.109 1.1101 1.5515 1.546 1.5413 1.5431 1.1079 1.107 1.5438 1.1095 1.109 1.5425 1.1086 1.1062 1.1049 1.1022 1.1031 1.1054 1.1039 1.1031 1.1056 1.1064 1.105 1.1051 1.1047 1.1043 1.1055 1.1065 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A73 A74 A75 A76 A77 2 1 5 5 5 8 8 11 4 4 4 6 6 18 5 5 5 9 9 20 1 1 1 10 10 12 4 4 4 14 14 22 6 6 6 16 16 26 7 7 7 15 15 24 2 2 3 7 7 7 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 10 10 10 37 37 38 9 9 9 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 11 8 11 17 11 17 17 6 18 19 18 19 19 9 20 21 20 21 21 10 12 13 12 13 13 14 22 23 22 23 23 16 26 27 26 27 27 15 24 25 24 25 25 3 4 4 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 106.1733 110.5127 111.8897 109.0744 109.1502 109.0009 109.1335 108.5315 114.0257 107.7729 108.6167 109.4326 109.7075 107.0394 112.7097 109.6819 109.5465 108.995 109.3396 106.367 110.6893 99.4288 110.0174 113.1569 111.527 111.4109 113.8417 107.6252 108.401 109.7079 109.9151 107.109 112.8491 109.2918 109.058 109.5869 109.5361 106.3062 115.0043 107.595 107.721 110.2088 109.2978 106.6635 125.6107 107.7752 126.614 109.0456 111.425 110.6102 108.6509 108.676 108.3714 110.207 110.402 110.8155 108.5022 108.4249 108.4202 111.3416 111.2901 110.785 107.8402 107.5373 107.8809 110.4298 112.0883 110.4723 107.5569 108.1849 107.9678 111.4736 111.0492 110.913 107.8091 107.7973 107.6317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 7 2 2 2 1 1 8 8 8 11 11 11 17 17 17 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 12 12 12 4 4 4 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 7 7 7 24 24 24 25 25 1 1 1 1 2 2 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 7 7 7 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 11 10 12 13 3 4 6 18 19 6 18 19 6 18 19 14 22 23 14 22 23 14 22 23 2 3 2 3 2 3 9 20 21 9 20 21 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-62.0018 -172.6438 67.4514 -53.004 65.5458 -54.359 -174.8144 -51.3676 -171.2724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,10,6,5,4,11,7,3,2,1/E:(4,5)/CRV:12.3,14.1/rA:42OOO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s1;s4;s6;s7;s2s3s4;s7;s7;s8;s10;s9;s4;s5;s5;s6;s6;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458004 0.000000 2.536336 2.309397 0.000000 3.643405 2.360008 2.437636 0.000000 4.603363 3.452693 3.084675 1.538954 0.000000 4.527976 3.530109 3.616475 2.551918 1.534011 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2.513506 2.895075 4.831202 5.012824 6.258707 6.252466 1.551482 5.717680 7.745719 0.000000 2.433158 1.409702 1.242619 1.534326 2.516135 3.078456 3.702089 2.515105 4.500027 4.168388 0.000000 2.326746 3.724625 4.897776 6.073124 6.977736 6.693007 1.545987 6.980077 7.987397 2.585275 4.759619 0.000000 2.494899 2.901593 4.865297 5.056506 5.751035 5.125291 1.541321 6.306117 6.387257 2.556895 4.200434 2.550587 0.000000 4.688310 3.605462 3.644345 2.595967 3.968003 5.190726 5.548828 1.543116 6.511295 5.097047 3.071122 6.692256 6.300165 0.000000 3.016250 3.510363 4.872128 5.362235 6.759944 7.053847 2.609512 5.687257 8.575371 1.542510 4.446703 3.113670 3.959812 4.774532 0.000000 6.537607 5.751976 5.884407 5.173719 3.952844 2.574119 7.203012 6.499605 1.543761 8.159236 5.477789 8.155643 6.374649 7.761242 9.178217 0.000000 3.882128 2.335342 3.330981 1.107647 2.185030 2.806637 4.593555 2.184943 4.240678 4.602885 2.159010 6.007821 4.656436 2.802778 5.146626 5.266859 0.000000 5.701557 4.323891 4.090559 2.167940 1.108954 2.180745 6.694065 2.743729 2.793805 7.005482 3.464527 7.956810 6.591189 4.176050 7.497459 4.238430 2.535851 0.000000 4.975712 3.929069 2.836623 2.178356 1.108027 2.183602 6.231945 2.816055 2.822504 6.806484 2.730030 7.246505 6.333082 4.272649 7.155186 4.254734 3.091057 1.782589 0.000000 3.901586 3.091759 3.184647 2.856462 2.183978 1.108974 4.825150 4.310067 2.176090 5.748868 2.736284 5.827871 4.436014 5.386630 6.566598 2.793576 3.153481 3.098115 2.528025 0.000000 4.742263 3.526459 4.309848 2.817740 2.183084 1.110119 5.352935 4.241109 2.181412 5.924334 3.430321 6.638682 4.742445 5.277163 6.881829 2.805573 2.568927 2.546281 3.099435 1.776515 0.000000 5.711893 4.343076 4.069289 2.165374 2.740962 4.174875 6.696708 1.107938 5.159934 6.550420 3.461666 7.956862 7.054044 2.182162 6.597745 6.571421 2.533146 