Gaussian 09 GINC-KIMIK2131 CBGUSER 000086932 EM64L-G09RevD.01 16-Jun-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 112.08500000000001 0 1 AuxInfo=1/0/N:9,7,8,6,4,5,3,2,1/E:(2,3)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s4;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6941.inp" -scrdir="/scratch/" chk=000086932.chk nprocshared=8 mem=31GB #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 000086932 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 5 3 7 8 10 11 12 5 6 13 14 15 16 9 17 18 19 20 21 22 23 24 25 26 27 1.4212 1.4209 1.5311 1.5301 1.5271 1.0976 1.0969 1.0971 1.5221 1.5261 1.0971 1.0973 1.0964 1.0964 1.5203 1.0962 1.0961 1.0953 1.0953 1.095 1.0951 1.0951 1.0953 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 7 7 8 1 1 1 2 2 11 5 5 5 6 6 13 1 1 1 4 4 15 4 4 4 9 9 17 2 2 2 19 19 20 2 2 2 22 22 23 6 6 6 25 25 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 7 8 10 8 10 10 2 11 12 11 12 12 6 13 14 13 14 14 4 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 111.5618 111.3632 110.423 108.5164 110.3363 107.3738 108.7246 109.9231 109.0629 109.5687 109.6965 110.1747 108.3857 111.6688 109.4217 109.2174 110.2831 110.2385 105.8377 108.8572 109.5155 109.5914 110.0141 110.0264 108.8244 111.4948 109.889 109.857 109.036 109.2417 107.2198 110.714 111.2286 111.2047 107.9757 107.5339 108.0328 110.8133 110.8088 111.3143 107.7253 108.0088 108.0312 111.0129 110.9918 110.2646 108.3103 108.0708 108.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 7 7 7 8 8 8 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 2 11 12 4 15 16 1 11 12 1 11 12 1 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 15 16 1 15 16 1 15 16 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 -179.3111 60.388 -58.1018 179.9988 59.6836 -59.6252 60.8643 -179.2192 -59.9809 -176.1897 -56.2732 62.9652 -57.1144 62.8021 -177.9596 179.8602 59.8039 -60.655 56.8645 -63.1918 176.3493 -61.4745 178.4692 58.0102 178.2253 58.6938 -61.5531 -58.232 -177.7635 61.9896 59.2765 -60.255 179.4981 -179.349 -59.3421 60.5438 58.2655 178.2724 -61.8417 -57.1613 62.8456 -177.2686 178.2357 57.2217 -60.5126 -59.8739 179.1121 61.3778 56.6364 -64.3776 177.8881 -60.341 60.1799 179.9209 61.1694 -178.3096 -58.5686 178.0498 -61.4293 58.3117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 3816 LenP2D= 12964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.43D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00345 0.00371 0.00417 0.00472 0.00491 0.01217 0.01412 0.03596 0.03608 0.03609 0.04748 0.04902 0.04928 0.05033 0.05273 0.05342 0.05434 0.05477 0.05554 0.05580 0.05617 0.05643 0.05793 0.05930 0.08399 0.08456 0.11131 0.11418 0.12214 0.12219 0.13641 0.13681 0.15814 0.15930 0.16000 0.16000 0.16001 0.16012 0.16031 0.16113 0.16278 0.16783 0.17049 0.20771 0.21916 0.22353 0.23378 0.24153 0.29536 0.29735 0.29964 0.30026 0.30363 0.31500 0.33882 0.33987 0.33999 0.34039 0.34072 0.34084 0.34088 0.34107 0.34172 0.34203 0.34229 0.34237 0.34255 0.34270 0.34275 0.34335 0.34643 0.35320 0.40457 0.42299 RFO step: Lambda=-2.12822034D-08. 1 2 3 0.00143907 0.00000108 0.00000000 0.00000089 0.00000013 0.00000013 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 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 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 2.77286 2.77235 2.90740 2.91984 2.92290 2.09540 2.10610 2.10873 2.89473 2.92196 2.09247 2.09275 2.10674 2.10692 2.91771 2.09635 2.09649 2.08959 2.09367 2.08481 2.08856 2.09125 2.09286 2.09043 2.09039 2.08906 1.96716 1.93820 1.91875 1.86555 1.94837 1.89179 1.89868 1.89320 1.91556 1.92054 1.92727 1.92319 1.88424 1.96521 1.89785 1.89653 1.91970 1.91889 1.86262 1.88450 1.91778 1.91987 1.93133 1.93071 1.87995 1.96388 1.91019 1.91087 1.91014 1.90960 1.85603 1.93765 1.93079 1.92682 1.88241 1.89637 1.88835 1.93148 1.94970 1.93560 1.88242 1.87754 1.88449 1.93651 1.93628 1.94546 1.87809 1.88252 1.88233 -3.10042 1.07575 -0.99537 -3.13556 1.03968 -1.02712 1.08766 -3.09576 -1.01574 -3.03057 -0.93081 1.14922 -0.97260 1.12716 -3.07600 -3.06115 1.13274 -0.95695 1.07403 -1.01526 -3.10496 -1.01686 -3.10615 1.08734 3.11774 1.02002 -1.08313 -1.00641 -3.10413 1.07590 1.08041 -1.01731 -3.12047 -3.13144 -1.03197 1.05010 1.01973 3.11919 -1.08192 -1.00138 1.09809 -3.10303 -3.13974 1.01576 -1.01226 -1.02010 3.13539 1.10738 1.02608 -1.10161 -3.12963 -1.04200 1.04473 -3.14043 1.08571 -3.11074 -1.01271 3.11298 -1.08347 1.01455 -0.00005 -0.00006 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00020 