Gaussian 09 GINC-KIMIK2019 CBGUSER 000231100 EM64L-G09RevD.01 3-Jan-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 296.1895999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,18,11,14,17,19,6,7,9,8,13,15,10,12,4,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s8;s1s7;s7;s2s9;s3s10;s9;s5s12;s11;s13s16;s14;s15s18;s1;s2;s3;s5;s6;s6;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10645.inp" -scrdir="/scratch/" chk=000231100.chk nprocshared=4 mem=7GB #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 000231100 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 9 9 10 11 11 12 13 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 10 20 12 21 13 22 8 15 23 7 8 24 25 10 11 9 12 14 13 16 26 15 17 18 27 19 17 28 29 19 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.3963 1.4557 1.3836 1.4571 1.3887 1.4533 1.2078 1.3895 1.4558 1.4988 1.5197 1.116 1.1144 1.4089 1.4023 1.5007 1.4017 1.4024 1.4103 1.3971 1.0955 1.4163 1.4007 1.3961 1.0907 1.3978 1.3965 1.0903 1.0883 1.3992 1.0895 1.0899 1.0944 1.0928 1.0964 1.0945 1.0984 1.095 1.0934 1.0957 1.0954 1.0962 1.0933 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 12 13 15 7 7 7 8 8 24 6 6 10 4 4 6 8 8 12 1 1 7 7 7 16 2 2 9 3 3 10 9 9 18 5 5 12 11 11 17 13 13 16 14 14 19 15 15 18 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 5 5 5 41 41 42 1 2 3 5 6 6 6 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 22 23 8 24 25 24 25 25 10 11 11 6 9 9 12 14 14 7 13 13 16 26 26 9 15 15 10 17 17 18 27 27 12 19 19 17 28 28 16 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 113.2424 114.6022 114.6827 113.7604 113.5048 109.624 109.0632 110.8101 108.0992 105.3949 119.7718 121.5971 118.6145 122.9425 122.083 114.84 120.8869 119.4766 119.6344 118.0443 121.5573 120.2876 120.8248 119.0851 120.087 117.4077 122.8224 119.5491 123.254 116.1195 120.4312 120.4411 119.5331 120.0258 122.4657 116.9285 120.4591 120.777 119.6028 119.6186 119.0552 119.3872 121.5575 120.4698 119.9191 119.6058 119.4106 119.3006 121.2881 102.3917 109.4931 110.1742 111.5292 111.7008 111.2034 111.0508 108.6879 101.8891 111.7997 112.0042 110.9499 109.0376 110.894 102.1317 111.4029 111.2993 111.6925 110.6988 109.1949 102.146 111.2845 111.7395 111.4073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 20 20 10 10 10 21 21 12 12 12 22 22 13 13 13 23 23 15 15 15 8 8 24 24 25 25 7 7 24 24 25 25 6 6 11 11 6 6 10 10 4 4 6 6 8 8 14 14 8 8 12 12 1 1 7 7 7 7 26 26 2 2 9 9 3 3 10 10 9 9 27 27 5 5 12 12 11 11 28 28 14 14 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 10 10 20 20 20 12 12 21 21 21 13 13 22 22 22 15 15 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 7 13 32 33 34 9 15 35 36 37 10 17 38 39 40 12 19 41 42 43 10 11 10 11 10 11 4 9 4 9 4 9 1 13 1 13 16 26 16 26 12 14 12 14 2 15 2 15 18 27 18 27 3 17 3 17 17 28 17 28 5 19 5 19 16 29 16 29 19 30 19 30 18 31 18 31 13 29 13 29 15 31 15 31 -112.5422 71.276 -176.1043 65.4485 -57.1541 121.4817 -63.9497 51.5464 -71.8377 170.9725 61.3332 -123.7358 68.6209 -54.3994 -173.5259 -66.8882 117.5 55.0393 -67.81 174.139 -134.6293 46.8745 -10.1313 171.3725 104.7921 -73.704 -57.4364 126.7042 178.7089 2.8495 63.6847 -112.1747 4.8232 -178.9445 -176.6359 -0.4037 177.998 -2.6496 -0.5151 178.8374 109.9824 -69.4896 -74.1186 106.4093 -4.7569 -179.5108 174.7143 -0.0396 -178.8722 1.1534 1.6491 -178.3253 -8.2211 177.058 175.6816 0.9607 0.8962 -179.5721 -178.4498 1.0819 8.7128 -175.8264 -176.8302 -1.3693 -175.6703 4.2219 -0.5861 179.3061 -1.87 178.9689 178.1043 -1.0568 176.8687 -3.4375 1.1637 -179.1425 -0.3348 179.7754 -179.8664 0.2438 0.4515 -179.2359 179.6152 -0.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13994 LenP2D= 44113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.17D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00447 0.00650 0.00937 0.00957 0.00987 0.01085 0.01413 0.01572 0.01690 0.01800 0.01823 0.01914 0.01980 0.01993 0.02050 0.02080 0.02102 0.02108 0.02109 0.02122 0.02126 0.02135 0.02139 0.02215 0.02506 0.03037 0.03411 0.03495 0.04338 0.06422 0.06687 0.09885 0.10002 0.10057 0.10076 0.10099 0.10566 0.10629 0.10647 0.11048 0.13399 0.15201 0.15740 0.15841 0.15897 0.15980 0.15992 0.15999 0.16000 0.16003 0.16010 0.16016 0.16034 0.16042 0.16048 0.16116 0.16186 0.16354 0.16919 0.21420 0.22113 0.22156 0.22969 0.23233 0.23723 0.24041 0.24534 0.24977 0.25037 0.25144 0.25262 0.25411 0.25663 0.25974 0.28045 0.30452 0.31381 0.31925 0.32150 0.33039 0.33560 0.33815 0.34043 0.34116 0.34123 0.34204 0.34240 0.34276 0.34305 0.34332 0.34376 0.34455 0.34492 0.34609 0.34770 0.34789 0.34856 0.34915 0.35042 0.36698 0.37651 0.37809 0.38448 0.39072 0.41305 0.41517 0.42139 0.43833 0.44780 0.45241 0.45408 0.45531 0.45733 0.45832 0.46445 0.46897 0.46963 0.47642 0.50226 0.55494 0.73272 0.87800 RFO step: Lambda=-4.42027241D-07. 