Gaussian 09 GINC-KIMIK2069 CBGUSER 000174709 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.13980959999986 0 1 AuxInfo=1/0/N:13,17,8,15,16,11,10,9,18,12,7,14,19,1,2,3,6,5,4/E:(14,15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35FFFOO1NC3CCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s8;s4s5s9;s11;s12s15;s12;s4;s1s2s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6446.inp" -scrdir="/scratch/" chk=000174709.chk nprocshared=4 mem=3800MB #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 000174709 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 19 19 19 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 18 18 18 19 19 19 14 18 14 7 8 9 10 11 13 20 21 14 22 23 12 24 15 25 16 17 26 27 28 16 29 30 31 32 33 19 34 35 1.3511 1.3498 1.3498 1.3665 1.4313 1.2236 1.4028 1.4648 1.4418 1.3987 1.3987 1.5166 1.0956 1.0979 1.5064 1.095 1.0974 1.3948 1.0854 1.3949 1.0842 1.3948 1.4911 1.0956 1.0933 1.0948 1.3949 1.0862 1.0868 1.0954 1.0953 1.0946 1.5066 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 6 6 10 6 6 6 13 13 20 6 6 6 14 14 22 7 7 12 7 7 15 10 10 16 8 8 8 26 26 27 4 4 5 11 11 16 12 12 15 12 12 12 31 31 32 4 4 4 19 19 34 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 9 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 12 24 24 15 25 25 16 17 17 26 27 28 27 28 28 5 9 9 16 29 29 15 30 30 31 32 33 32 33 33 19 34 35 34 35 35 2 3 18 3 18 18 115.5132 119.8743 121.4894 118.6334 120.2927 120.2535 119.4538 110.1421 112.5995 109.4546 112.1374 108.0465 104.1825 109.7253 112.6606 110.1195 110.8986 107.1134 106.1226 120.2716 122.4785 117.2492 120.272 123.6285 116.0993 120.0065 120.0252 119.9683 110.8101 112.9613 110.0276 107.3721 107.7655 107.7066 125.8307 108.795 125.3743 120.0 120.0522 119.9478 119.9962 120.7896 119.2142 110.7671 111.5757 110.0829 107.0516 108.9068 108.3538 109.0776 109.4282 109.4657 109.774 109.7673 109.3141 107.7418 107.7013 110.6111 108.0897 111.276 111.2683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 7 7 25 25 10 10 17 17 10 10 10 16 16 16 11 11 29 29 4 4 4 34 34 34 35 35 35 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 18 18 18 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 19 5 9 19 34 35 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 12 24 12 24 15 25 15 25 26 27 28 26 27 28 26 27 28 4 5 4 5 4 5 16 17 16 17 16 29 16 29 15 30 15 30 31 32 33 31 32 33 12 30 12 30 1 2 3 1 2 3 1 2 3 -0.0064 -179.9954 -179.9937 59.9026 -59.8755 179.4537 -0.6364 0.089 179.9989 -80.8986 45.0764 160.4482 98.4841 -135.5409 -20.169 -79.6577 44.4222 162.6791 100.97 -134.9502 -16.6932 179.9266 0.255 0.016 -179.6556 -179.9258 -0.0695 -0.0152 179.8411 -58.6477 61.878 -177.7235 175.1166 -64.3578 56.0408 60.865 -178.6094 -58.2108 179.8699 -0.1191 54.7691 -125.22 -60.6087 119.4022 -0.0124 179.9853 179.676 -0.3263 0.0107 179.9945 -179.8561 0.1277 0.0077 179.9046 -179.9899 -0.093 41.7143 160.8704 -78.7912 -138.288 -19.132 101.2064 -0.0069 -179.9054 -179.9907 0.1108 -59.5518 -179.2765 60.1168 60.3386 -59.3861 -179.9928 -179.484 60.7913 -59.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9193 LenP2D= 29440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00092 0.00202 0.00300 0.00388 0.00475 0.00737 0.00919 0.01537 0.01856 0.01970 0.02080 0.02134 0.02150 0.02159 0.02265 0.02296 0.02505 0.02588 0.03723 0.04353 0.05256 0.05478 0.05621 0.05664 0.05719 0.05912 0.06568 0.06815 0.07065 0.08154 0.08797 0.09788 0.10276 0.11015 0.13042 0.13597 0.13870 0.15305 0.15806 0.15922 0.15986 0.16005 0.16039 0.16044 0.16122 0.16135 0.16246 0.19930 0.21799 0.21917 0.22333 0.22904 0.23463 0.23562 0.23863 0.23945 0.24819 0.25010 0.25202 0.25844 0.27479 0.27591 0.30869 0.31473 0.32815 0.33366 0.33934 0.34006 0.34018 0.34157 0.34168 0.34182 0.34255 0.34280 0.34359 0.34458 0.34684 0.34942 0.35086 0.35224 0.35300 0.35549 0.35892 0.36997 0.38501 0.40513 0.41598 0.42591 0.42809 0.43912 0.45998 0.46311 0.47278 0.48971 0.50373 0.52937 0.54865 0.91348 RFO step: Lambda=-8.80553266D-09. 1 2 3 0.00605384 0.00006993 0.00000001 0.00006753 0.00000006 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 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 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 2.66354 2.67672 2.66492 2.68973 2.77614 2.34553 2.66814 2.79295 2.74015 2.70033 2.69821 2.92171 2.08756 2.09016 2.90865 2.08619 2.09261 2.67307 2.07108 2.66126 2.06658 2.67844 2.87367 2.08916 2.08610 2.09015 2.66887 2.07186 2.07091 2.08718 2.09299 2.08719 2.88400 2.07963 2.08693 2.03002 2.12783 2.10035 2.05052 2.11481 2.11107 2.05725 1.98294 1.90017 1.88579 1.92780 1.91648 1.84511 1.98678 1.95861 1.91388 1.89325 1.85227 1.85125 2.12570 2.10242 2.05491 2.09829 2.10686 2.07785 2.08211 2.09665 2.10405 1.93681 1.94033 1.92845 1.87989 1.88431 1.89213 2.15103 1.90206 2.22988 2.11721 2.07559 2.09029 2.08577 2.09480 2.10262 1.95003 1.93747 1.94258 1.87476 1.88491 1.87062 1.90833 