0.00001 -0.00005 0.00001 0.00001 0.00005 0.00005 0.00004 0.00002 0.00002 0.00002 0.00004 0.00005 0.00001 0.00002 0.00003 0.00004 0.00001 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00007 -0.00005 0.00002 -0.00012 0.00007 0.00003 0.00004 -0.00006 0.00003 0.00006 0.00008 -0.00003 -0.00008 -0.00008 0.00002 0.00000 0.00002 0.00003 0.00002 0.00000 0.00004 0.00005 0.00000 -0.00003 -0.00005 0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00002 -0.00004 0.00004 -0.00005 0.00004 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00002 0.00000 -0.00006 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00058 0.00050 0.00054 0.00058 0.00056 0.00057 0.00041 0.00046 0.00039 0.00048 0.00053 0.00046 0.00047 0.00052 0.00045 0.00019 0.00014 0.00014 0.00015 0.00010 0.00010 0.00004 -0.00001 -0.00001 0.00092 0.00089 0.00096 0.00093 0.00089 0.00096 0.00103 0.00100 0.00107 0.00017 0.00021 0.00012 0.00018 0.00022 0.00014 0.00015 0.00019 0.00011 0.00011 0.00011 0.00007 0.00009 0.00010 0.00005 0.00015 0.00015 0.00010 0.00035 0.00035 0.00035 0.00038 0.00037 0.00038 0.00036 0.00036 0.00036 -0.00004 -0.00003 0.00010 0.00003 -0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00007 0.00004 -0.00006 0.00004 0.00002 0.00002 -0.00005 0.00004 -0.00006 0.00005 -0.00002 0.00006 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00002 0.00007 -0.00001 -0.00001 -0.00010 0.00001 -0.00004 -0.00004 0.00005 0.00004 -0.00002 0.00008 -0.00005 -0.00002 -0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00016 0.00019 0.00029 0.00043 0.00041 0.00048 0.00039 0.00033 0.00027 0.00040 0.00034 0.00028 0.00033 0.00026 0.00020 0.00013 0.00017 0.00022 0.00017 0.00021 0.00025 0.00021 0.00024 0.00029 0.00004 0.00002 -0.00001 0.00006 0.00004 0.00001 0.00006 0.00004 0.00002 0.00010 0.00014 0.00001 0.00011 0.00015 0.00001 0.00007 0.00011 -0.00003 0.00007 0.00003 0.00010 0.00006 0.00002 0.00009 0.00010 0.00006 0.00013 0.00013 0.00012 0.00013 0.00012 0.00011 0.00012 0.00015 0.00014 0.00014 -0.00020 -0.00023 0.00011 -0.00002 -0.00005 0.00002 0.00004 0.00007 0.00004 -0.00002 0.00000 0.00000 0.00006 0.00007 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00014 -0.00001 -0.00005 -0.00008 0.00010 0.00005 -0.00002 -0.00002 -0.00003 0.00011 0.00006 0.00003 -0.00015 -0.00007 0.00001 -0.00002 0.00002 0.00000 0.00007 0.00003 0.00006 0.00012 -0.00001 -0.00004 -0.00015 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00006 0.00000 0.00005 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00074 0.00070 0.00083 0.00101 0.00097 0.00105 0.00080 0.00079 0.00066 0.00088 0.00087 0.00074 0.00079 0.00078 0.00065 0.00032 0.00031 0.00036 0.00032 0.00030 0.00036 0.00024 0.00023 0.00028 0.00096 0.00091 0.00095 0.00098 0.00094 0.00098 0.00109 0.00105 0.00109 0.00027 0.00035 0.00013 0.00029 0.00037 0.00015 0.00022 0.00030 0.00008 0.00018 0.00014 0.00017 0.00015 0.00012 0.00014 0.00025 0.00021 0.00023 0.00048 0.00047 0.00048 0.00049 0.00048 0.00049 0.00051 0.00049 0.00050 2.77267 2.77212 2.90750 2.91982 2.92285 2.09542 2.10615 2.10880 2.89477 2.92194 2.09247 2.09275 2.10679 2.10698 2.91774 2.09636 2.09651 2.08959 2.09368 2.08481 2.08856 2.09125 2.09289 2.09045 2.09041 2.08906 1.96731 1.93819 1.91871 1.86547 1.94846 1.89184 1.89867 1.89318 1.91554 1.92065 1.92732 1.92322 1.88409 1.96514 1.89786 1.89652 1.91971 1.91889 1.86269 1.88454 1.91784 1.91998 1.93132 1.93067 1.87980 1.96389 1.91017 1.91085 1.91018 1.90959 1.85603 1.93768 1.93079 1.92675 1.88240 1.89642 1.88835 1.93150 1.94967 1.93560 1.88246 1.87753 1.88447 1.93650 1.93628 1.94544 1.87809 1.88254 1.88235 -3.09968 1.07644 -0.99455 -3.13455 1.04065 -1.02607 1.08846 -3.09498 -1.01508 -3.02969 -0.92994 1.14996 -0.97181 1.12794 -3.07535 -3.06083 1.13305 -0.95660 1.07434 -1.01496 -3.10461 -1.01661 -3.10592 1.08762 3.11870 1.02094 -1.08218 -1.00543 -3.10319 1.07688 1.08150 -1.01626 -3.11938 -3.13117 -1.03162 1.05023 1.02002 3.11957 -1.08177 -1.00116 1.09838 -3.10296 -3.13956 1.01590 -1.01209 -1.01995 3.13551 1.10752 1.02632 -1.10141 -3.12939 -1.04152 1.04520 -3.13995 1.08621 -3.11026 -1.01222 3.11348 -1.08298 1.01506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.005645 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.115965e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 5 3 7 8 10 11 12 5 6 13 14 15 16 9 17 18 19 20 21 22 23 24 25 26 27 1.4673 1.4671 1.5385 1.5451 1.5467 1.1088 1.1145 1.1159 1.5318 1.5462 1.1073 1.1074 1.1148 1.1149 1.544 1.1093 