1 2 3 0.00181672 0.00000409 0.00000000 0.00000201 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.68444 2.80230 2.65460 2.80268 2.67968 2.79601 2.39890 2.67604 2.80220 2.88144 2.89373 2.08390 2.09077 2.68173 2.67962 2.85514 2.69637 2.69260 2.68974 2.66809 2.07142 2.69833 2.66505 2.65567 2.06829 2.66044 2.66835 2.06962 2.06856 2.67338 2.06873 2.06894 2.08083 2.09084 2.08770 2.08583 2.09049 2.07825 2.09279 2.08822 2.08040 2.08862 2.09062 2.07996 1.98427 2.03358 1.99868 1.99686 1.98789 1.88501 1.92499 1.92762 1.84211 1.89455 2.09765 2.11583 2.06908 2.07279 2.07661 2.13346 2.18815 2.02919 2.06561 2.08013 2.10178 2.10091 2.11255 2.07808 2.09247 2.09413 2.09756 2.09077 2.12004 2.06355 2.09850 2.12099 2.04407 2.11804 2.11554 2.06268 2.10434 2.09662 2.09505 2.09148 2.08726 2.06780 2.12812 2.09137 2.09838 2.09327 2.09124 2.06502 2.12687 1.84337 1.92322 1.93096 1.91777 1.92861 1.91876 1.93603 1.91847 1.81934 1.91756 1.94778 1.92271 1.92158 1.93488 1.84122 1.91839 1.91647 1.93007 1.93708 1.91985 1.83883 1.91672 1.93124 1.91892 -1.97784 1.19288 -3.12464 1.08821 -1.03733 2.07930 -1.10308 1.09003 -1.03418 -3.09453 1.14252 -2.04918 1.10102 -1.02556 -3.11544 -1.15710 2.02235 1.02569 -1.09908 3.11672 -2.46376 0.71605 -0.31572 2.86408 1.75211 -1.35128 -2.04042 1.07333 2.11814 -1.05130 0.07374 -3.09571 0.01885 3.13133 3.12324 -0.04746 3.11027 -0.01819 0.00628 -3.12219 -2.90846 0.20924 0.26104 -2.90444 -0.00972 -3.11069 -3.12697 0.05525 -3.12529 0.00226 -0.00583 3.12172 -0.02175 -3.11224 -3.13387 0.05882 0.02422 -3.12695 -3.13060 0.00142 0.01017 3.11301 3.11106 -0.06929 -3.11996 0.02572 -0.02784 3.11784 -0.03088 3.12980 3.12535 0.00284 3.13640 -0.01685 0.03241 -3.12084 -0.01330 3.12406 3.13785 -0.00798 0.01750 -3.11201 3.14007 0.01055 0.00007 0.00001 -0.00005 -0.00006 -0.00004 0.00003 0.00016 -0.00007 -0.00001 -0.00009 -0.00009 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00010 0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00011 0.00016 0.00002 -0.00011 0.00004 0.00002 0.00003 0.00005 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00008 -0.00008 0.00004 0.00000 -0.00004 -0.00010 0.00011 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00004 0.00019 -0.00015 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00004 0.00000 -0.00007 0.00001 0.00004 -0.00009 -0.00004 -0.00002 -0.00002 -0.00006 0.00000 0.00002 -0.00005 -0.00010 0.00005 0.00002 0.00002 0.00002 0.00001 -0.00009 0.00005 -0.00003 0.00003 0.00007 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00005 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00029 0.00016 -0.00014 -0.00005 0.00000 0.00019 -0.00007 0.00008 -0.00005 -0.00004 0.00008 0.00002 -0.00009 0.00006 0.00024 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-0.00011 0.00007 -0.00024 0.00004 -0.00035 -0.00007 0.00001 -0.00001 0.00021 0.00019 0.00033 0.00017 0.00016 0.00000 0.00004 -0.00024 0.00013 -0.00016 -0.00019 -0.00003 -0.00017 -0.00001 0.00008 0.00001 0.00003 -0.00010 -0.00015 0.00004 0.00007 -0.00014 -0.00002 -0.00008 -0.00016 0.00009 0.00000 0.00002 -0.00002 0.00012 -0.00005 0.00015 -0.00004 0.00001 -0.00001 0.00001 0.00009 -0.00001 -0.00003 0.00000 -0.00008 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00006 0.00005 -0.00004 0.00000 -0.00006 -0.00002 0.00001 0.00002 -0.00002 -0.00008 -0.00033 0.00058 0.00018 -0.00041 0.00017 0.00003 0.00005 0.00031 -0.00014 0.00004 -0.00011 0.00006 -0.00013 0.00037 -0.00022 -0.00009 0.00021 -0.00012 -0.00017 0.00016 0.00002 -0.00004 -0.00002 0.00007 -0.00003 -0.00009 0.00011 0.00060 -0.00047 -0.00014 0.00003 -0.00015 0.00013 0.00013 -0.00011 -0.00003 -0.00004 0.00008 -0.00004 0.00013 -0.00016 0.00003 0.00002 0.00002 -0.00005 -0.00001 -0.00013 0.00014 0.00003 0.00000 0.00010 0.00002 -0.00002 -0.00013 -0.00015 -0.00012 0.00028 -0.00006 0.00015 -0.00009 -0.00007 0.00017 -0.00011 -0.00015 0.00002 0.00014 0.00008 -0.00003 -0.00006 -0.00007 0.00006 0.00002 0.00031 -0.00011 0.00011 0.00007 0.00017 -0.00049 -0.00082 -0.00201 -0.00175 -0.00174 -0.00203 -0.00210 -0.00003 0.00009 -0.00011 0.00041 0.00084 -0.00045 -0.00040 -0.00037 0.00015 0.00034 0.00007 0.00025 0.00001 0.00020 -0.00067 -0.00018 -0.00064 -0.00015 -0.00067 -0.00018 -0.00044 -0.00001 -0.00062 -0.00019 -0.00012 -0.00021 0.00007 -0.00002 0.00090 0.00123 0.00042 0.00075 0.00010 0.00043 -0.00023 0.00010 -0.00023 -0.00015 0.00007 0.00015 0.00053 0.00061 0.00010 0.00019 0.00006 -0.00008 0.00015 0.00001 0.00066 0.00022 0.00033 -0.00011 -0.00001 0.00002 -0.00006 -0.00003 -0.00022 0.00010 -0.00031 0.00001 -0.00047 -0.00008 -0.00005 0.00034 -0.00006 -0.00009 0.00007 0.00005 0.00021 -0.00019 -0.00011 -0.00051 0.00014 -0.00001 0.00006 -0.00010 -0.00021 0.00005 0.00010 -0.00023 -0.00006 -0.00010 -0.00019 0.00004 0.00000 0.00004 -0.00008 0.00002 0.00000 0.00017 -0.00002 0.00003 0.00000 -0.00008 0.00014 -0.00003 0.00000 0.00007 -0.00013 0.00000 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00011 0.00001 -0.00007 0.00001 -0.00007 -0.00004 0.00000 0.00003 -0.00004 -0.00013 -0.00032 0.00087 0.00033 -0.00055 0.00012 0.00003 0.00024 0.00024 -0.00007 -0.00001 -0.00015 0.00014 -0.00011 0.00028 -0.00016 0.00015 0.00002 -0.00018 -0.00031 0.00034 -0.00001 -0.00010 -0.00002 0.00012 0.00003 -0.00017 0.00014 0.00099 -0.00078 -0.00021 0.00009 -0.00030 0.00021 0.00030 -0.00026 -0.00005 -0.00005 0.00009 -0.00004 0.00020 -0.00026 0.00006 -0.00002 0.00004 -0.00002 0.00002 -0.00019 0.00018 0.00004 -0.00003 0.00016 0.00004 -0.00003 -0.00017 -0.00004 -0.00015 0.00016 -0.00006 0.00003 0.00006 -0.00013 0.00028 -0.00021 -0.00025 0.00002 0.00029 0.00013 -0.00005 -0.00010 -0.00014 0.00015 0.00002 0.00001 -0.00052 0.00027 0.00021 0.00034 -0.00069 -0.00078 -0.00196 -0.00176 -0.00184 -0.00385 -0.00404 0.00012 0.00033 -0.00004 0.00115 0.00141 -0.00051 -0.00038 -0.00032 -0.00008 0.00022 -0.00005 0.00025 -0.00004 0.00026 0.00015 0.00028 0.00020 0.00033 0.00002 0.00015 -0.00058 -0.00006 -0.00089 -0.00036 -0.00037 -0.00028 -0.00007 0.00002 0.00060 