Gaussian 09 GINC-KIMIK2123 CBGUSER 000119529 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.21240319999987 0 1 AuxInfo=1/0/N:13,12,21,20,17,16,11,18,10,14,15,5,4,9,19,6,3,8,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s6;s7;s8;s9;s14;s1s15s18;s16;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32395.inp" -scrdir="/scratch/" chk=000119529.chk nprocshared=8 mem=28GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119529 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 19 12 12 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 18.9984033 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 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 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 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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 19 3 4 8 5 10 6 12 7 13 7 14 15 9 16 11 17 11 22 23 24 25 26 27 28 29 18 30 19 31 20 32 21 33 19 34 21 35 36 1.3395 1.4165 1.4185 1.441 1.406 1.3976 1.408 1.5019 1.4014 1.5068 1.4064 1.4058 1.4054 1.4194 1.4177 1.3965 1.4054 1.3908 1.0849 1.0886 1.0959 1.0959 1.0834 1.091 1.0946 1.0944 1.3952 1.0791 1.3947 1.0837 1.3977 1.0694 1.3913 1.0886 1.3908 1.0863 1.386 1.0865 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 11 3 3 11 9 9 10 4 4 4 24 24 25 5 5 5 27 27 28 6 6 18 7 7 19 8 8 20 9 9 21 14 14 19 1 1 15 16 16 21 17 17 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 8 8 5 10 10 6 12 12 7 13 13 7 14 14 6 15 15 9 16 16 11 17 17 11 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 19 34 34 15 18 18 21 35 35 20 36 36 116.638 119.1838 124.1782 120.6622 119.9392 119.3986 122.9243 123.3469 113.7288 121.6973 119.6283 118.6744 119.1706 121.6594 119.17 118.9077 121.6301 119.4622 119.2167 124.2016 116.5818 119.9151 120.644 119.4409 120.9366 123.7545 115.2805 120.8087 120.6652 118.5248 109.0475 109.0694 121.4959 115.392 100.932 100.989 114.7127 110.2445 112.1863 108.7843 101.0381 109.4561 120.8042 127.1945 112.0013 120.7053 124.0306 115.2377 122.2129 128.3621 109.425 121.0222 120.545 118.4328 119.9476 120.1643 119.8882 120.0393 120.0501 119.9106 119.9844 120.1267 119.8889 119.5547 120.1737 120.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 3 7 7 7 4 4 14 14 4 4 7 7 5 5 6 6 2 2 16 16 2 2 9 9 8 8 17 17 8 8 11 11 3 3 22 22 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 14 14 34 34 16 16 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 7 7 7 7 13 13 13 13 13 13 7 7 7 7 14 14 14 14 15 15 15 15 9 9 9 9 16 16 16 16 11 11 11 11 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 5 10 5 10 6 12 6 12 9 16 9 16 7 13 7 13 11 22 11 22 7 14 7 14 24 25 26 24 25 26 6 15 6 15 27 28 29 27 28 29 5 15 5 15 18 30 18 30 19 31 19 31 11 17 11 17 20 32 20 32 10 23 10 23 21 33 21 33 9 23 9 23 19 34 19 34 1 18 1 18 21 35 21 35 20 36 20 36 1 15 1 15 17 36 17 36 0.0089 -179.9911 179.9956 -0.0044 -0.014 179.987 -179.9999 0.0011 0.0045 -179.9958 179.99 -0.0103 -0.0047 179.9997 179.9953 -0.0003 0.0047 -177.9619 -179.9953 2.0381 0.0144 -179.9951 -179.9865 0.004 -63.3584 63.464 -179.8991 116.6425 -116.5351 0.1019 0.0047 180.0 -179.9997 -0.0043 153.1914 -83.61 38.6532 -26.8044 96.3942 -141.3426 -0.0092 179.9954 -180.0 0.0046 -179.9809 0.0381 0.0097 -179.9713 180.0 -1.959 -0.0047 178.0363 -0.0047 -179.9952 179.9956 0.0051 179.9951 -0.0567 -0.0052 179.943 0.0049 179.5853 179.9956 -0.4241 -0.005 179.9925 -179.9956 0.0019 -0.0049 -179.5941 178.1254 -1.4637 -0.024 179.9937 179.9597 -0.0226 -179.9654 -0.0095 1.8294 -178.2147 0.0051 179.9821 -179.9518 0.0252 0.0048 179.9973 -179.9928 -0.0002 179.9796 0.0237 -0.038 -179.9939 -0.0047 -179.9973 -179.9818 0.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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= 12246 NPrTT= 63321 LenC2= 10905 LenP2D= 35887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.32D-05 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00506 0.00931 0.01200 0.01594 0.01604 0.01860 0.01923 0.01953 0.01988 0.02023 0.02035 0.02050 0.02070 0.02079 0.02085 0.02100 0.02116 0.02139 0.02152 0.02170 0.02176 0.02191 0.02195 0.02207 0.02222 0.02243 0.02346 0.05241 0.06500 0.06985 0.07167 0.07475 0.13192 0.15244 0.15710 0.15801 0.15969 0.15985 0.15993 0.15997 0.16002 0.16029 0.16049 0.16100 0.16127 0.16263 0.16863 0.20005 0.21791 0.22248 0.22478 0.22770 0.24114 0.24228 0.24394 0.24645 0.24838 0.24921 0.25218 0.28291 0.31144 0.31997 0.32571 0.33672 0.34093 0.34289 0.34386 0.34951 0.34974 0.35018 0.35136 0.35150 0.35225 0.35326 0.35342 0.35496 0.35837 0.36039 0.37119 0.37548 0.38408 0.39957 0.40316 0.40917 0.41917 0.42561 0.42984 0.44162 0.44815 0.45123 0.45664 0.45770 0.45849 0.46281 0.46970 0.47078 0.47660 0.49321 0.60020 0.74261 0.80962 RFO step: Lambda=-2.35497850D-08. 1 2 0.00065452 0.00000019 0.00000015 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.66893 2.76522 2.69314 2.79799 2.68982 2.74755 2.71953 2.88193 2.70694 2.87628 2.75855 2.72417 2.72329 2.72667 2.70306 2.73369 2.69506 2.59989 2.06506 2.07205 2.07877 2.09425 2.08620 2.07598 2.09002 2.09080 2.63132 2.06451 2.61353 2.06244 2.65638 2.06114 2.64875 2.07233 2.68442 2.06639 2.68306 2.07038 2.06971 2.06641 2.05568 2.16090 2.12651 2.06983 2.08567 2.08013 2.14596 2.05356 2.07628 2.08531 2.12154 2.11197 2.10603 2.06497 2.08016 2.13589 2.06657 2.08710 2.15720 2.03611 2.08522 2.10344 2.09236 2.13173 2.07192 2.07924 2.10804 2.06810 2.10517 1.94362 1.98132 1.91719 1.88128 1.86693 1.86847 1.96807 1.94750 1.93933 1.87094 1.86109 1.87162 2.13535 2.08357 2.06370 2.09229 2.12299 2.06784 2.12824 2.09238 2.06109 2.11298 2.06988 2.09988 2.05542 2.13352 2.09418 2.07714 2.05440 2.15163 2.10325 2.08601 2.09381 2.07627 2.10514 2.10110 0.18438 -2.90500 -2.97777 0.21604 -0.22974 2.81936 2.93374 -0.30035 -0.25040 2.80846 2.86943 -0.35489 -0.00457 -3.13565 3.08434 -0.04674 -0.03973 3.07566 -3.13036 -0.01496 0.10564 -3.01334 -2.94833 0.21587 -0.32896 1.79810 -2.39394 2.72146 -1.43467 0.65648 -0.12353 3.05471 3.00732 -0.09762 -3.13458 -1.02768 1.06022 0.01780 2.12471 -2.07058 0.07534 -3.10144 -3.08834 0.01806 3.10123 -0.00365 -0.01835 -3.12323 3.09644 -0.05726 -0.00877 3.12072 0.10825 -3.10412 -2.95625 0.11457 3.12905 -0.07203 -0.09304 2.98906 0.07435 -3.13255 -2.99692 0.07936 -0.05370 3.11982 3.01683 -0.09284 -0.11006 3.09823 3.05784 -0.01705 0.00841 -3.12124 3.11368 -0.01597 3.13399 -0.00136 0.00412 -3.13124 0.00863 3.13377 -3.07449 0.05064 -0.03426 -3.13672 3.07486 -0.02761 -3.13365 0.00178 -0.00372 3.13171 0.05710 -3.12353 -3.06796 0.03460 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 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0.00010 0.00008 0.00005 -0.00020 -0.00012 -0.00039 -0.00031 -0.00007 -0.00002 -0.00005 0.00013 0.00018 0.00015 0.00009 0.00008 0.00009 0.00008 0.00037 0.00024 0.00024 0.00037 0.00023 0.00024 0.00008 0.00009 0.00000 0.00001 -0.00004 -0.00015 0.00004 -0.00007 0.00000 0.00006 -0.00001 0.00005 0.00013 0.00012 0.00006 0.00005 -0.00010 -0.00010 -0.00003 -0.00003 -0.00008 -0.00013 -0.00007 -0.00012 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 0.00000 -0.00003 0.00002 -0.00009 -0.00014 0.00002 -0.00004 0.00001 -0.00004 -0.00006 -0.00010 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00004 0.00009 0.00010 0.00014 0.00003 0.00001 0.00003 0.00001 0.00011 -0.00001 0.00000 0.00006 0.00002 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00005 0.00000 -0.00007 -0.00004 -0.00001 0.00000 0.00001 -0.00007 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00005 0.00003 -0.00008 0.00002 -0.00005 0.00003 -0.00004 0.00000 0.00003 0.00004 0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00004 0.00004 0.00008 -0.00012 0.00002 0.00006 -0.00009 0.00009 0.00000 -0.00006 0.00005 -0.00002 -0.00007 0.00005 -0.00013 0.00018 -0.00014 0.00002 0.00001 0.00002 0.00004 -0.00005 0.00000 0.00007 -0.00007 0.00001 0.00006 -0.00007 0.00000 0.00005 -0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00010 -0.00003 -0.00013 0.00030 0.00040 0.00034 0.00044 -0.00003 -0.00004 -0.00007 -0.00007 -0.00043 -0.00051 -0.00032 -0.00041 0.00022 0.00014 0.00012 0.00004 -0.00020 -0.00024 -0.00030 -0.00034 0.00018 0.00031 0.00018 0.00029 0.00042 0.00029 0.00052 0.00069 0.00061 0.00078 0.00111 0.00087 0.00092 0.00102 0.00078 0.00083 -0.00022 -0.00038 -0.00018 -0.00035 0.00032 0.00019 0.00029 0.00015 0.00002 0.00028 0.00019 0.00045 0.00012 0.00007 0.00012 0.00008 -0.00006 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 0.00001 0.00000 -0.00005 -0.00001 -0.00010 -0.00006 -0.00013 -0.00013 -0.00006 -0.00006 -0.00006 -0.00005 0.00008 0.00008 0.00016 0.00004 -0.00009 -0.00021 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00023 -0.00011 -0.00024 -0.00012 0.00001 -0.00003 0.00003 -0.00001 2.66904 2.76520 2.69315 2.79805 2.68984 2.74749 2.71955 2.88193 2.70693 2.87629 2.75855 2.72415 2.72333 2.72671 2.70305 2.73362 2.69502 2.59989 2.06506 2.07205 2.07870 2.09427 2.08623 2.07598 2.09001 2.09078 2.63133 2.06450 2.61352 2.06242 2.65639 2.06113 2.64876 2.07233 2.68435 2.06638 2.68301 2.07038 2.06971 2.06642 2.05568 2.16089 2.12650 2.06981 2.08571 2.08018 2.14599 2.05348 2.07630 2.08526 2.12157 2.11194 2.10603 2.06500 2.08020 2.13590 2.06651 2.08710 2.15722 2.03609 2.08518 2.10343 2.09241 2.13177 2.07200 2.07912 2.10807 2.06817 2.10508 1.94371 1.98131 1.91714 1.88133 1.86691 1.86841 1.96812 1.94737 1.93951 1.87080 1.86111 1.87164 2.13536 2.08361 2.06365 2.09229 2.12306 2.06777 2.12825 2.09244 2.06102 2.11298 2.06992 2.09983 2.05538 2.13353 2.09422 2.07709 2.05440 2.15168 2.10324 2.08601 2.09382 2.07629 2.10510 2.10112 0.18438 -2.90510 -2.97780 0.21591 -0.22943 2.81976 2.93408 -0.29991 -0.25043 2.80842 2.86937 -0.35496 -0.00500 -3.13616 3.08402 -0.04715 -0.03951 3.07580 -3.13024 -0.01492 0.10545 -3.01358 -2.94863 0.21553 -0.32878 1.79841 -2.39376 2.72174 -1.43425 0.65677 -0.12301 3.05541 3.00793 -0.09684 -3.13347 -1.02681 1.06114 0.01883 2.12549 -2.06975 0.07512 -3.10182 -3.08852 0.01772 3.10155 -0.00346 -0.01807 -3.12308 3.09646 -0.05697 -0.00858 3.12117 0.10836 -3.10405 -2.95613 0.11464 3.12900 -0.07208 -0.09310 2.98901 0.07431 -3.13260 -2.99691 0.07936 -0.05375 3.11981 3.01673 -0.09290 -0.11019 3.09810 3.05778 -0.01711 0.00835 -3.12130 3.11376 -0.01588 3.13415 -0.00132 0.00403 -3.13144 0.00865 3.13377 -3.07448 0.05063 -0.03426 -3.13668 3.07482 -0.02760 -3.13388 0.00167 -0.00395 3.13160 0.05712 -3.12356 -3.06792 0.03459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.003951 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.761205e-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 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 19 3 4 8 5 10 6 12 7 13 7 14 15 9 16 11 17 11 22 23 24 25 26 27 28 29 18 30 19 31 20 32 21 33 19 34 21 35 36 1.4123 1.4633 1.4252 1.4806 1.4234 1.4539 1.4391 1.5251 1.4325 1.5221 1.4598 1.4416 1.4411 1.4429 1.4304 1.4466 1.4262 1.3758 1.0928 1.0965 1.1 1.1082 1.104 1.0986 1.106 1.1064 1.3924 1.0925 1.383 1.0914 1.4057 1.0907 1.4017 1.0966 1.4205 1.0935 1.4198 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 11 3 3 11 9 9 10 4 4 4 24 24 25 5 5 5 27 27 28 6 6 18 7 7 19 8 8 20 9 9 21 14 14 19 1 1 15 16 16 21 17 17 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 8 8 5 10 10 6 12 12 7 13 13 7 14 14 6 15 15 9 16 16 11 17 17 11 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 21 33 33 19 34 34 15 18 18 21 35 35 20 36 36 118.3964 117.7816 123.8107 121.8401 118.5927 119.5002 119.1826 122.9542 117.6604 118.9621 119.4797 121.5553 121.0072 120.6666 118.314 119.1845 122.3776 118.4056 119.5823 123.5985 116.6603 119.4741 120.5181 119.8836 122.1392 118.7125 119.1316 120.7821 118.4936 120.6171 111.3615 113.521 109.8472 107.7894 106.967 107.0557 112.7624 111.5837 111.1153 107.1971 106.6325 107.2362 122.3464 119.38 118.2413 119.8794 121.6384 118.4787 121.9392 119.8847 118.0915 121.065 118.5953 120.3142 117.7669 122.2418 119.9878 119.0112 117.7085 123.2794 120.5076 119.5193 119.9664 118.9615 120.6159 120.