Gaussian 09 GINC-KIMIK2027 CBGUSER 000241309 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.60039999999987 0 1 AuxInfo=1/0/N:14,15,12,13,19,17,18,7,6,9,16,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s1s8;s9;s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19110.inp" -scrdir="/scratch/" chk=000241309.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 000241309 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 35 16 16 16 16 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 34.9688527 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 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 3 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 16 6 10 7 11 10 11 12 13 20 14 15 21 9 10 16 11 17 22 23 24 25 26 27 28 29 30 31 32 33 18 19 34 19 35 36 1.7159 1.487 1.366 1.4858 1.3681 1.206 1.2089 1.5186 1.517 1.1133 1.5183 1.5179 1.1137 1.4034 1.4968 1.4017 1.4965 1.401 1.0952 1.1072 1.0974 1.0954 1.1013 1.0972 1.0961 1.0972 1.0991 1.0952 1.1073 1.0979 1.3982 1.3993 1.093 1.3968 1.0914 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 2 12 12 13 3 3 3 14 14 15 9 9 10 8 8 11 2 2 4 3 3 5 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 1 1 8 9 9 19 16 16 19 17 17 18 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 12 13 20 13 20 20 14 15 21 15 21 21 10 16 16 11 17 17 4 8 8 5 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 18 18 19 34 34 19 35 35 18 36 36 118.0221 117.8302 102.0339 108.1367 106.6242 114.4898 112.5308 112.1171 102.7293 106.7544 107.6047 114.3025 112.5858 112.0291 122.9985 118.6552 118.3413 120.7154 120.2216 119.0537 123.6145 108.9941 127.3694 122.5046 109.1165 128.3412 111.2632 110.7349 111.8103 108.0776 108.0895 106.67 111.6198 110.8446 111.7831 107.5896 107.7569 107.0233 111.3105 111.4666 111.352 108.0112 107.6888 106.7999 111.6493 111.0455 111.6348 107.7466 107.8978 106.6353 118.9144 119.4303 121.6552 120.1529 119.4945 120.3499 118.96 120.2396 120.8003 120.3524 119.8218 119.8257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 7 7 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 1 1 8 8 9 9 34 34 16 16 35 35 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 10 10 7 7 7 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 13 20 4 8 14 15 21 5 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 17 11 17 2 4 2 4 1 18 1 18 3 5 3 5 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 161.4557 -77.4912 43.2571 5.36 -176.234 150.7278 -88.6992 31.7304 -4.6961 177.3652 -170.5963 -50.3745 68.433 72.8621 -166.9161 -48.1086 -56.6971 63.5247 -177.6678 -171.9416 68.1421 -51.1665 -58.9692 -178.8856 61.8058 70.7949 -49.1215 -168.4301 173.9225 -65.4113 53.7448 58.6909 179.3571 -61.4868 -70.6232 50.043 169.1991 -178.05 61.678 -57.1772 -65.193 174.5351 55.6798 64.3987 -55.8733 -174.7286 0.8027 179.683 -178.3698 0.5104 57.2315 -124.4387 -123.5935 54.7363 179.9951 -0.1031 0.7836 -179.3146 -136.6618 45.5547 44.445 -133.3385 -0.5964 178.8041 178.3024 -2.2971 179.6811 -0.3216 -0.2202 179.7771 0.2668 -179.8389 -179.1286 0.7658 0.138 -179.7564 -179.8592 0.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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= 58419 LenC2= 10397 LenP2D= 33002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.25D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00187 0.00436 0.00523 0.00535 0.00556 0.00664 0.01185 0.01725 0.01845 0.01947 0.02083 0.02105 0.02108 0.02133 0.02149 0.02223 0.02251 0.03583 0.04006 0.04080 0.05077 0.05144 0.05281 0.05610 0.05624 0.05681 0.05704 0.05760 0.05792 0.05808 0.05853 0.06280 0.07934 0.07992 0.15484 0.15742 0.15927 0.15931 0.15999 0.16001 0.16001 0.16002 0.16009 0.16018 0.16020 0.16037 0.16074 0.16087 0.16466 0.17590 0.17743 0.19218 0.19408 0.21499 0.22131 0.23003 0.24012 0.24899 0.25035 0.25237 0.25619 0.26526 0.27501 0.28035 0.30151 0.30557 0.30591 0.30889 0.31511 0.31563 0.32277 0.32316 0.32900 0.32929 0.33419 0.33714 0.33813 0.33925 0.33955 0.33995 0.34053 0.34140 0.34170 0.34207 0.34238 0.34331 0.34563 0.34647 0.34673 0.35671 0.35859 0.42170 0.43884 0.45344 0.46085 0.46807 0.47535 0.50804 0.56735 0.88589 0.99292 RFO step: Lambda=-1.24990657D-08. 1 2 0.00106057 0.00000043 0.00000028 0.00000001 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 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 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 3.44535 2.86033 2.61021 2.85652 2.63185 2.36341 2.37493 2.88983 2.89967 2.08918 2.89051 2.90088 2.08966 2.69564 2.86403 2.66556 2.83040 2.67932 2.08873 2.08456 2.08676 2.08944 2.08358 2.08683 2.08809 2.08481 2.08688 2.08895 2.08385 2.08703 2.66032 2.66191 2.06391 2.66899 2.06670 2.06818 2.03503 2.03880 1.83314 1.89369 1.85863 1.99885 1.94365 1.92749 1.83611 1.89675 1.86328 1.99276 1.94669 1.92122 2.13282 2.05503 2.09400 2.08138 2.09925 2.10253 2.19125 1.92687 2.16361 2.15176 1.95121 2.18020 1.91722 1.92770 1.93330 1.89545 1.89274 1.89660 1.91634 1.93349 1.93000 1.88995 1.89245 1.90066 1.91527 1.93618 1.93382 1.89200 1.89064 1.89481 1.91598 1.93540 1.93050 1.88685 1.89069 1.90332 2.08833 2.05504 2.13979 2.10185 2.06918 2.11216 2.07499 2.09376 2.11444 2.09545 2.10044 2.08729 2.63811 -1.50018 0.57478 0.09530 -3.10244 2.69255 -1.44960 0.62211 -0.01328 3.13386 -3.11420 -1.02380 1.07841 1.09335 -3.09943 -0.99722 -1.10924 0.98117 3.08338 -3.11833 1.07820 -1.03076 -1.07710 3.11943 1.01047 1.13385 -0.95281 -3.06177 -3.11818 -1.02797 1.07797 1.08704 -3.10593 -1.00000 -1.10461 0.98561 3.09154 -3.11942 1.07998 -1.03395 -1.07609 3.12330 1.00937 1.12889 -0.95490 -3.06883 -0.06384 3.08466 3.13336 -0.00132 1.57064 -1.62603 -1.62777 1.45874 -3.13480 -0.00160 0.06112 -3.08887 3.13145 -0.00448 -0.01707 3.13019 0.00118 -3.14024 -3.13342 0.00834 3.13795 -0.00415 0.00460 -3.13749 0.00186 -3.14058 -3.13990 0.00085 -0.00466 3.13777 3.13744 -0.00331 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00003 -0.00007 -0.00003 0.00000 0.00002 0.00005 -0.00005 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00024 0.00025 0.00023 -0.00011 -0.00010 0.00017 0.00016 0.00015 0.00022 0.00021 0.00020 0.00020 0.00019 0.00019 0.00017 0.00015 0.00017 0.00015 0.00013 0.00016 0.00017 0.00015 0.00018 -0.00008 -0.00007 -0.00007 -0.00011 -0.00010 -0.00010 -0.00006 -0.00005 -0.00005 -0.00020 -0.00016 -0.00023 -0.00016 -0.00012 -0.00019 -0.00020 -0.00016 -0.00023 -0.00034 -0.00017 -0.00029 -0.00011 0.00060 0.00059 0.00054 0.00054 0.00008 0.00012 0.00013 0.00016 -0.00033 -0.00032 -0.00051 -0.00050 0.00002 0.00003 0.00020 0.00021 0.00001 0.00007 -0.00003 0.00003 0.00007 0.00002 0.00006 0.00001 -0.00007 -0.00002 -0.00013 -0.00008 -0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00003 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00004 0.00009 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 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-0.00006 0.00003 -0.00010 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00011 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00004 -0.00006 -0.00004 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00004 0.00002 0.00005 -0.00005 -0.00002 0.00003 0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00028 -0.00028 -0.00030 -0.00014 -0.00015 -0.00015 -0.00014 -0.00010 -0.00026 -0.00016 0.00045 0.00042 0.00042 0.00053 0.00050 0.00050 0.00052 0.00049 0.00049 0.00042 0.00039 0.00044 0.00041 0.00038 0.00044 0.00041 0.00038 0.00043 -0.00024 -0.00022 -0.00022 -0.00034 -0.00032 -0.00032 -0.00027 -0.00026 -0.00025 -0.00044 -0.00037 -0.00046 -0.00042 -0.00034 -0.00043 -0.00049 -0.00042 -0.00051 -0.00056 -0.00028 -0.00035 -0.00007 0.00106 0.00106 0.00085 0.00085 -0.00005 0.00007 0.00015 0.00027 -0.00048 -0.00038 -0.00076 -0.00066 0.00001 -0.00005 0.00030 0.00023 0.00011 0.00014 0.00000 0.00003 0.00005 0.00008 0.00012 0.00015 -0.00006 -0.00009 -0.00009 -0.00012 3.44535 2.86035 2.61030 2.85653 2.63186 2.36341 2.37496 2.88985 2.89967 2.08917 2.89055 2.90088 2.08966 2.69557 2.86406 2.66560 2.83042 2.67936 2.08874 2.08456 2.08676 2.08945 2.08358 2.08684 2.08809 2.08481 2.08688 2.08897 2.08384 2.08704 2.66032 2.66191 2.06390 2.66901 2.06670 2.06818 2.03505 2.03875 1.83318 1.89360 1.85869 1.99887 1.94363 1.92750 1.83609 1.89686 1.86328 1.99272 1.94666 1.92121 2.13282 2.05507 2.09394 2.08134 2.09926 2.10256 2.19128 1.92685 2.16360 2.15174 1.95127 2.18015 1.91721 1.92764 1.93331 1.89547 1.89276 1.89662 1.91636 1.93350 1.92996 1.88996 1.89248 1.90062 1.91524 1.93616 1.93378 1.89203 1.89066 1.89484 1.91594 1.93543 1.93055 1.88680 1.89066 1.90335 2.08835 2.05507 2.13974 2.10182 2.06921 2.11215 2.07501 2.09374 2.11444 2.09546 2.10043 2.08730 2.63783 -1.50046 0.57448 0.09516 -3.10259 2.69240 -1.44975 0.62201 -0.01354 3.13370 -3.11375 -1.02338 1.07884 1.09388 -3.09893 -0.99672 -1.10871 0.98166 3.08387 -3.11791 1.07859 -1.03031 -1.07668 3.11981 1.01091 1.13426 -0.95244 -3.06134 -3.11842 -1.02819 1.07774 1.08670 -3.10626 -1.00032 -1.10488 0.98535 3.09129 -3.11986 1.07961 -1.03441 -1.07651 3.12296 1.00894 1.12840 -0.95531 -3.06934 -0.06440 3.08437 3.13301 -0.00140 1.57170 -1.62497 -1.62692 1.45959 -3.13484 -0.00153 0.06128 -3.08860 3.13096 -0.00487 -0.01783 3.12953 0.00120 -3.14029 -3.13312 0.00857 3.13806 -0.00400 0.00460 -3.13746 0.00191 -3.14049 -3.13978 0.00100 -0.00472 3.13768 3.13735 -0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.004261 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.823420e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 16 6 10 7 11 10 11 12 13 20 14 15 21 9 10 16 11 17 22 23 24 25 26 27 28 29 30 31 32 33 18 19 34 19 35 36 1.8232 1.5136 1.3813 1.5116 1.3927 1.2507 1.2568 1.5292 1.5344 1.1055 1.5296 1.5351 1.1058 1.4265 1.5156 1.4106 1.4978 1.4178 1.1053 1.1031 1.1043 1.1057 1.1026 1.1043 1.105 1.1032 1.1043 1.1054 1.1027 1.1044 1.4078 1.4086 1.0922 1.4124 1.0936 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 2 2 2 12 12 13 3 3 3 14 14 15 9 9 10 8 8 11 2 2 4 3 3 5 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 1 1 8 9 9 19 16 16 19 17 17 18 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 12 13 20 13 20 20 14 15 21 15 21 21 10 16 16 11 17 17 4 8 8 5 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 18 18 19 34 34 19 35 35 18 36 36 116.5985 116.8149 105.0312 108.5007 106.4918 114.5255 111.3628 110.4372 105.2016 108.6755 106.7582 114.1766 111.537 110.0781 122.2013 117.7446 119.9775 119.2542 120.2784 120.4663 125.5496 110.4015 123.9658 123.2865 111.7963 124.9163 109.8484 110.449 110.7698 108.6015 108.4463 108.6673 109.7982 110.781 110.5806 108.2859 108.4295 108.8996 109.7371 110.9348 110.8 108.4036 108.3255 108.5645 109.7775 110.8905 110.6095 108.1087 108.3283 109.0522 119.6522 117.7453 122.6008 120.427 118.5553 121.0177 118.8884 119.9633 121.1483 120.0602 120.3466 119.5932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 11 11 11 7 7 2 2 2 13 13 13 20 20 20 2 2 2 12 12 12 20 20 20 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 1 1 8 8 9 9 34 34 16 16 35 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 6 6 6 10 10 7 7 7 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 13 20 4 8 14 15 21 5 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 17 11 17 2 4 2 4 1 18 1 18 3 5 3 5 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 151.1526 -85.9538 32.9324 5.4603 -177.7569 154.2715 -83.0562 35.6445 -0.7611 179.5571 -178.4305 -58.6594 61.7886 62.6445 -177.5843 -57.1364 -63.5545 56.2166 176.6646 -178.6669 61.7764 -59.0581 -61.7132 178.7301 57.8956 64.9646 -54.5921 -175.4267 -178.6586 -58.8982 61.7629 62.2827 -177.9569 -57.2958 -63.2892 56.4712 177.1323 -178.7296 61.8781 -59.2412 -61.6555 178.9521 57.8328 64.6808 -54.7116 -175.8309 -3.6579 176.7378 179.5285 -0.0758 89.9912 -93.1648 -93.2644 83.5795 -179.6106 -0.0917 3.502 -176.9791 179.4186 -0.2569 -0.9778 179.3467 0.0679 -179.9228 -179.5316 0.4777 179.7913 -0.2376 0.2637 -179.7652 0.1066 -179.9417 -179.903 0.0487 -0.2669 179.781 179.7623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,18,7,6,9,16,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s1s8;s9;s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.928687 0.000000 6.167011 3.769240 0.000000 3.003394 2.268074 5.161862 0.000000 5.638781 3.048259 2.260654 3.713391 0.000000 4.923903 1.486955 4.824708 2.751621 3.803027 0.000000 7.482777 4.548209 1.485751 6.074435 2.728936 5.250359 0.000000 2.689826 2.331750 3.532467 2.426091 3.087592 3.734259 4.834732 0.000000 3.988465 2.954443 2.334977 3.540980 2.438262 4.359822 3.734834 1.403438 0.000000 2.947799 1.365961 4.113568 1.205981 3.053857 2.446503 5.118095 1.496775 2.549127 0.000000 5.208364 2.950289 1.368125 3.923738 1.208854 4.063451 2.444822 2.520807 1.496459 2.983175 0.000000 6.139783 2.336385 4.598880 4.163210 4.034213 1.518581 4.672488 4.602573 4.859279 3.610433 4.237305 0.000000 4.731457 2.432389 6.104466 3.109195 5.200864 1.516963 6.652615 4.393654 5.322603 3.089325 5.340742 2.552866 0.000000 8.488985 5.887802 2.346674 7.415196 4.060869 6.688245 1.518320 5.873484 4.615285 6.404119 3.581900 6.046674 8.036730 0.000000 7.643813 4.214550 2.410714 6.105301 3.344055 4.612817 1.517858 5.174604 4.376241 5.144234 3.171804 3.669610 5.945923 2.550710 0.000000 1.715914 3.427677 4.663044 3.074353 4.437986 4.764924 6.062303 1.401744 2.412732 2.489428 3.794393 5.737992 5.068923 6.944106 6.432379 0.000000 4.496810 4.267742 2.792918 4.757537 3.543801 5.711784 4.242999 2.431428 1.401007 3.824822 2.497698 6.129959 6.592552 4.691954 5.112567 2.780907 0.000000 2.693896 4.618088 4.926264 4.424217 5.141484 6.034159 6.404356 2.444792 2.808835 3.793116 4.304796 6.857459 6.394329 7.012858 6.970078 1.398199 2.425736 0.000000 3.986553 4.947393 4.145072 5.109845 4.770225 6.424537 5.612165 2.810317 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74382 1.22403 0.97461 1.00920 1.09195 0.92152 1.78275 1.80385 1.80236 0.22832 0.22666 0.22721 0.67621 0.94370 0.92002 0.51371 0.93666 0.94157 1.13237 0.85927 0.94878 0.89582 1.23233 1.00783 1.19529 0.44301 0.16768 0.38281 1.13237 0.85929 0.94820 0.89887 1.09954 1.14012 1.19672 0.27001 0.35026 0.37006 1.13246 0.85918 0.97453 0.84321 1.05630 1.27785 1.07517 0.27865 0.41179 0.27160 1.13244 0.85921 0.97113 0.84925 1.19133 1.13405 1.08793 0.40843 0.29902 0.27837 1.17449 0.81409 0.75395 0.52139 0.87730 0.69653 0.96167 0.01491 0.01380 0.10927 1.17448 0.81408 0.75186 0.52936 0.82151 0.74996 0.96726 0.01388 0.02308 0.11468 1.17426 0.81370 0.75190 0.42897 0.92023 0.90107 0.81416 -0.15830 -0.09991 0.17354 1.17430 0.81375 0.75617 0.45592 0.91514 0.90778 0.80309 -0.18128 -0.05296 0.19253 1.17446 0.81372 0.79757 0.24102 0.82969 0.86556 0.81009 0.12670 0.08210 0.10989 1.17449 0.81373 0.80105 0.24610 0.80748 0.88072 0.81002 0.11935 0.11171 0.09017 1.17420 0.81421 0.72578 0.70450 0.90926 0.90974 0.91144 0.17701 0.18632 0.18937 1.17419 0.81432 0.72687 0.68150 0.87223 0.93583 0.92965 0.13320 0.22469 0.22082 1.17421 0.81430 0.72761 0.68327 0.88344 0.92418 0.92379 0.14507 0.21230 0.21346 1.17420 0.81425 0.72686 0.68686 0.92226 0.89838 0.91225 0.19155 0.16689 0.19077 1.17433 0.81376 0.74519 0.69699 0.80714 0.95718 0.84280 -0.03874 0.11224 0.25435 1.17435 0.81399 0.75427 0.54224 0.95702 0.90711 0.76325 0.20173 0.02907 0.21404 1.17436 0.81404 0.75494 0.50486 0.92879 0.92051 0.77777 0.04303 0.11166 0.21212 1.17439 0.81412 0.75761 0.51232 0.92261 0.93429 0.76256 -0.00612 0.10624 0.23024 0.51048 0.25175 0.50890 0.25333 0.51246 0.27584 0.51504 0.25596 0.51131 0.26465 0.51167 0.26881 0.50861 0.22681 0.51040 0.26328 0.51170 0.27557 0.51251 0.25732 0.50987 0.25913 0.51176 0.26999 0.51502 0.25083 0.50978 0.26184 0.51281 0.22431 0.51256 0.22605 0.51622 0.24182 -3.0368 -0.4752 -3.2122 4.4459 -112.1665 -99.1456 -127.7141 -3.4124 -3.3354 0.9645 0.8422 13.8631 -14.7053 -3.4124 -3.3354 0.9645 -126.6249 -3.6366 -13.9167 -26.2088 -36.0123 -18.1300 -34.5752 -12.6863 -12.7957 -5.3449 -3847.0531 -2986.7570 -509.2248 -286.2506 -224.2581 -320.3153 -178.3834 -205.7241 -116.6307 -1130.5514 -779.1279 -657.8848 -34.1691 -52.0557 -101.8758 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 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,18,7,6,9,16,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s1s8;s9;s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581616 0.000000 6.492145 4.799796 0.000000 3.526950 2.341114 4.944255 0.000000 5.546628 2.998978 2.332453 3.136757 0.000000 4.606631 1.513622 5.845504 2.808511 3.711018 0.000000 7.794980 5.615377 1.511606 5.766443 2.780472 6.378253 0.000000 2.803277 2.379998 3.714120 2.445226 2.922073 3.792873 4.991836 0.000000 4.118870 3.276420 2.394183 3.393916 2.444921 4.649166 3.798302 1.426470 0.000000 3.083079 1.381266 4.350200 1.250663 2.682884 2.463964 5.312948 1.515578 2.576035 0.000000 5.324127 3.464167 1.392718 3.607467 1.256758 4.535182 2.474672 2.523166 1.497784 2.967309 0.000000 5.756621 2.414582 6.107514 4.200756 4.119571 1.529233 6.430713 4.722730 5.308718 3.646411 4.973639 0.000000 4.337633 2.473766 7.164576 3.315435 5.092251 1.534438 7.820534 4.497128 5.634020 3.201281 5.804123 2.577037 0.000000 8.845877 7.023677 2.416024 6.958670 4.179697 7.852064 1.529594 6.075130 4.759319 6.579350 3.672303 7.957226 9.262189 0.000000 8.282212 5.709202 2.475373 6.412799 3.285661 6.360302 1.535081 5.552566 4.464528 5.775937 3.185453 6.048913 7.861355 2.572823 0.000000 1.823201 3.263322 4.821216 3.287344 4.327867 4.652155 6.213228 1.410553 2.428554 2.534360 3.801744 5.637832 4.975046 7.163644 6.774246 0.000000 4.620953 4.540738 2.734808 4.656919 3.700571 5.981866 4.244467 2.466693 1.417837 3.869870 2.531224 6.576450 6.878859 4.833402 4.948135 2.798105 0.000000 2.774111 4.533586 5.019028 4.583227 5.154883 5.983325 6.513110 2.472101 2.834140 3.847468 4.331894 6.844626 6.345320 7.232589 7.117899 1.407781 2.443789 0.000000 4.093973 5.051274 4.143131 5.139461 4.893383 