0.00048 0.00048 0.00036 -0.00036 -0.00027 -0.00024 -0.00015 0.00039 0.00029 0.00028 0.00018 0.00090 0.00112 0.00038 0.00059 0.00026 0.00003 0.00016 -0.00006 0.00031 0.00005 0.00022 -0.00004 -0.00025 0.00005 -0.00040 -0.00010 -0.00022 0.00009 -0.00011 0.00020 -0.00014 0.00009 0.00011 0.00034 -0.00002 -0.00033 0.00020 -0.00011 0.00002 -0.00022 -0.00028 -0.00052 2.68457 2.80229 2.65466 2.80257 2.67947 2.79606 2.39900 2.67581 2.80215 2.88134 2.89354 2.08394 2.09077 2.68177 2.67954 2.85516 2.69636 2.69276 2.68972 2.66811 2.07142 2.69824 2.66519 2.65564 2.06830 2.66051 2.66821 2.06961 2.06855 2.67332 2.06871 2.06895 2.08081 2.09081 2.08775 2.08594 2.09049 2.07818 2.09280 2.08815 2.08036 2.08862 2.09066 2.07992 1.98414 2.03326 1.99954 1.99719 1.98734 1.88513 1.92501 1.92786 1.84235 1.89449 2.09765 2.11569 2.06922 2.07268 2.07689 2.13329 2.18830 2.02922 2.06543 2.07982 2.10212 2.10089 2.11245 2.07806 2.09259 2.09416 2.09739 2.09092 2.12103 2.06276 2.09829 2.12108 2.04377 2.11825 2.11584 2.06242 2.10429 2.09657 2.09514 2.09144 2.08746 2.06754 2.12818 2.09135 2.09842 2.09326 2.09126 2.06483 2.12704 1.84342 1.92319 1.93112 1.91782 1.92857 1.91858 1.93599 1.91833 1.81951 1.91751 1.94781 1.92276 1.92145 1.93516 1.84101 1.91814 1.91649 1.93036 1.93721 1.91980 1.83872 1.91658 1.93139 1.91894 -1.97783 1.19236 -3.12437 1.08842 -1.03699 2.07861 -1.10386 1.08808 -1.03594 -3.09637 1.13868 -2.05322 1.10113 -1.02523 -3.11549 -1.15595 2.02376 1.02519 -1.09946 3.11640 -2.46384 0.71627 -0.31577 2.86433 1.75206 -1.35102 -2.04027 1.07360 2.11834 -1.05097 0.07376 -3.09556 0.01826 3.13127 3.12236 -0.04782 3.10990 -0.01847 0.00621 -3.12216 -2.90786 0.20972 0.26152 -2.90408 -0.01009 -3.11095 -3.12722 0.05510 -3.12490 0.00254 -0.00555 3.12190 -0.02085 -3.11113 -3.13349 0.05942 0.02448 -3.12691 -3.13044 0.00135 0.01049 3.11306 3.11128 -0.06934 -3.12021 0.02577 -0.02824 3.11774 -0.03110 3.12988 3.12524 0.00304 3.13625 -0.01676 0.03251 -3.12050 -0.01332 3.12373 3.13805 -0.00808 0.01752 -3.11223 3.13978 0.01003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000036 0.007202 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.344593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 9 9 10 11 11 12 13 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 10 20 12 21 13 22 8 15 23 7 8 24 25 10 11 9 12 14 13 16 26 15 17 18 27 19 17 28 29 19 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4205 1.4829 1.4048 1.4831 1.418 1.4796 1.2694 1.4161 1.4829 1.5248 1.5313 1.1028 1.1064 1.4191 1.418 1.5109 1.4269 1.4249 1.4234 1.4119 1.0962 1.4279 1.4103 1.4053 1.0945 1.4078 1.412 1.0952 1.0946 1.4147 1.0947 1.0948 1.1011 1.1064 1.1048 1.1038 1.1062 1.0998 1.1075 1.105 1.1009 1.1052 1.1063 1.1007 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 12 13 15 7 7 7 8 8 24 6 6 10 4 4 6 8 8 12 1 1 7 7 7 16 2 2 9 3 3 10 9 9 18 5 5 12 11 11 17 13 13 16 14 14 19 15 15 18 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 5 5 5 41 41 42 1 2 3 5 6 6 6 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 22 23 8 24 25 24 25 25 10 11 11 6 9 9 12 14 14 7 13 13 16 26 26 9 15 15 10 17 17 18 27 27 12 19 19 17 28 28 16 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 113.6902 116.5153 114.5158 114.4114 113.8978 108.0031 110.2935 110.4444 105.5451 108.5499 120.1867 121.2284 118.5498 118.7622 118.9809 122.2381 125.3716 116.264 118.3507 119.1828 120.423 120.373 121.0405 119.0654 119.8899 119.985 120.1815 119.7924 121.4696 118.2325 120.2354 121.5238 117.1165 121.3546 121.2113 118.1831 120.5697 120.1272 120.0375 119.833 119.5913 118.4761 121.9322 119.8267 120.2285 119.9357 119.8191 118.317 121.8604 105.6176 110.1926 110.6359 109.8804 110.501 109.9366 110.9264 109.9205 104.2407 109.8684 111.5998 110.1631 110.0984 110.8603 105.4942 109.9157 109.8056 110.5851 110.9866 109.9994 105.3569 109.8201 110.6516 109.9461 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 20 20 10 10 10 21 21 12 12 12 22 22 13 13 13 23 23 15 15 15 8 8 24 24 25 25 7 7 24 24 25 25 6 6 11 11 6 6 10 10 4 4 6 6 8 8 14 14 8 8 12 12 1 1 7 7 7 7 26 26 2 2 9 9 3 3 10 10 9 9 27 27 5 5 12 12 11 11 28 28 14 14 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 10 10 20 20 20 12 12 21 21 21 13 13 22 22 22 15 15 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 7 13 32 33 34 9 15 35 36 37 10 17 38 39 40 12 19 41 42 43 10 11 10 11 10 11 4 9 4 9 4 9 1 13 1 13 16 26 16 26 12 14 12 14 2 15 2 15 18 27 18 27 3 17 3 17 17 28 17 28 5 19 5 19 16 29 16 29 19 30 19 30 18 31 18 31 13 29 13 29 15 31 15 -113.3219 68.3468 -179.0287 62.3496 -59.4346 119.1351 -63.2018 62.4543 -59.254 -177.3032 65.4618 -117.4094 63.0838 -58.7603 -178.5018 -66.2969 115.8723 58.768 -62.9727 178.575 -141.1629 41.0264 -18.0894 164.0999 100.3883 -77.4224 -116.9072 61.497 121.3607 -60.2351 4.2248 -177.371 1.0799 179.412 178.9487 -2.7191 178.2056 -1.0425 0.3599 -178.8882 -166.6427 11.9885 14.9565 -166.4123 -0.5571 -178.2293 -179.1623 3.1654 -179.0659 0.1293 -0.3341 178.8611 -1.2462 -178.3183 -179.5576 3.3704 1.3879 -179.1608 -179.3702 0.0811 0.5828 178.3622 178.2504 -3.9702 -178.7607 1.4735 -1.5951 178.6391 -1.7694 179.3241 179.0694 0.1629 179.7022 -0.9654 1.8569 -178.8108 -0.7619 178.9955 179.7856 -0.457 1.0027 -178.3052 179.