1.87803 1.92916 1.90356 1.90557 1.93874 1.86672 1.86643 1.97188 1.87384 1.91500 1.96473 -0.07437 3.04615 -1.89874 2.31919 0.19943 -2.92654 0.22639 0.11089 -3.01936 -1.61621 0.53996 2.53593 1.62670 -2.50031 -0.50434 -1.44917 0.70962 2.76226 1.59278 -2.53162 -0.47898 -3.12926 0.03145 0.00133 -3.12114 3.13400 0.01345 0.00338 -3.11717 -1.04538 1.04650 -3.13497 3.09677 -1.09453 1.00718 1.06856 -3.12274 -1.02103 2.71126 -0.45262 0.51745 -2.64643 -1.46529 1.65401 -0.00092 -3.11316 3.12206 0.00981 -0.00865 -3.13580 3.11225 -0.01490 -0.00419 3.13784 3.10793 -0.03324 -0.46429 1.62802 -2.57305 2.70702 -1.48385 0.59826 0.00903 -3.13300 3.13606 -0.00597 -1.09729 3.10472 1.01916 0.95197 -1.12922 3.06841 3.07333 0.99215 -1.09341 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00014 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00003 -0.00009 0.00000 -0.00013 -0.00003 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00003 0.00009 0.00010 -0.00015 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00028 0.00025 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00010 -0.00032 0.00019 0.00010 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00005 -0.00010 -0.00013 -0.00009 -0.00049 -0.00036 -0.00048 -0.00034 0.00006 0.00007 0.00006 0.00005 0.00005 0.00005 0.00038 0.00040 0.00043 0.00039 0.00041 0.00045 0.00002 -0.00011 -0.00012 -0.00024 -0.00009 -0.00004 0.00004 0.00009 -0.00041 -0.00041 -0.00042 -0.00042 -0.00042 -0.00043 -0.00041 -0.00041 -0.00042 0.00000 -0.00004 -0.00003 -0.00006 -0.00004 -0.00008 0.00016 0.00072 0.00029 0.00084 -0.00001 0.00013 -0.00006 0.00009 -0.00013 -0.00025 -0.00070 -0.00082 -0.02286 -0.02332 -0.02316 -0.02229 -0.02275 -0.02259 0.00006 0.00018 -0.00009 0.00003 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2.77611 2.34552 2.66816 2.79296 2.74014 2.70016 2.69833 2.92171 2.08755 2.09016 2.90866 2.08620 2.09260 2.67321 2.07111 2.66114 2.06658 2.67828 2.87367 2.08916 2.08610 2.09015 2.66904 2.07186 2.07087 2.08727 2.09308 2.08702 2.88402 2.07963 2.08693 2.03000 2.12787 2.10030 2.05052 2.11487 2.11100 2.05725 1.98292 1.90019 1.88579 1.92779 1.91651 1.84511 1.98675 1.95863 1.91387 1.89324 1.85228 1.85127 2.12569 2.10247 2.05487 2.09830 2.10684 2.07785 2.08213 2.09632 2.10434 1.93683 1.94030 1.92847 1.87989 1.88431 1.89213 2.15101 1.90205 2.22990 2.11718 2.07564 2.09027 2.08577 2.09480 2.10262 1.94994 1.93747 1.94267 1.87442 1.88509 1.87079 1.90833 1.87803 1.92917 1.90357 1.90554 1.93875 1.86672 1.86644 1.97187 1.87385 1.91500 1.96472 -0.07433 3.04620 -1.89868 2.31925 0.19947 -2.92679 0.22632 0.11044 -3.01963 -1.61634 0.53983 2.53579 1.62677 -2.50025 -0.50429 -1.44871 0.71005 2.76273 1.59305 -2.53137 -0.47869 -3.12925 0.03137 0.00116 -3.12140 3.13392 0.01349 0.00348 -3.11695 -1.04562 1.04625 -3.13523 3.09653 -1.09479 1.00692 1.06832 -3.12300 -1.02129 2.71124 -0.45263 0.51744 -2.64644 -1.46533 1.65398 -0.00072 -3.11234 3.12234 0.01072 -0.00870 -3.13566 3.11208 -0.01488 -0.00433 3.13765 3.10715 -0.03406 -0.48772 1.60410 -2.59671 2.68424 -1.50713 0.57525 0.00909 -3.13289 3.13594 -0.00604 -1.09736 3.10464 1.01908 0.95189 -1.12929 3.06834 3.07326 0.99207 -1.09348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.044696 0.006054 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.102268e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 18 18 18 19 19 19 14 18 14 7 8 9 10 11 13 20 21 14 22 23 12 24 15 25 16 17 26 27 28 16 29 30 31 32 33 19 34 35 1.4095 1.4165 1.4102 1.4233 1.4691 1.2412 1.4119 1.478 1.45 1.429 1.4278 1.5461 1.1047 1.1061 1.5392 1.104 1.1074 1.4145 1.096 1.4083 1.0936 1.4174 1.5207 1.1055 1.1039 1.1061 1.4123 1.0964 1.0959 1.1045 1.1076 1.1045 1.5261 1.1005 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 6 6 10 6 6 6 13 13 20 6 6 6 14 14 22 7 7 12 7 7 15 10 10 16 8 8 8 26 26 27 4 4 5 11 11 16 12 12 15 12 12 12 31 31 32 4 4 4 19 19 34 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 9 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 12 24 24 15 25 25 16 17 17 26 27 28 27 28 28 5 9 9 16 29 29 15 30 30 31 32 33 32 33 33 19 34 35 34 35 35 2 3 18 3 18 18 116.3114 121.9158 120.3413 117.4861 121.1698 120.9555 117.8716 113.6138 108.872 108.0477 110.4549 109.8064 105.7172 113.8342 112.2201 109.6572 108.4751 106.1272 106.0688 121.7938 120.4601 117.7375 120.2232 120.7142 119.0519 119.2962 120.129 120.5532 110.9712 111.173 110.4919 107.7098 107.9629 108.4108 123.2447 108.98 127.7626 121.3074 118.9227 119.7648 119.5059 120.0231 120.471 111.7287 111.0091 111.3014 107.4158 107.9974 107.1786 109.339 107.6032 110.5329 109.0661 109.1809 111.0817 106.9553 106.9383 112.9802 107.3634 109.7212 112.5709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 7 7 25 25 10 10 17 17 10 10 10 16 16 16 11 11 29 29 4 4 4 34 34 34 35 35 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 14 14 18 18 18 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 5 