2.442000 3.085959 4.761366 4.359062 0.000000 4.988764 3.951666 2.804113 2.174869 2.811527 4.271106 6.235430 1.106951 5.289120 6.306583 2.726153 7.247192 6.843188 2.184088 6.141344 6.702069 3.088086 3.084184 2.596894 4.504569 4.786891 1.781707 0.000000 3.451466 3.892743 5.904279 6.003048 7.202455 7.069398 2.162393 6.743083 8.526136 1.108603 5.222316 2.857353 2.769563 6.083180 2.188555 8.801453 5.486674 7.916012 7.808065 6.564356 6.633201 7.520685 7.381200 0.000000 2.800386 2.547955 4.711127 4.351941 5.625931 5.673612 2.162284 5.062116 7.185998 1.106170 3.817092 3.515143 2.727442 4.472097 2.175023 7.671165 3.768368 6.255678 6.300195 5.344775 5.232740 5.779007 5.796073 1.776485 0.000000 6.841096 5.692471 5.577832 4.245761 2.801640 2.180345 7.693008 5.227580 1.109517 8.347907 5.086692 8.846865 7.141356 6.632673 9.156551 2.182345 4.420852 2.564154 3.156025 3.092002 2.534984 5.003063 5.438701 9.122834 7.675002 0.000000 6.281423 5.426479 4.753191 4.261215 2.792887 2.176933 7.330481 5.271515 1.109006 8.217522 4.637821 8.251491 6.939006 6.707848 8.913578 2.181309 4.775151 3.103627 2.586733 2.529202 3.093574 5.345194 5.179426 9.066918 7.744641 1.775353 0.000000 3.319104 4.578702 5.961134 6.955697 7.893104 7.540352 2.173854 7.864469 8.831682 2.807802 5.729544 1.104883 2.854784 7.474325 3.412568 8.898069 6.765332 8.832370 8.239259 6.706671 7.369828 8.806222 8.210069 2.634208 3.808561 9.670168 9.170899 0.000000 2.520076 3.979898 4.768404 6.207963 7.211529 7.136262 2.202237 6.906471 8.461151 2.872894 4.817904 1.102216 3.511549 6.494008 2.813612 8.781058 6.268390 8.198615 7.368542 6.285536 7.190088 7.943922 7.066319 3.290093 3.856677 9.309124 8.623998 1.792921 0.000000 2.594178 4.027877 4.912279 6.285799 6.973149 6.530273 2.192610 7.314038 7.685148 3.538065 4.916804 1.103106 2.737173 7.237307 4.140469 7.724854 6.318835 8.006512 7.155616 5.559399 6.571948 8.287975 7.489308 3.832962 4.339525 8.626930 7.880090 1.793926 1.788336 0.000000 3.454214 3.919592 5.941821 6.058116 6.777320 6.101466 2.185103 7.269799 7.314764 2.830022 5.263441 2.837759 1.105424 7.148375 4.287355 7.173593 5.555190 7.565084 7.406814 5.454156 5.613127 7.984760 7.861725 2.586930 3.106873 8.037100 7.924834 2.698404 3.871827 3.106925 0.000000 2.703080 3.251001 4.819191 5.275776 5.715905 4.899585 2.186465 6.630024 5.997789 3.516238 4.331094 2.765607 1.103925 6.832324 4.782986 5.825379 5.032921 6.626595 6.187517 4.061439 4.655374 7.387908 7.045360 3.788145 3.734590 6.861864 6.472804 3.195853 3.748676 2.491684 1.793076 0.000000 2.806215 2.579725 4.752906 4.412471 5.076674 4.443648 2.191111 5.712373 5.739772 2.791381 3.863810 3.511690 1.103124 5.789071 4.230631 5.794622 3.848458 5.806030 5.802488 3.947990 3.895570 6.339194 6.368482 3.106963 2.501156 6.380674 6.409859 3.864884 4.358616 3.748898 1.791555 1.790285 0.000000 3.975089 3.197985 3.157101 2.891821 4.341833 5.428620 4.872472 2.201189 6.820953 4.451729 2.772314 5.861465 5.834474 1.105570 3.933225 7.985720 3.190790 4.791665 4.535684 5.397509 5.575858 3.109840 2.537584 5.481922 4.034883 7.108717 6.957796 6.663026 5.548873 6.435822 6.679881 6.361048 5.503807 0.000000 4.802919 3.616873 4.296951 2.853318 4.274633 5.319314 5.393813 2.201172 6.694059 4.732737 3.461815 6.668590 6.019272 1.106405 4.567766 7.842064 2.609153 4.391748 4.820214 5.575627 5.171464 2.558904 3.111733 5.609619 3.946369 6.758866 7.061324 7.332285 6.586585 7.300588 6.761690 6.680674 5.406489 1.787711 0.000000 5.684499 4.687630 4.466632 3.549621 4.765216 6.106379 6.550879 2.193747 7.331433 6.009099 4.071424 7.620991 7.372783 1.105032 5.497374 8.658592 3.810148 4.825403 4.948490 6.362792 6.239312 2.512915 2.537075 6.967093 5.419407 7.364303 7.456340 8.391216 7.324060 8.194722 8.199303 7.916653 6.878246 1.783154 1.787738 0.000000 3.987972 4.185546 5.596701 5.742775 7.224250 7.629561 3.551751 5.874122 9.172480 2.188737 5.067204 4.156601 4.739138 4.746014 1.105086 9.839517 5.417985 7.839114 7.687708 7.271309 7.375063 6.683094 6.422809 2.569915 2.464548 9.651481 9.563233 4.313232 3.878611 5.207659 4.964419 5.662105 4.850372 4.019891 4.381459 5.338183 0.000000 3.478745 4.323121 5.466592 6.294739 7.638376 7.871384 2.958472 6.627128 9.360958 2.209380 5.227680 2.885494 4.373139 5.729274 1.104736 9.893054 6.156526 8.439978 7.950708 