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 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5.023750 4.127844 4.028038 4.820066 2.848015 4.195317 5.017637 2.723762 5.002118 4.707166 4.968496 3.966277 5.619836 2.976764 3.805024 1.105248 4.634142 5.980105 5.448699 6.020192 5.732518 5.253670 5.952670 4.390504 5.949117 6.353761 5.833783 2.704598 3.993027 3.277417 3.178150 3.469199 4.708774 0.000000 5.892277 3.762551 5.889188 6.876410 2.131887 6.034044 5.450436 5.791471 4.611158 5.411779 5.520401 3.515968 5.397771 5.026258 2.740535 5.556567 5.489743 4.558260 3.435922 7.291952 4.437902 5.222152 1.106310 5.992293 7.119928 5.936650 6.034481 5.996901 5.877347 5.329509 3.501699 7.707800 7.947554 7.454433 3.967397 5.299457 4.965846 4.355790 5.120376 6.075848 1.809609 0.000000 5.869372 3.882568 6.046076 7.724224 2.067567 6.584305 6.145941 6.544967 5.424759 5.806751 6.575447 4.065481 5.880956 6.050429 3.330691 6.685375 6.347463 5.603840 4.307272 7.180241 3.937666 5.002464 1.100668 6.236183 7.682620 7.131133 7.124765 7.310415 6.736689 6.441781 4.289074 7.354637 8.001162 7.352528 3.160526 4.864203 4.318525 4.242196 4.705115 5.675249 1.814149 1.807258 0.000000 0.3674709 0.2038807 0.1726698 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= 263 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14301 LenP2D= 45175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.30D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.22940194687 -1072.26518038850 -0.035778441629 -1072.46840659363 -0.203226205132 -1072.51899545353 -0.050588859900 -1072.56475586312 -0.045760409590 -1072.56872531661 -0.003969453486 -1072.56894069245 -0.000215375841 -1072.56898958875 -0.000048896297 -1072.56896182091 0.000027767837 -1072.56896157074 0.000000250163 -1072.56896264952 -0.000001078772 -1072.56896276243 -0.000000112909 -1072.56896283826 -0.000000075831 -1072.56896284045 -0.000000002192 -1072.56896284081 -0.000000000360 -1072.56896284089 -0.000000000080 -1072.56896284092 -0.000000000028 -1072.56896284 17 1.068741489870e+03 -6.474037566288e+03 2.348615696276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24016684e-01 1.03393937e+00 -8.49553554e-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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 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 1 1 1 1 -0.005863686 0.005514700 -0.000336788 0.003040837 -0.004291379 0.010773389 0.008421960 0.001323383 -0.006390977 0.009410200 -0.055202695 0.051611818 -0.000745638 0.007159448 -0.006514210 -0.000834333 0.007050183 -0.020118083 0.004199293 0.001152049 0.001977365 -0.012652795 0.045795001 -0.046588456 -0.004477751 -0.003640477 0.001870247 -0.002881306 -0.005656629 0.010327523 -0.002697993 -0.013062281 0.005210693 -0.007966332 -0.007274463 -0.002573784 0.006704119 -0.007079262 0.005075959 0.003444741 -0.010638034 -0.001024729 0.000513769 -0.003106000 -0.008454167 0.004121270 -0.005204953 0.009864561 0.002205061 -0.000884721 0.001312204 -0.009457222 -0.006070638 -0.005765502 -0.003023730 -0.002043484 -0.003521763 -0.005308389 0.007386999 -0.005089076 0.008591990 0.005847628 0.003324172 0.007282061 0.007504488 -0.005304545 -0.000675207 0.011088477 -0.000931645 0.001826279 -0.006319220 0.006726766 -0.002316365 -0.001188617 0.003275405 0.000949924 0.001114845 -0.001160253 0.001187556 -0.003070743 -0.000784092 0.001149163 -0.001778134 0.002842766 0.003117101 0.002819140 0.000442629 -0.002298116 -0.002677144 -0.001777341 -0.002076536 0.002551098 -0.000172639 0.003444435 0.001692917 -0.009165705 0.003207669 -0.006263106 -0.005843687 0.005548331 0.001757730 -0.002100659 -0.003240052 0.005037308 -0.002020024 0.001675357 0.004279125 -0.002347809 0.004053461 0.008501015 -0.001979319 -0.004396672 0.005029334 0.006442801 -0.005311176 0.002700305 -0.001748924 -0.003752336 0.008825386 -0.000264051 0.002800181 0.000021865 0.005630656 -0.005310274 -0.002704568 0.006589600 -0.001608850 0.004004125 0.008679672 0.055202695 0.010332591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.59312329598 -1072.59316624563 -0.000042949654 -1072.59316468153 0.000001564103 -1072.59319076382 -0.000026082287 -1072.59319041733 0.000000346485 -1072.59319126960 -0.000000852269 -1072.59319147775 -0.000000208148 -1072.59319151592 -0.000000038176 -1072.59319151856 -0.000000002636 -1072.59319151860 -0.000000000044 -1072.59319151855 0.000000000049 -1072.59319152 11 1.067423296080e+03 -6.514449309368e+03 2.369806496370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.789317 -18.787284 -18.783180 -18.780652 -18.748786 -9.988131 -9.975219 -9.967796 -9.958398 -9.957467 -9.945943 -9.944367 -9.942453 -9.942001 -9.924724 -9.919732 -9.918437 -9.914168 -9.910881 -9.905645 -9.904793 -9.902055 -9.899337 -0.973868 -0.963756 -0.951409 -0.944070 -0.943009 -0.784178 -0.777005 -0.714782 -0.696719 -0.688166 -0.679148 -0.651601 -0.640512 -0.625169 -0.619246 -0.613109 -0.578137 -0.542986 -0.534256 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5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13232 0.85940 0.93636 0.93415 1.07973 1.24449 1.10102 0.32340 0.40804 0.30177 1.13231 0.85940 0.93590 0.93399 1.15666 1.10597 1.17010 0.38517 0.26845 0.36396 1.13234 0.85941 0.94056 0.91694 1.11945 0.94497 1.36018 0.38262 0.16173 0.48676 1.13254 0.85914 0.97584 0.86746 1.30559 1.05221 1.00631 0.43624 0.22758 0.36169 1.13234 0.85941 0.94042 0.91831 1.19946 1.01541 1.20929 0.39532 0.24283 0.39456 1.17420 0.81405 0.72067 0.72189 0.86723 0.94769 0.89290 0.13724 0.17133 0.15479 1.17440 0.81386 0.75376 0.43223 0.80125 