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 2 6 6 6 3 3 13 13 3 3 3 7 7 7 4 4 14 14 4 4 7 7 5 5 6 6 2 2 16 16 2 2 9 9 8 8 17 17 8 8 11 11 3 3 22 22 6 6 30 30 7 7 31 31 8 8 32 32 9 9 33 33 14 14 34 34 16 16 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 12 12 7 7 7 7 13 13 13 13 13 13 7 7 7 7 14 14 14 14 15 15 15 15 9 9 9 9 16 16 16 16 11 11 11 11 17 17 17 17 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 5 10 5 10 6 12 6 12 9 16 9 16 7 13 7 13 11 22 11 22 7 14 7 14 24 25 26 24 25 26 6 15 6 15 27 28 29 27 28 29 5 15 5 15 18 30 18 30 19 31 19 31 11 17 11 17 20 32 20 32 10 23 10 23 21 33 21 33 9 23 9 23 19 34 19 34 1 18 1 18 21 35 21 35 20 36 20 36 1 15 1 15 17 36 17 10.5641 -166.4441 -170.6135 12.3783 -13.1629 161.5374 168.0911 -17.2086 -14.3468 160.9132 164.4064 -20.3336 -0.262 -179.6597 176.7198 -2.678 -2.2763 176.2225 -179.3562 -0.8574 6.0529 -172.6518 -168.927 12.3683 -18.8482 103.0234 -137.1627 155.928 -82.2004 37.6134 -7.0779 175.0222 172.3068 -5.593 -179.5985 -58.8815 60.7461 1.0199 121.7369 -118.6355 4.3169 -177.6994 -176.9486 1.035 177.6873 -0.209 -1.0516 -178.948 177.4128 -3.2805 -0.5027 178.804 6.2021 -177.853 -169.3807 6.5642 179.2816 -4.1269 -5.3307 171.2608 4.26 -179.4819 -171.711 4.5471 -3.077 178.7526 172.8514 -5.3191 -6.3058 177.5157 175.2014 -0.9771 0.4817 -178.8341 178.4009 -0.9149 179.5644 -0.0781 0.2359 -179.4066 0.4947 179.5515 -176.1554 2.9014 -1.9628 -179.7209 176.1764 -1.5818 -179.5448 0.1021 -0.2129 179.434 3.2717 -178.9648 -175.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.21240319999987 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AuxInfo=1/0/N:13,12,21,20,17,16,11,18,10,14,15,5,4,9,19,6,3,8,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s6;s7;s8;s9;s14;s1s15s18;s16;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.504406 0.000000 6.174397 1.463290 0.000000 5.676244 1.425151 2.481086 0.000000 4.926335 2.522868 1.423392 2.901172 0.000000 4.237989 2.470256 2.837931 1.439112 2.494415 0.000000 3.732925 2.889013 2.460203 2.523163 1.432451 1.459764 0.000000 7.954359 1.480631 2.520554 2.563529 3.839126 3.850188 4.357817 0.000000 8.910005 2.526570 2.892832 3.841232 4.314608 4.994942 5.194733 1.442890 0.000000 7.411025 2.508299 1.453942 3.789605 2.485594 4.286419 3.790086 2.863049 2.454104 0.000000 8.637865 2.889039 2.476906 4.296157 3.756537 5.140541 4.935726 2.495723 1.446608 1.375805 0.000000 6.513880 2.592564 3.889167 1.525050 4.404524 2.536637 3.887383 3.101830 4.479999 5.049947 5.272630 0.000000 5.231232 3.906978 2.544612 4.419127 1.522064 3.902680 2.578871 5.057557 5.199832 2.889630 4.263327 5.912871 0.000000 3.686910 3.791928 4.279096 2.503080 3.797552 1.441569 2.491030 5.047948 6.303037 5.727406 6.557065 2.897920 5.064231 0.000000 2.408746 4.325788 3.797897 3.819113 2.517847 2.491819 1.441103 5.789922 6.606401 5.002814 6.243574 5.022208 3.004254 2.829145 0.000000 8.647767 2.565590 3.839036 3.093752 5.043717 4.479948 5.297344 1.430397 2.445427 4.272861 3.768969 2.999571 6.357967 5.405273 6.681745 0.000000 10.292665 3.837698 4.315902 5.038325 5.735685 6.295075 6.595479 2.491150 1.426167 3.742414 2.486457 5.395466 6.569220 7.532624 8.012548 2.813033 0.000000 2.424529 4.948662 5.141647 3.788917 4.312576 2.482932 2.881085 6.294155 7.474092 6.564200 7.556763 4.286781 5.283396 1.392436 2.467127 6.736719 8.762234 0.000000 1.412338 5.120867 4.903575 4.264354 3.767438 2.825808 2.444446 6.566009 7.562676 6.216805 7.379782 5.145820 4.383985 2.408276 1.383019 7.251086 8.932609 1.420532 0.000000 10.049117 3.853091 4.983174 4.487958 6.283789 5.883538 6.659874 2.479803 2.825470 5.105604 4.264775 4.252042 7.497924 6.790435 8.056469 1.405698 2.430598 8.130686 8.654364 0.000000 10.812587 4.363311 5.188468 5.308279 6.588484 6.676671 7.231270 2.883210 2.462035 4.904479 3.773746 5.311760 7.602625 7.750916 8.657883 2.453207 1.401660 9.058943 9.423280 1.419812 0.000000 7.492638 3.493579 2.198800 4.660936 2.694529 4.911641 4.119581 3.955178 3.439860 1.092781 2.133266 6.000153 2.472479 6.326252 5.114736 5.360450 4.611143 6.988588 6.430089 6.158818 5.858466 0.000000 9.560056 3.984229 3.472615 5.386586 4.636693 6.205557 5.905730 3.479648 2.192795 2.152140 1.096480 6.326642 4.876152 7.629584 7.152853 4.631272 2.695516 8.595749 8.345572 4.877827 4.091513 2.466302 0.000000 7.517792 2.730574 4.107361 2.181283 4.896599 3.433170 4.646934 2.754227 4.012253 5.023136 4.975538 1.100036 6.360990 3.956769 5.889370 2.481124 4.734174 5.339272 6.135495 3.545630 4.551347 6.035885 5.956047 0.000000 6.751225 3.245298 4.576864 2.214257 5.058288 3.041561 4.433560 3.583969 5.017975 5.752782 5.929567 1.108227 6.579252 3.114170 5.461855 3.118343 5.810147 4.446270 5.436311 4.282704 5.521737 6.722965 6.986534 1.784140 0.000000 6.214844 3.389046 4.499314 2.165119 4.781240 2.683347 4.061026 4.064804 5.371071 5.711603 6.046388 1.103970 6.234840 2.637376 5.000917 4.048282 6.316000 3.926629 4.919009 5.243815 6.268511 6.579219 7.085934 1.771329 1.778931 0.000000 4.485442 4.715518 3.475860 4.968368 2.194858 4.152605 2.704795 5.980117 6.243317 3.980503 5.355877 6.429499 1.098559 5.075807 2.556630 7.217455 7.629202 4.998701 3.880689 8.422969 8.617233 3.548355 5.971354 7.005015 7.052792 6.622836 0.000000 5.918511 4.256472 2.861739 4.966812 2.185954 4.587127 3.323093 5.212598 5.185710 2.869855 4.158324 6.486237 1.105989 5.788459 3.754529 6.498713 6.469719 6.033211 5.124688 7.538568 7.543695 2.293750 4.646039 6.893585 7.056145 6.949897 1.774400 0.000000 5.933705 4.254612 2.867217 4.871499 2.180396 4.501713 3.300472 5.289552 5.235241 2.852509 4.146273 6.289907 1.106403 5.689844 3.776206 6.669002 6.556953 