9 19 34 35 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 12 24 12 24 15 25 15 25 26 27 28 26 27 28 26 27 28 4 5 4 5 4 5 16 17 16 17 16 29 16 29 15 30 15 30 31 32 33 31 32 33 12 30 12 30 1 2 3 1 2 3 1 2 -4.2613 174.5315 -108.7899 132.8798 11.4265 -167.6783 12.9711 6.3538 -172.9969 -92.6023 30.9375 145.298 93.203 -143.2572 -28.8967 -83.0313 40.6581 158.2661 91.2593 -145.0513 -27.4433 -179.2936 1.8018 0.0765 -178.8281 179.5651 0.7707 0.1937 -178.6007 -59.8958 59.96 -179.6205 177.4319 -62.7122 57.7072 61.224 -178.9201 -58.5007 155.3439 -25.9332 29.6477 -151.6294 -83.9552 94.7677 -0.0526 -178.3709 178.8806 0.5623 -0.4955 -179.6681 178.3188 -0.8537 -0.24 179.7847 178.071 -1.9043 -26.602 93.2786 -147.425 155.1011 -85.0183 34.2781 0.5173 -179.5076 179.6829 -0.342 -62.8698 177.8871 58.3936 54.5437 -64.6994 175.8071 176.089 56.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.13980959999986 AuxInfo=1/0/N:13,17,8,15,16,11,10,9,18,12,7,14,19,1,2,3,6,5,4/E:(14,15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35FFFOO1NC3CCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s8;s4s5s9;s11;s12s15;s12;s4;s1s2s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181464 0.000000 2.180931 2.185235 0.000000 2.774496 3.589735 2.790677 0.000000 4.757650 5.002855 4.771211 2.306928 0.000000 6.201223 7.113969 6.220639 3.598280 2.725137 0.000000 6.754442 7.738144 7.142924 4.378310 3.192379 1.402839 0.000000 7.241499 7.947556 6.870891 4.520991 3.536450 1.464758 2.482031 0.000000 4.868983 5.925511 4.887747 2.337264 2.429029 1.441811 2.481890 2.499679 0.000000 6.195174 7.352559 7.002449 4.253090 3.376101 2.429763 1.398686 3.767426 2.861561 0.000000 8.121646 8.994451 8.443164 5.691597 4.200888 2.429330 1.398737 2.837862 3.758451 2.415945 0.000000 7.167760 8.315122 8.194922 5.490281 4.473290 3.705351 2.422555 4.904428 4.256361 1.394825 2.789636 0.000000 8.167813 9.107131 7.821071 5.585933 4.944535 2.444522 3.189443 1.516646 3.366294 4.430510 3.290791 5.447383 0.000000 4.054281 4.716493 4.070506 1.366497 1.223550 2.411222 3.167174 3.375069 1.506355 3.279415 4.408446 4.562257 4.585905 0.000000 8.885822 9.797011 9.455685 6.667016 5.124465 3.705150 2.422669 4.232526 4.904549 2.789709 1.394899 2.415880 4.568905 5.430881 0.000000 8.465528 9.492166 9.345824 6.582047 5.238448 4.200281 2.797442 5.090640 5.103926 2.415973 2.416005 1.394809 5.504348 5.494018 1.394863 0.000000 7.069263 8.321695 8.446532 5.943970 5.259444 4.929531 3.787442 6.244365 5.161195 2.500068 4.280740 1.491104 6.792090 5.285910 3.781197 2.499339 0.000000 2.351269 2.359558 2.359480 1.431256 2.715812 4.775058 5.422698 5.640561 3.671302 5.187369 6.665340 6.272186 6.844807 2.366563 7.540463 7.369864 6.558459 0.000000 1.351102 1.349763 1.349802 2.393311 4.198373 5.987684 6.687455 6.846762 4.713918 6.350387 7.995010 7.417082 7.915341 3.656727 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0.77205 0.23658 0.88782 0.88821 0.82210 -0.12479 -0.13680 0.12205 1.17427 0.81426 0.73538 0.62070 0.94008 0.79006 0.92505 0.17918 0.08006 0.14716 1.17419 0.81414 0.73052 0.70087 0.81591 0.96388 0.91588 0.08885 0.25447 0.16162 1.17422 0.81396 0.74194 0.53909 0.92094 0.91157 0.84419 0.20967 0.11679 0.27326 1.17424 0.81410 0.74539 0.51589 0.89887 0.93870 0.83257 0.08171 0.14607 0.24976 1.17437 0.81394 0.75983 0.35776 0.91115 0.90830 0.77953 -0.18411 -0.15716 0.14898 1.17421 0.81432 0.72747 0.66876 0.91928 0.91723 0.89394 0.20402 0.20467 0.15626 1.17458 0.81391 0.81312 0.18999 0.81818 0.75750 0.89507 0.04506 0.14759 0.06229 1.17439 0.81405 0.75496 0.52023 0.91917 0.92263 0.77930 0.15687 -0.01864 0.22967 1.17431 0.81407 0.74753 0.53097 0.90686 0.92348 0.81867 0.13879 0.18864 0.22929 1.17415 0.81427 0.72562 0.71819 0.93411 0.89234 0.92902 0.24439 0.16392 0.23074 1.17423 0.81420 0.75137 0.59726 0.80743 0.97658 0.87829 0.05746 0.18599 0.09775 1.17465 0.81388 0.82869 0.19455 0.88090 0.72268 0.76681 0.09088 0.07521 0.08403 0.51906 0.24254 0.52057 0.26118 0.51167 0.20684 0.51124 0.21169 0.52382 0.24596 0.52257 0.23835 0.51433 0.26682 0.51462 0.23211 0.51434 0.27154 0.52200 0.25318 0.52120 0.24332 0.51401 0.26425 0.51458 0.25930 0.51266 0.25365 0.50917 0.22737 0.50950 0.23055 -0.3934 1.6797 -0.2827 1.7481 -120.8383 -100.4893 -115.5562 -1.0991 3.8788 0.9550 -8.5437 11.8053 -3.2616 -1.0991 3.8788 0.9550 -41.1164 -0.1901 -4.0433 -4.2312 4.2989 40.6292 23.2197 0.4037 4.6757 -4.9478 -6815.9566 -1933.7396 -438.8822 53.2763 -64.1076 20.3280 10.7270 -6.8652 7.7272 -1383.4473 -1182.4728 -409.2208 20.0250 -7.3002 0.9638 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 0 259.13980959999986 AuxInfo=1/0/N:13,17,8,15,16,11,10,9,18,12,7,14,19,1,2,3,6,5,4/E:(14,15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35FFFOO1NC3CCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s8;s4s5s9;s11;s12s15;s12;s4;s1s2s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271005 0.000000 2.265734 