6.546009 5.651899 2.850500 2.453037 4.364560 3.825407 7.248952 7.181263 6.173885 6.306908 2.428529 1.408620 1.412368 0.000000 5.084386 2.112665 5.674115 2.456398 3.382974 1.105546 6.060166 3.989975 4.720404 2.536501 4.386484 2.189175 2.182069 7.498251 6.195911 5.007374 6.122306 6.346650 6.814907 0.000000 7.759900 5.408748 2.114631 5.288967 2.426483 5.975951 1.105801 5.002690 4.008184 5.043456 2.563651 6.121551 7.414580 2.191872 2.178249 6.317252 4.720335 6.806956 6.110610 5.488209 0.000000 6.619141 3.395999 7.003814 4.874751 4.925122 2.169808 7.174525 5.729018 6.331628 4.530769 5.897842 1.105310 2.855678 8.700119 6.747456 6.642136 7.632917 7.890855 8.324876 2.551641 6.762649 0.000000 6.182644 2.637533 5.339535 4.363726 3.465144 2.175797 5.507494 4.645819 4.933946 3.736176 4.348726 1.103100 3.522898 7.036165 5.016595 5.733247 6.181534 6.839161 7.027077 2.512961 5.232329 1.793431 0.000000 5.644419 2.669773 6.498719 4.788514 4.747075 2.180736 6.948293 4.897046 5.530877 4.038918 5.400514 1.104264 2.827141 8.458481 6.455892 5.615686 6.668440 6.737639 7.200595 3.106033 6.791530 1.792627 1.793320 0.000000 5.374966 3.440478 7.983999 4.110174 5.801356 2.174018 8.497031 5.539631 6.621535 4.169862 6.646185 2.848975 1.105686 9.960958 8.476497 6.066953 7.908605 7.444533 8.265381 2.551523 8.004648 2.682830 3.855727 3.196349 0.000000 3.771839 2.740799 7.231733 2.803216 5.212898 2.184194 7.988975 4.267213 5.522285 2.982066 5.840568 3.524433 1.102581 9.354878 8.232394 4.602419 6.728835 5.991424 6.926508 2.498434 7.545906 3.856414 4.346112 3.830883 1.789760 0.000000 4.138827 2.716102 7.511300 4.008110 5.621407 2.182956 8.269123 4.663173 5.838920 3.622985 6.179786 2.831240 1.104305 9.712398 8.204992 4.921864 6.960936 6.205379 7.118077 3.099534 7.993027 3.215181 3.827358 2.632858 1.792777 1.795536 0.000000 9.814824 7.762487 3.395430 7.701235 4.845859 8.445582 2.168447 7.025002 5.758968 7.387943 4.553119 8.447050 9.900358 1.104970 2.845388 8.174849 5.920028 8.307492 7.271728 8.022222 2.551088 9.092970 7.470242 9.006676 10.516343 10.042710 10.401696 0.000000 8.697851 7.203951 2.649497 6.793578 4.361298 8.069010 2.182357 6.006765 4.722907 6.555916 3.790153 8.371431 9.402494 1.103233 3.524527 7.025470 4.728460 7.049354 5.998503 7.643088 2.525176 9.125983 7.530689 8.918201 10.125080 9.366335 9.903018 1.791034 0.000000 9.037907 7.406760 2.672509 7.540392 4.770809 8.361630 2.181484 6.321176 4.926812 7.019088 4.055082 8.403360 9.753648 1.104328 2.823021 7.282678 4.724509 7.168175 5.984157 8.133472 3.108536 9.213591 7.481266 8.779857 10.513574 9.872675 10.096695 1.791041 1.792324 0.000000 9.294500 6.554359 3.440695 7.199506 4.075059 7.030056 2.174121 6.564762 5.511197 6.660111 4.158962 6.610380 8.558062 2.842546 1.105425 7.825903 6.018133 8.205655 7.389588 6.778940 2.544606 7.174728 5.532702 7.084908 9.073239 8.971870 8.959497 2.668951 3.851636 3.190794 0.000000 7.708834 4.858216 2.746012 5.813139 2.777369 5.405378 2.186253 5.085889 4.215632 5.119248 2.956270 4.983631 6.914577 3.522792 1.102724 6.346763 4.936045 6.859797 6.240120 5.309468 2.496053 5.674063 3.937063 5.386275 7.494564 7.370126 7.238499 3.847617 4.353083 3.828985 1.787662 0.000000 8.465585 6.138268 2.720828 7.021324 3.987196 6.941372 2.183969 5.800720 4.627549 6.247515 3.602798 6.577322 8.398081 2.825559 1.104411 6.882192 4.835172 7.040292 6.114792 6.918480 3.097539 7.350706 5.574014 6.820347 9.081829 8.785443 8.616438 3.202322 3.827096 2.626312 1.791509 1.797447 0.000000 5.713065 5.349460 2.337820 5.480590 3.975529 6.734036 3.749802 3.445624 2.164143 4.737376 2.719642 7.193173 7.757929 4.068290 4.493330 3.890097 1.092174 3.440227 2.182338 6.807523 4.409818 8.231199 6.656374 7.318724 8.752470 7.665592 7.874154 5.167432 3.992104 3.804117 5.519875 4.711759 4.256304 0.000000 2.880845 5.338809 6.086612 5.369875 6.226604 6.736453 7.587823 3.453588 3.927643 4.705551 5.425368 7.625839 6.899937 8.256371 8.176934 2.171596 3.441890 1.093649 2.188331 7.164817 7.895299 8.653649 7.718004 7.430273 7.994083 6.484257 6.653278 9.341668 8.042506 8.141688 9.270255 7.915341 8.049650 4.356526 0.000000 4.946463 6.120280 4.776402 6.210661 5.848480 7.622345 6.245769 3.944925 3.446215 5.458762 4.706492 8.275965 8.240878 6.554162 6.898424 3.421028 2.177099 2.172387 1.094434 7.904834 6.814146 9.361858 8.024644 8.177888 9.331148 7.981482 8.128602 7.656264 6.349268 6.212539 7.963160 6.951885 6.573115 2.524375 2.518588 0.000000 0.4248292 0.2405528 0.1675433 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= 224 224 225 225 225 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 58419 LenC2= 10199 LenP2D= 32007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.98D-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= 223 223 223 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1303.01881725255 -1302.97433590869 0.044481343853 -1303.27724096025 -0.302905051562 -1303.36521671579 -0.087975755533 -1303.47968698426 -0.114470268473 -1303.48667885158 -0.006991867318 -1303.48741652967 -0.000737678087 -1303.48760903974 -0.000192510077 -1303.48761783613 -0.000008796389 -1303.48774679016 -0.000128954027 -1303.48774631864 0.000000471517 -1303.48774706654 -0.000000747900 -1303.48774725825 -0.000000191707 -1303.48774730222 -0.000000043971 -1303.48774730382 -0.000000001596 -1303.48774730405 -0.000000000232 -1303.48774730406 -0.000000000009 -1303.48774730412 -0.000000000065 -1303.48774730 18 1.299303832245e+03 -6.330794379232e+03 2.094357811405e+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= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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. -1.19476910e+00 -1.86951929e-01 -1.26379127e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 8 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 0.049664452 0.007448510 -0.001018917 -0.011707153 -0.001266976 -0.014437261 -0.006734786 0.009709265 -0.014739048 0.042578226 -0.002031199 0.054606223 