Gaussian 09 GINC-KIMIK2072 CBGUSER 000270569 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,15,16,11,13,12,14,17,6,8,7,9,10,18,4,5,3,19,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s3;s6;s7;s8;s9;s11s13;s12s14;s10;s17;s1s2s18;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19283.inp" -scrdir="/scratch/" chk=000270569.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 20 19 20 19 4 5 10 6 8 7 9 11 21 12 22 13 23 14 24 17 25 15 26 16 27 15 28 16 29 30 31 18 32 19 33 34 35 36 1.3834 1.4513 1.2113 1.4831 1.4823 1.3485 1.4045 1.404 1.4038 1.4036 1.3967 1.09 1.397 1.0894 1.3974 1.0891 1.3974 1.0894 1.4592 1.0956 1.399 1.0891 1.399 1.0891 1.3984 1.089 1.3985 1.0893 1.0886 1.0887 1.3437 1.101 1.4704 1.092 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 5 3 3 6 3 3 7 4 4 11 5 5 12 4 4 13 5 5 14 3 3 17 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 10 10 18 17 17 19 1 1 2 1 1 1 34 34 35 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 10 10 6 8 8 7 9 9 11 21 21 12 22 22 13 23 23 14 24 24 17 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 18 32 32 19 33 33 2 18 18 34 35 36 35 36 36 116.4072 115.4173 120.872 123.7097 119.9402 120.291 119.7688 119.7553 120.3204 119.9226 119.9649 119.8694 120.1657 119.8702 119.9136 120.2162 119.956 120.0431 119.9996 119.8764 120.017 120.1066 124.2404 119.9222 115.8374 120.1874 119.841 119.9715 120.1874 119.8413 119.9713 120.1886 119.8265 119.9849 120.1776 119.8168 120.0051 119.9323 120.0199 120.0478 119.9637 120.0171 120.0191 122.529 116.9166 120.5537 120.9304 123.6 115.4695 121.2099 108.6733 130.1167 102.622 109.6044 109.6114 112.0464 112.0541 110.5987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 5 5 10 10 4 4 10 10 4 4 5 5 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 21 21 5 5 22 22 4 4 23 23 5 5 24 24 3 3 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 17 17 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 20 20 20 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 2 18 34 35 36 6 8 6 8 7 9 7 9 17 25 17 25 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 18 32 18 32 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 19 33 19 33 1 2 1 2 0.1227 -179.9732 179.9998 60.7853 -60.7736 50.7358 -129.2239 -128.9162 51.1241 61.1251 -118.4067 -119.234 61.2343 -178.8464 1.1727 1.5315 -178.4495 179.5326 -0.4696 -0.5075 179.4903 -179.8341 0.5646 0.2061 -179.3952 179.9142 -0.0215 -0.5521 179.5122 179.8391 -0.1419 0.3082 -179.6729 0.424 -179.6979 -179.5738 0.3043 0.4101 -179.6108 -179.6544 0.3247 0.18 -179.8544 179.7815 -0.2529 0.0789 179.8154 -179.94 -0.2036 -167.8108 12.4878 12.1708 -167.5306 -0.0375 179.8786 -179.9155 0.0006 -0.0233 -179.9559 179.9976 0.0649 -0.2655 179.8185 179.769 -0.147 -0.2222 179.7104 -179.9582 -0.0256 -179.8942 0.2815 -0.2033 179.9723 178.6665 -1.4408 -1.4956 178.3971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9943 LenP2D= 31865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.46D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00947 0.01024 0.01154 0.01159 0.01310 0.01687 0.01766 0.01911 0.01914 0.02032 0.02038 0.02056 0.02062 0.02073 0.02084 0.02091 0.02097 0.02104 0.02105 0.02105 0.02108 0.02112 0.02116 0.02117 0.02118 0.02135 0.02261 0.02389 0.02782 0.03258 0.05903 0.10132 0.10619 0.15331 0.15807 0.15992 0.15994 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16014 0.16023 0.16032 0.16039 0.16308 0.21322 0.21899 0.21999 0.22001 0.22005 0.22039 0.22259 0.23170 0.23427 0.23787 0.24779 0.24990 0.25010 0.25739 0.26677 0.32690 0.33734 0.33965 0.34214 0.34244 0.34290 0.34295 0.34428 0.34583 0.34833 0.34874 0.34897 0.34913 0.34915 0.34919 0.34931 0.34966 0.34985 0.35111 0.36305 0.38331 0.38864 0.41565 0.41615 0.41903 0.42428 0.44981 0.45245 0.45431 0.45455 0.45863 0.45918 0.46070 0.46822 0.48691 0.56079 0.56557 0.88401 RFO step: Lambda=-2.62294666D-07. 1 2 0.00136575 0.00000092 0.00000070 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.66437 2.79412 2.38069 2.81775 2.82289 2.62550 2.69296 2.69423 2.69160 2.68951 2.66557 2.06969 2.66522 2.07037 2.66425 2.07060 2.66735 2.06992 2.73469 2.07644 2.67284 2.07052 2.67450 2.07050 2.67426 2.07065 2.67187 2.07014 2.07038 2.07044 2.60122 2.07485 2.77900 2.07026 2.07730 2.08542 2.08541 2.00962 2.06176 2.08756 2.13382 2.10862 2.11480 2.05973 2.10112 2.11688 2.06514 2.11119 2.08210 2.08972 2.10875 2.08166 2.09263 2.11175 2.08519 2.08564 2.10878 2.08211 2.09187 2.20841 2.05243 2.02207 2.09996 2.08859 2.09463 2.09843 2.08970 2.09505 2.09940 2.08956 2.09414 2.09857 2.08832 2.09629 2.08419 2.09986 2.09910 2.08646 2.09847 2.09824 2.15476 2.07873 2.04925 2.11443 2.12955 2.03920 2.13663 1.92204 2.22452 1.83098 1.92707 1.92767 1.93923 1.93933 1.89927 0.00303 -3.13946 -3.13854 1.05400 -1.04747 0.55633 -2.59566 -2.57518 0.55601 0.79990 -2.33118 -2.35206 0.80005 -2.99938 0.11584 0.15273 -3.01524 3.11260 -0.00886 -0.01891 -3.14038 -3.11586 0.06312 0.01561 -3.08859 3.12798 0.00465 -0.02382 3.13603 -3.13774 0.03520 0.01416 -3.09609 0.00980 -3.12847 3.13118 -0.00710 0.01666 -3.12369 3.13988 -0.00047 -0.00317 -3.13089 3.10102 -0.02669 0.00271 -3.13663 3.11278 -0.02655 -3.08909 0.08588 0.07848 -3.02974 0.00312 3.13605 3.14138 -0.00887 0.00068 3.13679 3.14102 -0.00606 -0.00640 -3.13933 3.12127 -0.01166 -0.01029 3.13679 3.12904 -0.00707 -3.11129 0.03374 -0.00255 -3.14071 3.13432 -0.00822 -0.01054 3.13010 0.00004 0.00001 0.00009 0.00019 0.00006 -0.00001 