0.88641 0.89289 0.15933 -0.17648 -0.12699 1.17467 0.81371 0.79115 0.39408 0.88952 0.84534 0.70891 0.06684 0.06353 0.15505 1.17435 0.81381 0.74924 0.48610 0.88424 0.90360 0.82059 0.00591 -0.23551 0.15048 1.17440 0.81381 0.76097 0.38080 0.87473 0.86424 0.80212 0.16320 0.04978 0.05550 1.17436 0.81400 0.74791 0.58235 0.81165 0.91647 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0.50128 0.23927 0.50643 0.24818 0.51501 0.23513 0.50920 0.20640 0.51564 0.25661 0.51153 0.23812 0.51506 0.25040 0.51092 0.23439 0.51456 0.26089 0.51277 0.26356 0.50925 0.23417 0.50967 0.23394 0.51275 0.26479 0.51196 0.23926 0.51288 0.27176 0.50946 0.24241 0.51410 0.25713 0.50963 0.23563 0.51259 0.26167 0.51400 0.25616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H H H H -0.320687 -0.311902 -0.304963 -0.224598 -0.307350 -0.601982 0.389356 0.097211 0.247198 0.060448 -0.401830 0.078869 0.213520 -0.379874 0.222168 -0.223810 -0.373233 -0.218945 -0.356799 -0.531182 -0.535409 -0.524824 -0.532825 0.259450 0.245389 0.249860 0.284400 0.227752 0.250354 0.234540 0.254688 0.224549 0.223675 0.256575 0.256388 0.222459 0.248782 0.215358 0.248128 0.228771 0.254744 0.225737 0.229845 0.00000 -1.28082059e-01 1.58372588e+00 3.56117818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3256 4.0254 0.9052 4.1388 -134.8235 -134.7300 -126.6105 2.7108 -8.1195 -9.6370 -2.7688 -2.6753 5.4441 2.7108 -8.1195 -9.6370 -5.7530 127.7549 36.0102 6.9975 -13.4754 6.5848 21.8526 41.0317 50.5661 -3.9233 -5006.2394 -2818.1970 -1379.6971 -358.4065 -218.1032 -420.5261 -259.5481 -13.3643 -186.4051 -1232.9371 -981.0200 -732.2485 -112.0349 -49.1470 -197.7084 0 -1072.5931915 9.669E-9 4.805E-5 -2.0585584,-1.9890102,4.0475686,2.0154427,-6.0366221,-7.1648942 C01 [X(C18H20O5)] -0.1280821 1.5837259 0.3561178 @ -0.000025521 -0.000011551 -0.000079145 -0.000014172 0.000001735 -0.000004247 -0.000063084 -0.000074558 0.000133087 0.000025715 -0.000143263 -0.000065178 0.000000045 -0.000074167 0.000002128 -0.000041965 -0.000035534 0.000085001 -0.000057501 -0.000005473 -0.000049351 0.000011482 0.000142117 0.000097180 0.000159216 0.000123493 -0.000085110 -0.000007396 -0.000051916 0.000104420 -0.000016495 -0.000004219 0.000015347 -0.000059200 -0.000016907 -0.000000465 0.000042502 0.000076837 -0.000130775 -0.000141336 -0.000038376 0.000084467 0.000054696 0.000114926 -0.000012127 0.000013852 0.000010579 -0.000006290 0.000023359 -0.000053201 0.000011504 0.000006960 -0.000008875 -0.000041385 -0.000007986 -0.000047954 0.000023321 -0.000005371 -0.000005089 -0.000027534 0.000102539 0.000014526 0.000052388 0.000026740 0.000074209 -0.000052931 -0.000002876 0.000036182 -0.000025508 0.000005177 0.000011541 -0.000031266 0.000021586 0.000014861 -0.000031295 -0.000006442 -0.000004808 -0.000028933 0.000038497 0.000007215 -0.000021522 0.000000090 0.000008823 0.000005742 0.000002383 0.000011033 -0.000003223 0.000004675 0.000007317 0.000012056 -0.000003511 0.000031938 -0.000009648 -0.000004115 0.000000483 0.000001348 0.000000064 0.000004502 0.000010663 0.000017033 -0.000004133 0.000002470 -0.000059444 -0.000005507 0.000020375 -0.000016066 -0.000016139 -0.000015909 -0.000024666 -0.000024178 -0.000006486 -0.000010038 -0.000008663 -0.000000335 -0.000014439 -0.000000032 0.000030513 0.000015439 -0.000020584 0.000016660 0.000014491 -0.000010999 0.000011112 0.000003167 -0.000012900 0.000014556 -0.000008082 -0.000013288 -0.000005677 296.1895999999998 AuxInfo=1/0/N:22,23,20,21,16,18,11,14,17,19,6,7,9,8,13,15,10,12,4,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s8;s1s7;s7;s2s9;s3s10;s9;s5s12;s11;s13s16;s14;s15s18;s1;s2;s3;s5;s6;s6;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000231100 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,18,11,14,17,19,6,7,9,8,13,15,10,12,4,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s8;s1s7;s7;s2s9;s3s10;s9;s5s12;s11;s13s16;s14;s15s18;s1;s2;s3;s5;s6;s6;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11936.inp" -scrdir="/scratch/" chk=000231100-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 000231100 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000065 0.075278 0.021958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.6263513809 270 632 270 84 84 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:22,23,20,21,16,18,11,14,17,19,6,7,9,8,13,15,10,12,4,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s8;s1s7;s7;s2s9;s3s10;s9;s5s12;s11;s13s16;s14;s15s18;s1;s2;s3;s5;s6;s6;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042244 0.000000 2.883124 4.833039 0.000000 5.279115 4.250453 7.247413 0.000000 5.662392 2.867966 6.623610 6.152288 0.000000 2.879607 2.848181 5.031018 2.413929 5.502967 0.000000 2.449023 2.980784 3.771526 3.493214 5.462749 1.524791 0.000000 4.220951 3.003587 6.196940 1.269441 5.086259 1.531297 2.561568 0.000000 4.701276 2.452084 6.431017 2.398500 3.773442 2.663819 3.256998 1.510874 0.000000 1.420543 3.098411 2.478724 4.813257 5.565749 2.552431 1.419109 3.783152 4.263953 0.000000 3.736272 3.916919 4.234788 3.690345 5.915835 2.564688 1.417994 3.027381 3.585994 2.438854 0.000000 4.271850 1.404752 5.869570 3.716828 2.477872 3.172584 3.457675 2.610468 1.426856 4.022193 4.007347 0.000000 2.468118 4.060200 1.418027 5.947066 6.054947 3.863145 2.466257 4.947232 5.258269 1.423352 2.817150 4.909404 0.000000 6.110272 3.738317 7.665056 2.772711 4.229507 3.908815 4.465500 2.493635 1.424860 