7.277318 7.753346 7.584920 6.974971 2.523658 3.106308 10.015030 9.643176 3.016149 2.356110 3.934183 4.568803 5.098082 4.872164 4.802918 5.611035 6.394939 1.782748 0.000000 2.635012 3.042377 3.973141 4.673691 6.080390 6.536734 2.824275 4.869090 8.042757 2.188718 3.688921 3.373274 4.244561 3.994024 1.104340 8.778971 4.655014 6.840805 6.358422 6.061307 6.512848 5.848275 5.200094 3.104937 2.573819 8.622420 8.277385 3.965380 2.911719 4.242156 4.810736 4.921240 4.437887 3.039196 4.010177 4.698900 1.789556 1.786815 0.000000 7.591219 6.826366 6.789045 6.109883 4.770336 3.537617 8.282917 7.343804 2.203389 9.261997 6.468306 9.187564 7.441004 8.678026 10.268803 1.105529 6.253325 4.921844 4.945683 3.809847 3.821940 7.332370 7.474458 9.900712 8.775076 2.529820 2.528720 9.932153 9.805543 8.702799 8.215429 6.844625 6.880460 8.944588 8.795638 9.524101 10.933476 10.974906 9.845221 0.000000 6.637312 5.779253 6.328287 5.330533 4.281361 2.842655 7.099996 6.710256 2.198749 7.955234 5.726852 8.149541 6.109765 7.864370 9.092529 1.106473 5.190047 4.471966 4.822722 3.157481 2.621362 6.729753 7.081631 8.498125 7.396931 2.549380 3.108350 8.791520 8.864548 7.794730 6.799231 5.655949 5.426872 8.132324 7.788565 8.796830 9.690323 9.844000 8.807245 1.787379 0.000000 6.055035 5.515175 5.608781 5.341016 4.273357 2.838616 6.703511 6.742386 2.196875 7.817578 5.328232 7.495636 5.871731 7.926149 8.845916 1.106274 5.495269 4.801151 4.466170 2.604470 3.167078 6.986841 6.880713 8.438182 7.469501 3.107877 2.545583 8.236754 8.137846 6.954838 6.666903 5.175696 5.462361 7.998043 8.052168 8.872139 9.601356 9.462900 8.466910 1.787083 1.785961 0.000000 0.5829798 0.2845924 0.2147881 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= 205 205 206 206 206 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 9959 LenP2D= 31246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.29D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -735.096228120104 -735.009854854290 0.086373265814 -735.358557989697 -0.348703135407 -735.241811986193 0.116746003503 -735.561105928699 -0.319293942506 -735.607234850412 -0.046128921713 -735.614080829543 -0.006845979131 -735.614919256326 -0.000838426783 -735.614965229213 -0.000045972888 -735.614970473593 -0.000005244379 -735.615205232118 -0.000234758525 -735.615205660875 -0.000000428757 -735.615205501464 0.000000159411 -735.615205713407 -0.000000211943 -735.615205727756 -0.000000014350 -735.615205728786 -0.000000001030 -735.615205728869 -0.000000000083 -735.615205728876 -0.000000000006 -735.615205729 18 7.329154480824e+02 -4.164245058602e+03 1.471270127427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45539723e-01 1.83722947e-01 -1.23590768e+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 42 8 8 8 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 1 1 1 1 1 -0.013074033 0.002618512 0.050827610 0.011641596 -0.005459062 -0.023822549 -0.001307429 -0.000649554 0.032105319 -0.001097857 -0.004006056 -0.011136117 -0.006651756 0.004700911 0.005169742 0.006430102 -0.007284716 0.002429683 -0.017598857 0.018568654 -0.039510717 0.003198432 -0.004109271 0.004652740 -0.003508305 0.002568138 -0.002117165 -0.009779025 -0.002374366 -0.005354568 0.030639271 -0.018152981 -0.012912829 0.004858298 -0.004234878 0.014803258 0.001651943 0.009412668 -0.007368796 -0.002345583 0.000468977 -0.000795352 -0.002491050 -0.003072389 0.000783148 0.004870356 0.004130768 0.000639942 -0.002934938 0.002258945 -0.006532454 0.002942913 -0.004357482 -0.004610955 0.001375749 -0.001996103 0.006571800 -0.005628850 0.003266753 0.004261575 -0.002428481 0.002513908 -0.007457349 0.006950978 -0.000068219 -0.003666120 0.002880994 0.000590726 0.006748771 -0.003098858 0.006117596 -0.003184893 0.006777648 0.002201868 -0.001630533 0.005289956 -0.005416297 -0.003593322 0.001808972 -0.003188963 0.006925812 -0.001825486 0.000286440 -0.005533747 -0.003822401 -0.004877219 0.002014306 0.003163776 0.005018412 0.001392537 -0.004520622 0.003719603 -0.002317064 0.000908038 0.003823247 0.005331970 0.001749679 -0.004196309 -0.003078214 -0.006335640 0.001755843 0.003592607 -0.003275635 0.001088901 -0.007222404 -0.000852692 -0.006681947 0.000286278 -0.002571217 -0.004946710 -0.004050352 -0.005456545 0.000639817 0.004823699 0.003747731 -0.002812541 0.005016968 