5.964672 5.108226 7.731057 7.692391 2.229808 4.608681 6.600945 7.083521 6.551451 1.768265 1.781155 0.000000 4.559187 4.138450 4.923480 2.726583 4.682717 2.194755 3.483195 5.180153 6.536933 6.347585 7.005389 2.508905 6.038299 1.092490 3.921277 5.262322 7.642822 2.138237 3.396433 6.581854 7.672129 7.061814 8.093665 3.572025 2.501824 2.094998 6.127638 6.736123 6.620839 0.000000 2.603044 5.011314 4.202684 4.730013 2.795454 3.497306 2.217654 6.442449 7.084822 5.189437 6.517712 6.023492 2.687676 3.919227 1.091397 7.448028 8.500965 3.436143 2.131519 8.785197 9.267170 5.071780 7.322129 6.835272 6.489275 6.038764 1.899580 3.356890 3.459628 5.010914 0.000000 8.212992 2.809029 4.208595 2.828832 5.205155 4.135555 5.164814 2.188694 3.440743 4.934348 4.658042 2.414992 6.627658 4.819533 6.458272 1.090708 3.900441 6.159377 6.836165 2.146986 3.426504 6.008076 5.595381 2.125775 2.210179 3.478083 7.371064 6.837258 7.054500 4.524746 7.320790 0.000000 11.046615 4.700579 4.925822 5.980144 6.313762 7.169254 7.320087 3.473873 2.175693 4.057962 2.689571 6.423513 6.942962 8.463188 8.707559 3.909096 1.096627 9.649064 9.716537 3.430741 2.172308 4.734929 2.432157 5.755301 6.885611 7.307750 8.032953 6.755262 6.815561 8.637324 9.096560 4.995636 0.000000 2.641247 5.928785 6.213816 4.682614 5.405706 3.483889 3.974028 7.215761 8.452556 7.644200 8.606119 4.925393 6.342787 2.181560 3.443069 7.527406 9.701356 1.093488 2.183206 8.896742 9.907415 8.081433 9.655482 5.987222 4.946400 4.433591 5.989290 7.088010 7.015231 2.493085 4.311694 6.849310 10.621358 0.000000 10.649020 4.730284 5.951614 5.147429 7.192891 6.525068 7.432530 3.463933 3.920075 6.169192 5.356751 4.653851 8.464720 7.266158 8.789093 2.166559 3.424420 8.616152 9.266210 1.095600 2.184072 7.228105 5.952602 3.953198 4.468588 5.603050 9.350119 8.512662 8.748114 6.913997 9.575657 2.459607 4.339222 9.289547 0.000000 11.902128 5.458334 6.254631 6.380465 7.661292 7.759951 8.325572 3.978294 3.456687 5.872393 4.656629 6.289248 8.629576 8.805097 9.751126 3.445233 2.174363 10.124831 10.512524 2.188262 1.095242 6.770954 4.786813 5.473684 6.440756 7.223886 9.659931 8.525116 8.685018 8.678227 10.351382 4.326089 2.513097 10.953070 2.521244 0.000000 0.7200632 0.1865785 0.1505543 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= 231 231 231 231 231 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 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= 12246 NPrTT= 63321 LenC2= 10863 LenP2D= 35610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -869.509230075842 -869.622632513684 -0.113402437842 -869.783360604053 -0.160728090369 -869.797073007788 -0.013712403736 -869.814668056387 -0.017595048598 -869.817626878710 -0.002958822323 -869.817936034688 -0.000309155978 -869.817959470994 -0.000023436306 -869.817966411574 -0.000006940579 -869.817936922585 0.000029488988 -869.817936978061 -0.000000055476 -869.817937164551 -0.000000186490 -869.817937294107 -0.000000129556 -869.817937313656 -0.000000019549 -869.817937314854 -0.000000001198 -869.817937314928 -0.000000000073 -869.817937314993 -0.000000000065 -869.817937314986 0.000000000007 -869.817937315 18 8.670072917979e+02 -5.091775620816e+03 1.821943173484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 3758096384 MDV= 3339703943 LenX= 3339703943 LenY= 3339645902 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.33697660e-01 2.15309885e-01 -2.24671037e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 6 6 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 -0.049769692 -0.010296599 -0.000254992 -0.012681865 0.026824847 -0.000275150 -0.027694549 -0.003697506 0.000416973 0.001338242 0.023185596 0.000278581 -0.005288714 -0.022076943 0.004121102 0.014592458 0.011541429 -0.000274294 -0.004604535 -0.017192137 0.000163751 0.000243112 0.019655658 0.000049682 0.014757696 0.011183875 0.000542513 0.047292850 -0.023884840 -0.002320117 -0.028814912 -0.033069269 -0.000257731 0.012560297 0.009973796 0.000085570 0.001922147 -0.006751677 0.008056203 -0.038801901 0.007379547 -0.000023683 -0.036221417 0.001935739 -0.002060359 0.020802976 0.011206667 -0.000063962 0.014524960 0.001847904 -0.000015551 0.003249725 0.021871412 0.000270851 0.052817366 -0.014782358 0.000386653 -0.005735231 0.005666597 -0.000020171 0.019163685 -0.012274600 -0.000002346 -0.007514837 -0.002218265 0.000497614 0.005419972 -0.001992114 0.000034073 0.013650667 0.003330622 -0.001412336 0.013629661 0.003358988 0.001360339 -0.018745877 -0.005719854 -0.000029558 -0.009070174 0.004673257 -0.002306966 -0.000660296 -0.006571499 -0.005681790 0.008624233 -0.003829961 -0.001657275 0.010251483 0.003697877 0.000000689 0.002150451 -0.006927336 0.000355403 -0.015078934 0.000026253 0.000003617 0.000306255 -0.006436196 0.000005691 -0.004558195 0.004104225 0.000017687 0.000735245 0.006175698 0.000011992 0.007207649 0.000081169 -0.000002702 0.052817366 0.014034645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.858840321903 -869.858854270715 -0.000013948812 -869.858854246594 0.000000024121 -869.858854290742 -0.000000044148 -869.858854295534 -0.000000004792 -869.858854296703 -0.000000001169 -869.858854296698 0.000000000005 -869.858854296731 -0.000000000034 -869.858854296759 -0.000000000028 -869.858854297 9 8.653742444954e+02 -5.038104101092e+03 1.796043486810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 3758096384 MDV= 3339703943 LenX= 3339703943 LenY= 3339645902 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.270186 -9.987891 -9.927087 -9.923831 -9.923585 -9.923437 -9.921867 -9.921067 -9.919632 -9.919347 -9.918756 -9.917346 -9.913830 -9.910281 -9.909720 -9.909308 -9.909258 -9.908203 -9.907295 -9.897537 -9.896627 -1.097636 -0.811941 -0.792512 -0.762801 -0.739479 -0.727388 -0.696112 -0.685655 -0.662247 -0.657765 -0.657012 -0.600406 -0.587990 -0.572165 -0.554505 -0.544625 -0.515534 -0.503371 -0.479146 -0.460548 -0.459175 -0.441523 -0.429237 -0.423379 -0.404208 -0.400414 -0.394702 -0.391794 -0.387403 -0.380907 -0.373661 -0.368152 -0.365313 -0.362355 -0.353887 -0.346556 -0.343525 -0.337301 -0.327354 -0.320794 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0.690825 0.709326 0.716489 0.734927 0.789773 0.802354 0.826062 0.828971 0.868003 0.893746 0.897425 0.909398 0.922784 0.939977 0.942702 0.950039 0.957373 0.966370 0.978519 0.995501 0.999370 1.002417 1.009557 1.026607 1.050158 1.080793 1.087269 1.102070 1.121230 1.128586 1.154139 1.156583 1.173105 1.192970 1.203168 1.226126 1.228729 1.253180 1.262449 1.280904 1.286957 1.317958 1.353112 1.387528 1.398954 1.444494 1.461357 1.498094 1.936860 22.254135 22.414351 22.472483 22.521370 22.554895 22.572306 22.586311 22.619398 22.629644 22.640773 22.652594 22.681156 22.690615 22.707520 22.743129 22.765741 22.773953 22.788274 22.803094 22.841699 52.995340 37.167976 15.956732 15.953535 15.954539 15.953660 15.953842 15.953158 15.954284 15.953249 15.953242 15.953804 15.954100 15.952642 15.955190 15.955400 15.953262 15.954380 15.953926 15.953427 15.955295 15.955148 3.672528 1.471068 1.503981 1.539681 1.519513 1.543798 1.648953 1.619575 1.703289 1.574451 1.499840 1.525181 1.546220 1.621160 1.494253 1.517009 1.473850 1.579636 1.563012 1.227462 1.735916 1.338667 1.408903 1.555456 1.182904 1.302562 1.270082 1.450348 1.622962 1.485613 1.106313 1.485442 1.349362 1.456958 1.127589 1.496496 1.183265 1.230653 1.417106 1.423210 2.149474 1.721867 1.501910 1.476757 1.548139 1.212430 1.136617 1.404166 1.181078 1.314388 1.315238 1.399177 1.462474 1.461792 1.532317 1.512625 1.572314 2.451026 1.715896 1.153868 1.373683 1.329567 1.213974 1.562914 1.234830 1.219257 1.302559 1.287838 1.102048 1.172724 1.115885 1.323787 1.280372 1.282824 1.154602 1.264327 1.185999 1.273467 1.277907 1.457322 1.579139 1.124316 1.319078 1.430419 1.310991 1.426536 1.323383 1.339824 1.552726 1.573945 1.525422 1.330800 1.578032 1.543191 1.871452 1.475948 1.501320 1.448949 1.546430 1.736422 1.771765 1.658783 1.652608 1.429844 1.597542 1.633923 1.926926 1.768459 1.995472 1.745199 2.006369 2.033471 1.497178 1.710063 1.799195 1.989053 1.910683 1.656287 1.876008 1.937215 1.882326 2.260491 1.831369 2.039667 2.148887 1.838106 1.950994 1.773290 1.722097 2.053544 2.383322 2.168632 2.098841 1.765846 2.119525 2.397991 2.079600 1.937673 2.259125 2.079033 2.276395 2.367172 2.436983 2.195895 2.920733 2.951577 2.378914 2.333365 2.807930 2.396107 2.490447 2.696571 2.079121 2.100424 2.230052 2.335753 2.317955 2.550498 2.633833 3.236690 3.001012 2.936322 2.793143 2.950585 2.813442 2.912539 2.794286 2.872390 2.869631 2.932400 2.909418 2.879761 2.989349 2.720508 2.567166 2.861763 2.635281 2.612804 2.965987 2.993010 2.650374 2.989535 2.665455 2.826732 3.045573 3.067669 2.776989 3.172375 3.137390 3.206203 2.808824 2.820555 2.797006 2.852946 2.842962 2.833859 2.887633 6.420179 57.411727 57.404871 57.407824 57.406380 57.401045 57.402107 57.411630 57.408230 57.399302 57.408553 57.396296 57.400437 57.406464 57.406584 57.401949 57.387567 57.399063 57.379396 57.400402 57.384612 135.434732 8.653742444954D+02 PT8598.300S 2017-08-25T16:24:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F C C 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 -0.169191 0.122083 0.393207 0.167638 -0.106876 0.280395 0.383306 0.158356 0.489478 -0.485598 -0.575721 -0.934933 -0.837505 -0.388323 -0.632864 -0.309788 -0.473789 -0.471526 0.294390 -0.334401 -0.246480 0.247306 0.242687 0.242598 0.242407 0.265916 0.240525 0.244853 0.234209 0.235002 0.259502 0.255608 0.245490 0.254915 0.232959 0.234164 0.00000 -9.92344 -9.92187 -9.92107 -9.91963 -9.91935 -9.91876 -9.91735 -9.91383 -9.91028 -9.90972 -9.90931 -9.90926 -9.90820 -9.90730 -9.89754 -9.89663 -1.09764 -0.81194 -0.79251 -0.76280 -0.73948 -0.72739 -0.69611 -0.68566 -0.66225 -0.65776 -0.65701 -0.60041 -0.58799 -0.57217 -0.55450 -0.54462 -0.51553 -0.50337 -0.47915 -0.46055 -0.45918 -0.44152 -0.42924 -0.42338 -0.40421 -0.40041 -0.39470 -0.39179 -0.38740 -0.38091 -0.37366 -0.36815 -0.36531 -0.36235 -0.35389 -0.34656 -0.34352 -0.33730 -0.32735 -0.32079 -0.31986 -0.30361 -0.30098 -0.28953 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.27019 -9.98789 -9.92709 -9.92383 -9.92358 -9.92344 -9.92187 -9.92107 -9.91963 -9.91935 -9.91876 -9.91735 -9.91383 -9.91028 -9.90972 -9.90931 -9.90926 -9.90820 -9.90730 -9.89754 -9.89663 -1.09764 -0.81194 -0.79251 -0.76280 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0.49605 0.90889 0.91498 0.77980 -0.09976 -0.29471 0.21014 1.17435 0.81374 0.74764 0.49703 0.90404 0.91089 0.78363 -0.09860 -0.05168 0.18293 1.17435 0.81380 0.75418 0.45396 0.92386 0.91210 0.77245 -0.19474 -0.22079 0.19554 1.17435 0.81394 0.74880 0.57826 0.92990 0.93163 0.76060 0.08096 0.16119 0.25267 1.17437 0.81394 0.74965 0.57850 0.94359 0.91345 0.75991 0.22113 0.10643 0.24676 1.17418 0.81423 0.71950 0.75665 0.94592 0.87587 0.91269 0.28696 0.16587 0.22589 1.17416 0.81426 0.71957 0.73853 0.93598 0.87813 0.92460 0.26000 0.16587 0.21818 1.17437 0.81397 0.75156 0.56019 0.91616 0.94169 0.75748 0.02907 0.16070 0.25555 1.17428 0.81400 0.74489 0.56399 0.91112 0.93950 0.79767 0.18252 0.23794 0.25749 1.17437 0.81395 0.75260 0.55319 0.93346 0.91074 0.77275 0.06355 0.15826 0.22902 1.17438 0.81398 0.75126 0.56950 0.91790 0.92876 0.76775 0.10117 0.17902 0.24707 1.17434 0.81408 0.74824 0.56626 0.93955 0.90975 0.78397 0.13034 0.11343 0.24814 1.17452 0.81391 0.77819 0.33734 0.68960 0.96394 0.83393 0.01452 -0.12015 0.19245 1.17440 0.81412 0.75309 0.53497 0.91945 0.91758 0.77101 0.00445 0.13784 0.23908 1.17440 0.81413 0.75354 0.54175 0.93944 0.90490 0.76348 0.14154 -0.00610 0.22554 0.51907 0.22864 0.51589 0.24866 0.51104 0.21241 0.50820 0.26672 0.51141 0.24913 0.51635 0.24449 0.50813 0.25201 0.50784 0.25368 0.51842 0.22651 0.51273 0.23152 0.52066 