2.277568 0.000000 2.921199 3.687366 2.871882 0.000000 4.763518 4.617016 3.535864 2.345953 0.000000 6.367201 7.066265 5.569160 3.676115 2.950555 0.000000 7.166282 7.799707 6.601414 4.309557 3.640385 1.411921 0.000000 7.132044 7.685891 5.933893 4.675015 3.471529 1.477967 2.526727 0.000000 4.963681 5.876183 4.374769 2.412482 2.499911 1.450023 2.482840 2.503031 0.000000 6.832576 7.491978 6.660482 3.999867 3.860669 2.474657 1.428954 3.829833 2.887394 0.000000 8.574398 9.120873 7.882863 5.711808 4.751700 2.471064 1.427831 2.941231 3.794048 2.447092 0.000000 7.968644 8.549873 7.938527 5.207229 5.060437 3.774737 2.484489 5.004839 4.300140 1.414526 2.842347 0.000000 7.959692 8.797336 6.873368 5.730174 4.898041 2.530908 3.418217 1.546102 3.393944 4.737689 3.544085 5.821804 0.000000 4.139732 4.579624 3.359845 1.423344 1.241199 2.505080 3.287594 3.371602 1.539190 3.366756 4.606006 4.687874 4.591067 0.000000 9.493020 9.995800 8.975996 6.599887 5.752787 3.753674 2.458917 4.345623 4.939036 2.805123 1.408276 2.444452 4.886226 5.628505 0.000000 9.243007 9.758291 9.016752 6.405643 5.898711 4.272894 2.861027 5.211379 5.156308 2.443754 2.458629 1.417372 5.880919 5.678644 1.412308 0.000000 8.033026 8.597566 8.354762 5.533190 5.795607 5.017907 3.871359 6.353908 5.219201 2.544166 4.362683 1.520681 7.208068 5.369128 3.843426 2.552004 0.000000 2.448551 2.407159 2.443354 1.469072 2.770392 4.928489 5.495183 5.804453 3.781514 5.092385 6.845539 6.156752 6.980472 2.457182 7.657056 7.377378 6.281697 0.000000 1.409486 1.416461 1.410217 2.443813 3.725471 5.845753 6.647914 6.514132 4.573247 6.402496 8.005789 7.554545 7.540769 3.416591 8.941369 8.760600 7.722159 1.526149 0.000000 7.916868 8.235589 6.615037 5.341169 3.761324 2.112091 2.654289 1.104688 3.342894 4.007339 2.629022 4.986133 2.191924 3.955030 3.945865 4.959665 6.401634 6.344728 7.165614 0.000000 6.581140 6.996166 5.132731 4.376929 3.026787 2.102540 3.347322 1.106064 2.567373 4.486851 3.942194 5.753985 2.184653 3.080441 5.324557 6.102501 6.999585 5.355491 5.880475 1.762297 0.000000 4.872423 6.082709 4.796998 2.447453 3.299257 2.128855 2.701860 3.385383 1.103966 2.673496 4.060318 3.995335 4.026780 2.159811 5.015696 5.004506 4.722219 3.907759 4.744043 4.212396 3.612945 0.000000 4.841237 5.910730 4.089738 2.824258 3.010616 2.099787 3.370931 2.579351 1.107362 3.945012 4.535923 5.348839 3.140560 2.131254 5.784396 6.134265 6.282987 4.128091 4.561074 3.601280 2.372315 1.766845 0.000000 5.841296 6.582931 5.887719 3.095818 3.483688 2.728271 2.197927 4.185850 2.550360 1.095970 3.450110 2.155250 5.146484 2.785340 3.900624 3.423644 2.710016 4.177655 5.489803 4.550827 4.630456 2.130050 3.618047 0.000000 9.066816 9.592447 8.164865 6.277427 5.106779 2.726145 2.197654 2.611375 4.165051 3.449646 1.093588 3.935427 2.960828 5.054384 2.162151 3.438327 5.455905 7.420633 8.464162 2.113199 3.652952 4.601739 4.695107 4.374019 0.000000 7.436219 8.504720 6.502849 5.475912 5.061091 2.813776 3.863269 2.199122 3.224248 5.006771 4.267077 6.181254 1.105537 4.535887 5.586770 6.424751 7.455923 6.780023 7.187566 3.112963 2.545729 3.715350 2.693031 5.225860 3.866046 0.000000 8.653843 9.567171 7.744719 6.281931 5.543959 2.816636 3.267131 2.200448 3.872955 4.569822 3.071912 5.457279 1.103914 5.178799 4.268672 5.329772 6.883361 7.597486 8.287207 2.566512 3.108886 4.297791 3.826921 5.148309 2.436694 1.784190 0.000000 8.651186 9.366286 7.353029 6.550371 5.496980 3.477169 4.362114 2.193425 4.319257 5.732463 4.309110 6.782759 1.106060 5.360087 5.619121 6.732178 8.204408 7.709022 8.166893 2.525542 2.521302 5.048701 3.950760 6.165389 3.527495 1.788798 1.792552 0.000000 10.552157 11.014406 9.948435 7.654823 6.669413 4.631130 3.445553 4.976225 5.908573 3.901474 2.163042 3.438416 5.351266 6.625359 1.096383 2.175793 4.725225 8.700310 9.972137 4.429615 5.982690 6.036280 6.684042 4.997005 2.469609 6.148388 4.624269 5.938400 0.000000 10.143479 10.621634 10.007170 7.349598 6.886117 5.368743 3.956888 6.280130 6.225682 3.439078 3.449882 2.182714 6.903791 6.695296 2.182947 1.095877 2.762613 8.252666 9.675839 5.970293 7.179496 6.016025 7.213426 4.326854 4.337245 7.461778 6.284570 7.725991 2.512335 0.000000 7.255597 7.991738 7.822827 4.969235 5.669063 5.040089 4.112139 6.473025 4.941307 2.696701 4.882936 2.185397 7.295726 5.064580 4.608593 3.440536 1.104487 5.719022 7.094036 6.696670 7.029206 4.276174 5.954388 2.440364 5.959602 7.384042 7.055792 8.341432 5.567980 3.776982 0.000000 8.143898 8.425393 8.401224 5.688925 5.767524 5.488115 4.381550 6.770988 5.670025 3.100917 4.855873 2.178720 7.792537 5.535668 4.312721 3.049605 1.107560 6.204599 7.702457 6.714466 7.323636 5.305040 6.766921 3.186469 5.930435 8.107644 7.551128 8.737865 5.142269 3.144170 1.782932 0.000000 9.003355 9.648111 9.411824 6.567732 6.869488 5.851467 4.623391 7.146406 6.138001 3.406546 4.885946 2.180064 7.863743 6.415981 4.115640 2.730454 1.104495 7.344679 