0.006097588 0.005228087 0.000678822 -0.001810915 0.002434137 -0.006672915 -0.004567844 0.004472155 0.003511826 0.050827610 0.009145341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.633910547308 -735.633953966763 -0.000043419455 -735.634189663373 -0.000235696610 -735.634182854688 0.000006808685 -735.634190515996 -0.000007661308 -735.634190589680 -0.000000073684 -735.634190653146 -0.000000063467 -735.634190663142 -0.000000009996 -735.634190663278 -0.000000000136 -735.634190663296 -0.000000000018 -735.634190663307 -0.000000000011 -735.634190663 11 7.318356378459e+02 -4.111127419773e+03 1.445541812621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837493 -18.814062 -18.756125 -10.020051 -9.965372 -9.919593 -9.899397 -9.896566 -9.895561 -9.892374 -9.888455 -9.887931 -9.886730 -9.883569 -9.879716 -9.878601 -1.021839 -0.951035 -0.863001 -0.745578 -0.719852 -0.706067 -0.665543 -0.662479 -0.630094 -0.616690 -0.565862 -0.561556 -0.549008 -0.512834 -0.499070 -0.474147 -0.454516 -0.432500 -0.420214 -0.411258 -0.405794 -0.398233 -0.382751 -0.381052 -0.373905 -0.372052 -0.364268 -0.357247 -0.349961 -0.346154 -0.340536 -0.332542 -0.326640 -0.319626 -0.318526 -0.315295 -0.302855 -0.301101 -0.297216 -0.293014 -0.291476 -0.284436 -0.280053 -0.276222 -0.275595 -0.268069 -0.221052 -0.210529 -0.082452 -0.038586 0.069053 0.079985 0.084829 0.087333 0.090982 0.100666 0.105384 0.112164 0.116274 0.120111 0.131167 0.133976 0.136887 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 42 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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|42 H 1S|2S 1.13286 0.85873 0.99322 0.95835 0.98708 1.24342 1.01530 0.27617 0.39924 0.31107 1.13277 0.85878 0.98877 0.92376 1.01149 1.17150 1.10486 0.27719 0.38085 0.35180 1.13255 0.85912 0.98055 0.84512 1.21204 1.10833 1.05319 0.42523 0.39717 0.19723 1.17433 0.81403 0.72778 0.59637 0.85417 0.87164 0.89823 0.04896 0.03513 0.11534 1.17431 0.81417 0.72324 0.64880 0.84943 0.87504 0.92851 0.11635 0.08646 0.20535 1.17430 0.81422 0.72359 0.62208 0.87996 0.86204 0.91413 0.10100 0.07382 0.18152 1.17458 0.81391 0.75687 0.45127 0.78551 0.85007 0.83913 -0.00958 -0.00771 -0.02114 1.17430 0.81423 0.72365 0.63609 0.88462 0.83536 0.93195 0.11013 0.09404 0.19502 1.17431 0.81428 0.72400 0.61079 0.87057 0.86384 0.91583 0.12673 0.06148 0.19322 1.17430 0.81424 0.72542 0.62136 0.90742 0.87129 0.88254 0.14772 0.08184 0.15400 1.17466 0.81383 0.80779 0.27559 0.80329 0.75368 0.87440 0.09101 0.13570 0.05257 1.17422 0.81426 0.72493 0.71975 0.89446 0.92444 0.89948 0.18608 0.23404 0.17374 1.17423 0.81429 0.72607 0.69775 0.91361 0.88994 0.91370 0.19444 0.17460 0.21060 1.17424 0.81435 0.72335 0.69609 0.87746 0.91222 0.91623 0.15650 0.20742 0.22057 1.17423 0.81436 0.72305 0.69450 0.91377 0.88303 0.91149 0.21688 0.17215 0.20472 1.17426 0.81436 0.72482 0.68563 0.91749 0.86715 0.91504 0.23021 0.13995 0.22943 0.51227 0.26796 0.51297 0.29008 0.51071 0.26855 0.51379 0.27305 0.51317 0.30305 0.51365 0.28273 0.51115 0.26245 0.51219 0.29287 0.51240 0.26668 0.51410 0.29400 0.51376 0.28526 0.50716 0.28277 0.50915 0.24141 0.50895 0.25637 0.50858 0.28621 0.50888 0.26336 0.50905 0.25586 0.51086 0.25604 0.51049 0.28155 0.51052 0.27185 0.51063 0.27799 0.51258 0.27044 0.50808 0.25136 0.51134 0.27239 0.51104 0.28040 0.51067 0.27555 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 42 O O O 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 H H H H H -0.175438 -0.201756 -0.210529 -0.135990 -0.421667 -0.346661 0.367097 -0.399391 -0.355055 -0.380125 0.217480 -0.745416 -0.709235 -0.698417 -0.708172 -0.698347 0.219773 0.196947 0.220738 0.213159 0.183779 0.203618 0.226396 0.194931 0.220918 0.191899 0.200989 0.210070 0.249437 0.234681 0.205210 0.227769 0.235087 0.233097 0.207952 0.217629 0.211382 0.216979 0.240563 0.216273 0.208566 0.213778 0.00000 -1.82468123e-01 2.15255273e-01 -1.29464494e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4638 0.5471 -3.2907 3.3679 -90.1229 -95.9246 -106.8446 -5.2781 0.3371 2.4261 7.5078 1.7061 -9.2139 -5.2781 0.3371 2.4261 -25.5825 -11.9621 -1.4054 -7.3075 10.4747 3.5621 -2.1899 3.6494 5.0563 3.3599 -4590.9079 -2167.8083 -516.4083 -70.5291 -9.5542 -54.1648 12.5494 -16.6453 16.0028 -1132.1902 -856.1114 -448.2663 3.7550 0.0305 -6.7336 