0.018010489 -0.040679731 0.054797796 -0.005433442 -0.001747332 0.000972376 -0.005268054 0.002658315 0.002407450 0.005111241 0.000836813 0.005864239 -0.003310282 -0.007397711 0.001047150 -0.038121026 0.004463145 -0.035715737 -0.004293900 0.036770677 -0.037130627 -0.006430735 -0.007212105 0.001135106 0.012154402 0.003054201 0.003865694 -0.008741172 -0.000343348 -0.001327743 0.008243617 -0.007544261 0.000734103 -0.029299951 0.001115598 0.000629998 -0.010852417 0.001983447 -0.002382272 0.003842387 0.007478474 -0.001772342 -0.007463149 0.007473605 -0.002032701 0.001877783 -0.001313692 -0.004690609 -0.000308431 -0.000946479 -0.005643148 0.002160437 -0.006194106 0.001486067 0.009717990 -0.002347860 0.002513524 0.002714651 0.002276758 -0.004169749 0.001162609 -0.006658379 0.000670757 0.000366711 0.000000550 0.001793045 -0.003232393 0.000450647 -0.005270279 -0.003489468 -0.005068290 0.000386495 -0.001333779 0.002394051 0.004146585 0.003099199 -0.000306965 -0.003390442 -0.004562154 -0.005048647 0.001112768 -0.009356868 0.001792343 0.000025416 -0.001440306 0.003508451 -0.003847494 -0.000009558 -0.000538173 0.000202250 0.001517278 0.001029768 -0.000482428 -0.000832449 0.002200638 -0.000346244 0.054797796 0.013926340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.51471217399 -1303.51471904614 -0.000006872150 -1303.51471905319 -0.000000007053 -1303.51471906166 -0.000000008466 -1303.51471908172 -0.000000020058 -1303.51471908322 -0.000000001505 -1303.51471908334 -0.000000000113 -1303.51471908335 -0.000000000019 -1303.51471908 8 1.298153288118e+03 -6.233848676914e+03 2.046788695063e+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= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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 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 -100.711133 -18.809441 -18.795607 -18.766364 -18.754614 -10.037694 -10.030429 -9.983657 -9.970203 -9.955258 -9.951715 -9.949122 -9.937831 -9.933022 -9.929728 -9.898796 -9.896256 -9.885283 -9.882916 -9.190078 -7.015984 -7.002034 -7.001685 -1.012320 -0.999758 -0.935027 -0.924002 -0.827423 -0.777213 -0.734830 -0.727143 -0.708473 -0.688092 -0.634736 -0.621499 -0.619749 -0.590629 -0.561888 -0.547068 -0.507161 -0.500225 -0.482799 -0.465612 -0.447143 -0.433131 -0.421461 -0.415708 -0.404423 -0.402065 -0.400912 -0.396228 -0.382193 -0.375200 -0.362730 -0.359290 -0.355242 -0.353310 -0.350363 -0.346977 -0.340791 -0.334428 -0.326141 -0.323383 -0.310848 -0.308086 -0.299080 -0.295697 -0.282474 -0.275386 -0.262868 -0.255988 -0.245603 -0.236363 -0.234475 -0.219799 -0.099215 -0.062219 -0.040531 -0.024571 -0.009464 0.051185 0.065513 0.078731 0.092313 0.095377 0.104523 0.106691 0.110124 0.119188 0.123045 0.125260 0.135140 0.141756 0.147875 0.153284 0.154731 0.162934 0.172289 0.174911 0.179782 0.180943 0.183050 0.186571 0.194342 0.196549 0.203645 0.206192 0.216158 0.222713 0.240779 0.250218 0.253065 0.262285 0.264351 0.270411 0.275559 0.279284 0.282302 0.286204 0.287724 0.294671 0.305434 0.320348 0.323301 0.331474 0.331922 0.334761 0.342717 0.343279 0.349234 0.363190 0.367749 0.373381 0.378649 0.379407 0.383417 0.389250 0.397761 0.407911 0.415953 0.426321 0.438181 0.451112 0.466615 0.474082 0.488149 0.500613 0.512273 0.516621 0.533567 0.539775 0.555249 0.572446 0.576143 0.597280 0.610368 0.649204 0.666065 0.671926 0.711717 0.724375 0.735194 0.746993 0.763267 0.778484 0.781570 0.823600 0.831055 0.834864 0.855293 0.857357 0.883372 0.903675 0.909257 0.928749 0.938667 0.949363 0.961185 0.973061 0.982776 0.987611 1.010620 1.023107 1.035145 1.039111 1.059225 1.066538 1.090087 1.103564 1.107317 1.117074 1.121007 1.128081 1.142029 1.147547 1.182653 1.201357 1.226883 1.249927 1.260524 1.273437 1.277972 1.303556 1.353981 1.446082 1.701304 1.714218 1.764650 1.811784 5.882631 5.907946 5.932141 8.850594 22.259114 22.475463 22.485246 22.495981 22.534916 22.567795 22.590647 22.616969 22.623938 22.633488 22.637748 22.652654 22.688615 22.776335 41.519214 41.537502 41.550292 41.570990 217.757518 137.016836 29.115475 29.115307 29.116589 29.116782 15.955244 15.955756 15.955108 15.960809 15.960729 15.952243 15.953165 15.954588 15.955473 15.954041 15.956145 15.956230 15.956125 15.956262 21.398256 20.479006 20.497745 20.497696 2.469316 2.489731 2.798821 2.807264 1.816005 2.290477 1.605786 1.590183 1.603329 2.031979 1.368856 1.391747 1.663408 1.673650 1.682899 1.678127 1.517935 1.510095 1.492543 1.601135 1.429676 1.379909 1.447994 1.687014 1.601550 1.803681 1.437702 1.725425 1.370096 1.481281 1.364391 1.330253 1.395100 1.294255 1.327089 1.342368 1.151584 1.557464 1.564221 1.259602 1.437211 1.436527 1.778297 1.769829 1.834916 2.385359 2.252042 1.423478 2.355824 1.882385 2.416567 2.334656 1.815445 1.602464 2.412469 2.720642 1.997545 2.381292 2.279530 1.248234 1.977136 1.210818 1.336889 1.107527 1.142200 1.081437 1.171245 1.172470 1.226689 1.611531 1.134657 1.495221 1.051759 1.251170 1.364808 1.295793 1.433253 1.136468 1.422667 1.121669 1.123949 1.253765 1.357779 1.352931 1.334220 1.883582 1.707954 1.516317 1.696615 1.531014 1.528806 1.493489 1.643000 1.563680 1.461716 1.698182 1.740986 1.711087 1.951134 1.238092 1.597675 1.170129 1.554384 1.595072 1.723668 1.524600 1.647149 1.767724 1.909879 2.030571 2.219005 1.914964 1.674568 1.874809 2.151906 2.266195 2.372006 2.267985 2.335831 2.211138 2.355014 2.246651 2.685404 2.149340 2.348813 2.360588 2.527492 1.983943 2.439973 2.253217 2.060977 2.911994 1.950586 2.512975 2.734331 2.942550 2.592859 2.568375 2.784945 2.621248 2.448257 2.838219 2.658273 2.694631 2.815282 2.801426 2.864253 2.790601 2.844656 2.792063 2.887003 2.936507 2.867948 2.938571 2.993182 3.127633 2.717121 2.918507 2.989786 2.761375 2.922109 2.899716 2.594441 2.660162 2.710894 2.647618 2.681374 2.616956 2.640833 2.635476 2.636548 2.741291 3.243892 3.297037 3.007005 2.805422 2.819632 3.028461 2.929671 3.168297 2.946571 3.059442 5.237437 5.078197 5.323556 5.358252 