1.1094 1.1058 1.1079 1.1032 1.1052 1.1066 1.1075 1.1062 1.1062 1.1055 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 3 3 7 7 8 1 1 1 2 2 11 5 5 5 6 6 13 1 1 1 4 4 15 4 4 4 9 9 17 2 2 2 19 19 20 2 2 2 22 22 23 6 6 6 25 25 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 7 8 10 8 10 10 2 11 12 11 12 12 6 13 14 13 14 14 4 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 112.7102 111.0507 109.9365 106.8882 111.6332 108.3914 108.7864 108.4724 109.7538 110.039 110.4242 110.1909 107.959 112.5981 108.7388 108.6632 109.9906 109.944 106.7202 107.9741 109.8808 110.0002 110.6569 110.6216 107.7131 112.5221 109.4456 109.485 109.4432 109.4119 106.3428 111.0192 110.6264 110.3985 107.8539 108.654 108.1946 110.6654 111.7096 110.9015 107.8545 107.5753 107.973 110.954 110.9407 111.4667 107.6068 107.8604 107.8493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 7 7 7 8 8 8 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 3 3 3 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 2 11 12 4 15 16 1 11 12 1 11 12 1 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 15 16 1 15 16 1 15 16 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 -177.6408 61.6359 -57.0306 -179.6542 59.5693 -58.8498 62.3186 -177.3741 -58.1974 -173.6388 -53.3315 65.8452 -55.7258 64.5816 -176.2417 -175.3911 64.9013 -54.8294 61.5372 -58.1704 -177.9011 -58.2617 -177.9692 62.3 178.6333 58.443 -62.0591 -57.6631 -177.8534 61.6445 61.9027 -58.2876 -178.7897 -179.4183 -59.1277 60.166 58.4261 178.7167 -61.9896 -57.3749 62.9157 -177.7906 -179.8937 58.1985 -57.998 -58.4477 179.6446 63.4481 58.7899 -63.1178 -179.3144 -59.7024 59.8588 -179.9333 62.2068 -178.2321 -58.0242 178.3604 -62.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:9,7,8,6,4,5,3,2,1/E:(2,3)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s4;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418043 0.000000 1.421219 1.531050 0.000000 2.394486 4.807783 3.682291 0.000000 1.420860 3.701186 2.350095 1.522081 0.000000 3.756187 6.159383 4.870804 1.526062 2.522089 0.000000 2.929305 1.530125 2.528277 5.081622 4.233191 6.488112 0.000000 3.760688 1.527102 2.511551 6.138035 4.860798 7.380013 2.509470 0.000000 4.912121 7.323502 6.169173 2.517979 3.872760 1.520255 7.494305 8.648256 0.000000 2.635604 1.097559 2.148504 4.884223 3.971159 6.297828 2.132808 2.147740 7.355305 0.000000 2.059431 2.163154 1.096864 3.995487 2.600889 5.018526 3.475959 2.719532 6.384660 2.495282 0.000000 2.065926 2.169433 1.097125 3.992913 2.590606 5.002484 2.776330 2.780957 6.362504 3.063388 1.779305 0.000000 2.630471 4.902335 3.963327 1.097147 2.151985 2.166432 5.272400 6.280259 2.768982 4.729892 4.164567 4.527518 0.000000 2.618755 4.882941 3.953944 1.097315 2.149497 2.165993 4.816323 6.290466 2.742981 5.020471 4.521023 4.167378 1.750702 0.000000 2.064406 4.010126 2.601827 2.158968 1.096405 2.763736 4.379853 5.012696 4.164546 4.533733 2.970310 2.356416 3.062709 2.502292 0.000000 2.065334 4.018779 2.602504 2.159109 1.096385 2.773494 4.870968 4.985757 4.189662 4.187058 2.368577 2.946962 2.498808 3.060858 1.783231 0.000000 4.049555 6.358535 5.000584 2.160732 2.746122 1.096209 6.600233 7.487246 2.144752 6.675157 5.216516 4.888862 3.072201 2.529160 2.532958 3.095368 0.000000 4.072412 6.391835 5.032354 2.160273 2.771585 1.096138 6.954563 7.502746 2.147333 6.471532 4.938178 5.229951 2.509596 3.071411 3.120643 2.571356 1.764832 0.000000 3.924644 2.174086 3.483009 6.063637 5.277673 7.508327 1.095334 2.736824 8.452386 2.482578 4.313417 3.779465 6.152556 5.762285 5.471607 5.873196 7.662750 7.972640 0.000000 3.314347 2.180546 2.789920 5.333368 4.403125 6.615174 1.095339 2.795205 7.675122 3.059504 3.788307 2.588397 5.728709 5.004553 4.272069 5.102643 6.544628 7.133017 1.772018 0.000000 2.627042 2.179959 2.796118 4.451223 3.903886 5.903948 1.094958 3.470776 6.752541 2.467073 3.799170 3.147976 4.590693 4.038629 4.152023 4.685804 6.088865 6.476625 1.766732 1.772356 0.000000 4.577881 2.172469 3.470907 6.971551 5.792416 8.290054 2.748171 1.095069 9.489205 2.487441 3.725755 3.788454 7.031181 7.042432 5.992996 5.964822 8.440168 8.451714 2.519284 3.138821 3.744328 0.000000 4.047209 2.172433 2.754020 6.328510 4.990294 7.477416 3.468974 1.095096 8.798915 2.493691 2.504212 3.134558 6.402501 6.658774 5.222022 4.871779 7.635901 7.439276 3.741058 3.805495 4.320092 1.768789 0.000000 4.109604 2.178926 2.784630 6.403750 5.049337 7.544544 2.785938 1.095315 8.867929 3.070875 3.086561 2.605070 6.720160 6.505070 4.960550 