0 -735.6341907 3.829E-9 2.263E-5 5.58186,1.2684683,-6.8503283,-3.9241621,0.2506205,1.8037613 C01 [X(C13H26O3)] -0.1824681 0.2152553 -1.2946449 @ -0.000035546 0.000032972 -0.000010644 -0.000008119 0.000015050 -0.000028796 -0.000024647 0.000009265 0.000023236 -0.000035909 0.000011584 -0.000030568 0.000033683 0.000048083 -0.000004738 0.000009894 -0.000017078 -0.000000075 0.000048092 -0.000038200 -0.000002888 0.000032767 -0.000051199 0.000008289 -0.000014062 0.000012018 -0.000011648 -0.000048494 -0.000071481 -0.000008417 0.000077674 -0.000041845 -0.000020082 -0.000048220 0.000017154 0.000094639 0.000052738 0.000037702 -0.000014240 0.000004759 -0.000006706 -0.000008883 0.000012962 -0.000002420 -0.000037764 0.000006201 0.000013790 -0.000001809 -0.000003530 0.000006424 0.000032490 0.000001904 0.000007392 0.000001349 -0.000010651 0.000000532 -0.000012158 -0.000000193 0.000004251 -0.000009683 -0.000006359 0.000011600 0.000010795 -0.000007233 0.000017271 0.000002989 0.000002291 0.000023088 -0.000014484 0.000019474 -0.000005093 0.000020251 0.000001083 -0.000001453 0.000014007 -0.000006352 0.000011272 0.000007345 0.000001842 0.000009699 -0.000010896 -0.000004935 0.000003666 0.000008218 0.000003641 -0.000008679 -0.000026678 -0.000001598 -0.000014981 -0.000020764 -0.000016326 -0.000021353 0.000013228 -0.000028506 -0.000020299 -0.000010283 -0.000020751 -0.000007123 0.000018067 0.000017337 -0.000003811 -0.000000075 0.000014918 -0.000002129 0.000010916 0.000005354 0.000016260 -0.000003509 0.000005442 0.000011641 0.000018100 0.000010567 -0.000014938 0.000011107 -0.000009084 -0.000002036 0.000001856 -0.000022143 0.000005454 -0.000005700 -0.000006920 0.000004148 0.000008172 -0.000003045 0.000000508 -0.000010273 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,10,6,5,4,11,7,3,2,1/E:(4,5)/CRV:12.3,14.1/rA:42OOO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s1;s4;s6;s7;s2s3s4;s7;s7;s8;s10;s9;s4;s5;s5;s6;s6;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000102465 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,9,8,10,6,5,4,11,7,3,2,1/E:(4,5)/CRV:12.3,14.1/rA:42OOO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s1;s4;s6;s7;s2s3s4;s7;s7;s8;s10;s9;s4;s5;s5;s6;s6;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20677.inp" -scrdir="/scratch/" chk=000102465-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 000102465 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000080 0.000022 0.036509 0.011151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.386752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.1157532298 212 488 212 64 64 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 42 42 42 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,10,6,5,4,11,7,3,2,1/E:(4,5)/CRV:12.3,14.1/rA:42OOO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s1;s4;s6;s7;s2s3s4;s7;s7;s8;s10;s9;s4;s5;s5;s6;s6;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549795 0.000000 2.712463 2.360365 0.000000 3.787516 2.379502 2.484454 0.000000 4.717702 3.445928 3.093768 1.554846 0.000000 4.662295 3.556293 3.695777 2.599870 1.544686 0.000000 1.503952 2.441762 4.188173 4.816824 5.794761 5.542512 0.000000 4.733404 3.474195 3.066454 1.554994 2.576499 3.971145 5.800442 0.000000 6.054000 5.067966 4.894522 3.974340 2.572809 1.545831 6.936318 5.146291 0.000000 2.513506 2.895076 4.831202 5.012824 6.258708 6.252466 1.551482 5.717680 7.745720 0.000000 2.433158 1.409702 1.242618 1.534326 2.516135 3.078455 3.702090 2.515105 4.500026 4.168388 0.000000 2.326746 3.724626 4.897775 6.073123 6.977736 6.693006 1.545986 6.980077 7.987396 2.585275 4.759619 0.000000 2.494899 2.901592 4.865296 5.056505 5.751035 5.125291 1.541321 6.306117 6.387257 2.556895 4.200434 2.550588 0.000000 4.688310 3.605462 3.644345 2.595967 3.968004 5.190725 5.548828 1.543116 6.511295 5.097048 3.071122 6.692256 6.300165 0.000000 3.016249 3.510363 4.872128 5.362235 6.759944 7.053847 2.609512 5.687257 8.575371 1.542510 4.446703 3.113671 3.959812 4.774532 0.000000 6.537607 5.751976 5.884407 5.173719 3.952844 2.574120 7.203013 6.499606 1.543761 8.159237 5.477790 8.155643 6.374649 7.761243 9.178217 0.000000 3.882128 2.335342 3.330982 1.107646 2.185031 2.806637 4.593555 2.184943 4.240678 4.602885 2.159010 6.007821 4.656435 2.802778 5.146626 