5.570158 4.457351 2.448881 6.446935 0.000000 5.435896 2.455411 6.676405 4.862007 1.416102 4.589498 4.725500 3.894978 2.469694 5.172563 5.076860 1.427893 5.836470 2.813817 0.000000 4.244957 4.737992 3.722232 5.077175 6.418435 3.865211 2.463499 4.399668 4.744714 2.824500 1.411890 4.925294 2.439146 5.536053 5.788346 0.000000 3.756001 4.797153 2.427290 6.058465 6.478714 4.376599 2.851957 5.200734 5.469634 2.456915 2.447152 5.316908 1.410284 6.442120 6.133133 1.412028 0.000000 6.969465 4.242474 8.314865 4.173394 3.722586 5.118429 5.514325 3.809891 2.469628 6.457492 5.461998 2.837802 7.195823 1.405322 2.442156 6.348314 7.159369 0.000000 6.682417 3.742977 7.870746 5.044412 2.422917 5.395241 5.619761 4.361321 2.854228 6.286663 5.722735 2.462858 6.924792 2.440071 1.407843 6.454217 7.015731 1.414690 0.000000 1.482911 4.491865 3.117304 6.220775 7.106380 3.842369 3.470771 5.327500 6.033928 2.430997 4.650157 5.718653 3.100373 7.435601 6.909593 5.018906 4.384330 8.378652 8.149071 0.000000 3.472798 1.483112 5.505964 5.220626 3.056791 3.833535 4.202035 4.066373 3.551612 4.052830 5.305370 2.456250 5.032885 4.729402 3.092319 6.107367 5.989916 5.071362 4.394677 4.733766 0.000000 3.083846 4.487126 1.479586 7.695318 5.877802 5.479764 4.411243 6.521292 6.481271 3.103124 5.049623 5.622299 2.437450 7.723889 6.221069 4.688572 3.490168 8.183508 7.509084 3.565019 4.871994 0.000000 5.301416 3.089858 5.636139 6.707363 1.482862 5.672448 5.236850 5.546798 4.409860 5.074439 5.590736 3.107339 5.235980 5.034597 2.437197 5.782566 5.608461 4.676102 3.475983 6.698139 3.493028 4.812145 0.000000 2.375458 2.401758 4.963787 3.144869 5.213732 1.102753 2.140194 2.177295 2.966726 2.609779 3.432231 3.083373 4.021520 4.327109 4.487252 4.595384 4.832204 5.401862 5.468848 3.380236 3.023973 5.179130 5.440382 0.000000 3.412176 3.922980 5.556090 2.440400 6.591984 1.106390 2.172395 2.115905 3.525278 3.148953 2.998022 4.222536 4.409611 4.602945 5.636038 4.284712 4.863016 5.915100 6.349238 3.998079 4.778113 6.185589 6.776566 1.793446 0.000000 4.617801 4.379619 5.330886 3.075264 6.213479 2.762836 2.173123 2.739319 3.374523 3.430788 1.096150 4.148031 3.913293 3.962637 5.178155 2.176573 3.439188 5.055480 5.576029 5.532816 5.790478 6.114842 6.083236 3.791585 3.038427 0.000000 6.656274 4.603815 8.255556 2.371528 5.323841 4.131539 4.798169 2.620114 2.156337 6.053925 4.647598 3.426185 6.958056 1.094494 3.907998 5.791091 6.853127 2.184837 3.442073 7.878838 5.610704 8.469843 6.092607 4.712754 4.590684 3.930326 0.000000 5.339967 5.638486 4.600300 5.571951 7.043967 4.740547 3.452761 5.059525 5.341295 3.919592 2.177368 5.636098 3.431696 5.903574 6.367433 1.095194 2.175294 6.645119 6.849747 6.076074 7.054778 5.579741 6.393908 5.562632 5.085262 2.506360 6.054126 0.000000 4.624061 5.713752 2.618935 7.109537 7.129634 5.470810 3.946244 6.267636 6.456436 3.438125 3.451222 6.229924 2.158521 7.362187 6.910693 2.197063 1.094633 7.979810 7.767505 5.109206 6.855742 3.672285 6.098216 5.899336 5.937572 4.360147 7.787074 2.535925 0.000000 8.036827 5.337083 9.322788 4.804845 4.599352 6.059745 6.470392 4.666621 3.459080 7.476179 6.286278 3.932459 8.175838 2.173109 3.433746 7.134286 8.033754 1.094723 2.178405 9.433079 6.130829 9.219345 5.561550 6.407053 6.774736 5.757009 2.525988 7.305423 8.815663 0.000000 7.572258 4.608021 8.586824 6.116336 2.611584 6.464546 6.617180 5.456088 3.948625 7.195011 6.675692 3.442426 7.728387 3.444125 2.154754 7.287912 7.787087 2.198894 1.094834 9.049766 5.100343 8.109034 3.650773 6.496806 7.434747 6.550817 4.367368 7.622800 8.452414 2.538986 0.000000 2.071398 4.759716 3.902488 6.740607 7.296912 4.421219 4.316566 5.842174 6.484167 3.331427 5.595489 6.063854 4.058487 7.904289 7.207735 6.045332 5.400498 8.798479 8.493562 1.101125 4.654975 4.015792 6.985265 3.724987 4.582343 6.434393 8.391584 7.118335 6.105287 9.868313 9.362245 0.000000 2.134452 4.960809 3.798043 5.854894 7.723594 3.618957 3.409828 5.147739 6.100518 2.729250 4.513159 6.042005 3.513245 7.452749 7.341528 5.003037 4.590775 8.531064 8.482481 1.106426 5.330748 4.505525 7.416423 3.340452 3.469078 5.273798 7.747039 6.005504 5.373565 9.543626 9.450375 1.806999 0.000000 2.138756 5.127560 2.446551 7.032470 7.550489 4.645408 3.953612 6.114539 6.745661 2.713231 4.924129 6.358494 2.837312 8.126139 7.460097 4.980447 4.091302 9.012741 8.717293 1.104765 5.440877 3.062184 6.935496 4.310390 4.830445 5.904303 8.595795 5.985546 4.612889 10.065301 9.570891 1.812475 1.810599 0.000000 4.363622 2.141803 6.017164 6.022858 2.387200 4.815723 5.057004 4.876429 4.073610 4.860593 6.026870 2.777899 5.653379 5.054186 2.870959 6.709614 6.542620 5.091912 4.154552 5.631138 1.103775 5.173939 2.926771 4.087653 5.807557 6.503713 6.037601 7.597946 7.315944 6.101724 4.650625 5.523035 6.318612 6.229311 0.000000 3.999800 2.131054 6.365186 4.910035 3.666658 3.843835 4.587895 3.914758 3.523473 4.652720 5.730835 2.740617 5.800853 4.615036 3.453813 6.711912 6.741908 5.041814 4.556433 5.137613 1.106237 5.846590 4.397512 2.970725 4.655645 6.068032 5.393574 7.647432 7.678328 6.047674 5.306068 4.963710 5.575321 5.990405 1.808879 0.000000 2.815564 2.052212 4.886149 5.742943 3.899395 3.965019 4.178228 4.574399 4.334074 3.696453 5.409581 3.325854 4.629592 5.622696 4.062275 6.101335 5.770903 6.071011 5.412066 3.913656 1.099763 4.200870 4.001927 3.038804 4.815711 6.049990 6.446867 7.122111 6.593218 7.147478 6.114560 