5.232437 7.491737 7.707959 3.107143 2.625154 3.805395 1.772157 1.772430 0.000000 5.060463 7.409441 6.364537 2.781194 4.183929 2.168651 7.353976 8.789326 1.094700 7.489283 6.753781 6.494226 3.134604 2.553456 4.363854 4.739245 2.500245 3.066011 8.278811 7.479955 6.528749 9.577183 9.070692 8.967463 0.000000 5.078603 7.438151 6.390157 2.779605 4.201173 2.168393 7.674743 8.803112 1.094706 7.306875 6.540913 6.757073 2.579721 3.092069 4.732182 4.414046 3.064057 2.504679 8.567215 8.002448 6.892597 9.587624 8.905694 9.150716 1.774744 0.000000 5.838877 8.256262 7.017492 3.468563 4.674686 2.159149 8.472043 9.522030 1.094561 8.328416 7.158540 7.132177 3.769898 3.751598 4.838492 4.863315 2.472256 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1.24717 1.25557 1.30900 1.34468 1.42110 1.81075 22.49370 22.52234 22.58644 22.61469 22.64319 22.65358 22.67756 22.69127 41.57476 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 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 -18.74669 -9.92634 -9.92511 -9.89107 -9.88470 -9.87891 -9.87492 -9.87375 -9.86439 -0.94499 -0.73113 -0.71417 -0.65432 -0.60788 -0.59770 -0.54771 -0.51929 -0.49777 -0.43864 -0.43426 -0.41351 -0.39815 -0.38380 -0.37152 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13227 0.85946 0.93716 0.90327 0.95804 1.19406 1.30416 0.12841 0.39602 0.44055 1.17430 0.81415 0.72771 0.52619 0.85605 0.86120 0.91440 0.02573 0.02160 0.16301 1.17437 0.81412 0.74799 0.58216 0.79159 0.88377 0.93745 0.00790 0.13116 0.17454 1.17425 0.81420 0.72756 0.59698 0.86302 0.89840 0.92210 0.04692 0.14949 0.18824 1.17435 0.81414 0.74765 0.58057 0.78627 0.89704 0.93389 0.00600 0.13971 0.17130 1.17425 0.81430 0.72585 0.58553 0.86436 0.89787 0.91639 0.05561 0.14761 0.17525 1.17423 0.81432 0.72716 0.67612 0.93097 0.88260 0.90744 0.23446 0.15595 0.20073 1.17423 0.81431 0.72624 0.68152 0.89099 0.91067 0.92048 0.17283 0.20069 0.21788 1.17422 0.81434 0.72701 0.66920 0.89489 0.90711 0.92107 0.16837 0.19500 0.22270 0.51956 0.26371 0.52371 0.29076 0.52186 0.30518 0.51621 0.27506 0.51596 0.27798 0.52303 0.29837 0.52299 0.29872 0.51914 0.28521 0.51916 0.28353 0.51589 0.27617 0.51509 0.28753 0.51281 0.23869 0.51483 0.26311 0.51600 0.27117 0.51451 0.27830 0.51533 0.27118 0.51535 0.27128 0.51609 0.26688 0.1770 1.2174 0.6068 1.3717 -56.5483 -58.9465 -58.3610 -0.0081 0.4739 -0.2968 1.4036 -0.9946 -0.4090 -0.0081 0.4739 -0.2968 -5.6474 1.3401 -2.3566 0.7777 0.0591 -3.5914 -0.3929 0.5687 -2.7847 -1.4132 -3147.1458 -300.1115 -126.6909 39.6440 29.3862 0.4543 -4.4653 0.9159 1.6158 -575.3655 -535.7276 -73.9550 1.5706 7.5912 -0.0072 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 0 112.08500000000001 AuxInfo=1/0/N:9,7,8,6,4,5,3,2,1/E:(2,3)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s4;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439414 0.000000 1.467336 1.538529 0.000000 2.426053 4.857756 3.765761 0.000000 1.467065 3.776737 2.442852 1.531824 0.000000 3.823451 6.253834 4.999783 1.546236 2.560789 0.000000 2.949121 1.545114 2.542086 5.111334 4.283115 6.544680 0.000000 3.805091 1.546732 2.526321 6.219318 4.966501 7.517661 2.557709 0.000000 4.995411 7.421901 6.312543 2.569757 3.937088 1.543986 7.566087 8.786619 0.000000 2.609178 1.108839 2.141912 4.878165 4.003795 6.334832 2.167488 2.174065 7.383587 0.000000 2.121465 2.192243 1.114501 4.106858 2.719007 5.184073 3.513083 2.723520 6.556811 2.515135 0.000000 2.126129 2.190300 1.115892 4.094450 2.687729 5.151031 2.779980 2.823578 6.536671 3.079599 1.803957 0.000000 2.644120 4.932065 4.022350 1.107290 2.159254 2.188054 5.303588 6.324653 2.809795 4.700819 4.244000 4.607359 0.000000 2.634387 4.901883 4.018585 1.107437 2.158382 2.187566 4.811857 6.347470 2.811823 4.981297 4.613833 4.254497 1.777101 0.000000 2.123092 4.096968 2.704586 2.189571 1.114837 2.818598 4.425038 5.145227 4.255454 4.583291 3.097960 2.466867 3.094686 2.527539 0.000000 2.124673 4.121934 2.700811 2.189193 1.114932 2.826344 4.950496 5.106600 4.259242 4.259764 2.497972 3.036133 2.521921 3.093713 1.800634 0.000000 4.129444 6.470206 5.148240 2.182561 2.793916 1.109340 6.656766 7.657582 2.180554 6.731857 5.406677 5.056537 3.101108 2.540160 2.592367 3.159728 0.000000 4.135257 6.492566 5.149846 2.183127 2.792991 1.109416 7.020302 7.637558 2.180206 6.527208 5.092986 5.354714 2.543614 3.101229 3.145077 2.599929 1.775963 0.000000 3.919014 2.199029 3.507630 6.048311 5.312128 7.524939 1.105765 2.833367 8.462890 2.506238 4.364617 3.816533 6.126667 5.700917 5.517125 