5.266860 0.000000 5.701557 4.323891 4.090560 2.167940 1.108954 2.180745 6.694066 2.743730 2.793805 7.005483 3.464527 7.956810 6.591189 4.176051 7.497460 4.238430 2.535852 0.000000 4.975712 3.929068 2.836623 2.178357 1.108027 2.183602 6.231945 2.816055 2.822504 6.806485 2.730030 7.246504 6.333082 4.272648 7.155186 4.254735 3.091057 1.782589 0.000000 3.901587 3.091759 3.184647 2.856462 2.183978 1.108974 4.825151 4.310067 2.176090 5.748869 2.736284 5.827871 4.436014 5.386630 6.566599 2.793576 3.153482 3.098115 2.528025 0.000000 4.742263 3.526459 4.309849 2.817741 2.183085 1.110119 5.352936 4.241110 2.181412 5.924335 3.430322 6.638683 4.742445 5.277164 6.881829 2.805573 2.568927 2.546281 3.099436 1.776516 0.000000 5.711892 4.343075 4.069289 2.165374 2.740962 4.174875 6.696708 1.107938 5.159934 6.550420 3.461665 7.956862 7.054043 2.182161 6.597745 6.571421 2.533146 2.442001 3.085959 4.761366 4.359062 0.000000 4.988764 3.951667 2.804114 2.174870 2.811528 4.271106 6.235430 1.106952 5.289120 6.306583 2.726154 7.247192 6.843188 2.184088 6.141344 6.702069 3.088086 3.084184 2.596894 4.504569 4.786892 1.781707 0.000000 3.451466 3.892744 5.904279 6.003048 7.202456 7.069398 2.162394 6.743084 8.526137 1.108603 5.222317 2.857354 2.769563 6.083180 2.188555 8.801454 5.486674 7.916013 7.808066 6.564357 6.633202 7.520685 7.381200 0.000000 2.800386 2.547956 4.711127 4.351941 5.625931 5.673612 2.162285 5.062116 7.185999 1.106171 3.817093 3.515143 2.727442 4.472097 2.175023 7.671166 3.768368 6.255679 6.300196 5.344776 5.232741 5.779007 5.796073 1.776486 0.000000 6.841096 5.692471 5.577832 4.245761 2.801640 2.180346 7.693009 5.227581 1.109517 8.347907 5.086692 8.846865 7.141356 6.632673 9.156551 2.182345 4.420853 2.564154 3.156025 3.092002 2.534984 5.003063 5.438701 9.122835 7.675002 0.000000 6.281424 5.426479 4.753192 4.261216 2.792887 2.176934 7.330482 5.271516 1.109006 8.217523 4.637821 8.251491 6.939006 6.707848 8.913578 2.181309 4.775152 3.103626 2.586733 2.529203 3.093574 5.345194 5.179425 9.066919 7.744642 1.775353 0.000000 3.319104 4.578702 5.961134 6.955697 7.893105 7.540352 2.173853 7.864470 8.831682 2.807802 5.729544 1.104884 2.854785 7.474325 3.412568 8.898069 6.765333 8.832371 8.239259 6.706672 7.369829 8.806222 8.210069 2.634209 3.808561 9.670168 9.170900 0.000000 2.520076 3.979898 4.768404 6.207963 7.211530 7.136261 2.202236 6.906471 8.461152 2.872893 4.817904 1.102217 3.511549 6.494008 2.813612 8.781059 6.268390 8.198616 7.368542 6.285537 7.190089 7.943921 7.066319 3.290093 3.856677 9.309125 8.623999 1.792921 0.000000 2.594178 4.027877 4.912279 6.285799 6.973149 6.530272 2.192610 7.314038 7.685148 3.538065 4.916804 1.103105 2.737173 7.237307 4.140468 7.724854 6.318835 8.006513 7.155616 5.559399 6.571948 8.287974 7.489308 3.832962 4.339525 8.626930 7.880091 1.793926 1.788336 0.000000 3.454213 3.919592 5.941820 6.058116 6.777320 6.101466 2.185103 7.269800 7.314764 2.830022 5.263441 2.837758 1.105424 7.148375 4.287355 7.173594 5.555190 7.565085 7.406814 5.454156 5.613128 7.984760 7.861725 2.586930 3.106874 8.037100 7.924835 2.698404 3.871826 3.106924 0.000000 2.703080 3.251002 4.819191 5.275776 5.715905 4.899585 2.186465 6.630025 5.997790 3.516238 4.331095 2.765606 1.103926 6.832324 4.782986 5.825380 5.032921 6.626595 6.187517 4.061440 4.655375 7.387908 7.045361 3.788145 3.734591 6.861864 6.472805 3.195853 3.748676 2.491684 1.793076 0.000000 2.806215 2.579725 4.752906 4.412471 5.076675 4.443648 2.191112 5.712374 5.739773 2.791382 3.863810 3.511690 1.103123 5.789071 4.230631 5.794623 3.848458 5.806031 5.802489 3.947991 3.895571 6.339194 6.368483 3.106963 2.501156 6.380675 6.409860 3.864884 4.358616 3.748898 1.791555 1.790285 0.000000 3.975088 3.197985 3.157101 2.891821 4.341834 5.428620 4.872473 2.201189 6.820953 4.451729 2.772315 5.861465 5.834474 1.105571 3.933224 7.985721 3.190790 4.791666 4.535684 5.397510 5.575859 3.109840 2.537585 5.481923 4.034883 7.108718 6.957796 6.663026 5.548873 6.435822 6.679881 6.361049 5.503807 0.000000 4.802918 3.616873 4.296951 2.853318 4.274633 5.319314 5.393814 2.201172 6.694059 4.732737 3.461815 6.668590 6.019272 1.106406 4.567766 7.842065 2.609153 4.391748 4.820214 5.575628 5.171465 2.558903 3.111734 5.609619 3.946369 6.758866 7.061324 7.332285 6.586584 7.300587 6.761690 