3.712103 4.635122 4.584752 1.822503 1.808853 0.000000 3.749827 4.415712 2.131143 7.776592 5.311838 5.749475 4.618144 6.578259 6.315328 3.509299 5.054193 5.371162 2.743492 7.439046 5.753308 4.585571 3.461186 7.740059 6.976317 4.497303 4.916023 1.107455 4.080636 5.535725 6.570439 6.068620 8.244471 5.366324 3.537520 8.734495 7.476875 4.981160 5.387267 4.085482 5.036966 5.968417 4.446570 0.000000 2.401849 3.766231 2.138855 7.190045 5.366609 4.936983 4.128379 5.988797 5.950975 2.842451 5.029961 5.034287 2.721742 7.260175 5.705247 4.979012 3.978339 7.746203 7.060021 3.036208 3.934284 1.105040 4.509354 4.451752 5.674756 6.045642 8.031241 5.968862 4.408868 8.816417 7.698955 3.293167 4.061977 2.838761 4.300245 4.871535 3.162882 1.811436 0.000000 3.882510 5.489980 2.066745 8.738254 6.760608 6.469333 5.425588 7.573614 7.559864 4.064761 6.063432 6.667442 3.332578 8.812651 7.218944 5.614045 4.319763 9.249234 8.523637 4.032407 5.706903 1.100901 5.649524 6.112308 7.110646 7.143736 9.564675 6.457287 4.308965 10.285693 9.076043 4.335097 5.008336 3.335796 5.948796 6.669415 4.931986 1.806832 1.813439 0.000000 4.240841 2.421645 4.583927 6.249050 2.143460 4.894006 4.343218 5.023751 4.127845 4.028038 4.820066 2.848015 4.195317 5.017636 2.723762 5.002117 4.707166 4.968496 3.966277 5.619836 2.976765 3.805024 1.105249 4.634142 5.980105 5.448699 6.020193 5.732518 5.253670 5.952670 4.390505 5.949117 6.353761 5.833783 2.704598 3.993027 3.277417 3.178150 3.469198 4.708774 0.000000 5.892278 3.762551 5.889189 6.876409 2.131886 6.034043 5.450435 5.791471 4.611158 5.411779 5.520401 3.515968 5.397771 5.026258 2.740535 5.556567 5.489743 4.558259 3.435921 7.291952 4.437902 5.222152 1.106310 5.992292 7.119928 5.936649 6.034481 5.996901 5.877347 5.329508 3.501698 7.707800 7.947553 7.454433 3.967397 5.299457 4.965846 4.355790 5.120376 6.075849 1.809609 0.000000 5.869371 3.882568 6.046076 7.724224 2.067567 6.584304 6.145940 6.544967 5.424760 5.806751 6.575447 4.065481 5.880956 6.050429 3.330692 6.685375 6.347462 5.603840 4.307273 7.180240 3.937666 5.002463 1.100668 6.236182 7.682620 7.131132 7.124765 7.310414 6.736689 6.441781 4.289074 7.354636 8.001161 7.352528 3.160526 4.864203 4.318525 4.242195 4.705114 5.675249 1.814148 1.807258 0.000000 C18H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:22,23,20,21,16,18,11,14,17,19,6,7,9,8,13,15,10,12,4,3,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s8;s1s7;s7;s2s9;s3s10;s9;s5s12;s11;s13s16;s14;s15s18;s1;s2;s3;s5;s6;s6;s11;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674709 0.2038807 0.1726698 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= 15931 NPrTT= 81546 LenC2= 14301 LenP2D= 45175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.30D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 263 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.26636320791 -1072.25896566754 0.007397540374 -1072.46412634063 -0.205160673090 -1072.54140858399 -0.077282243369 -1072.58756889217 -0.046160308178 -1072.59254005156 -0.004971159390 -1072.59285017194 -0.000310120377 -1072.59294905133 -0.000098879390 -1072.59295910508 -0.000010053755 -1072.59323904572 -0.000279940632 -1072.59323946124 -0.000000415527 -1072.59323967284 -0.000000211600 -1072.59324006474 -0.000000391901 -1072.59324014216 -0.000000077412 -1072.59324014515 -0.000000002999 -1072.59324014536 -0.000000000206 -1072.59324014541 -0.000000000054 -1072.59324014536 0.000000000050 -1072.59324015 18 1.067423053726e+03 -6.514448550233e+03 2.369805904981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213195. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.58D+02 9.03D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.76D+02 1.91D+00. 129 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.24D-01 5.13D-02. 129 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.07D-04 1.00D-03. 91 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.33D-08 1.17D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.01D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.26D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.230 27.016 219.335 -18.403 -1.934 179.738 393.420 73.861 450.620 -44.383 -7.344 335.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5348.500S Wed Jan 3 20:33:21 2018 -18.78932 -18.78730 -18.78318 -18.78065 -18.74880 -9.98813 -9.97524 -9.96782 -9.95839 -9.95746 -9.94595 -9.94437 -9.94246 -9.94200 -9.92474 -9.91972 -9.91845 -9.91418 -9.91090 -9.90565 -9.90479 -9.90206 -9.89934 -0.97388 -0.96376 -0.95142 -0.94408 -0.94301 -0.78419 -0.77701 -0.71478 -0.69672 -0.68817 -0.67915 -0.65160 -0.64052 -0.62517 -0.61925 -0.61311 -0.57815 -0.54299 -0.53426 -0.53349 -0.49783 -0.47241 -0.46722 -0.45284 -0.45049 -0.44041 -0.43576 -0.41977 -0.41766 -0.41124 -0.41021 -0.40574 -0.40418 -0.39627 -0.38761 -0.38475 -0.38303 -0.38096 -0.37307 -0.36942 -0.35241 -0.34736 -0.34191 -0.33429 -0.32962 -0.32391 -0.31555 -0.31123 -0.30325 -0.29597 -0.28934 -0.28514 -0.25698 -0.24925 -0.23712 -0.22445 -0.21766 -0.20906 -0.20869 -0.20098 -0.19714 -0.09266 -0.04430 -0.03469 -0.03343 -0.00962 0.02397 0.03070 0.04470 0.05504 0.07797 0.08782 0.10189 0.10330 0.10643 0.10976 0.11269 0.12437 0.13165 0.13639 0.13828 0.14311 0.14838 0.14985 0.15506 0.15774 0.15818 0.16178 0.16437 0.17038 0.17452 0.17608 0.17880 0.18353 0.18672 0.19572 0.20115 0.20284 0.20810 0.21423 0.22227 0.23015 0.23848 0.24321 0.24674 0.24973 0.25624 