0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00008 -0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00010 -0.00008 -0.00002 0.00007 -0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00001 0.00003 0.00000 0.00003 0.00000 0.00004 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00022 0.00009 0.00024 0.00026 0.00011 -0.00004 0.00009 0.00000 0.00003 -0.00014 -0.00004 -0.00009 -0.00003 -0.00005 -0.00008 -0.00004 -0.00002 -0.00002 -0.00021 -0.00004 -0.00008 -0.00002 -0.00006 -0.00002 -0.00006 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00028 -0.00001 0.00000 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0.00007 -0.00035 -0.00021 -0.00006 -0.00014 -0.00010 -0.00018 0.00004 -0.00009 0.00010 -0.00004 -0.00025 -0.00027 -0.00019 -0.00020 0.00047 -0.00036 0.00048 -0.00035 -0.00014 -0.00008 -0.00012 0.00014 0.00002 0.00002 -0.00002 0.00006 -0.00003 0.00020 0.00003 0.00003 0.00000 0.00003 0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00003 0.00007 0.00002 0.00002 0.00002 -0.00009 -0.00002 0.00028 0.00003 0.00002 0.00008 0.00007 -0.00016 0.00007 -0.00020 0.00013 0.00007 -0.00006 -0.00001 0.00008 0.00001 -0.00009 0.00003 -0.00002 -0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00010 0.00008 0.00005 -0.00007 0.00001 0.00015 -0.00011 -0.00004 -0.00002 -0.00005 0.00006 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00009 -0.00005 0.00013 -0.00001 0.00005 -0.00005 0.00015 -0.00011 -0.00004 0.00013 0.00001 0.00003 -0.00011 -0.00007 0.00001 0.00012 0.00005 0.00054 0.00060 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0.00011 -0.00005 0.00004 -0.00001 -0.00003 0.00005 0.00001 -0.00006 0.00006 -0.00008 0.00001 0.00001 -0.00002 -0.00001 0.00007 -0.00013 0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00006 0.00003 0.00003 -0.00004 0.00011 -0.00007 0.00010 0.00001 0.00003 -0.00005 -0.00003 -0.00005 0.00043 -0.00043 0.00029 0.00029 0.00033 0.00159 0.00034 0.00148 0.00024 0.00118 -0.00004 0.00129 0.00007 0.00037 0.00060 0.00026 0.00049 -0.00079 -0.00044 0.00041 0.00077 0.00060 0.00100 -0.00061 -0.00021 -0.00043 -0.00029 0.00075 0.00089 0.00030 0.00085 -0.00089 -0.00034 0.00001 0.00033 -0.00034 -0.00003 -0.00016 0.00002 -0.00031 -0.00012 0.00039 0.00058 -0.00002 0.00017 0.00044 0.00059 -0.00010 0.00004 -0.00002 0.00014 -0.00024 -0.00009 -0.00025 -0.00012 -0.00056 -0.00044 -0.00030 -0.00003 -0.00048 -0.00021 0.00005 -0.00007 -0.00014 -0.00027 0.00016 -0.00011 0.00001 -0.00026 -0.00023 -0.00007 -0.00038 -0.00022 0.00056 -0.00035 0.00041 -0.00050 2.66446 2.79413 2.38082 2.81815 2.82303 2.62548 2.69303 2.69428 2.69161 2.68956 2.66556 2.06963 2.66519 2.07035 2.66422 2.07059 2.66731 2.06992 2.73448 2.07639 2.67278 2.07052 2.67444 2.07052 2.67421 2.07066 2.67188 2.07014 2.07040 2.07045 2.60118 2.07483 2.77900 2.07028 2.07733 2.08546 2.08545 2.00939 2.06197 2.08738 2.13379 2.10874 2.11475 2.05963 2.10107 2.11699 2.06509 2.11123 2.08209 2.08969 2.10880 2.08167 2.09257 2.11180 2.08511 2.08566 2.10879 2.08209 2.09186 2.20847 2.05231 2.02213 2.09995 2.08863 2.09460 2.09842 2.08970 2.09506 2.09938 2.08958 2.09414 2.09858 2.08830 2.09631 2.08423 2.09982 2.09910 2.08647 2.09844 2.09826 2.15473 2.07875 2.04925 2.11437 2.12958 2.03923 2.13659 1.92215 2.22445 1.83109 1.92708 1.92770 1.93917 1.93930 1.89923 0.00346 -3.13988 -3.13825 1.05429 -1.04714 0.55792 -2.59532 -2.57370 0.55625 0.80107 -2.33122 -2.35078 0.80012 -2.99901 0.11644 0.15298 -3.01475 3.11181 -0.00931 -0.01850 -3.13961 -3.11526 0.06412 0.01500 -3.08880 3.12755 0.00436 -0.02308 3.13692 -3.13744 0.03604 0.01327 -3.09643 0.00981 -3.12815 3.13084 -0.00712 0.01649 -3.12367 3.13957 -0.00060 -0.00279 -3.13030 3.10100 -0.02652 0.00315 -3.13604 3.11268 -0.02651 -3.08911 0.08602 0.07823 -3.02983 0.00287 3.13592 3.14082 -0.00931 0.00038 3.13676 3.14054 -0.00627 -0.00635 -3.13941 3.12113 -0.01193 -0.01013 3.13668 3.12905 -0.00732 -3.11152 0.03367 -0.00294 -3.14093 3.13489 -0.00857 -0.01013 3.12960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000026 0.005843 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.117300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 20 19 20 19 4 5 10 6 8 7 9 11 21 12 22 13 23 14 24 17 25 15 26 16 27 15 28 16 29 30 31 18 32 19 33 34 35 36 1.4099 1.4786 1.2598 1.4911 1.4938 1.3894 1.4251 1.4257 1.4243 1.4232 1.4106 1.0952 1.4104 1.0956 1.4099 1.0957 1.4115 1.0954 1.4471 1.0988 1.4144 1.0957 1.4153 1.0957 1.4152 1.0957 1.4139 1.0955 1.0956 1.0956 1.3765 1.098 1.4706 1.0955 1.0993 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 19 4 4 5 3 3 6 3 3 7 4 4 11 5 5 12 4 4 13 5 5 14 3 3 17 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 10 10 18 17 17 19 1 1 2 1 1 1 34 34 35 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 10 10 6 8 8 7 9 9 11 21 21 12 22 22 13 23 23 14 24 24 17 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 18 32 32 19 33 33 2 18 18 34 35 36 35 36 36 115.1426 118.1302 119.6085 122.2587 120.8149 121.1689 118.0136 120.3854 121.2882 118.3237 120.9624 119.2954 119.7322 120.8225 119.2704 119.8989 120.9943 119.4728 119.4986 120.8242 119.2964 119.8551 126.5324 117.5958 115.856 120.3188 119.6672 120.0137 120.2312 119.7312 120.0375 120.2868 119.7231 119.9853 120.2394 119.6519 120.1086 119.4156 120.313 120.2695 119.5456 120.2335 120.2201 123.4584 119.1022 117.4132 121.1478 122.0145 116.8374 122.4196 110.125 127.4554 104.9075 110.413 110.4472 111.1096 111.1155 108.8204 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 19 5 