16.515039 16.580045 16.510636 34.884728 57.409153 57.413518 57.413973 57.406815 57.404157 57.399668 57.402512 57.374644 57.396646 57.373617 57.397069 57.394599 57.397140 57.386853 105.849368 105.843830 105.843799 105.838988 561.981862 1.298153288118D+03 PT5280.300S 2018-01-16T11:04:59.000+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 Cl O O O O 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 0.031845 -0.265202 -0.265431 -0.180742 -0.211165 0.062596 0.039851 0.280387 0.215566 0.149211 0.145178 -0.701839 -0.713315 -0.701626 -0.684260 -0.365252 -0.357069 -0.242088 -0.208260 0.237762 0.237769 0.211700 0.228997 0.224037 0.219520 0.264588 0.226312 0.212734 0.230179 0.230996 0.218255 0.234150 0.228380 0.262879 0.261395 0.241961 0.00000 -10.03769 -10.03043 -9.98366 -9.97020 -9.95526 -9.95171 -9.94912 -9.93783 -9.93302 -9.92973 -9.89880 -9.89626 -9.88528 -9.88292 -9.19008 -7.01598 -7.00203 -7.00169 -1.01232 -0.99976 -0.93503 -0.92400 -0.82742 -0.77721 -0.73483 -0.72714 -0.70847 -0.68809 -0.63474 -0.62150 -0.61975 -0.59063 -0.56189 -0.54707 -0.50716 -0.50022 -0.48280 -0.46561 -0.44714 -0.43313 -0.42146 -0.41571 -0.40442 -0.40207 -0.40091 -0.39623 -0.38219 -0.37520 -0.36273 -0.35929 -0.35524 -0.35331 -0.35036 -0.34698 -0.34079 -0.33443 -0.32614 -0.32338 -0.31085 -0.30809 -0.29908 -0.29570 -0.28247 -0.27539 -0.26287 -0.25599 -0.24560 -0.23636 -0.23447 -0.21980 -0.09921 -0.06222 -0.04053 -0.02457 -0.00946 0.05118 0.06551 0.07873 0.09231 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97489 1.00969 1.09213 0.92661 1.78215 1.80333 1.80185 0.22893 0.22706 0.22761 0.66087 0.93268 0.90923 0.57483 0.95770 0.95248 1.13244 0.85922 0.95394 0.90378 1.19200 1.04787 1.16773 0.40575 0.24055 0.34930 1.13240 0.85926 0.94796 0.91456 1.01045 1.15944 1.24358 0.19289 0.37542 0.46389 1.13255 0.85912 0.97830 0.86213 1.09024 1.21901 1.06109 0.38386 0.40807 0.21962 1.13253 0.85913 0.97364 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-1.23818275e+00 8.98723121e-02 -1.11294569e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1471 0.2284 -2.8288 4.2378 -103.7806 -101.9148 -126.3043 -2.4266 -1.4175 -0.8362 6.8860 8.7518 -15.6377 -2.4266 -1.4175 -0.8362 -119.2614 28.6005 11.8087 -15.8704 -44.1401 1.4028 -37.4370 0.1920 -8.6094 -0.4279 -4834.3065 -2671.0316 -562.7754 -99.4280 -210.7142 -169.3181 -117.9471 -247.7182 -41.1020 -1234.2235 -947.6005 -594.9220 -23.3875 -59.3670 -44.2646 0 -1303.5147191 5.138E-9 1.052E-5 5.1195511,6.5067219,-11.626273,-1.8041478,-1.0538884,-0.6216886 C01 [X(C14H17Cl1O4)] -1.2381827 0.0898723 -1.1129457 @ -0.000002287 0.000003197 -0.000006847 0.000022039 -0.000007728 -0.000025208 -0.000009551 0.000006097 0.000008274 -0.000004630 0.000002848 0.000009090 0.000007847 -0.000017315 0.000016919 -0.000006622 -0.000010061 0.000002478 0.000018590 -0.000002404 -0.000007215 -0.000045487 -0.000007912 -0.000016927 0.000037673 -0.000003211 0.000020795 -0.000008396 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267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,18,7,6,9,16,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s1s8;s9;s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000241309 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60039999999987 0 1 AuxInfo=1/0/N:14,15,12,13,19,17,18,7,6,9,16,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s1s8;s9;s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3837.inp" -scrdir="/scratch/" chk=000241309-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 000241309 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 35 16 16 16 16 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 34.9688527 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 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 3 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 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| 0.000170 0.000038 0.056563 0.016249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.502399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.3920315941 232 536 232 75 75 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 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,18,7,6,9,16,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s1s8;s9;s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581616 0.000000 6.492144 4.799796 0.000000 3.526950 2.341114 4.944254 0.000000 5.546628 2.998978 2.332451 3.136758 0.000000 4.606631 1.513622 5.845504 2.808511 3.711019 0.000000 7.794980 5.615377 1.511606 5.766442 2.780472 6.378253 0.000000 2.803277 2.379997 3.714119 2.445226 2.922073 3.792872 4.991835 0.000000 4.118869 3.276420 2.394183 3.393916 2.444921 4.649166 3.798302 1.426470 0.000000 3.083079 1.381267 4.350199 1.250662 2.682884 2.463965 5.312947 1.515577 2.576034 0.000000 5.324127 3.464167 1.392717 3.607467 1.256758 4.535182 2.474672 2.523166 1.497784 2.967309 0.000000 5.756621 2.414582 6.107514 4.200756 4.119572 1.529233 6.430713 4.722730 5.308717 3.646412 4.973639 0.000000 4.337633 2.473766 7.164575 3.315434 5.092251 1.534437 7.820533 4.497127 5.634019 3.201281 5.804123 2.577037 0.000000 8.845877 7.023678 2.416024 6.958670 4.179697 7.852064 1.529594 6.075130 4.759319 6.579350 3.672303 7.957227 9.262189 0.000000 8.282212 5.709202 2.475373 6.412799 3.285660 6.360302 1.535081 5.552566 4.464528 5.775936 3.185453 6.048913 7.861354 2.572825 0.000000 1.823201 3.263322 4.821215 3.287344 4.327867 4.652154 6.213228 1.410552 2.428554 2.534359 3.801744 5.637832 4.975045 7.163643 6.774245 0.000000 4.620953 4.540737 2.734807 4.656918 3.700571 5.981866 4.244467 2.466693 1.417837 3.869869 2.531224 6.576450 6.878859 4.833401 4.948135 2.798105 0.000000 2.774112 4.533587 5.019028 4.583227 5.154883 5.983326 6.513110 2.472101 2.834141 3.847468 4.331894 6.844626 6.345320 7.232589 7.117899 1.407782 2.443789 0.000000 4.093972 5.051274 4.143131 5.139461 4.893383 6.546010 5.651900 2.850500 2.453038 4.364559 3.825407 7.248952 7.181263 