0.26469 0.27445 0.27743 0.28301 0.28679 0.29250 0.29821 0.30332 0.30486 0.31225 0.31737 0.32508 0.32874 0.33058 0.34027 0.34397 0.34817 0.35249 0.36935 0.36967 0.37460 0.38061 0.38290 0.39504 0.39718 0.40541 0.40671 0.40878 0.41577 0.41985 0.43282 0.43427 0.43938 0.44766 0.45380 0.46359 0.47785 0.48565 0.48908 0.51053 0.51945 0.52750 0.52949 0.55194 0.55574 0.56740 0.57749 0.59633 0.60126 0.60658 0.62371 0.63126 0.63465 0.64377 0.66016 0.69186 0.70127 0.70604 0.72642 0.76099 0.76646 0.79062 0.80411 0.80952 0.82862 0.83056 0.83277 0.85439 0.86329 0.86701 0.88247 0.89252 0.90298 0.92024 0.92188 0.93634 0.94555 0.95500 0.96556 0.96913 0.97758 0.99103 1.00530 1.02182 1.03275 1.03795 1.06059 1.07420 1.08393 1.09885 1.10196 1.10806 1.13011 1.13963 1.14297 1.14629 1.15334 1.16065 1.17499 1.18286 1.19729 1.20500 1.20846 1.21661 1.23296 1.25947 1.26145 1.27738 1.28183 1.40583 1.45225 1.46915 1.71711 1.73320 1.74223 1.81722 1.82495 22.27218 22.36445 22.50937 22.51606 22.52731 22.53271 22.53807 22.55931 22.57125 22.60531 22.60924 22.65910 22.67161 22.68315 22.69541 22.71092 22.77711 22.79202 41.55020 41.55838 41.55898 41.58508 41.58872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H H H H -0.320684 -0.311898 -0.304987 -0.224574 -0.307257 -0.602020 0.389697 0.097144 0.246989 0.060688 -0.402164 0.079007 0.213515 -0.379925 0.221893 -0.223809 -0.373294 -0.218869 -0.356673 -0.531293 -0.535384 -0.524781 -0.532869 0.259436 0.245386 0.249854 0.284430 0.227727 0.250316 0.234534 0.254733 0.224576 0.223716 0.256597 0.256399 0.222469 0.248773 0.215347 0.248110 0.228769 0.254749 0.225767 0.229862 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 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.320684 -0.311898 -0.304987 -0.224574 -0.307257 -0.097198 0.389697 0.097144 0.246989 0.060688 -0.152309 0.079007 0.213515 -0.095495 0.221893 0.003918 -0.122978 0.015665 -0.101940 0.173596 0.192257 0.167445 0.177509 0.00000 4.78529352e-01 1.55631897e+00 -2.34976182e-02 2.29230217e+02 2.70157860e+01 2.19334896e+02 -1.84033220e+01 -1.93368161e+00 1.79737675e+02 -3.6383 -2.8697 -2.3042 0.0006 0.0009 0.0011 15.4915 25.0158 35.2742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0751 24.5654 35.2679 67.3628 75.0024 76.7409 85.1607 94.0488 95.9989 109.0209 141.2955 154.2444 160.0832 162.0585 163.7132 173.5893 175.6427 202.3836 217.2101 254.9420 264.2753 280.0491 338.9217 343.7975 348.7212 366.5402 374.3483 388.4692 443.9356 459.7440 476.1163 521.9902 538.9664 547.6460 565.2620 573.3706 594.3508 600.3804 616.0807 653.8956 732.1601 756.5296 764.2559 776.5956 778.8294 804.8113 826.0229 844.5280 885.7236 902.2556 931.0038 938.9234 945.0615 949.9479 964.2970 972.3515 991.9688 999.8768 1060.2396 1069.2462 1078.9414 1112.7311 1113.8895 1114.0644 1115.2788 1138.9080 1149.1858 1152.8474 1153.6057 1161.2669 1167.2565 1172.2749 1175.9381 1199.4180 1231.1485 1235.5241 1263.3940 1269.3239 1289.1350 1363.4293 1364.6667 1403.7480 1414.0977 1424.6903 1426.9071 1431.9559 1440.7102 1444.3203 1450.1773 1455.6481 1458.8033 1459.1096 1461.9092 1463.7527 1475.6762 1476.8670 1484.8285 1486.9119 1552.8108 1576.4205 1588.0373 1593.9688 1597.4387 2964.2963 2970.9498 2971.4758 2978.2530 3005.5242 3060.2700 3066.2017 3069.6844 3077.8255 3078.4864 3115.5006 3116.5628 3120.0970 3128.4169 3133.2711 3141.5617 3147.0542 3158.7444 3167.7694 3171.7357 5.4267 4.3000 4.5579 4.0687 5.0386 3.2748 3.1535 3.3201 3.7544 2.6179 2.4713 1.1702 1.2058 1.1899 1.2022 2.9073 3.0908 3.9696 4.0527 4.5257 5.0884 4.5578 4.1879 5.4092 4.8819 4.7917 4.1370 5.5846 5.1593 5.3886 5.9015 4.8839 4.7313 4.4773 3.9350 4.4689 4.6265 4.7368 5.5387 4.8054 5.1149 2.3250 1.9929 3.7589 5.5081 2.0557 2.6448 5.6215 4.0589 1.4471 1.6738 2.3728 9.2788 7.0718 6.5961 1.3762 1.3747 4.3537 2.2381 1.9680 2.5694 1.2430 1.2400 1.2396 1.2322 1.6633 1.3428 1.3572 1.3514 1.7493 1.4852 1.5442 1.5797 1.7759 2.3745 2.4965 2.3664 2.8270 1.5614 8.2155 7.6409 1.7390 1.3563 1.3448 1.2777 1.2511 1.5489 1.9634 1.8637 1.0588 1.0578 1.1293 2.0483 1.0937 1.0663 1.0611 1.0531 1.0537 8.5273 7.0950 7.0401 6.5722 7.2037 1.0318 1.0305 1.0304 1.0311 1.0613 1.1026 1.1048 1.1042 1.1015 1.0984 1.1031 1.1023 1.1024 1.0872 1.1035 1.0865 1.0918 1.0919 1.0985 1.0993 0.0007 0.0015 0.0033 0.0109 0.0167 0.0114 0.0135 0.0173 0.0204 0.0183 0.0291 0.0164 0.0182 0.0184 0.0190 0.0516 0.0562 0.0958 0.1127 0.1733 0.2094 0.2106 0.2834 0.3767 0.3498 0.3793 0.3416 0.4965 0.5991 0.6711 0.7882 0.7840 0.8098 0.7912 0.7408 0.8656 0.9629 1.0060 1.2386 1.2106 1.6155 0.7840 0.6858 1.3357 1.9685 0.7845 1.0632 2.3623 1.8761 0.6941 0.8548 1.2324 4.8827 3.7599 3.6138 0.7666 0.7970 2.5645 1.4823 1.3257 1.7623 0.9068 0.9065 0.9065 0.9030 1.2711 1.0448 1.0628 1.0596 1.3899 1.1922 1.2503 1.2870 1.5053 2.1205 2.2453 2.2255 2.6836 1.5288 8.9980 8.3839 2.0190 1.5980 1.6082 1.5327 1.5115 1.8942 2.4131 2.3092 1.3219 1.3263 1.4166 2.5792 1.3807 1.3681 1.3636 1.3679 1.3725 12.1144 10.3884 10.4604 9.8384 10.8307 5.3418 5.3589 5.3606 5.3887 5.6485 6.0841 6.1200 6.1306 6.1477 6.1334 6.3084 6.3081 6.3233 6.2689 6.3826 6.3178 6.3709 6.4187 6.4947 6.5158 0.4445 0.0863 0.0483 1.2393 2.0964 1.4193 7.3638 3.5691 3.0388 6.9225 2.7261 0.1457 0.8220 0.2474 1.2600 0.6185 5.3778 5.7788 7.5847 9.4421 6.3691 18.4877 2.2506 0.4747 0.8568 0.2743 6.0492 1.5805 1.7255 4.7969 6.9975 15.9424 6.7697 0.8116 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