5 10 10 4 4 10 10 4 4 5 5 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 21 21 5 5 22 22 4 4 23 23 5 5 24 24 3 3 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 17 17 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 19 19 20 20 20 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 2 18 34 35 36 6 8 6 8 7 9 7 9 17 25 17 25 11 21 11 21 13 23 13 23 12 22 12 22 14 24 14 24 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 18 32 18 32 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 19 33 19 33 1 2 1 0.1738 -179.8776 -179.8252 60.3899 -60.0156 31.8753 -148.7205 -147.5471 31.8571 45.8307 -133.5667 -134.7632 45.8394 -171.8518 6.6372 8.7505 -172.7605 178.3388 -0.5079 -1.0837 -179.9304 -178.5258 3.6164 0.8946 -176.9632 179.22 0.2663 -1.365 179.6812 -179.7792 2.0167 0.8113 -177.3928 0.5617 -179.2482 179.4034 -0.4066 0.9544 -178.9742 179.9016 -0.027 -0.1818 -179.3865 177.6754 -1.5292 0.1551 -179.7156 178.3492 -1.5214 -176.9917 4.9208 4.4963 -173.5912 0.1787 179.6823 179.988 -0.5084 0.0388 179.7246 179.9672 -0.347 -0.3667 -179.8706 178.8358 -0.6681 -0.5893 179.7249 179.2808 -0.405 -178.2639 1.9331 -0.1464 -179.9493 179.5835 -0.4711 -0.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,15,16,11,13,12,14,17,6,8,7,9,10,18,4,5,3,19,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s3;s6;s7;s8;s9;s11s13;s12s14;s10;s17;s1s2s18;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262164 0.000000 6.006840 5.314497 0.000000 7.223590 6.746736 1.483061 0.000000 6.504412 5.304076 1.482341 2.506780 0.000000 8.227657 7.688520 2.500221 1.404458 3.027376 0.000000 7.488010 6.102762 2.496687 3.103285 1.403789 3.583031 0.000000 7.617064 7.374407 2.504239 1.404003 3.648230 2.429360 3.959071 0.000000 6.372801 5.006900 2.503605 3.577829 1.403571 3.771598 2.430296 4.857803 0.000000 4.772123 4.408344 1.348487 2.463791 2.496897 3.586318 3.556503 3.059520 3.171387 0.000000 9.422103 9.018912 3.782068 2.425443 4.360567 1.396695 4.697372 2.799186 5.135128 4.778132 0.000000 8.240937 6.566018 3.778884 4.410895 2.423953 4.644059 1.396982 5.317664 2.799708 4.773439 5.699848 0.000000 8.898474 8.755046 3.785253 2.425561 4.810205 2.799110 4.986663 1.397411 5.975910 4.399653 2.421829 6.256222 0.000000 7.249903 5.570295 3.783837 4.754720 2.424193 4.788236 2.799917 6.014097 1.397390 4.496329 6.061765 2.422271 7.066269 0.000000 9.724283 9.494606 4.284728 2.801679 5.100599 2.423456 5.300350 2.423548 6.093236 5.108809 1.399035 6.425543 1.398408 7.089495 0.000000 8.135670 6.326720 4.281915 5.094698 2.799587 5.159753 2.423645 6.207697 2.423514 5.156269 6.311741 1.398966 7.189026 1.398544 7.237412 0.000000 3.584298 2.950356 2.482322 3.838460 2.992493 4.872811 4.018396 4.462117 3.239457 1.459180 6.146589 4.975359 5.829068 4.375511 6.551678 5.125603 0.000000 2.319104 2.434018 3.693470 4.916541 4.319462 5.950313 5.357369 5.384579 4.413630 2.458361 7.160116 6.277272 6.701363 5.499838 7.486664 6.340462 1.343738 0.000000 1.383360 1.211269 4.926105 6.257395 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227 228 229 230 231 232 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85932 0.94917 0.88085 0.98840 1.19262 1.25790 0.15436 0.38136 0.47850 1.13244 0.85925 0.97284 0.82949 1.28481 1.09616 1.03437 0.41772 0.22131 0.37462 1.17434 0.81374 0.75572 0.42302 0.93420 0.91215 0.76064 -0.06075 -0.18100 0.23746 1.17433 0.81377 0.75305 0.45586 0.89853 0.83837 0.87970 -0.08280 0.06062 -0.09516 1.17432 0.81377 0.75077 0.46928 0.82140 0.90813 0.89136 0.13997 -0.13432 -0.11285 1.17436 0.81395 0.75337 0.54720 0.89984 0.84355 0.88309 0.06540 0.20505 0.21041 1.17436 0.81395 0.75283 0.54847 0.80312 0.92748 0.89557 0.21482 0.05852 0.21467 1.17436 0.81396 0.75231 0.54498 0.91755 0.82446 0.88541 0.14587 0.17504 0.19800 1.17436 0.81394 0.75238 0.54474 0.80040 0.93407 0.89309 0.22798 0.08783 0.19080 1.17436 0.81389 0.75112 0.56214 0.91649 0.93747 0.77538 0.02608 0.16730 0.25956 1.17439 0.81410 0.75597 0.51080 0.91095 0.82830 0.88234 0.09312 0.12376 0.13060 1.17439 0.81411 0.75620 0.50999 0.80008 0.92875 0.89240 0.20573 0.03228 0.10614 1.17439 0.81411 0.75541 0.51289 0.90342 0.83467 0.88342 0.00293 0.20891 0.13792 1.17438 0.81412 0.75558 0.51325 0.79946 0.92628 0.89615 0.20434 0.00263 0.13908 1.17439 0.81413 0.75587 0.52360 0.92096 0.83070 0.86770 0.14733 0.16317 0.04600 1.17439 0.81413 0.75566 0.52733 0.79566 0.94580 0.87786 0.17787 0.14437 0.03099 1.17444 0.81390 0.76539 0.50680 0.92745 0.95959 0.71283 0.00207 0.05629 0.20019 1.17433 0.81403 0.75333 0.54122 0.90272 0.94348 0.79102 0.06368 0.13277 0.25724 1.17454 0.81392 0.80339 0.21868 0.89861 0.84153 0.75059 0.07068 0.07406 0.16333 1.17433 0.81431 0.75361 0.65922 0.69755 0.97128 0.98098 0.06976 0.18501 0.20195 0.51785 0.23100 0.51792 0.23311 0.51858 0.22489 0.51778 0.21871 0.51578 0.22985 0.51896 0.24912 0.51890 0.24863 0.51918 0.24895 0.51876 0.24700 0.51907 0.24672 0.51892 0.24671 0.50817 0.21157 0.51172 0.22961 0.51566 0.25491 0.51380 0.24871 0.51384 0.24907 1.8724 -0.6955 0.1976 2.0072 -105.4041 -108.9058 -111.1747 4.1944 -3.1207 4.1827 3.0907 -0.4109 -2.6798 4.1944 -3.1207 4.1827 -43.0544 45.8606 4.5755 26.5106 -67.9224 13.3431 10.6154 7.5724 -8.8078 -0.9726 -5940.5345 -2465.8259 -493.6866 88.2201 87.5314 -24.7105 -82.7080 56.4680 -106.9847 -1624.5715 -1234.1857 -499.3741 -24.1108 -53.3264 -30.4416 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 0 248.19139999999987 