0.21582 0.51642 0.24182 0.51018 0.23414 0.51629 0.25505 0.51601 0.25296 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 F C C 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 -0.208353 0.143856 0.304056 0.022770 -0.021667 0.251129 0.347885 0.136023 0.415295 -0.432291 -0.507720 -0.877764 -0.829277 -0.360736 -0.623389 -0.361876 -0.450790 -0.428111 0.321772 -0.265991 -0.252627 0.252292 0.235450 0.276555 0.225085 0.239457 0.239160 0.239858 0.238478 0.255075 0.255754 0.263525 0.241759 0.255675 0.228658 0.231023 0.00000 9.80270491e-01 1.11800931e-01 1.15027646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4916 0.2842 0.2924 2.5247 -126.3637 -102.2456 -127.8276 -1.4060 -1.8839 -1.4598 -7.5514 16.5667 -9.0153 -1.4060 -1.8839 -1.4598 156.7930 -7.1041 13.6079 -10.1173 6.0199 9.7490 -9.8226 -1.3402 2.3382 -10.6020 -6969.7367 -1887.0229 -225.4069 -67.8989 -123.2837 -33.1864 -2.0727 -40.0002 26.5869 -1284.8353 -1248.1580 -386.4206 -31.2321 -22.0778 6.1218 0 -869.8588543 3.88E-9 1.247E-5 -5.6142988,12.3169386,-6.7026399,-1.0452966,-1.400624,-1.0853343 C01 [X(C20H15F1)] 0.9802705 0.1118009 0.1150276 @ -0.000032750 -0.000012136 0.000001696 -0.000023464 -0.000010701 -0.000013347 0.000015811 -0.000021646 0.000021548 0.000006939 -0.000023534 0.000013517 -0.000008133 0.000010954 -0.000009069 -0.000021955 0.000015517 0.000000982 0.000026245 -0.000003827 -0.000001424 0.000009697 0.000007601 0.000002402 0.000020625 -0.000028104 0.000003075 -0.000009200 0.000030269 -0.000003889 0.000003767 0.000027829 -0.000004611 0.000030474 -0.000000448 -0.000019393 0.000009856 0.000000710 0.000028555 0.000007495 -0.000010806 -0.000003274 -0.000010757 -0.000006922 0.000001368 0.000001644 0.000001175 -0.000001938 -0.000019110 -0.000002231 0.000002067 -0.000011592 -0.000011936 0.000006360 0.000042523 0.000021859 0.000003172 0.000003300 -0.000003075 0.000000118 -0.000013812 0.000017495 -0.000006854 0.000012245 -0.000004383 -0.000002280 -0.000002564 -0.000005143 0.000000175 -0.000016243 0.000005231 -0.000013185 -0.000013047 0.000008099 -0.000003804 -0.000016127 -0.000002550 0.000008719 0.000004283 -0.000006582 -0.000005333 -0.000001488 -0.000002453 -0.000003388 0.000001154 -0.000003824 -0.000005287 -0.000000954 0.000000918 0.000001398 -0.000002917 0.000005305 0.000009226 0.000004333 0.000002285 0.000002800 0.000005799 0.000006035 -0.000002283 0.000000255 -0.000004579 0.000000587 -0.000002732 0.000003276 -0.000004444 0.000000402 0.000000321 -0.000003962 259.21240319999987 AuxInfo=1/0/N:13,12,21,20,17,16,11,18,10,14,15,5,4,9,19,6,3,8,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s6;s7;s8;s9;s14;s1s15s18;s16;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000119529 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H15F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 259.21240319999987 0 1 AuxInfo=1/0/N:13,12,21,20,17,16,11,18,10,14,15,5,4,9,19,6,3,8,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s6;s7;s8;s9;s14;s1s15s18;s16;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20372.inp" -scrdir="/scratch/" chk=000119529-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 000119529 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 19 12 12 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 18.9984033 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 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 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 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| 0.000048 0.000015 0.003074 0.000727 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.101956e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1506.8274995026 240 564 240 72 72 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 0 259.21240319999987 AuxInfo=1/0/N:13,12,21,20,17,16,11,18,10,14,15,5,4,9,19,6,3,8,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s6;s7;s8;s9;s14;s1s15s18;s16;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.504406 0.000000 6.174398 1.463290 0.000000 5.676244 1.425151 2.481086 0.000000 4.926336 2.522868 1.423392 2.901171 0.000000 4.237990 2.470257 2.837932 1.439112 2.494415 0.000000 3.732925 2.889014 2.460203 2.523163 1.432451 1.459764 0.000000 7.954359 1.480631 2.520554 2.563529 3.839126 3.850188 4.357817 0.000000 8.910006 2.526570 2.892832 3.841232 4.314608 4.994942 5.194733 1.442891 0.000000 7.411026 2.508299 1.453942 3.789605 2.485594 4.286419 3.790086 2.863050 2.454105 0.000000 8.637865 2.889039 2.476906 4.296158 3.756537 5.140541 4.935727 2.495724 1.446608 1.375805 0.000000 6.513880 2.592564 3.889167 1.525050 4.404523 2.536637 3.887382 3.101829 4.479999 5.049947 5.272631 0.000000 5.231231 3.906978 2.544612 4.419126 1.522064 3.902680 2.578870 5.057557 5.199832 2.889631 4.263328 5.912871 0.000000 3.686911 3.791929 4.279097 2.503080 3.797552 1.441569 2.491030 5.047948 6.303037 5.727406 6.557065 2.897919 5.064231 0.000000 2.408747 4.325788 3.797897 3.819113 2.517847 2.491819 1.441102 5.789921 6.606401 5.002814 6.243574 5.022207 3.004253 2.829145 0.000000 8.647767 2.565590 3.839036 3.093752 5.043717 4.479948 5.297344 1.430397 2.445427 4.272861 3.768970 2.999571 6.357967 5.405273 6.681745 0.000000 10.292665 3.837697 4.315901 5.038324 5.735684 6.295075 6.595479 2.491150 1.426166 3.742413 2.486457 5.395466 6.569220 7.532623 8.012547 2.813033 0.000000 2.424529 4.948662 5.141648 3.788917 4.312576 2.482932 2.881085 6.294154 7.474092 6.564201 7.556763 4.286780 5.283395 1.392437 2.467127 6.736719 8.762233 0.000000 1.412339 5.120867 4.903576 4.264354 3.767438 2.825809 2.444446 6.566009 7.562676 6.216805 7.379782 5.145820 4.383985 2.408276 1.383020 7.251086 8.932609 1.420532 0.000000 10.049117 3.853090 4.983174 4.487958 6.283789 5.883538 6.659875 2.479803 2.825470 5.105604 4.264775 4.252042 7.497924 6.790435 8.056469 1.405698 2.430598 8.130686 8.654364 0.000000 10.812587 4.363310 