6.680675 5.406489 1.787711 0.000000 5.684498 4.687629 4.466632 3.549621 4.765216 6.106378 6.550879 2.193746 7.331432 6.009098 4.071424 7.620991 7.372783 1.105032 5.497374 8.658592 3.810147 4.825403 4.948489 6.362792 6.239312 2.512915 2.537075 6.967093 5.419406 7.364303 7.456339 8.391216 7.324060 8.194722 8.199303 7.916653 6.878245 1.783154 1.787738 0.000000 3.987972 4.185547 5.596700 5.742774 7.224250 7.629560 3.551751 5.874122 9.172480 2.188736 5.067204 4.156601 4.739138 4.746014 1.105086 9.839517 5.417985 7.839115 7.687708 7.271310 7.375063 6.683094 6.422809 2.569915 2.464547 9.651482 9.563234 4.313232 3.878610 5.207659 4.964419 5.662105 4.850372 4.019891 4.381459 5.338183 0.000000 3.478745 4.323122 5.466592 6.294739 7.638377 7.871384 2.958473 6.627129 9.360958 2.209380 5.227680 2.885495 4.373140 5.729274 1.104736 9.893055 6.156526 8.439979 7.950708 7.277319 7.753347 7.584920 6.974971 2.523659 3.106308 10.015030 9.643177 3.016149 2.356110 3.934183 4.568803 5.098083 4.872165 4.802918 5.611035 6.394939 1.782748 0.000000 2.635012 3.042377 3.973141 4.673691 6.080391 6.536734 2.824275 4.869090 8.042757 2.188718 3.688922 3.373275 4.244561 3.994024 1.104339 8.778972 4.655014 6.840806 6.358422 6.061308 6.512849 5.848275 5.200095 3.104937 2.573819 8.622420 8.277386 3.965381 2.911719 4.242156 4.810735 4.921240 4.437888 3.039196 4.010176 4.698900 1.789555 1.786814 0.000000 7.591219 6.826366 6.789045 6.109883 4.770335 3.537617 8.282917 7.343804 2.203389 9.261998 6.468306 9.187564 7.441004 8.678026 10.268803 1.105528 6.253325 4.921843 4.945683 3.809846 3.821940 7.332370 7.474458 9.900712 8.775076 2.529819 2.528719 9.932154 9.805543 8.702799 8.215430 6.844625 6.880461 8.944588 8.795638 9.524101 10.933476 10.974907 9.845221 0.000000 6.637312 5.779253 6.328287 5.330533 4.281361 2.842655 7.099997 6.710256 2.198749 7.955235 5.726852 8.149541 6.109765 7.864370 9.092529 1.106473 5.190047 4.471966 4.822722 3.157480 2.621361 6.729752 7.081631 8.498126 7.396931 2.549379 3.108350 8.791521 8.864548 7.794730 6.799232 5.655949 5.426872 8.132324 7.788565 8.796829 9.690323 9.844000 8.807245 1.787379 0.000000 6.055035 5.515175 5.608781 5.341016 4.273357 2.838616 6.703512 6.742386 2.196874 7.817579 5.328232 7.495636 5.871731 7.926149 8.845917 1.106274 5.495269 4.801150 4.466170 2.604470 3.167078 6.986840 6.880713 8.438183 7.469501 3.107877 2.545583 8.236755 8.137846 6.954839 6.666904 5.175696 5.462362 7.998043 8.052168 8.872139 9.601356 9.462900 8.466911 1.787083 1.785961 0.000000 C13H26O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,9,8,10,6,5,4,11,7,3,2,1/E:(4,5)/CRV:12.3,14.1/rA:42OOO1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s5;s1;s4;s6;s7;s2s3s4;s7;s7;s8;s10;s9;s4;s5;s5;s6;s6;s8;s8;s10;s10;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5829798 0.2845924 0.2147881 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= 11026 NPrTT= 54370 LenC2= 9959 LenP2D= 31246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.29D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -735.147413753442 -734.879125615716 0.268288137726 -735.206153139978 -0.327027524261 -733.348025308978 1.858127830999 -735.558404808914 -2.210379499936 -735.505301146430 0.053103662484 -735.571271785948 -0.065970639518 -735.633463406101 -0.062191620153 -735.633848614458 -0.000385208356 -735.633935710637 -0.000087096180 -735.634183142661 -0.000247432024 -735.634181697584 0.000001445077 -735.634183873173 -0.000002175589 -735.634183860692 0.000000012481 -735.634183934312 -0.000000073620 -735.634183954920 -0.000000020608 -735.634183955757 -0.000000000837 -735.634183955812 -0.000000000055 -735.634183955799 0.000000000013 -735.634183956 19 7.318356605465e+02 -4.111127425650e+03 1.445541827918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738160. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.75D+02 3.99D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.05D+02 2.29D+00. 126 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.49D-01 3.57D-02. 126 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 4.06D-05 6.50D-04. 50 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.68D-09 4.23D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.04D-13 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.868 -11.241 163.933 -0.177 0.074 130.863 262.237 -34.585 233.935 1.811 2.439 255.