AuxInfo=1/0/N:20,15,16,11,13,12,14,17,6,8,7,9,10,18,4,5,3,19,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s3;s6;s7;s8;s9;s11s13;s12s14;s10;s17;s1s2s18;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340842 0.000000 6.141133 5.358689 0.000000 7.319593 6.773077 1.491087 0.000000 6.655266 5.358055 1.493811 2.560303 0.000000 8.553974 7.867090 2.535966 1.425053 3.008806 0.000000 7.779189 6.316544 2.532317 3.081837 1.424335 3.220033 0.000000 7.471815 7.280417 2.540979 1.425723 3.817686 2.443767 4.237263 0.000000 6.398892 4.892411 2.542700 3.746029 1.423225 4.055370 2.444969 5.030808 0.000000 4.845107 4.400801 1.389356 2.490127 2.525328 3.729036 3.695950 2.990619 3.117104 0.000000 9.706580 9.179199 3.833321 2.467545 4.398011 1.410561 4.424318 2.820913 5.454806 4.905847 0.000000 8.533705 6.780904 3.830617 4.444415 2.465050 4.363940 1.410375 5.635689 2.822696 4.899284 5.493157 0.000000 8.768570 8.681535 3.836389 2.467910 4.985458 2.821556 5.209655 1.409862 6.213797 4.371378 2.443226 6.547109 0.000000 7.305595 5.488515 3.838394 4.926804 2.465084 5.007558 2.822630 6.253901 1.411502 4.482015 6.347344 2.444508 7.369567 0.000000 9.809245 9.547403 4.348622 2.857749 5.227746 2.450413 5.295703 2.450069 6.398275 5.172212 1.414405 6.494733 1.415159 7.417478 0.000000 8.326041 6.413607 4.346601 5.216444 2.852830 5.144096 2.449938 6.513673 2.449809 5.223490 6.372384 1.415282 7.519926 1.413891 7.467395 0.000000 3.657320 2.954100 2.533422 3.865534 3.055370 5.031763 4.230082 4.382316 3.154679 1.447136 6.285526 5.174400 5.778892 4.345905 6.607065 5.227783 0.000000 2.361628 2.450118 3.784886 4.970710 4.426177 6.199447 5.599717 5.238398 4.397212 2.487059 7.371390 6.515242 6.584284 5.522817 7.544063 6.487582 1.376505 0.000000 1.409926 1.259808 5.013598 6.311963 5.357919 7.498615 6.448082 6.646060 5.073388 3.833219 8.731000 7.144923 8.011028 5.942336 8.963510 6.926395 2.480215 1.470581 0.000000 1.478586 2.727444 7.435160 8.685969 7.779043 9.896393 8.839152 8.890282 7.382853 6.199994 11.093165 9.441806 10.206261 8.103554 11.240209 9.109271 4.905895 3.723849 2.438353 0.000000 8.721727 7.811596 2.744179 2.181220 2.692079 1.095234 2.864022 3.438191 3.487966 4.025236 2.172922 3.762136 3.916758 4.250049 3.440110 4.374284 5.149236 6.391663 7.582223 9.993830 0.000000 8.221420 6.927327 2.735931 2.840419 2.180598 2.994396 1.095594 3.748332 3.438349 3.933059 3.980423 2.174846 4.572214 3.918222 4.678239 3.441525 4.670026 5.999338 6.950537 9.341745 2.946189 0.000000 6.744000 6.732336 2.756307 2.184148 4.126362 3.439235 4.638644 1.095716 5.287928 2.732820 3.916030 6.044291 2.170171 6.557331 3.438573 6.882419 3.967097 4.634230 6.017902 8.156258 4.347975 4.181596 0.000000 5.759055 4.466287 2.754097 4.007689 2.179687 4.427445 3.438127 5.204033 1.095355 2.921323 5.805337 3.917706 6.417402 2.175192 6.677862 3.440505 2.802132 3.853050 4.523813 6.762066 3.941567 4.344359 5.383153 0.000000 4.898642 4.966277 2.133554 2.657916 3.500195 3.957543 4.601022 2.678641 4.138827 1.098806 4.911777 5.881169 3.955785 5.529653 4.918345 6.274943 2.165299 2.691286 4.155632 6.342868 4.469080 4.671821 2.241136 3.835743 0.000000 10.646672 10.030697 4.706975 3.455573 5.044474 2.172581 4.946319 3.916568 5.976234 5.847902 1.095670 5.814829 3.438187 6.706053 2.179769 6.643421 7.185918 8.308001 9.638917 12.015279 2.496063 4.562576 5.011670 6.363890 5.913732 0.000000 9.456512 7.666995 4.704057 5.122644 3.453971 4.933323 2.173099 6.206195 3.918342 5.814245 5.884148 1.095664 6.983353 3.438998 6.850759 2.180810 6.128434 7.460733 8.069304 10.335234 4.384480 2.499872 6.640671 5.013359 6.753828 6.113281 0.000000 9.089398 9.210822 4.712056 3.456397 5.935806 3.917186 6.152655 2.172617 7.174821 5.040801 3.437875 7.502824 1.095743 8.360545 2.180204 8.510430 6.387337 7.038811 8.457403 10.528925 5.012411 5.452499 2.492806 7.338621 4.466004 4.346544 7.899336 0.000000 7.410921 5.538580 4.714128 5.851865 3.453140 5.915957 3.918043 7.180265 2.173097 5.181729 7.247045 3.439490 8.310584 1.095470 8.347278 2.180160 4.854385 5.870791 6.099444 8.073392 5.109433 5.013636 7.455644 2.498868 6.203214 7.556750 4.347779 9.302909 0.000000 10.812149 10.622748 5.444204 3.953349 6.294821 3.443823 6.283669 3.443185 7.455539 6.241974 2.182921 7.423582 2.183135 8.434344 1.095600 8.428418 7.680622 8.578546 10.010215 12.255073 4.345095 5.613562 4.342569 7.737308 5.923487 2.515457 7.693745 2.515070 9.359174 0.000000 9.123149 7.085489 5.442218 6.283045 3.948455 6.122773 3.443054 7.579929 3.443007 6.295603 7.288413 2.182884 8.547402 2.181487 8.427718 1.095628 6.209139 7.418671 7.724956 9.792595 5.295476 4.346643 7.958889 4.345596 7.356142 7.460945 2.515419 9.541826 2.514887 9.351590 0.000000 4.026583 2.624585 2.813993 4.279118 2.767168 5.299989 3.810070 5.002126 2.621506 2.201207 6.639809 4.515168 6.404176 3.577705 7.118159 4.424034 1.097964 2.119424 2.657875 5.045828 5.236220 4.413586 4.690055 2.463244 3.136367 7.465266 5.467346 7.090318 4.055167 8.210012 5.334721 0.000000 2.474663 3.372075 4.156428 5.100203 5.073381 6.367593 6.273444 5.128667 5.172521 2.769399 7.406149 7.312700 6.373583 6.398990 7.415776 7.372519 2.166532 1.095537 2.194876 3.951954 6.695787 6.560949 4.442785 4.567064 2.516373 8.377536 8.251288 6.705163 6.770842 8.392680 8.345808 3.112719 0.000000 2.056905 3.796138 8.197794 9.365150 8.667976 10.603740 9.764372 9.454003 8.318227 6.898055 11.740383 10.435865 10.714135 9.105601 11.797577 10.137362 5.704256 4.417853 3.322743 1.099259 10.764552 10.221113 8.671501 7.646527 6.890642 