5.188468 5.308278 6.588483 6.676670 7.231270 2.883210 2.462034 4.904479 3.773747 5.311760 7.602625 7.750916 8.657882 2.453207 1.401660 9.058943 9.423280 1.419811 0.000000 7.492638 3.493579 2.198800 4.660936 2.694529 4.911641 4.119581 3.955179 3.439861 1.092781 2.133266 6.000153 2.472479 6.326252 5.114735 5.360451 4.611143 6.988588 6.430089 6.158818 5.858466 0.000000 9.560057 3.984229 3.472615 5.386586 4.636693 6.205558 5.905730 3.479649 2.192795 2.152140 1.096480 6.326643 4.876153 7.629585 7.152853 4.631273 2.695516 8.595749 8.345573 4.877827 4.091513 2.466303 0.000000 7.517793 2.730574 4.107362 2.181284 4.896600 3.433170 4.646935 2.754227 4.012253 5.023137 4.975539 1.100036 6.360991 3.956769 5.889371 2.481123 4.734173 5.339272 6.135496 3.545630 4.551347 6.035886 5.956048 0.000000 6.751225 3.245298 4.576864 2.214258 5.058288 3.041561 4.433560 3.583968 5.017974 5.752783 5.929568 1.108228 6.579252 3.114169 5.461854 3.118343 5.810147 4.446270 5.436311 4.282704 5.521737 6.722966 6.986535 1.784140 0.000000 6.214845 3.389046 4.499315 2.165119 4.781240 2.683347 4.061027 4.064804 5.371071 5.711604 6.046388 1.103970 6.234840 2.637376 5.000917 4.048282 6.315999 3.926629 4.919009 5.243815 6.268511 6.579219 7.085934 1.771329 1.778931 0.000000 4.485442 4.715518 3.475860 4.968368 2.194858 4.152605 2.704795 5.980117 6.243318 3.980503 5.355877 6.429498 1.098559 5.075807 2.556629 7.217455 7.629202 4.998701 3.880689 8.422968 8.617233 3.548354 5.971355 7.005015 7.052792 6.622836 0.000000 5.918511 4.256473 2.861740 4.966812 2.185955 4.587127 3.323093 5.212598 5.185710 2.869856 4.158324 6.486237 1.105990 5.788459 3.754529 6.498714 6.469719 6.033211 5.124688 7.538568 7.543696 2.293750 4.646039 6.893586 7.056145 6.949898 1.774400 0.000000 5.933705 4.254611 2.867217 4.871499 2.180395 4.501713 3.300472 5.289552 5.235242 2.852509 4.146273 6.289906 1.106403 5.689844 3.776205 6.669002 6.556953 5.964672 5.108225 7.731056 7.692391 2.229807 4.608682 6.600945 7.083520 6.551451 1.768264 1.781156 0.000000 4.559187 4.138450 4.923480 2.726582 4.682717 2.194754 3.483195 5.180152 6.536933 6.347585 7.005389 2.508904 6.038298 1.092489 3.921277 5.262321 7.642821 2.138237 3.396433 6.581854 7.672128 7.061814 8.093665 3.572025 2.501823 2.094998 6.127638 6.736122 6.620838 0.000000 2.603044 5.011315 4.202685 4.730013 2.795455 3.497307 2.217654 6.442449 7.084822 5.189437 6.517713 6.023492 2.687676 3.919228 1.091398 7.448029 8.500965 3.436143 2.131519 8.785197 9.267170 5.071780 7.322129 6.835273 6.489276 6.038765 1.899580 3.356890 3.459628 5.010914 0.000000 8.212993 2.809029 4.208595 2.828832 5.205155 4.135555 5.164815 2.188694 3.440742 4.934348 4.658042 2.414993 6.627658 4.819533 6.458272 1.090707 3.900441 6.159377 6.836165 2.146985 3.426504 6.008077 5.595381 2.125775 2.210179 3.478084 7.371064 6.837258 7.054500 4.524746 7.320790 0.000000 11.046615 4.700578 4.925822 5.980143 6.313762 7.169254 7.320087 3.473873 2.175693 4.057961 2.689570 6.423512 6.942962 8.463187 8.707558 3.909096 1.096627 9.649064 9.716537 3.430740 2.172308 4.734929 2.432157 5.755301 6.885611 7.307750 8.032953 6.755262 6.815561 8.637323 9.096560 4.995636 0.000000 2.641247 5.928785 6.213817 4.682614 5.405707 3.483889 3.974029 7.215761 8.452556 7.644200 8.606120 4.925393 6.342786 2.181560 3.443070 7.527406 9.701356 1.093488 2.183206 8.896742 9.907414 8.081433 9.655483 5.987222 4.946399 4.433591 5.989290 7.088011 7.015231 2.493085 4.311695 6.849311 10.621358 0.000000 10.649021 4.730284 5.951614 5.147430 7.192891 6.525068 7.432530 3.463933 3.920075 6.169193 5.356751 4.653851 8.464721 7.266158 8.789093 2.166559 3.424420 8.616152 9.266211 1.095601 2.184072 7.228106 5.952602 3.953198 4.468588 5.603050 9.350119 8.512663 8.748114 6.913997 9.575657 2.459607 4.339222 9.289547 0.000000 11.902129 5.458334 6.254631 6.380466 7.661291 7.759951 8.325572 3.978294 3.456687 5.872392 4.656629 6.289249 8.629576 8.805097 9.751125 3.445233 2.174363 10.124831 10.512524 2.188262 1.095242 6.770954 4.786813 5.473684 6.440756 7.223886 9.659931 8.525117 8.685017 8.678227 10.351382 4.326089 2.513097 10.953071 2.521244 0.000000 C20H15F 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 0 259.21240319999987 AuxInfo=1/0/N:13,12,21,20,17,16,11,18,10,14,15,5,4,9,19,6,3,8,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36FC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s3;s9s10;s4;s5;s6;s7;s8;s9;s14;s1s15s18;s16;s17s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7200632 0.1865785 0.1505543 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= 12246 NPrTT= 63321 LenC2= 10863 LenP2D= 35610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 232 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -869.587653886587 -869.687888931134 -0.100235044547 -869.836016052080 -0.148127120946 -869.846172949856 -0.010156897776 -869.856809729095 -0.010636779239 -869.858639301749 -0.001829572654 -869.858833723129 -0.000194421380 -869.858847411319 -0.000013688191 -869.858851093582 -0.000003682263 -869.858854268379 -0.000003174797 -869.858854279824 -0.000000011445 -869.858854437269 -0.000000157444 -869.858854561934 -0.000000124665 -869.858854573572 -0.000000011638 -869.858854574216 -0.000000000644 -869.858854574301 -0.000000000085 -869.858854574324 -0.000000000024 -869.858854574318 0.000000000006 -869.858854574 18 8.653742274857e+02 -5.038104015438e+03 1.796043433876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207020. 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= 28920 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= 1.21D-14 1.00D-09 XBig12= 1.56D+03 2.29D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.06D+02 2.52D+00. 108 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.70D+00 9.56D-02. 108 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 8.46D-04 1.84D-03. 76 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.63D-07 2.74D-05. 