5.949379 7.690048 8.010997 0.000000 3.418640 2.195667 2.839733 5.471190 4.535697 6.780199 1.107921 2.801434 7.872969 3.096022 3.838392 2.621819 5.861062 5.126229 4.400124 5.238384 6.710131 7.286209 1.789250 0.000000 2.569945 2.189242 2.753570 4.388367 3.846738 5.847139 1.103233 3.515296 6.727298 2.522090 3.796434 3.065756 4.570012 3.937329 4.061502 4.673612 6.005813 6.438726 1.794498 1.791068 0.000000 4.622271 2.195555 3.494291 7.045582 5.898193 8.417645 2.797390 1.105216 9.611783 2.531928 3.747766 3.832288 7.071871 7.085372 6.121789 6.094891 8.597248 8.585408 2.621955 3.124471 3.820069 0.000000 4.099273 2.209829 2.783215 6.421761 5.111393 7.636172 3.528531 1.106641 8.950129 2.524911 2.513929 3.200282 6.447890 6.728734 5.378226 5.008449 7.836982 7.595874 3.839572 3.832224 4.372989 1.787778 0.000000 4.172284 2.200270 2.800599 6.510964 5.167230 7.709222 2.833601 1.107495 9.045434 3.103107 3.080715 2.641863 6.791333 6.595477 5.105758 5.351291 7.690131 7.857067 3.222020 2.624607 3.830139 1.785289 1.790967 0.000000 5.144881 7.499402 6.512219 2.833511 4.259147 2.197542 7.415940 8.926481 1.106209 7.500260 6.929065 6.682301 3.168095 2.623797 4.474840 4.821551 2.546469 3.106657 8.267520 7.685052 6.490019 9.690821 9.220257 9.154409 0.000000 5.150078 7.519348 6.513751 2.834527 4.258636 2.197359 7.746350 8.909578 1.106189 7.316888 6.685943 6.911923 2.622803 3.173671 4.817722 4.472619 3.106722 2.544985 8.569295 8.196013 6.895559 9.680772 9.015360 9.296025 1.785395 0.000000 5.943432 8.381973 7.187140 3.534561 4.757495 2.203467 8.561426 9.694514 1.105483 8.384880 7.362086 7.332019 3.826947 3.827623 4.945529 4.952542 2.526885 2.527103 9.490366 8.805029 7.750952 10.563555 9.814304 9.899463 1.787711 1.787569 0.000000 5.2031915 0.4566374 0.4351989 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= 124 124 124 124 124 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 3802 LenP2D= 12886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.88D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -390.038447414044 -390.127940949440 -0.089493535396 -390.315537136418 -0.187596186978 -390.316312950415 -0.000775813998 -390.319298349536 -0.002985399121 -390.319340855780 -0.000042506244 -390.319343234797 -0.000002379017 -390.319394687608 -0.000051452811 -390.319394758685 -0.000000071076 -390.319394762108 -0.000000003424 -390.319394771918 -0.000000009810 -390.319394772020 -0.000000000102 -390.319394772038 -0.000000000017 -390.319394772042 -0.000000000004 -390.319394772 14 3.887944092314e+02 -1.844906821845e+03 5.972916056810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104125. IVT= 67996 IEndB= 67996 NGot= 4160749568 MDV= 4128669572 LenX= 4128669572 LenY= 4128653255 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96198545e-02 4.78957578e-01 2.38745871e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001958564 -0.023929463 -0.013569028 0.000663670 -0.004200761 0.003579419 -0.017154272 0.000569062 -0.004279816 -0.003601007 0.001777500 0.001049566 0.015471739 -0.004076832 -0.001748819 -0.000840329 -0.002469397 -0.001275000 0.002744226 -0.004729937 -0.001561811 -0.000600575 0.004116112 -0.002381145 0.006095893 0.000931055 0.000596580 0.002584500 0.001350588 -0.007174184 -0.001725658 0.012436041 -0.003224012 -0.002994270 0.002849556 0.012323041 -0.000444207 0.000629595 -0.006748689 -0.000980375 -0.005542575 0.003828904 0.001552940 0.003747128 0.012219117 0.002220077 0.012569789 -0.002591860 -0.000986325 0.002374339 0.007906720 -0.000018355 0.007995096 -0.002118166 -0.006277046 -0.003027761 -0.001711750 -0.000534314 0.000842450 0.007815745 0.005475269 -0.002316990 -0.000601366 -0.005316249 -0.002962079 -0.001607075 -0.001173149 0.007627558 -0.002669430 -0.001069716 0.000823096 0.007450563 0.000161628 -0.006837594 0.002251484 0.000939847 -0.001777252 -0.006951435 0.007764621 0.001231674 0.001192448 0.023929463 0.006009785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.325597655009 -390.325608757510 -0.000011102501 -390.325608751058 0.000000006452 -390.325608774034 -0.000000022975 -390.325608775615 -0.000000001581 -390.325608775840 -0.000000000225 -390.325608775843 -0.000000000003 -390.325608776 7 3.881791821358e+02 -1.830659306633e+03 5.906013730317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104125. IVT= 67996 IEndB= 67996 NGot= 4160749568 MDV= 4128669572 LenX= 4128669572 LenY= 4128653255 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= 8001 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 