12.683381 11.337414 10.954345 9.079182 12.776946 10.847311 5.978606 4.397493 0.000000 2.131261 2.711202 7.635237 8.910289 7.891911 10.149658 8.816868 9.099459 7.564661 6.464526 11.361796 9.356141 10.434445 8.196663 11.497860 9.072933 5.129089 4.078437 2.730988 1.103555 10.252693 9.280531 8.326154 7.083272 6.690298 12.299799 10.174419 10.741745 8.213774 12.521045 9.710620 5.128907 4.444422 1.816591 0.000000 2.131686 2.704416 7.634427 8.956971 7.823130 10.073197 8.913824 9.316881 7.232156 6.477536 11.324341 9.397560 10.657751 7.829251 11.596403 8.904270 5.131305 4.078652 2.728768 1.103551 10.055661 9.529138 8.679916 6.554852 6.730703 12.187384 10.321252 11.071434 7.654732 12.633585 9.514290 5.132573 4.442522 1.816652 1.794828 0.000000 0.4453668 0.1733874 0.1297303 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11628 NPrTT= 59808 LenC2= 9899 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.497560470950 -844.603076643584 -0.105516172634 -844.679205020941 -0.076128377357 -844.119902274147 0.559302746794 -844.763744782444 -0.643842508297 -844.811205024045 -0.047460241601 -844.813227404376 -0.002022380331 -844.813346428831 -0.000119024455 -844.813421793598 -0.000075364766 -844.813430149666 -0.000008356068 -844.813424699541 0.000005450125 -844.813424620761 0.000000078780 -844.813424981920 -0.000000361159 -844.813425052376 -0.000000070456 -844.813425089270 -0.000000036894 -844.813425089730 -0.000000000460 -844.813425089800 -0.000000000070 -844.813425089789 0.000000000011 -844.813425089818 -0.000000000029 -844.813425090 19 8.415175019014e+02 -4.679513128653e+03 1.637047805060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36678520e-01 -2.73627626e-01 7.77572691e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003260298 -0.022877874 0.002418912 -0.011916927 0.070346783 -0.007025836 0.022992665 0.008191440 -0.000351552 -0.011651439 0.003187508 -0.002283189 -0.004459089 -0.010473305 0.001926852 0.002097141 0.006432522 0.004821183 0.005735812 -0.000729326 -0.004929012 -0.002619627 -0.005570469 -0.004640943 -0.004836882 -0.000581786 0.005005994 -0.027627351 -0.010156030 -0.002413883 0.006013045 0.002821267 0.008167907 0.004740130 0.004956599 -0.008087538 0.001870258 -0.007245020 -0.007775822 -0.004461037 0.005031521 0.008831194 0.010007168 -0.005107067 -0.000460537 -0.000442227 0.010926394 0.001715774 0.028006593 0.011442671 -0.003549801 -0.020894717 -0.007979539 0.000468177 0.018101934 -0.052355200 0.004753947 -0.002329015 -0.005394155 0.000632871 -0.001277523 0.002499112 0.002226490 0.001667756 -0.002232454 -0.002970826 -0.003443413 0.000081516 -0.002975809 -0.001461389 -0.003000842 0.002476019 0.002178572 -0.002016320 0.002130883 0.002995641 0.000734846 0.003349279 0.001740373 0.002602207 -0.003281780 0.001397241 -0.002826272 -0.003498323 -0.001763567 0.002003626 0.003481348 0.004495270 -0.001978175 -0.000220335 0.000073892 0.004775746 0.000502689 -0.003533577 -0.002094228 0.001713902 0.002126828 -0.001650679 0.000050496 -0.007079818 0.000189990 0.000250530 -0.004962713 0.003670412 -0.003485420 -0.004740305 0.004374581 0.003026157 0.070346783 0.011106811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.828770807692 -844.828810591941 -0.000039784249 -844.828810659322 -0.000000067381 -844.828810674729 -0.000000015407 -844.828810812142 -0.000000137413 -844.828810822249 -0.000000010107 -844.828810822500 -0.000000000251 -844.828810822534 -0.000000000035 -844.828810822550 -0.000000000015 -844.828810823 9 8.404871277350e+02 -4.645002869053e+03 1.620383750736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V -18.795612 -18.745075 -10.015090 -9.941431 -9.933928 -9.927204 -9.926002 -9.920844 -9.916202 -9.915504 -9.915374 -9.914884 -9.914719 -9.914524 -9.913666 -9.913511 -9.913274 -9.913219 -9.912867 -9.912145 -0.991544 -0.914142 -0.798642 -0.781179 -0.751169 -0.720869 -0.685502 -0.683902 -0.679028 -0.670019 -0.641282 -0.592120 -0.560796 -0.553958 -0.546062 -0.536901 -0.502136 -0.489413 -0.470678 -0.465196 -0.444284 -0.426227 -0.414348 -0.411693 -0.409849 -0.407964 -0.401499 -0.388937 -0.381836 -0.380813 -0.379016 -0.360854 -0.358290 -0.348868 -0.336627 -0.334596 -0.327316 -0.320124 -0.311407 -0.305022 -0.299786 -0.295462 -0.292304 -0.252233 -0.244565 -0.237927 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2.538284 2.022110 2.238518 2.245634 2.069880 2.476045 2.589735 2.737773 2.693489 2.427437 2.463587 2.556193 2.609774 2.620900 2.749042 2.587998 2.840210 2.776162 2.858223 2.899941 2.855233 2.797579 2.949635 2.871144 2.877892 2.924142 2.944775 3.083810 3.039985 2.506756 3.073050 2.701754 2.741946 2.696903 2.602263 2.672368 2.705188 2.807586 2.752074 2.826652 2.653602 2.787202 2.891046 2.733335 2.777835 2.885854 2.810928 2.893454 2.939241 5.056182 5.388863 57.410049 57.407195 57.405793 57.406287 57.390758 57.403544 57.406164 57.405529 57.403171 57.400264 57.396120 57.397054 57.399333 57.400317 57.397390 57.387892 57.379001 57.386369 105.849621 105.840974 8.404871277350D+02 PT2666.800S 2018-03-16T20:41:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274821 -0.222993 0.230478 0.303730 0.278159 -0.396216 -0.403793 -0.431956 -0.419587 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79561 -18.74507 -10.01509 -9.94143 -9.93393 -9.92720 -9.92600 -9.92084 -9.91620 -9.91550 -9.91537 -9.91488 -9.91472 -9.91452 -9.91367 -9.91351 -9.91327 -9.91322 -9.91287 -9.91214 -0.99154 -0.91414 -0.79864 -0.78118 -0.75117 -0.72087 -0.68550 -0.68390 -0.67903 -0.67002 -0.64128 -0.59212 -0.56080 -0.55396 -0.54606 -0.53690 -0.50214 -0.48941 -0.47068 -0.46520 -0.44428 -0.42623 -0.41435 -0.41169 -0.40985 -0.40796 -0.40150 -0.38894 -0.38184 -0.38081 -0.37902 -0.36085 -0.35829 -0.34887 -0.33663 -0.33460 -0.32732 -0.32012 -0.31141 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85926 0.95288 0.89705 0.97573 1.17171 1.25984 0.16921 0.38292 0.48102 1.13253 0.85917 0.97572 0.85434 1.28631 1.05730 1.03160 0.43965 0.23578 0.38871 1.17440 0.81377 0.75619 0.44080 0.92134 0.90232 0.75308 -0.08102 -0.18471 0.22758 1.17437 0.81383 0.75097 0.48500 0.90207 0.87227 0.82204 -0.10896 -0.04581 0.04876 1.17436 0.81383 0.74893 0.49224 0.84243 0.90009 0.85738 0.07946 -0.11663 -0.05527 1.17440 0.81396 0.75317 0.56661 0.90482 0.88969 0.81268 0.03904 0.20284 0.22570 1.17440 0.81396 0.75286 0.56163 0.82782 0.92214 0.85671 0.21383 0.04765 0.21828 1.17439 0.81398 0.75196 0.56303 0.92783 0.85977 0.82083 0.15565 0.14025 0.20258 1.17440 0.81396 0.75297 0.56642 0.81901 0.92909 0.85904 0.22300 0.08838 0.18800 1.17437 0.81392 0.74871 0.58839 0.91176 0.93452 0.76980 0.03038 0.14637 0.26495 1.17441 0.81413 0.75519 0.52599 0.92435 0.86867 0.81272 0.11424 0.05963 0.18104 1.17441 0.81414 0.75501 0.52643 0.82834 0.92203 0.85497 0.17830 0.03872 0.13602 1.17441 0.81413 0.75477 0.52966 0.90578 0.88219 0.81697 -0.02512 0.18275 0.19624 1.17441 0.81414 0.75507 0.52820 0.82690 0.91806 0.86073 0.18009 0.00946 0.16108 1.17443 0.81415 0.75632 0.53842 0.92663 0.86873 0.80283 0.12161 0.09632 0.14371 1.17443 0.81415 0.75605 0.54198 0.81652 0.94054 0.84156 0.13480 0.14247 0.07813 1.17445 0.81392 0.76495 0.51905 0.92136 0.96197 0.70611 0.00377 0.07044 0.20531 1.17436 0.81406 0.75299 0.54891 0.89312 0.93960 0.78464 0.05803 0.13379 0.26550 1.17463 0.81395 0.80231 0.25466 0.88241 0.82460 0.73953 0.06093 0.05978 0.17683 1.17436 0.81433 0.75111 0.66855 0.69381 0.96114 0.97532 0.07538 0.18634 0.20597 0.51466 0.22589 0.51498 0.22733 0.51601 0.23733 0.51524 0.21835 0.51524 0.24710 0.51577 0.25463 0.51574 0.25422 0.51579 0.25540 0.51546 0.25245 0.51555 0.25207 0.51553 0.25223 0.50945 0.19954 0.51057 0.23846 0.51344 0.25689 0.50992 0.25073 0.50992 0.25120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282047 -0.261130 0.276249 0.285464 0.263184 -0.382916 -0.389281 -0.410264 -0.414276 -0.383158 -0.230378 -0.228360 -0.231781 -0.228133 -0.243151 -0.240646 -0.141331 -0.365000 0.210371 -0.506320 0.259455 0.257693 0.246657 0.266403 0.237665 0.229597 0.230030 0.228807 0.232086 0.232374 0.232244 0.291011 0.250969 0.229672 0.239355 0.238885 0.00000 9.28677692e-01 -2.40338628e-01 6.36864661e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3605 -0.6109 0.1619 2.4436 -102.6149 -105.8895 -116.2306 4.7140 -3.4730 5.1379 5.6301 2.3555 -7.9856 4.7140 -3.4730 5.1379 -35.8921 40.3590 1.9827 33.6162 -59.4638 3.6571 -1.7206 8.0548 -9.7623 -2.1943 -5932.1246 -2623.9457 -410.9482 100.5523 121.0273 -102.9812 -118.6509 72.5553 -182.4193 -1675.9087 -1299.3740 -535.5825 -27.9198 -60.4688 -35.8682 0 -844.8288108 6.4E-9 3.386E-5 4.1858423,1.7512712,-5.9371135,3.5047683,-2.5820547,3.8198894 C01 [X(C18H16O2)] 0.9286777 -0.2403386 0.0636865 @ -0.000020115 -0.000036436 0.000025372 -0.000015186 0.000090678 0.000035933 -0.000145941 0.000030923 0.000029467 0.000090052 -0.000002671 -0.000104783 0.000063817 -0.000010379 0.000071960 0.000048675 -0.000017752 0.000027202 -0.000030513 0.000025933 -0.000015436 0.000031966 -0.000062582 0.000023501 -0.000068620 0.000068006 -0.000021643 -0.000072558 0.000016041 -0.000014111 0.000007609 -0.000004610 -0.000026538 -0.000000149 -0.000000161 0.000024805 -0.000003944 -0.000000993 0.000021921 -0.000010328 -0.000033583 -0.000004366 -0.000042953 0.000023343 0.000003305 0.000027689 -0.000016540 -0.000017656 0.000039620 -0.000030273 0.000006737 0.000051595 0.000022675 0.000021394 0.000026249 -0.000071785 -0.000086905 0.000032109 -0.000005639 0.000013990 0.000007435 -0.000037726 -0.000003501 -0.000021594 0.000016463 -0.000005046 0.000005468 0.000013277 -0.000000311 0.000012848 0.000002352 0.000003006 0.000008612 0.000024425 0.000018754 0.000000856 -0.000016152 0.000011351 -0.000003471 0.000002754 -0.000006232 0.000004194 0.000009981 -0.000013619 0.000011044 -0.000005282 0.000008677 0.000006149 -0.000000736 -0.000003699 0.000001395 0.000003706 -0.000002997 0.000003061 -0.000011340 -0.000013809 -0.000003938 -0.000005161 -0.000003129 -0.000020511 0.000000987 0.000001359 -0.000009666 0.000006523 -0.000011658 -0.000010954 0.000011733 0.000006703 248.19139999999987 AuxInfo=1/0/N:20,15,16,11,13,12,14,17,6,8,7,9,10,18,4,5,3,19,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s3;s6;s7;s8;s9;s11s13;s12s14;s10;s17;s1s2s18;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000270569 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,15,16,11,13,12,14,17,6,8,7,9,10,18,4,5,3,19,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s3;s6;s7;s8;s9;s11s13;s12s14;s10;s17;s1s2s18;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3057.inp" -scrdir="/scratch/" chk=000270569-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 000270569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 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 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| 0.000220 0.000057 0.027465 0.010661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.710620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.3031562373 