8.765896 7.162737 7.879182 5.576886 7.170122 3.688793 5.953908 8.120140 7.409042 8.859675 4.830944 2.546302 1.787074 1.780225 0.000000 2.670864 2.694623 3.371814 2.084973 3.618789 5.561822 5.916152 6.600035 4.436143 5.254688 7.271151 6.141024 7.764122 3.235433 7.922770 7.448467 5.996510 1.100492 2.153479 7.115001 6.270048 4.330024 4.906127 4.255719 7.965380 7.557549 8.281419 8.566232 8.989399 8.230037 5.335777 5.858479 7.016174 0.000000 3.379718 2.635744 2.727952 2.125055 2.291525 4.933294 5.456588 5.672483 4.023273 5.154903 6.701435 6.174149 6.995185 2.509475 7.499738 7.288079 6.385083 1.104356 2.157828 6.045276 5.170748 4.375377 4.442908 4.386660 7.231904 6.952317 7.638517 7.640236 8.493572 8.152227 5.992208 6.167842 7.480275 1.817963 0.000000 0.5916980 0.1669161 0.1393684 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9164 LenP2D= 29233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1008.10399542641 -1008.08364285917 0.020352567240 -1008.36367062364 -0.280027764467 -1008.24926557054 0.114405053105 -1008.48530215330 -0.236036582765 -1008.50852319234 -0.023221039040 -1008.50941682288 -0.000893630542 -1008.50969166346 -0.000274840580 -1008.50970396415 -0.000012300688 -1008.50970734380 -0.000003379644 -1008.50972371473 -0.000016370936 -1008.50972411694 -0.000000402204 -1008.50972404243 0.000000074504 -1008.50972415089 -0.000000108459 -1008.50972415999 -0.000000009095 -1008.50972416044 -0.000000000451 -1008.50972416048 -0.000000000037 -1008.50972416046 0.000000000014 -1008.50972416 18 1.005283189987e+03 -5.313561126505e+03 1.826257675380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 498073600 MDV= 191536584 LenX= 191536584 LenY= 191486859 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54763979e-01 6.60837867e-01 -1.11213235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003822697 -0.032530464 -0.041751844 0.033902440 -0.019929505 0.033752246 0.020135339 0.045466587 -0.017420755 0.015075107 0.001594328 -0.020029507 0.001777693 -0.007682065 0.032786788 -0.005628237 0.004195936 0.001146468 0.020309651 0.018685302 -0.003797904 0.008192893 -0.000118888 -0.004046133 -0.011595532 0.008821539 0.002118296 0.001670345 -0.009960272 -0.003550238 -0.020738637 0.005004863 0.008605037 0.000289986 -0.005892905 0.000343671 -0.007283165 0.011772837 -0.003748250 -0.011863842 0.004332507 -0.018682055 -0.001934965 0.001556633 0.000851716 -0.013914019 -0.005938500 0.003641687 0.002589834 -0.008198378 0.000539086 0.003446660 -0.006225939 0.020871354 -0.040490326 0.007215492 0.011001215 -0.004731025 -0.004330946 0.004613077 0.007027500 0.000398580 0.000866850 0.001693759 -0.005183231 -0.005077130 0.001323710 0.004330629 -0.003221773 0.006595728 0.000439622 -0.001360667 0.003198524 0.007105038 0.000386554 0.003682222 0.000108715 -0.005004086 -0.004768238 -0.004415152 0.000010098 -0.002885339 0.008368657 0.000423407 -0.005555749 0.002144713 0.002641382 -0.002491063 -0.006295316 0.000119327 0.006667486 -0.002685423 -0.001219921 -0.004030190 -0.003864136 0.000653844 0.001237768 -0.004149637 -0.007656954 0.000649911 -0.005025518 0.004625173 0.002266469 0.000884299 0.006569941 0.045466587 0.012344070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.53433141423 -1008.53443022220 -0.000098807970 -1008.53449543266 -0.000065210460 -1008.53449557091 -0.000000138258 -1008.53449580282 -0.000000231911 -1008.53449591266 -0.000000109833 -1008.53449594130 -0.000000028647 -1008.53449594213 -0.000000000820 -1008.53449594226 -0.000000000136 -1008.53449594228 -0.000000000020 -1008.53449594 10 1.003856587875e+03 -5.270140717889e+03 1.805511025138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 498073600 MDV= 191536584 LenX= 191536584 LenY= 191486859 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.321034 -24.320793 -24.318854 -18.840500 -18.793879 -14.025859 -10.169185 -10.055354 -10.006205 -9.966153 -9.945771 -9.938482 -9.909987 -9.898805 -9.893965 -9.893953 -9.893723 -9.888893 -9.887064 -1.206605 -1.130161 -1.128656 -1.039674 -0.967825 -0.876598 -0.767405 -0.752897 -0.708921 -0.698347 -0.680375 -0.644790 -0.622443 -0.610646 -0.576435 -0.566370 -0.539592 -0.537115 -0.528377 -0.509066 -0.502013 -0.482139 -0.471960 -0.453487 -0.449168 -0.428305 -0.417720 -0.412437 -0.404621 -0.404327 -0.396693 -0.392937 -0.383321 -0.375940 -0.372612 -0.371498 -0.368134 -0.362596 -0.359568 -0.356078 -0.349171 -0.339998 -0.336429 -0.331724 -0.318611 -0.309586 -0.304205 -0.292665 -0.290522 -0.265685 -0.247049 -0.211641 -0.167379 -0.075206 -0.028294 -0.021180 -0.015145 0.025805 0.029583 0.065326 0.073457 0.080980 0.090230 0.095476 0.098984 0.102102 0.107357 0.111653 0.120322 0.125308 0.127713 0.130562 0.140052 0.143095 0.156111 0.158983 0.165539 0.166868 0.171592 0.177400 0.183630 0.199771 0.201163 0.208916 0.218110 0.235138 0.238239 0.247871 0.253481 0.256432 0.262931 0.264262 0.270508 0.272641 0.282412 0.288804 0.293691 