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 -18.748736 -9.932280 -9.930221 -9.896108 -9.891213 -9.884610 -9.880173 -9.879660 -9.869088 -0.918727 -0.724053 -0.707230 -0.647793 -0.605485 -0.593538 -0.546290 -0.515603 -0.494584 -0.428693 -0.424810 -0.407538 -0.390815 -0.377731 -0.368582 -0.354327 -0.340435 -0.334451 -0.325304 -0.308724 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57.395120 57.391202 57.373454 57.375502 105.845962 3.881791821358D+02 PT544.500S 2017-06-16T17:56:11.000+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 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.253405 -0.084352 -0.245037 -0.381162 -0.250919 -0.357023 -0.703972 -0.709844 -0.693913 0.216733 0.185528 0.172962 0.208731 0.206059 0.178594 0.178286 0.195644 0.197309 0.207938 0.197387 0.248493 0.222056 0.212828 0.207192 0.213496 0.213367 0.217024 0.00000 -9.88461 -9.88017 -9.87966 -9.86909 -0.91873 -0.72405 -0.70723 -0.64779 -0.60548 -0.59354 -0.54629 -0.51560 -0.49458 -0.42869 -0.42481 -0.40754 -0.39081 -0.37773 -0.36858 -0.35433 -0.34044 -0.33445 -0.32530 -0.30872 -0.30439 -0.28984 -0.28579 -0.27867 -0.27468 -0.27227 -0.25225 -0.19342 0.06129 0.08831 0.09199 0.09574 0.12024 0.12552 0.12813 0.13709 0.14755 0.15120 0.15906 0.16200 0.16652 0.17119 0.17628 0.17964 0.18897 0.19143 0.19801 0.20866 0.21176 0.21769 0.22395 0.23787 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85938 0.94256 0.92237 0.93819 1.18110 1.29148 0.15797 0.40820 0.44873 1.17434 0.81417 0.72690 0.54050 0.84835 0.85386 0.90868 0.02164 0.02291 0.16408 1.17445 0.81414 0.74603 0.60458 0.76987 0.87670 0.92610 0.01316 0.13387 0.17455 1.17429 0.81423 0.72661 0.60883 0.85371 0.89376 0.91637 0.04505 0.15092 0.18814 1.17443 0.81417 0.74524 0.60312 0.76773 0.88933 0.91947 0.01285 0.14227 0.17153 1.17430 0.81432 0.72418 0.60518 0.85194 0.89121 0.90724 0.05932 0.14977 0.16910 1.17426 0.81435 0.72568 0.68721 0.92927 0.87514 0.89778 0.24023 0.15628 0.19472 1.17427 0.81434 0.72451 0.69432 0.88242 0.90349 0.91398 0.17267 0.20339 0.21967 1.17426 0.81437 0.72537 0.68340 0.88661 0.90008 0.91262 0.17124 0.19769 0.22129 0.51452 0.27233 0.51564 0.30020 0.51361 0.31621 0.51178 0.28271 0.51167 0.28427 0.51490 0.30745 0.51482 0.30891 0.51386 0.29455 0.51383 0.29481 0.51163 0.28153 0.51017 0.29702 0.50866 0.24301 0.51074 0.26923 0.51119 0.27790 0.50988 0.28625 0.51074 0.27769 0.51075 0.27769 0.51134 0.27373 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 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282344 -0.075440 -0.233467 -0.371901 -0.240143 -0.346573 -0.694914 -0.703068 -0.686931 0.213152 0.184157 0.170176 0.205504 0.204060 0.177654 0.176269 0.191593 0.191365 0.206849 0.192803 0.248327 0.220032 0.210918 0.203873 0.211567 0.211555 0.214928 0.00000 7.33268235e-02 4.79710829e-01 2.59439089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1864 1.2193 0.6594 1.3987 -56.1085 -58.8040 -58.6167 -0.2330 0.3951 -0.1691 1.7346 -0.9609 -0.7737 -0.2330 0.3951 -0.1691 -3.2756 1.3013 -2.6216 0.4098 -0.2410 -3.4292 -0.6212 0.5941 -2.8319 -1.4634 -3228.7123 -305.5645 -132.3794 39.9535 28.9684 5.6526 -3.5795 1.9469 2.8406 -590.9482 -553.5250 -76.6157 2.3342 8.7950 1.7718 0 -390.3256088 5.564E-9 1.662E-5 1.2896461,-0.7144377,-0.5752084,-0.1731973,0.2937712,-0.1257465 C01 [X(C8H18O1)] 0.0733268 0.4797108 0.2594391 @ 0.000007305 0.000048878 0.000032111 -0.000032226 -0.000032886 0.000002815 0.000051975 -0.000034607 -0.000032091 0.000005900 -0.000018509 -0.000013160 -0.000049739 -0.000054805 -0.000037448 -0.000002754 -0.000010368 0.000001163 -0.000001514 -0.000011438 -0.000014843 0.000011137 0.000009434 -0.000019116 0.000008601 -0.000001989 0.000004457 0.000004771 0.000004920 -0.000007660 0.000005773 0.000015466 -0.000001582 -0.000000175 0.000020639 0.000017845 0.000000658 0.000001851 0.000002641 -0.000002140 0.000001512 0.000010758 0.000002126 0.000014402 0.000015561 0.000003287 0.000022679 0.000005148 -0.000002236 0.000004240 0.000006839 -0.000000808 0.000003993 -0.000003883 -0.000003419 0.000007995 0.000006861 -0.000002187 0.000009294 0.000008043 0.000001039 0.000012553 0.000007807 -0.000002079 -0.000001019 0.000000018 0.000005178 0.000000755 -0.000007805 0.000001117 0.000005919 0.000004135 -0.000005045 -0.000008962 0.000005890 -0.000001140 -0.000007390 -0.000000682 -0.000003404 -0.000002557 0.000006181 112.08500000000001 AuxInfo=1/0/N:9,7,8,6,4,5,3,2,1/E:(2,3)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s4;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000086932 