232 544 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,15,16,11,13,12,14,17,6,8,7,9,10,18,4,5,3,19,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s3;s6;s7;s8;s9;s11s13;s12s14;s10;s17;s1s2s18;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340842 0.000000 6.141133 5.358689 0.000000 7.319593 6.773077 1.491087 0.000000 6.655266 5.358055 1.493812 2.560302 0.000000 8.553974 7.867090 2.535966 1.425053 3.008806 0.000000 7.779189 6.316544 2.532317 3.081837 1.424335 3.220033 0.000000 7.471815 7.280417 2.540979 1.425723 3.817686 2.443766 4.237262 0.000000 6.398892 4.892411 2.542700 3.746028 1.423225 4.055370 2.444969 5.030807 0.000000 4.845108 4.400801 1.389356 2.490127 2.525329 3.729035 3.695950 2.990618 3.117104 0.000000 9.706580 9.179198 3.833321 2.467545 4.398011 1.410561 4.424317 2.820913 5.454806 4.905847 0.000000 8.533706 6.780904 3.830617 4.444415 2.465050 4.363940 1.410375 5.635689 2.822696 4.899284 5.493156 0.000000 8.768571 8.681536 3.836390 2.467911 4.985458 2.821556 5.209655 1.409863 6.213798 4.371378 2.443226 6.547109 0.000000 7.305596 5.488515 3.838394 4.926803 2.465084 5.007558 2.822630 6.253900 1.411503 4.482015 6.347344 2.444507 7.369567 0.000000 9.809246 9.547404 4.348623 2.857750 5.227747 2.450414 5.295704 2.450069 6.398275 5.172212 1.414405 6.494733 1.415159 7.417478 0.000000 8.326042 6.413608 4.346602 5.216444 2.852830 5.144096 2.449939 6.513673 2.449810 5.223491 6.372384 1.415283 7.519926 1.413891 7.467396 0.000000 3.657321 2.954100 2.533421 3.865533 3.055370 5.031762 4.230082 4.382315 3.154680 1.447136 6.285525 5.174400 5.778891 4.345905 6.607065 5.227783 0.000000 2.361629 2.450118 3.784885 4.970709 4.426177 6.199447 5.599716 5.238398 4.397212 2.487059 7.371390 6.515242 6.584284 5.522817 7.544063 6.487582 1.376505 0.000000 1.409926 1.259808 5.013598 6.311963 5.357920 7.498615 6.448082 6.646059 5.073388 3.833219 8.731000 7.144923 8.011028 5.942336 8.963511 6.926396 2.480215 1.470581 0.000000 1.478585 2.727444 7.435160 8.685968 7.779043 9.896393 8.839152 8.890282 7.382853 6.199994 11.093164 9.441806 10.206261 8.103554 11.240209 9.109272 4.905896 3.723849 2.438353 0.000000 8.721727 7.811596 2.744179 2.181220 2.692079 1.095235 2.864022 3.438191 3.487965 4.025236 2.172923 3.762135 3.916758 4.250049 3.440111 4.374284 5.149236 6.391662 7.582223 9.993831 0.000000 8.221421 6.927327 2.735931 2.840419 2.180598 2.994396 1.095594 3.748331 3.438349 3.933059 3.980423 2.174846 4.572215 3.918222 4.678239 3.441525 4.670025 5.999338 6.950537 9.341745 2.946189 0.000000 6.744001 6.732336 2.756306 2.184148 4.126361 3.439235 4.638643 1.095716 5.287928 2.732819 3.916029 6.044291 2.170171 6.557331 3.438573 6.882419 3.967096 4.634230 6.017902 8.156258 4.347975 4.181596 0.000000 5.759055 4.466286 2.754096 4.007688 2.179687 4.427445 3.438127 5.204032 1.095355 2.921322 5.805336 3.917706 6.417402 2.175193 6.677862 3.440506 2.802132 3.853050 4.523813 6.762065 3.941567 4.344359 5.383152 0.000000 4.898643 4.966277 2.133554 2.657916 3.500195 3.957543 4.601022 2.678641 4.138828 1.098806 4.911777 5.881169 3.955785 5.529653 4.918346 6.274943 2.165298 2.691286 4.155632 6.342868 4.469081 4.671822 2.241136 3.835743 0.000000 10.646672 10.030697 4.706975 3.455573 5.044474 2.172581 4.946319 3.916568 5.976234 5.847902 1.095670 5.814828 3.438187 6.706053 2.179769 6.643421 7.185917 8.308001 9.638917 12.015279 2.496063 4.562576 5.011670 6.363889 5.913732 0.000000 9.456512 7.666995 4.704057 5.122644 3.453971 4.933323 2.173099 6.206194 3.918342 5.814245 5.884147 1.095663 6.983353 3.438998 6.850760 2.180810 6.128433 7.460733 8.069303 10.335234 4.384480 2.499871 6.640671 5.013359 6.753828 6.113280 0.000000 9.089399 9.210822 4.712056 3.456398 5.935807 3.917186 6.152655 2.172617 7.174821 5.040801 3.437875 7.502824 1.095743 8.360546 2.180204 8.510431 6.387337 7.038811 8.457403 10.528925 5.012412 5.452499 2.492806 7.338621 4.466005 4.346544 7.899336 0.000000 7.410922 5.538580 4.714128 5.851864 3.453139 5.915957 3.918042 7.180264 2.173097 5.181729 7.247044 3.439490 8.310584 1.095470 8.347278 2.180160 4.854385 5.870791 6.099444 8.073392 5.109433 5.013635 7.455644 2.498868 6.203214 7.556749 4.347779 9.302909 0.000000 10.812150 10.622748 5.444204 3.953349 6.294821 3.443822 6.283669 3.443186 7.455539 6.241974 2.182921 7.423581 2.183134 8.434344 1.095599 8.428418 7.680622 8.578546 10.010215 12.255072 4.345095 5.613562 4.342569 7.737308 5.923487 2.515457 7.693745 2.515070 9.359173 0.000000 9.123149 7.085489 5.442217 6.283045 3.948454 6.122772 3.443054 7.579928 3.443007 6.295603 7.288412 2.182884 8.547402 2.181486 8.427718 1.095628 6.209139 7.418671 7.724956 9.792595 5.295475 4.346643 7.958889 4.345595 7.356142 7.460944 2.515419 9.541826 2.514887 9.351589 0.000000 4.026583 2.624584 2.813993 4.279117 2.767169 5.299989 3.810070 5.002126 2.621506 2.201207 6.639808 4.515168 6.404176 3.577705 7.118159 4.424034 1.097964 2.119424 2.657875 5.045828 5.236220 4.413586 4.690055 2.463244 3.136367 7.465266 5.467346 7.090318 4.055167 8.210011 5.334721 0.000000 2.474664 3.372075 4.156428 5.100202 5.073382 6.367593 6.273444 5.128667 5.172521 2.769399 7.406149 7.312701 6.373584 6.398990 7.415776 7.372520 2.166533 1.095537 2.194876 3.951954 6.695787 6.560949 4.442785 4.567063 2.516373 8.377535 8.251288 6.705163 6.770842 8.392680 8.345808 3.112719 0.000000 2.056905 3.796139 8.197794 9.365149 8.667976 10.603740 9.764373 9.454003 8.318227 6.898056 11.740384 10.435865 10.714136 9.105601 