6.173886 6.306908 2.428529 1.408620 1.412368 0.000000 5.084386 2.112665 5.674114 2.456398 3.382974 1.105546 6.060165 3.989974 4.720403 2.536502 4.386484 2.189175 2.182069 7.498251 6.195911 5.007373 6.122306 6.346650 6.814907 0.000000 7.759900 5.408748 2.114631 5.288967 2.426483 5.975951 1.105801 5.002690 4.008184 5.043455 2.563651 6.121551 7.414579 2.191873 2.178249 6.317252 4.720335 6.806957 6.110611 5.488208 0.000000 6.619141 3.395999 7.003814 4.874751 4.925123 2.169809 7.174524 5.729018 6.331627 4.530770 5.897842 1.105310 2.855679 8.700119 6.747455 6.642136 7.632917 7.890855 8.324876 2.551641 6.762649 0.000000 6.182644 2.637533 5.339535 4.363726 3.465145 2.175798 5.507494 4.645819 4.933945 3.736177 4.348726 1.103100 3.522898 7.036166 5.016595 5.733247 6.181534 6.839162 7.027077 2.512960 5.232329 1.793430 0.000000 5.644420 2.669773 6.498719 4.788514 4.747076 2.180736 6.948293 4.897046 5.530876 4.038919 5.400513 1.104264 2.827141 8.458481 6.455891 5.615686 6.668440 6.737640 7.200596 3.106033 6.791530 1.792627 1.793319 0.000000 5.374966 3.440478 7.983998 4.110174 5.801357 2.174017 8.497031 5.539630 6.621534 4.169863 6.646185 2.848975 1.105687 9.960959 8.476497 6.066953 7.908605 7.444533 8.265381 2.551523 8.004647 2.682830 3.855726 3.196349 0.000000 3.771839 2.740799 7.231732 2.803216 5.212898 2.184193 7.988974 4.267213 5.522284 2.982066 5.840568 3.524432 1.102580 9.354878 8.232393 4.602419 6.728835 5.991424 6.926508 2.498434 7.545905 3.856414 4.346111 3.830883 1.789760 0.000000 4.138827 2.716102 7.511300 4.008110 5.621408 2.182955 8.269123 4.663173 5.838919 3.622986 6.179786 2.831240 1.104305 9.712398 8.204991 4.921863 6.960936 6.205379 7.118077 3.099534 7.993027 3.215181 3.827358 2.632859 1.792777 1.795536 0.000000 9.814824 7.762486 3.395429 7.701234 4.845858 8.445582 2.168447 7.025001 5.758967 7.387942 4.553118 8.447050 9.900358 1.104970 2.845389 8.174848 5.920027 8.307491 7.271728 8.022221 2.551088 9.092969 7.470242 9.006676 10.516342 10.042709 10.401695 0.000000 8.697851 7.203951 2.649497 6.793578 4.361297 8.069010 2.182357 6.006764 4.722907 6.555915 3.790153 8.371431 9.402493 1.103232 3.524528 7.025469 4.728459 7.049354 5.998502 7.643088 2.525176 9.125983 7.530690 8.918201 10.125080 9.366335 9.903017 1.791034 0.000000 9.037906 7.406760 2.672510 7.540392 4.770809 8.361630 2.181485 6.321176 4.926812 7.019087 4.055082 8.403360 9.753648 1.104328 2.823022 7.282678 4.724508 7.168174 5.984157 8.133472 3.108536 9.213591 7.481266 8.779856 10.513574 9.872675 10.096695 1.791041 1.792325 0.000000 9.294500 6.554359 3.440695 7.199507 4.075058 7.030056 2.174121 6.564762 5.511197 6.660111 4.158962 6.610381 8.558062 2.842547 1.105425 7.825903 6.018133 8.205655 7.389588 6.778939 2.544606 7.174728 5.532702 7.084908 9.073239 8.971870 8.959497 2.668951 3.851636 3.190794 0.000000 7.708833 4.858216 2.746012 5.813139 2.777368 5.405378 2.186254 5.085888 4.215631 5.119247 2.956270 4.983631 6.914576 3.522793 1.102724 6.346762 4.936044 6.859796 6.240120 5.309467 2.496054 5.674063 3.937063 5.386274 7.494564 7.370125 7.238499 3.847617 4.353083 3.828986 1.787662 0.000000 8.465585 6.138268 2.720829 7.021324 3.987195 6.941372 2.183970 5.800719 4.627549 6.247515 3.602798 6.577322 8.398080 2.825560 1.104411 6.882192 4.835173 7.040292 6.114792 6.918479 3.097539 7.350706 5.574013 6.820346 9.081829 8.785442 8.616437 3.202323 3.827097 2.626312 1.791509 1.797447 0.000000 5.713064 5.349460 2.337821 5.480590 3.975529 6.734036 3.749803 3.445624 2.164143 4.737376 2.719642 7.193173 7.757928 4.068291 4.493330 3.890097 1.092174 3.440227 2.182338 6.807523 4.409819 8.231199 6.656375 7.318724 8.752470 7.665592 7.874154 5.167432 3.992104 3.804117 5.519876 4.711759 4.256305 0.000000 2.880845 5.338809 6.086613 5.369875 6.226605 6.736453 7.587823 3.453589 3.927644 4.705551 5.425368 7.625839 6.899937 8.256371 8.176934 2.171596 3.441891 1.093649 2.188331 7.164817 7.895300 8.653649 7.718005 7.430273 7.994083 6.484257 6.653278 9.341668 8.042506 8.141688 9.270255 7.915341 8.049650 4.356526 0.000000 4.946463 6.120280 4.776402 6.210661 5.848479 7.622345 6.245769 3.944925 3.446215 5.458761 4.706492 8.275965 8.240877 6.554162 6.898424 3.421028 2.177099 2.172387 1.094434 7.904833 6.814146 9.361858 8.024643 8.177888 9.331148 7.981482 8.128602 7.656263 6.349267 6.212538 7.963160 6.951884 6.573115 2.524374 2.518588 0.000000 C14H17ClO4 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 0 267.60039999999987 AuxInfo=1/0/N:14,15,12,13,19,17,18,7,6,9,16,8,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36ClOOO1O1CCC3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;;s8;s2s4s8;s3s5s9;s6;s6;s7;s7;s1s8;s9;s16;s17s18;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4248292 0.2405528 0.1675433 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= 58419 LenC2= 10199 LenP2D= 32007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.98D-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= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1303.05149695524 -1302.83884706906 0.212649886180 -1303.21933331076 -0.380486241703 -1303.36229426974 -0.142960958983 -1303.49825897836 -0.135964708618 -1303.51258917088 -0.014330192522 -1303.51412554171 -0.001536370828 -1303.51453531214 -0.000409770426 -1303.51457805611 -0.000042743968 -1303.51458449603 -0.000006439926 -1303.51472045544 -0.000135959403 -1303.51472046592 -0.000000010479 -1303.51472062297 -0.000000157052 -1303.51472077746 -0.000000154489 -1303.51472079986 -0.000000022401 -1303.51472080215 -0.000000002290 -1303.51472080246 -0.000000000306 -1303.51472080246 -0.000000000003 -1303.51472080 18 1.298153248519e+03 -6.233848809508e+03 2.046788808593e+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=371605155. 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= 1.18D-14 1.00D-09 XBig12= 3.44D+02 8.03D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.41D+02 4.76D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.07D-01 1.48D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.73D-04 1.43D-03. 