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,7,8,6,4,5,3,2,1/E:(2,3)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s4;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19693.inp" -scrdir="/scratch/" chk=000086932-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 000086932 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000055 0.000016 0.001542 0.000733 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.271827e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.5531625155 126 288 126 37 37 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 27 27 27 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 0 112.08500000000001 AuxInfo=1/0/N:9,7,8,6,4,5,3,2,1/E:(2,3)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s4;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439413 0.000000 1.467336 1.538529 0.000000 2.426053 4.857756 3.765761 0.000000 1.467064 3.776737 2.442851 1.531824 0.000000 3.823451 6.253834 4.999783 1.546236 2.560789 0.000000 2.949120 1.545113 2.542086 5.111334 4.283114 6.544679 0.000000 3.805091 1.546732 2.526321 6.219318 4.966501 7.517661 2.557710 0.000000 4.995412 7.421901 6.312543 2.569757 3.937089 1.543986 7.566087 8.786619 0.000000 2.609178 1.108839 2.141912 4.878165 4.003795 6.334831 2.167488 2.174064 7.383587 0.000000 2.121464 2.192243 1.114501 4.106858 2.719007 5.184073 3.513083 2.723520 6.556810 2.515134 0.000000 2.126129 2.190300 1.115892 4.094450 2.687729 5.151031 2.779980 2.823579 6.536671 3.079599 1.803958 0.000000 2.644120 4.932065 4.022350 1.107290 2.159255 2.188054 5.303588 6.324653 2.809795 4.700819 4.244000 4.607359 0.000000 2.634387 4.901883 4.018585 1.107437 2.158382 2.187565 4.811857 6.347470 2.811823 4.981297 4.613833 4.254497 1.777102 0.000000 2.123091 4.096967 2.704586 2.189572 1.114837 2.818598 4.425038 5.145227 4.255454 4.583291 3.097960 2.466867 3.094686 2.527539 0.000000 2.124673 4.121934 2.700810 2.189193 1.114932 2.826344 4.950496 5.106600 4.259242 4.259764 2.497972 3.036133 2.521921 3.093713 1.800634 0.000000 4.129444 6.470206 5.148240 2.182561 2.793917 1.109340 6.656766 7.657582 2.180554 6.731857 5.406676 5.056537 3.101108 2.540160 2.592367 3.159728 0.000000 4.135257 6.492566 5.149846 2.183126 2.792991 1.109416 7.020301 7.637557 2.180206 6.527208 5.092986 5.354714 2.543614 3.101228 3.145077 2.599929 1.775963 0.000000 3.919014 2.199028 3.507630 6.048311 5.312127 7.524939 1.105765 2.833367 8.462890 2.506238 4.364617 3.816533 6.126667 5.700917 5.517125 5.949379 7.690049 8.010997 0.000000 3.418640 2.195665 2.839732 5.471189 4.535696 6.780198 1.107921 2.801434 7.872969 3.096021 3.838391 2.621818 5.861062 5.126229 4.400123 5.238383 6.710131 7.286208 1.789250 0.000000 2.569945 2.189242 2.753570 4.388368 3.846738 5.847139 1.103233 3.515296 6.727299 2.522089 3.796434 3.065757 4.570013 3.937329 4.061502 4.673612 6.005813 6.438726 1.794498 1.791068 0.000000 4.622271 2.195555 3.494291 7.045582 5.898193 8.417645 2.797390 1.105216 9.611783 2.531928 3.747766 3.832288 7.071871 7.085372 6.121788 6.094890 8.597248 8.585408 2.621955 3.124471 3.820069 0.000000 4.099273 2.209829 2.783215 6.421762 5.111393 7.636173 3.528532 1.106640 8.950130 2.524912 2.513929 3.200282 6.447890 6.728735 5.378226 5.008449 7.836982 7.595874 3.839572 3.832223 4.372990 1.787778 0.000000 4.172283 2.200270 2.800600 6.510964 5.167230 7.709222 2.833601 1.107495 9.045435 3.103107 3.080716 2.641864 6.791333 6.595477 5.105758 5.351291 7.690131 7.857067 3.222020 2.624607 3.830139 1.785288 1.790966 0.000000 5.144881 7.499402 6.512219 2.833511 4.259147 2.197542 7.415939 8.926482 1.106209 7.500260 6.929064 6.682302 3.168096 2.623797 4.474840 4.821551 2.546469 3.106657 8.267521 7.685052 6.490020 9.690821 9.220257 9.154410 0.000000 5.150078 7.519348 6.513751 2.834527 4.258636 2.197359 7.746349 8.909577 1.106189 7.316887 6.685942 6.911923 2.622803 3.173670 4.817722 4.472619 3.106722 2.544985 8.569294 8.196012 6.895558 9.680772 9.015360 9.296025 1.785395 0.000000 5.943433 8.381974 7.187140 3.534561 4.757495 2.203467 8.561426 9.694514 1.105483 8.384880 7.362085 7.332019 3.826947 3.827623 4.945529 4.952543 2.526885 2.527103 9.490366 8.805028 7.750952 10.563555 9.814305 9.899463 1.787711 1.787570 0.000000 C8H18O 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 0 112.08500000000001 AuxInfo=1/0/N:9,7,8,6,4,5,3,2,1/E:(2,3)/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s4;s2;s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.2031922 