14 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.09D-11 2.60D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 6.52D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.876 -2.781 239.522 0.660 4.207 94.986 880.147 -7.122 540.526 -6.567 12.960 156.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3364S 2017-08-25T16:39:07.000+02:00 -24.27019 -9.98789 -9.92709 -9.92383 -9.92358 -9.92344 -9.92187 -9.92107 -9.91963 -9.91935 -9.91876 -9.91735 -9.91383 -9.91028 -9.90972 -9.90931 -9.90926 -9.90820 -9.90730 -9.89754 -9.89663 -1.09764 -0.81194 -0.79251 -0.76280 -0.73948 -0.72739 -0.69611 -0.68566 -0.66225 -0.65776 -0.65701 -0.60041 -0.58799 -0.57217 -0.55450 -0.54463 -0.51553 -0.50337 -0.47915 -0.46055 -0.45918 -0.44152 -0.42924 -0.42338 -0.40421 -0.40041 -0.39470 -0.39179 -0.38740 -0.38091 -0.37366 -0.36815 -0.36531 -0.36235 -0.35389 -0.34656 -0.34352 -0.33730 -0.32735 -0.32079 -0.31986 -0.30361 -0.30098 -0.28953 -0.28445 -0.26842 -0.25663 -0.23735 -0.22921 -0.20252 -0.17918 -0.09323 -0.06808 -0.04355 -0.02659 -0.00645 0.01122 0.04998 0.05855 0.08392 0.08428 0.09985 0.10656 0.10790 0.11537 0.11803 0.12584 0.12901 0.12997 0.13921 0.14188 0.14822 0.15806 0.16033 0.16798 0.17736 0.17884 0.18230 0.18775 0.19753 0.21568 0.21756 0.22693 0.23141 0.23490 0.23988 0.24175 0.25402 0.26273 0.26848 0.27099 0.27646 0.28414 0.28791 0.29246 0.30076 0.30470 0.30828 0.31590 0.32669 0.33210 0.33373 0.34228 0.34368 0.35054 0.35062 0.35746 0.36015 0.36792 0.37089 0.37756 0.37972 0.38471 0.38855 0.39276 0.39745 0.40132 0.40278 0.40477 0.40904 0.42005 0.42653 0.43247 0.43555 0.44002 0.45062 0.45186 0.47246 0.47843 0.48913 0.49881 0.50732 0.51049 0.51608 0.53124 0.54424 0.54910 0.55892 0.57559 0.58718 0.59657 0.59709 0.61049 0.61933 0.63430 0.65070 0.66009 0.66745 0.68017 0.69082 0.70933 0.71649 0.73493 0.78978 0.80235 0.82606 0.82897 0.86800 0.89374 0.89742 0.90940 0.92278 0.93998 0.94270 0.95004 0.95737 0.96637 0.97852 0.99550 0.99937 1.00242 1.00956 1.02661 1.05016 1.08079 1.08725 1.10207 1.12123 1.12859 1.15412 1.15658 1.17312 1.19297 1.20316 1.22614 1.22873 1.25318 1.26247 1.28091 1.28695 1.31796 1.35311 1.38752 1.39895 1.44450 1.46135 1.49809 1.93686 22.25413 22.41435 22.47248 22.52137 22.55489 22.57231 22.58631 22.61940 22.62964 22.64077 22.65259 22.68116 22.69061 22.70752 22.74313 22.76574 22.77395 22.78827 22.80309 22.84170 52.99534 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 F C C 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 -0.208351 0.143888 0.304019 0.022795 -0.021705 0.251129 0.347875 0.136027 0.415247 -0.432261 -0.507717 -0.877779 -0.829289 -0.360727 -0.623388 -0.361878 -0.450773 -0.428116 0.321772 -0.265987 -0.252624 0.252293 0.235450 0.276554 0.225088 0.239465 0.239168 0.239865 0.238483 0.255077 0.255761 0.263528 0.241759 0.255677 0.228654 0.231022 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 F C C C C C C C C C C C C C C C C C C C C -0.208351 0.143888 0.304019 0.022795 -0.021705 0.251129 0.347875 0.136027 0.415247 -0.179968 -0.272267 -0.136673 -0.111773 -0.105650 -0.367626 -0.098350 -0.209014 -0.172439 0.321772 -0.037333 -0.021602 0.00000 -9.82764687e-01 -1.04418597e-01 1.00079390e-01 4.06876015e+02 -2.78149239e+00 2.39521901e+02 6.59731083e-01 4.20661254e+00 9.49863253e+01 -10.3413 -2.6514 -0.0007 -0.0004 -0.0003 2.4658 42.1405 61.5415 98.9094 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 42.1123 61.5399 98.9054 116.9671 144.6860 149.6813 183.2175 221.2959 227.8403 257.1986 284.2622 303.6867 317.9235 346.3262 376.7739 393.5100 404.7694 421.5866 447.9653 453.2037 475.8469 489.2137 521.1686 535.9507 544.0343 580.2758 605.4290 623.2171 632.0723 653.0616 688.2344 696.5477 744.8437 760.9990 765.4091 771.4012 802.5697 815.1822 838.7730 848.2737 866.2429 886.6509 903.9292 946.1960 951.3873 959.3560 979.8881 990.3898 1005.8970 1033.8629 1035.7708 1045.2016 1056.8320 1063.4049 1079.3499 1113.8562 1148.1664 1163.6375 1174.1834 1178.9485 1232.6348 1239.4496 1266.2530 1281.3013 1307.2635 1336.1483 1349.8875 1374.4393 1389.0892 1398.2001 1404.8656 1412.6093 1420.0250 1442.2956 1453.7339 1467.0571 1482.3244 1482.5671 1499.3908 1499.8800 1512.6070 1550.0502 1565.8107 1570.5701 1612.6045 1617.5318 1633.5280 2969.3771 2983.1912 3051.6548 3053.1169 3103.1306 3119.9967 3121.2624 3126.5638 3135.1105 3158.5559 3160.5222 3171.5197 3181.5110 3185.3497 3193.4927 5.7462 3.2918 3.1717 4.1161 1.3474 3.4037 3.9955 3.8589 4.8762 3.4575 1.9133 5.0093 3.0927 4.3585 2.2425 4.2243 4.5495 3.7204 3.3782 4.1549 4.8650 5.2695 4.2765 4.2948 3.5351 3.9793 3.3283 5.4084 4.3585 5.9737 5.6742 3.2636 4.3926 1.5307 1.6958 4.1102 2.2780 1.8742 1.9568 4.7553 1.9169 1.5591 4.2842 2.6099 1.3379 1.3669 1.3731 1.3576 3.3490 1.5641 1.5789 2.3140 1.9858 2.3392 2.3882 2.0831 1.4977 2.4400 1.3546 1.1013 1.9353 1.7332 1.6857 1.8963 3.2054 3.8572 3.3213 3.9585 8.0280 1.2648 1.1969 3.0034 2.9390 4.8360 2.2917 1.6149 1.0852 1.1825 1.2576 2.2940 1.6577 5.6130 5.5115 8.4775 6.1263 6.6509 6.8741 1.0440 1.0419 1.0975 1.0921 1.0966 1.0928 1.0872 1.0887 1.0902 1.0983 1.0869 1.0942 1.0964 1.0914 1.0929 0.0060 0.0073 0.0183 0.0332 0.0166 0.0449 0.0790 0.1113 0.1491 0.1348 0.0911 0.2722 0.1842 0.3080 0.1876 0.3854 0.4392 0.3896 0.3994 0.5028 0.6490 0.7430 0.6844 0.7269 0.6165 0.7895 0.7188 1.2376 1.0259 1.5011 1.5835 0.9329 1.4358 0.5223 0.5853 1.4410 0.8645 0.7338 0.8111 2.0161 0.8475 0.7221 2.0625 1.3767 0.7135 0.7412 0.7768 0.7846 1.9965 0.9850 0.9980 1.4894 1.3068 1.5585 1.6393 1.5227 1.1633 1.9466 1.1004 0.9019 1.7325 1.5688 1.5925 1.8343 3.2274 4.0572 3.5657 4.4059 9.1268 1.4568 1.3918 3.5311 3.4918 5.9272 2.8535 2.0478 1.4048 1.5314 1.6658 3.0406 2.2347 7.9458 7.9616 12.3206 9.3866 10.2526 10.8073 5.4237 5.4631 6.0216 5.9980 6.2217 6.2673 6.2405 6.2701 6.3132 6.4556 6.3965 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