0.302374 0.311402 0.317578 0.322974 0.328246 0.342791 0.351891 0.359481 0.368368 0.384807 0.387428 0.393615 0.397989 0.401466 0.418152 0.424216 0.426407 0.431708 0.435113 0.451184 0.467800 0.469760 0.479029 0.487148 0.491880 0.507047 0.545911 0.555348 0.582580 0.610487 0.626331 0.644261 0.650598 0.655841 0.670213 0.675402 0.719601 0.731287 0.740109 0.752926 0.755978 0.787833 0.796625 0.805217 0.820209 0.855236 0.868824 0.882808 0.885362 0.897219 0.915134 0.933887 0.936836 0.947678 0.958270 0.979915 0.984447 0.999466 1.014161 1.045187 1.056956 1.070403 1.077430 1.082548 1.090538 1.094199 1.097737 1.103259 1.120664 1.128243 1.136454 1.157526 1.165655 1.183131 1.197404 1.252121 1.269660 1.308976 1.350474 1.450639 1.481435 1.553870 1.641497 1.703727 1.782702 1.833095 2.098685 22.239762 22.304559 22.373891 22.497839 22.516864 22.563221 22.572531 22.593750 22.631775 22.638730 22.666934 22.725456 22.800024 31.554797 41.469481 41.516484 52.888914 52.901590 53.016665 37.166983 37.166930 37.166903 29.115879 29.116590 22.047025 15.965804 15.956800 15.956251 15.956334 15.957239 15.958995 15.956346 15.955724 15.956817 15.953942 15.954783 15.956094 15.955091 3.291829 3.868740 3.873738 2.495143 2.810181 1.818997 1.516436 1.881952 1.598828 1.521872 1.625350 1.843937 2.162351 1.738781 1.484973 1.934537 2.301069 2.192909 1.946467 1.628607 1.939070 1.418931 1.333587 1.336429 1.752348 1.310540 1.758341 1.676333 3.086273 3.121674 1.236478 1.332343 1.906561 3.095590 2.661852 1.958381 1.300977 1.868559 3.510278 1.360394 1.552625 1.506999 1.869907 1.271911 1.099991 1.149836 1.378355 2.122320 1.775161 2.265949 1.469245 1.166463 1.577360 2.268902 1.394999 2.602909 1.768885 3.078531 4.110940 1.694261 2.100849 1.629352 1.389073 1.515734 1.372976 1.207613 1.430359 1.368564 1.818494 1.474524 1.467535 1.521187 1.516848 1.115261 1.185888 1.138847 1.225452 1.154290 1.404195 0.996743 1.729199 1.356377 1.154902 1.380627 1.488718 1.213942 1.510202 1.530045 1.518437 1.520840 1.768489 1.791433 1.677269 1.708424 1.739579 1.471423 1.877132 1.552230 1.559989 1.652501 1.609531 1.956111 1.845204 1.684417 2.066919 2.073167 1.836009 1.769761 2.111665 2.141935 1.607987 2.039701 1.869923 2.080393 2.068842 2.091951 2.256325 1.831914 2.078019 1.941911 2.008438 2.056978 2.326309 1.953375 2.394511 2.230148 2.108864 2.995910 2.464809 2.454479 2.497106 2.578924 2.170985 2.904090 3.032783 2.728803 2.918209 2.475089 2.765702 2.774045 2.712230 2.839190 2.919019 2.861145 2.886802 2.960871 3.118362 2.975485 2.952812 3.136836 3.299320 3.057766 2.959389 2.918990 2.926039 2.871079 3.055860 2.790017 2.821458 2.630425 2.690427 2.883003 3.113275 2.948474 2.724540 2.758194 2.967553 3.112304 3.071838 2.997424 2.735585 2.769267 2.828811 2.579642 2.746283 2.853692 2.875242 2.965731 4.174105 5.079381 5.352115 6.258793 6.249888 6.441857 57.394495 57.410783 57.404524 57.387491 57.406042 57.409927 57.391193 57.407111 57.390955 57.387313 57.389088 57.398451 57.383400 80.070412 105.849536 105.840503 135.442163 135.439493 135.434872 1.003856587875D+03 PT12264.500S 2017-09-22T18:46:35.000+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 F F F O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.133104 -0.133634 -0.132238 -0.231939 -0.191612 -0.153571 0.544398 -0.406206 -0.620318 -0.545621 -0.397309 0.487418 -0.680164 0.282699 -0.252613 -0.472612 -0.826759 -0.340555 0.367710 0.238403 0.218247 0.281496 0.277070 0.230227 0.239078 0.218852 0.253269 0.214121 0.224823 0.235479 0.221743 0.226121 0.233689 0.263461 0.259951 0.00000 -14.02586 -10.16919 -10.05535 -10.00621 -9.96615 -9.94577 -9.93848 -9.90999 -9.89880 -9.89397 -9.89395 -9.89372 -9.88889 -9.88706 -1.20660 -1.13016 -1.12866 -1.03967 -0.96783 -0.87660 -0.76740 -0.75290 -0.70892 -0.69835 -0.68038 -0.64479 -0.62244 -0.61065 -0.57643 -0.56637 -0.53959 -0.53711 -0.52838 -0.50907 -0.50201 -0.48214 -0.47196 -0.45349 -0.44917 -0.42831 -0.41772 -0.41244 -0.40462 -0.40433 -0.39669 -0.39294 -0.38332 -0.37594 -0.37261 -0.37150 -0.36813 -0.36260 -0.35957 -0.35608 -0.34917 -0.34000 -0.33643 -0.33172 -0.31861 -0.30959 -0.30420 -0.29267 -0.29052 -0.26569 -0.24705 -0.21164 -0.16738 -0.07521 -0.02829 -0.02118 -0.01515 0.02580 0.02958 0.06533 0.07346 0.08098 0.09023 0.09548 0.09898 0.10210 0.10736 0.11165 0.12032 0.12531 0.12771 0.13056 0.14005 0.14309 0.15611 0.15898 0.16554 0.16687 0.17159 0.17740 0.18363 0.19977 0.20116 0.20892 0.21811 0.23514 0.23824 0.24787 0.25348 0.25643 0.26293 0.26426 0.27051 0.27264 0.28241 0.28880 0.29369 0.30237 0.31140 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6 N 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 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 1.13104 0.86124 1.03251 0.91001 1.38386 1.40407 1.12030 0.47707 0.49675 0.33796 1.13104 0.86123 1.03220 0.91111 1.22782 1.38131 1.29751 0.39418 0.48694 0.44015 1.13104 0.86124 1.03257 0.90897 1.41174 1.09266 1.40422 0.49664 