0.4566374 0.4351989 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= 4095 NPrTT= 19944 LenC2= 3802 LenP2D= 12886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.88D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -390.063755483011 -390.145080470315 -0.081324987304 -390.320822112351 -0.175741642036 -390.321538103925 -0.000715991575 -390.325511250648 -0.003973146722 -390.325561539091 -0.000050288444 -390.325564048477 -0.000002509385 -390.325605470573 -0.000041422096 -390.325605543353 -0.000000072780 -390.325605557772 -0.000000014420 -390.325605568703 -0.000000010931 -390.325605568833 -0.000000000129 -390.325605568866 -0.000000000033 -390.325605568873 -0.000000000008 -390.325605569 14 3.881792042417e+02 -1.830659384210e+03 5.906014118842e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104089. IVT= 67960 IEndB= 67960 NGot= 939524096 MDV= 907444136 LenX= 907444136 LenY= 907427819 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= 8001 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33085301. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.92D-15 1.19D-09 XBig12= 7.76D+01 1.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.92D-15 1.19D-09 XBig12= 5.75D+00 3.96D-01. 81 vectors produced by pass 2 Test12= 3.92D-15 1.19D-09 XBig12= 6.02D-03 8.08D-03. 80 vectors produced by pass 3 Test12= 3.92D-15 1.19D-09 XBig12= 6.45D-07 9.06D-05. 27 vectors produced by pass 4 Test12= 3.92D-15 1.19D-09 XBig12= 1.19D-11 3.53D-07. 3 vectors produced by pass 5 Test12= 3.92D-15 1.19D-09 XBig12= 5.76D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.165 -1.373 84.031 -0.279 -0.225 77.760 142.651 0.045 131.787 -0.503 -1.333 130.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.300S 2017-06-16T18:00:19.000+02:00 -18.74873 -9.93228 -9.93022 -9.89611 -9.89121 -9.88461 -9.88017 -9.87966 -9.86909 -0.91873 -0.72405 -0.70723 -0.64779 -0.60549 -0.59354 -0.54629 -0.51560 -0.49458 -0.42869 -0.42481 -0.40754 -0.39081 -0.37773 -0.36858 -0.35433 -0.34043 -0.33445 -0.32530 -0.30872 -0.30439 -0.28984 -0.28579 -0.27867 -0.27468 -0.27227 -0.25225 -0.19342 0.06129 0.08831 0.09199 0.09574 0.12025 0.12552 0.12813 0.13709 0.14755 0.15120 0.15906 0.16201 0.16652 0.17119 0.17628 0.17964 0.18897 0.19143 0.19801 0.20866 0.21176 0.21769 0.22395 0.23787 0.24500 0.25680 0.26150 0.27815 0.29136 0.29345 0.29474 0.30079 0.31688 0.32323 0.33056 0.33691 0.35659 0.37435 0.38229 0.39150 0.39728 0.41194 0.43273 0.46032 0.47948 0.48847 0.50931 0.51518 0.53706 0.60442 0.72694 0.84621 0.85232 0.87848 0.89878 0.92015 0.93961 0.96203 0.97389 0.99043 0.99962 1.00375 1.04911 1.05376 1.06116 1.08452 1.09516 1.11028 1.11792 1.13278 1.14113 1.17468 1.18435 1.21114 1.23094 1.25076 1.29011 1.34428 1.41275 1.78005 22.48065 22.51397 22.57945 22.60765 22.63631 22.64389 22.66419 22.67930 41.55621 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 O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282353 -0.075449 -0.233453 -0.371898 -0.240136 -0.346572 -0.694911 -0.703054 -0.686932 0.213153 0.184157 0.170172 0.205502 0.204058 0.177652 0.176267 0.191592 0.191365 0.206849 0.192801 0.248325 0.220028 0.210916 0.203869 0.211567 0.211555 0.214928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.282353 0.137704 0.120876 0.037663 0.113783 0.036385 -0.046935 -0.068241 -0.048882 0.00000 -6.86787694e-02 -4.78521634e-01 2.62871520e-01 1.16164779e+02 -1.37279905e+00 8.40309049e+01 -2.78937466e-01 -2.25206879e-01 7.77598870e+01 -9.6779 -4.2869 -0.0006 0.0001 0.0007 16.0381 34.9491 47.1318 72.3738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4860 47.0552 72.3565 95.8887 114.3245 140.5340 184.3169 200.0486 233.1719 233.7836 251.6967 318.5706 365.7115 408.3564 468.9734 495.0360 741.6484 808.1698 825.3053 883.4771 909.7081 918.0844 932.0485 938.0537 957.5713 969.9416 1026.7194 1064.3233 1083.2817 1118.8729 1133.2988 1147.0206 1158.6215 1190.3636 1210.2826 1228.0658 1268.9917 1271.3502 1282.4005 1294.8741 1337.8507 1342.8673 1355.0010 1375.6969 1388.1988 1391.3565 1406.6097 1462.2049 1469.1992 1469.3726 1472.1239 1477.4051 1477.6572 1481.0597 1485.9785 1490.5926 1493.4382 2892.1100 2904.8649 2944.8851 2946.2327 2965.1984 2967.0655 2972.0246 2974.6316 2990.3959 2992.9457 3008.2574 3053.0773 3057.0767 3065.0317 3072.8258 3073.0836 3073.6157 3094.5313 3.0172 1.7975 3.2591 2.3962 2.0269 2.6419 2.6245 1.0990 1.1293 1.1511 2.9625 2.8738 2.4403 2.0402 2.6104 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