11.797578 10.137362 5.704256 4.417854 3.322743 1.099260 10.764553 10.221113 8.671501 7.646527 6.890642 12.683381 11.337413 10.954345 9.079183 12.776946 10.847311 5.978606 4.397494 0.000000 2.131261 2.711202 7.635237 8.910289 7.891911 10.149658 8.816868 9.099459 7.564661 6.464526 11.361796 9.356141 10.434446 8.196663 11.497860 9.072933 5.129089 4.078438 2.730988 1.103555 10.252694 9.280531 8.326154 7.083272 6.690298 12.299799 10.174419 10.741745 8.213774 12.521045 9.710620 5.128907 4.444423 1.816591 0.000000 2.131685 2.704416 7.634427 8.956970 7.823131 10.073197 8.913824 9.316881 7.232156 6.477536 11.324341 9.397560 10.657751 7.829251 11.596404 8.904271 5.131305 4.078652 2.728768 1.103551 10.055662 9.529138 8.679916 6.554852 6.730703 12.187384 10.321252 11.071434 7.654732 12.633585 9.514290 5.132573 4.442522 1.816652 1.794828 0.000000 C18H16O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,15,16,11,13,12,14,17,6,8,7,9,10,18,4,5,3,19,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s3;s6;s7;s8;s9;s11s13;s12s14;s10;s17;s1s2s18;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4453668 0.1733874 0.1297303 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= 11628 NPrTT= 59808 LenC2= 9899 LenP2D= 31629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.530669943697 -844.622463250350 -0.091793306653 -844.652671610110 -0.030208359760 -844.267423363834 0.385248246276 -844.798570900480 -0.531147536646 -844.824583043051 -0.026012142571 -844.828373831684 -0.003790788634 -844.828731090142 -0.000357258458 -844.828800041746 -0.000068951604 -844.828807046100 -0.000007004354 -844.828761131961 0.000045914139 -844.828761144692 -0.000000012731 -844.828761395560 -0.000000250868 -844.828761495029 -0.000000099469 -844.828761538051 -0.000000043022 -844.828761539417 -0.000000001366 -844.828761539515 -0.000000000098 -844.828761539547 -0.000000000032 -844.828761540 18 8.404874081139e+02 -4.645003527206e+03 1.620384201315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605197. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.55D+03 3.55D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.42D+02 4.78D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.46D+00 1.16D-01. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 7.23D-04 2.09D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 8.08D-08 1.80D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.95D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.70D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.572 -4.389 239.148 -8.862 -7.025 115.673 756.776 -43.434 467.101 -31.364 -19.440 212.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2690.500S 2018-03-16T20:53:40.000+01:00 -18.79562 -18.74507 -10.01509 -9.94143 -9.93392 -9.92720 -9.92600 -9.92084 -9.91620 -9.91549 -9.91537 -9.91487 -9.91471 -9.91452 -9.91366 -9.91349 -9.91327 -9.91321 -9.91287 -9.91214 -0.99155 -0.91414 -0.79863 -0.78117 -0.75116 -0.72087 -0.68549 -0.68390 -0.67902 -0.67002 -0.64128 -0.59212 -0.56079 -0.55396 -0.54606 -0.53690 -0.50213 -0.48941 -0.47067 -0.46519 -0.44428 -0.42622 -0.41434 -0.41170 -0.40985 -0.40796 -0.40150 -0.38894 -0.38183 -0.38081 -0.37901 -0.36085 -0.35829 -0.34887 -0.33661 -0.33459 -0.32731 -0.32012 -0.31140 -0.30502 -0.29978 -0.29546 -0.29230 -0.25223 -0.24457 -0.23792 -0.23435 -0.23173 -0.21731 -0.19437 -0.10678 -0.05191 -0.04974 -0.04451 -0.03805 0.01184 0.04456 0.05526 0.08544 0.09116 0.09193 0.09996 0.10336 0.11798 0.12425 0.12682 0.13095 0.13474 0.13541 0.13964 0.14670 0.14977 0.15446 0.16492 0.16959 0.18016 0.19324 0.19763 0.20050 0.20857 0.21384 0.21819 0.22338 0.23419 0.23547 0.23956 0.24857 0.25359 0.25936 0.26449 0.27194 0.28031 0.28553 0.28688 0.29615 0.29964 0.30725 0.31875 0.32012 0.32202 0.32841 0.34090 0.34262 0.34645 0.35239 0.35871 0.36589 0.37057 0.37140 0.37531 0.37798 0.38092 0.38863 0.39487 0.39706 0.40020 0.40672 0.41872 0.42782 0.42931 0.43051 0.43824 0.44411 0.46039 0.46554 0.47798 0.48279 0.49494 0.49630 0.50353 0.52681 0.53922 0.55217 0.55689 0.56098 0.57549 0.60341 0.60937 0.61344 0.61586 0.62085 0.63039 0.63706 0.65297 0.66115 0.67592 0.69259 0.70556 0.71461 0.72125 0.75581 0.77293 0.81028 0.81688 0.82183 0.84612 0.85287 0.87336 0.87995 0.89906 0.91047 0.91995 0.93244 0.94658 0.96253 0.97436 0.98789 0.99665 1.03393 1.03820 1.04991 1.05720 1.07007 1.09899 1.10794 1.11813 1.14166 1.16377 1.16721 1.18783 1.19627 1.25028 1.27274 1.32321 1.33518 1.35060 1.38793 1.40508 1.48948 1.49924 1.65723 1.74075 22.26313 22.40261 22.41414 22.49316 22.51484 22.53155 22.54515 22.55362 22.58839 22.60338 22.65624 22.66153 22.67606 22.68323 22.73270 22.75990 22.77077 22.77984 41.51536 41.55948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282048 -0.261125 0.276216 0.285555 0.263349 -0.383013 -0.389468 -0.410207 -0.414305 -0.383069 -0.230326 -0.228323 -0.231844 -0.228182 -0.243219 -0.240651 -0.141367 -0.365052 0.210387 -0.506336 0.259503 0.257755 0.246589 0.266411 0.237648 0.229566 0.230012 0.228815 0.232129 0.232378 0.232239 0.291053 0.251000 0.229677 0.239366 0.238887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.282048 -0.261125 0.276216 0.285555 0.263349 -0.123510 -0.131713 -0.163618 -0.147894 -0.145421 -0.000760 0.001689 -0.003029 0.003947 -0.010841 -0.008411 0.149686 -0.114052 0.210387 0.201595 0.00000 -9.14908229e-01 -2.68336672e-01 -1.22037431e-01 3.77571699e+02 -4.38890028e+00 2.39147811e+02 -8.86243192e+00 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