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2876.200S 2017-07-26T23:56:57.000+02:00 -18.83749 -18.81406 -18.75612 -10.02005 -9.96537 -9.91959 -9.89940 -9.89657 -9.89556 -9.89237 -9.88845 -9.88793 -9.88673 -9.88357 -9.87972 -9.87860 -1.02184 -0.95103 -0.86300 -0.74558 -0.71985 -0.70607 -0.66554 -0.66248 -0.63009 -0.61669 -0.56586 -0.56156 -0.54901 -0.51283 -0.49907 -0.47415 -0.45452 -0.43250 -0.42021 -0.41126 -0.40579 -0.39823 -0.38275 -0.38105 -0.37390 -0.37205 -0.36427 -0.35725 -0.34996 -0.34615 -0.34054 -0.33254 -0.32664 -0.31963 -0.31853 -0.31529 -0.30286 -0.30110 -0.29722 -0.29301 -0.29148 -0.28444 -0.28005 -0.27622 -0.27560 -0.26807 -0.22105 -0.21053 -0.08245 -0.03859 0.06905 0.07999 0.08483 0.08733 0.09098 0.10067 0.10538 0.11216 0.11627 0.12011 0.13117 0.13398 0.13689 0.14220 0.14704 0.15095 0.15250 0.15868 0.16636 0.16916 0.17019 0.17641 0.18005 0.18157 0.18286 0.18688 0.18906 0.19511 0.19662 0.19696 0.20080 0.20677 0.20999 0.21910 0.22643 0.23019 0.23953 0.24471 0.24721 0.25034 0.25854 0.26780 0.27115 0.27912 0.28759 0.28984 0.30195 0.31303 0.31362 0.32198 0.33084 0.33686 0.34867 0.35770 0.35844 0.37443 0.37689 0.38398 0.38830 0.39345 0.40214 0.41536 0.42787 0.43392 0.44485 0.45373 0.46851 0.48244 0.48781 0.49650 0.50113 0.50631 0.52033 0.52767 0.53901 0.55540 0.57053 0.58812 0.68088 0.70676 0.71136 0.73897 0.75415 0.80665 0.83490 0.84713 0.85190 0.87690 0.87816 0.88753 0.90444 0.92854 0.94903 0.95661 0.95795 0.98234 1.01000 1.01734 1.01863 1.02192 1.04283 1.05194 1.05815 1.07170 1.07768 1.08557 1.08930 1.10568 1.10848 1.12046 1.13402 1.14961 1.15759 1.17438 1.17803 1.17883 1.19859 1.22033 1.22729 1.23926 1.26499 1.27958 1.31346 1.33615 1.36424 1.38400 1.51270 1.66449 1.71877 1.76320 22.41400 22.46346 22.52798 22.57128 22.60242 22.61312 22.63003 22.63932 22.64615 22.65714 22.66343 22.67410 22.68752 41.47928 41.49682 41.55613 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 42 O O O 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 H H H H H -0.175442 -0.201756 -0.210532 -0.135993 -0.421676 -0.346637 0.367087 -0.399392 -0.355058 -0.380123 0.217476 -0.745404 -0.709236 -0.698427 -0.708161 -0.698349 0.219780 0.196948 0.220740 0.213156 0.183772 0.203621 0.226397 0.194932 0.220917 0.191898 0.200988 0.210068 0.249432 0.234681 0.205212 0.227771 0.235090 0.233100 0.207956 0.217632 0.211380 0.216976 0.240558 0.216275 0.208566 0.213778 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 O O O C C C C C C C C C C C C C -0.175442 -0.201756 -0.210532 0.083787 -0.003988 0.050291 0.367087 0.030626 0.037827 0.035726 0.217476 -0.051223 -0.041163 -0.039739 -0.039247 -0.059730 0.00000 1.87744057e-01 -2.25839628e-01 -1.29207628e+00 1.83868396e+02 -1.12414360e+01 1.63933481e+02 -1.77061922e-01 7.40959642e-02 1.30862505e+02 -12.5116 -5.8543 -0.0009 -0.0008 0.0004 6.8454 19.7507 28.5980 40.8815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9148 27.1806 39.4533 48.6165 67.1156 74.8546 84.7733 103.4607 107.0722 123.6793 150.9201 160.1599 184.3082 192.2631 197.9127 220.7743 225.0191 235.2094 255.6101 260.1983 274.0823 295.3874 321.6394 330.6429 376.7032 415.4274 427.1101 468.4825 510.4566 513.1370 616.8436 689.6340 704.9388 729.4844 762.1721 768.3486 780.2401 797.7928 825.4973 867.4687 883.9580 910.7824 914.4488 928.3644 939.6560 986.4627 990.0918 1005.4755 1010.9849 1032.5681 1048.5632 1052.8553 1071.5375 1073.1856 1082.9194 1102.8042 1121.8693 1144.9795 1170.9978 1206.5281 1208.3296 1238.0601 1244.2329 1257.5505 1271.7427 1287.4254 1294.3656 1294.8387 1323.6399 1327.8599 1343.0046 1345.2574 1358.1626 1372.3474 1387.6788 1387.8286 1392.2465 1396.6670 1445.1938 1454.7656 1461.2773 1464.0905 1464.5937 1465.9764 1467.8775 1475.4848 1476.3056 1477.4880 1480.5377 1484.2639 1487.0873 1488.3940 1498.3968 1674.3839 2957.3614 2965.4906 2972.4724 2974.0237 2976.8389 2984.4926 2985.0044 2988.9161 2990.9522 2997.7459 2998.0087 3001.0113 3020.7418 3038.3436 3042.6746 3047.7754 3069.2646 3072.1824 3074.7737 3077.0076 3080.5204 3086.2392 3091.3692 3096.3595 3100.5403 3108.5841 3.6992 4.9387 3.2552 2.6826 1.8039 3.6375 2.4863 2.6109 2.3936 2.2094 1.1085 2.0041 1.8010 1.2165 2.8111 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