71 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.24D-08 1.81D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.20D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.38D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.755 0.770 196.571 4.616 -10.604 115.567 368.873 -7.342 348.114 18.902 -44.834 217.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2679.200S 2018-01-19T10:36:21.000+01:00 -100.71110 -18.80944 -18.79563 -18.76636 -18.75463 -10.03769 -10.03045 -9.98366 -9.97021 -9.95526 -9.95173 -9.94912 -9.93784 -9.93303 -9.92973 -9.89880 -9.89625 -9.88528 -9.88292 -9.19005 -7.01596 -7.00201 -7.00166 -1.01232 -0.99977 -0.93503 -0.92401 -0.82742 -0.77721 -0.73483 -0.72715 -0.70847 -0.68809 -0.63473 -0.62150 -0.61975 -0.59063 -0.56189 -0.54707 -0.50716 -0.50023 -0.48280 -0.46561 -0.44715 -0.43313 -0.42146 -0.41571 -0.40443 -0.40207 -0.40091 -0.39623 -0.38219 -0.37520 -0.36273 -0.35929 -0.35524 -0.35331 -0.35036 -0.34698 -0.34079 -0.33443 -0.32614 -0.32338 -0.31085 -0.30809 -0.29907 -0.29569 -0.28248 -0.27535 -0.26287 -0.25599 -0.24562 -0.23636 -0.23447 -0.21981 -0.09922 -0.06222 -0.04054 -0.02456 -0.00946 0.05118 0.06550 0.07873 0.09231 0.09536 0.10451 0.10669 0.11013 0.11918 0.12303 0.12526 0.13514 0.14176 0.14787 0.15327 0.15472 0.16295 0.17230 0.17489 0.17978 0.18096 0.18304 0.18656 0.19433 0.19653 0.20365 0.20620 0.21615 0.22270 0.24075 0.25017 0.25302 0.26225 0.26434 0.27036 0.27554 0.27929 0.28231 0.28620 0.28771 0.29466 0.30543 0.32034 0.32329 0.33145 0.33195 0.33470 0.34271 0.34328 0.34925 0.36319 0.36774 0.37335 0.37864 0.37939 0.38343 0.38921 0.39772 0.40789 0.41592 0.42630 0.43817 0.45112 0.46662 0.47406 0.48814 0.50065 0.51227 0.51663 0.53359 0.53978 0.55526 0.57247 0.57612 0.59728 0.61040 0.64921 0.66608 0.67197 0.71175 0.72438 0.73524 0.74701 0.76327 0.77855 0.78156 0.82359 0.83106 0.83488 0.85528 0.85734 0.88338 0.90363 0.90927 0.92877 0.93865 0.94938 0.96119 0.97304 0.98275 0.98762 1.01062 1.02309 1.03513 1.03911 1.05923 1.06653 1.09008 1.10356 1.10731 1.11707 1.12101 1.12808 1.14201 1.14753 1.18267 1.20136 1.22683 1.24993 1.26051 1.27344 1.27798 1.30356 1.35396 1.44609 1.70126 1.71422 1.76464 1.81171 5.88267 5.90798 5.93223 8.85062 22.25911 22.47547 22.48525 22.49597 22.53491 22.56778 22.59064 22.61697 22.62395 22.63349 22.63775 22.65265 22.68861 22.77633 41.51921 41.53749 41.55028 41.57099 217.75755 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 Cl O O O O 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 -0.029894 -0.252447 -0.299895 -0.213847 -0.248685 0.053731 0.041811 0.371443 0.071584 0.143245 0.197995 -0.689599 -0.682947 -0.685522 -0.682098 -0.283625 -0.342380 -0.229156 -0.211369 0.239076 0.237023 0.205238 0.240272 0.220869 0.208913 0.256398 0.220693 0.212078 0.235409 0.221183 0.215349 0.253482 0.220444 0.280692 0.263138 0.241398 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 Cl O O O O C C C C C C C C C C C C C C -0.029894 -0.252447 -0.299895 -0.213847 -0.248685 0.292807 0.278834 0.371443 0.071584 0.143245 0.197995 -0.023220 0.003057 -0.016853 0.007177 -0.283625 -0.061688 0.033982 0.030029 0.00000 -1.32150608e+00 2.30501418e-01 -9.90064365e-01 2.23754533e+02 7.70192186e-01 1.96570752e+02 4.61576528e+00 -1.06039424e+01 1.15566982e+02 -6.3532 -5.0578 -0.0010 0.0007 0.0013 6.6929 13.2258 34.0072 39.2210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8140 33.9640 39.2092 40.8909 65.4578 73.6684 89.9712 101.1215 138.3493 158.0581 180.2242 187.8175 188.3970 195.3905 209.6253 227.7696 241.9998 248.1586 263.7963 318.9207 344.5278 375.0069 385.7781 394.6736 404.6793 412.0638 441.2344 456.2087 493.8183 521.3252 562.0880 666.4101 689.9998 692.5797 702.8271 740.1315 781.8153 784.7817 809.7550 813.2609 841.5457 901.5941 905.6273 926.6550 928.1059 929.7519 942.9441 943.8026 992.2475 1028.7356 1074.8270 1091.5593 1100.8964 1108.2252 1151.3556 1156.9369 1157.9031 1181.8223 1183.3178 1196.2856 1232.8765 1245.9318 1325.6698 1327.6469 1333.0797 1336.0462 1370.3984 1381.4974 1382.3559 1395.7244 1397.8256 1422.7678 1443.0815 1456.5166 1456.7813 1465.6080 1466.1936 1471.4765 1471.9990 1486.4438 1488.1518 1563.5679 1594.0651 1612.2485 1623.9637 2989.2051 2990.7110 2992.4048 2993.6391 3030.5420 3032.1813 3084.0032 3085.8984 3092.4892 3094.2065 3099.2848 3100.5651 3104.8796 3106.1403 3151.2484 3173.7733 3189.3048 3.6166 2.9941 3.3950 5.0506 4.8126 5.2593 4.4303 5.5755 8.1393 6.6005 4.0575 4.3349 1.0380 1.0311 2.5232 1.7872 1.7016 1.8542 3.9782 4.0893 3.1661 3.5088 6.3784 4.5523 4.1452 4.0577 3.0248 2.7832 5.2407 5.0596 3.7039 6.7880 8.4780 7.8180 8.3516 2.9755 4.2706 2.5322 3.8675 3.1129 6.0953 2.6509 2.9086 1.2099 1.2107 1.3812 1.3778 1.3738 1.3489 6.9832 4.3519 2.4852 1.7675 1.8081 1.7109 2.0360 2.0416 1.9363 1.9525 1.4827 3.5709 2.3839 1.3545 1.5118 1.4431 1.3286 11.2002 1.2633 1.2617 1.2280 1.2294 2.4799 3.2069 1.0525 1.0530 1.0476 1.0469 1.0497 1.0510 1.0483 1.0485 7.4397 7.9713 10.5480 12.0251 1.0356 1.0356 1.0359 1.0360 1.0866 1.0868 1.0994 1.0995 1.0985 1.0986 1.1006 1.1007 1.1007 1.1006 1.0880 1.0945 1.0969 0.0003 0.0020 0.0031 0.0050 0.0121 0.0168 0.0211 0.0336 0.0918 0.0972 0.0776 0.0901 0.0217 0.0232 0.0653 0.0546 0.0587 0.0673 0.1631 0.2451 0.2214 0.2907 0.5593 0.4178 0.4000 0.4059 0.3470 0.3413 0.7530 0.8102 0.6895 1.7761 2.3782 2.2094 2.4306 0.9604 1.5380 0.9189 1.4941 1.2130 2.5433 1.2696 1.4055 0.6121 0.6144 0.7035 0.7218 0.7210 0.7825 4.3543 2.9622 1.7447 1.2621 1.3084 1.3363 1.6056 1.6128 1.5934 1.6108 1.2502 3.1979 2.1803 1.4025 1.5700 1.5110 1.3973 12.3928 1.4206 1.4205 1.4094 1.4153 2.9577 3.9347 1.3156 1.3166 1.3258 1.3260 1.3391 1.3417 1.3646 1.3681 10.7161 11.9342 16.1542 18.6850 5.4521 5.4575 5.4652 5.4703 5.8795 5.8873 6.1608 6.1688 6.1899 6.1972 6.2290 6.2344 6.2518 6.2563 6.3656 6.4957 6.5734 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