0.31736 0.49821 1.13244 0.85924 0.95316 0.90242 1.03435 1.18897 1.18347 0.24899 0.37986 0.38497 1.13255 0.85911 0.98085 0.85177 1.21542 1.09347 1.06434 0.41809 0.38525 0.20237 1.15906 0.83122 0.80427 0.71540 0.95615 0.95731 1.18934 0.10678 0.07348 0.36439 1.17442 0.81408 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AuxInfo=1/0/N:13,17,8,15,16,11,10,9,18,12,7,14,19,1,2,3,6,5,4/E:(14,15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35FFFOO1NC3CCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s8;s4s5s9;s11;s12s15;s12;s4;s1s2s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000174709 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.13980959999986 0 1 AuxInfo=1/0/N:13,17,8,15,16,11,10,9,18,12,7,14,19,1,2,3,6,5,4/E:(14,15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35FFFOO1NC3CCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s8;s4s5s9;s11;s12s15;s12;s4;s1s2s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19177.inp" -scrdir="/scratch/" chk=000174709-Freq.chk nprocshared=4 mem=3GB #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 000174709 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 19 19 19 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000034 0.123926 0.028876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.708171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.2386239781 222 520 222 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 35 35 35 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 0 259.13980959999986 AuxInfo=1/0/N:13,17,8,15,16,11,10,9,18,12,7,14,19,1,2,3,6,5,4/E:(14,15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35FFFOO1NC3CCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s8;s4s5s9;s11;s12s15;s12;s4;s1s2s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271005 0.000000 2.265734 2.277568 0.000000 2.921198 3.687365 2.871881 0.000000 4.763518 4.617016 3.535863 2.345952 0.000000 6.367201 7.066265 5.569160 3.676115 2.950555 0.000000 7.166282 7.799706 6.601413 4.309557 3.640384 1.411921 0.000000 7.132044 7.685891 5.933893 4.675015 3.471529 1.477968 2.526727 0.000000 4.963681 5.876183 4.374768 2.412482 2.499910 1.450023 2.482840 2.503031 0.000000 6.832576 7.491978 6.660481 3.999867 3.860669 2.474656 1.428953 3.829833 2.887394 0.000000 8.574398 9.120873 7.882862 5.711808 4.751700 2.471063 1.427831 2.941230 3.794049 2.447092 0.000000 7.968644 8.549873 7.938526 5.207229 5.060437 3.774737 2.484488 5.004838 4.300141 1.414526 2.842347 0.000000 7.959692 8.797336 6.873368 5.730175 4.898041 2.530908 3.418218 1.546102 3.393944 4.737689 3.544085 5.821804 0.000000 4.139732 4.579624 3.359845 1.423344 1.241198 2.505080 3.287594 3.371602 1.539189 3.366756 4.606006 4.687875 4.591068 0.000000 9.493021 9.995799 8.975996 6.599888 5.752787 3.753673 2.458917 4.345622 4.939037 2.805124 1.408276 2.444452 4.886227 5.628506 0.000000 9.243007 9.758292 9.016752 6.405644 5.898711 4.272894 2.861027 5.211379 5.156309 2.443755 2.458630 1.417372 5.880920 5.678645 1.412308 0.000000 8.033025 8.597565 8.354761 5.533190 5.795606 5.017906 3.871358 6.353908 5.219202 2.544166 4.362684 1.520681 7.208068 5.369128 3.843427 2.552005 0.000000 2.448551 2.407159 2.443354 1.469072 2.770391 4.928489 5.495183 5.804453 3.781514 5.092385 6.845539 6.156752 6.980472 2.457182 7.657056 7.377378 6.281696 0.000000 1.409487 1.416461 1.410216 2.443813 3.725470 5.845752 6.647914 6.514132 4.573247 6.402496 8.005789 7.554544 7.540769 3.416591 8.941369 8.760600 7.722159 1.526148 0.000000 7.916869 8.235588 6.615037 5.341169 3.761324 2.112091 2.654289 1.104688 3.342893 4.007338 2.629021 4.986132 2.191924 3.955030 3.945864 4.959665 6.401634 6.344728 7.165614 0.000000 6.581140 6.996166 5.132731 4.376930 3.026788 2.102541 3.347322 1.106065 2.567373 4.486851 3.942194 5.753985 2.184653 3.080441 5.324557 6.102502 6.999585 5.355491 5.880474 1.762298 0.000000 4.872424 6.082709 4.796998 2.447453 3.299256 2.128854 2.701859 3.385382 1.103966 2.673495 4.060318 3.995335 4.026780 2.159810 5.015696 5.004507 4.722219 3.907759 4.744043 4.212396 3.612944 0.000000 4.841237 5.910729 4.089738 2.824258 3.010615 2.099787 3.370931 2.579351 1.107361 3.945012 4.535923 5.348839 3.140561 2.131253 5.784396 6.134265 6.282986 4.128091 4.561073 3.601280 2.372315 1.766844 0.000000 5.841295 6.582931 5.887718 3.095818 3.483687 2.728270 2.197926 4.185849 2.550360 1.095971 3.450110 2.155250 5.146484 2.785340 3.900625 3.423645 2.710016 4.177655 5.489802 4.550826 4.630456 2.130050 3.618046 0.000000 9.066816 9.592447 8.164865 6.277427 5.106779 2.726145 2.197654 2.611374 4.165051 3.449646 1.093587 3.935426 2.960828 5.054384 2.162151 3.438327 5.455905 7.420633 8.464161 2.113198 3.652952 4.601738 4.695107 4.374019 0.000000 7.436218 8.504719 6.502848 5.475912 5.061090 2.813776 3.863269 2.199121 3.224247 5.006770 4.267076 6.181254 1.105537 4.535886 5.586770 6.424752 7.455923 6.780022 7.187564 3.112963 2.545728 3.715349 2.693031 5.225859 3.866046 0.000000 8.653843 9.567171 7.744719 6.281932 5.543959 2.816636 3.267131 2.200448 3.872956 4.569821 3.071912 5.457279 1.103914 5.178799 4.268672 5.329773 6.883360 7.597486 8.287206 2.566512 3.108886 4.297791 3.826922 5.148309 2.436694 1.784190 0.000000 8.651186 9.366285 7.353028 6.550370 5.496980 3.477169 4.362114 2.193424 4.319257 5.732462 4.309109 6.782759 1.106059 5.360086 5.619121 6.732178 8.204408 7.709022 8.166892 2.525542 2.521301 5.048701 3.950760 6.165388 3.527495 1.788798 1.792552 0.000000 10.552157 11.014405 9.948434 7.654822 6.669412 4.631129 3.445553 4.976225 5.908574 3.901474 2.163042 3.438416 5.351266 6.625359 1.096383 2.175793 4.725225 8.700310 9.972136 4.429614 5.982690 6.036279 6.684042 4.997006 2.469609 6.148387 4.624269 5.938399 0.000000 10.143479 10.621634 10.007169 7.349598 6.886117 5.368742 3.956888 6.280130 6.225683 3.439078 3.449883 2.182714 6.903791 6.695296 2.182948 1.095877 2.762613 8.252666 9.675838 5.970293 7.179496 6.016025 7.213426 4.326854 4.337245 7.461778 6.284570 7.725991 2.512336 0.000000 7.255597 7.991738 7.822827 4.969236 5.669063 5.040089 4.112138 6.473025 4.941307 2.696701 4.882936 2.185397 7.295726 5.064580 4.608594 3.440536 1.104486 5.719023 7.094036 6.696669 7.029207 4.276174 5.954388 2.440365 5.959601 7.384041 7.055792 8.341432 5.567979 3.776981 0.000000 8.143898 8.425393 8.401223 5.688925 5.767523 5.488115 4.381549 6.770988 5.670025 3.100917 4.855873 2.178720 7.792537 5.535667 4.312721 3.049605 1.107560 6.204599 7.702456 6.714465 7.323636 5.305040 6.766921 3.186470 5.930435 8.107644 7.551128 8.737864 5.142269 3.144170 1.782932 0.000000 9.003355 9.648111 9.411824 6.567732 6.869488 5.851466 4.623391 7.146406 6.138002 3.406546 4.885947 2.180064 7.863743 6.415981 4.115640 2.730453 1.104495 7.344680 8.765896 7.162736 7.879183 5.576885 7.170122 3.688794 5.953908 8.120140 7.409042 8.859674 4.830944 2.546301 1.787074 1.780225 0.000000 2.670864 2.694623 3.371814 2.084973 3.618789 5.561823 5.916152 6.600035 4.436143 5.254688 7.271151 6.141024 7.764123 3.235433 7.922771 7.448468 5.996510 1.100493 2.153479 7.115002 6.270049 4.330024 4.906127 4.255719 7.965380 7.557549 8.281419 8.566232 8.989399 8.230037 5.335778 5.858478 7.016174 0.000000 3.379718 2.635744 2.727952 2.125055 2.291525 4.933295 5.456588 5.672483 4.023273 5.154904 6.701435 6.174149 6.995186 2.509476 7.499738 7.288080 6.385083 1.104356 2.157828 6.045276 5.170749 4.375377 4.442908 4.386660 7.231904 6.952317 7.638517 7.640236 8.493572 8.152227 5.992208 6.167841 7.480275 1.817964 0.000000 C13H16F3NO2 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 0 259.13980959999986 AuxInfo=1/0/N:13,17,8,15,16,11,10,9,18,12,7,14,19,1,2,3,6,5,4/E:(14,15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,18.1/rA:35FFFOO1NC3CCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s8;s4s5s9;s11;s12s15;s12;s4;s1s2s3s18;s8;s8;s9;s9;s10;s11;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5916980 0.1669161 0.1393684 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= 10731 NPrTT= 55062 LenC2= 9164 LenP2D= 29233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1008.13566813723 -1008.05834765365 0.077320483579 -1008.38229358396 -0.323945930312 -1008.33919886330 0.043094720661 -1008.49009845783 -0.150899594529 -1008.53361566593 -0.043517208099 -1008.53403367652 -0.000418010589 -1008.53440494803 -0.000371271510 -1008.53441874258 -0.000013794557 -1008.53450401923 -0.000085276651 -1008.53450363592 0.000000383311 -1008.53450451706 -0.000000881138 -1008.53450459691 -0.000000079846 -1008.53450464767 -0.000000050763 -1008.53450465634 -0.000000008673 -1008.53450465662 -0.000000000273 -1008.53450465664 -0.000000000026 -1008.53450466 17 1.003856504274e+03 -5.270140429227e+03 1.805510796318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 2.87D+02 7.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 8.16D+01 2.90D+00. 105 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.55D-01 5.57D-02. 105 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 3.04D-04 2.13D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.45D-08 1.11D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.93D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 9.72D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.72D-15 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.100 -5.224 179.546 -11.379 -3.958 105.982 308.369 -10.704 312.129 -35.928 -21.015 200.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.800S 2017-09-22T18:56:28.000+02:00 -24.32103 -24.32080 -24.31886 -18.84050 -18.79388 -14.02586 -10.16919 -10.05535 -10.00620 -9.96616 -9.94577 -9.93849 -9.90999 -9.89881 -9.89397 -9.89396 -9.89373 -9.88889 -9.88707 -1.20661 -1.13016 -1.12866 -1.03967 -0.96782 -0.87660 -0.76741 -0.75290 -0.70892 -0.69835 -0.68038 -0.64479 -0.62244 -0.61065 -0.57644 -0.56637 -0.53959 -0.53712 -0.52838 -0.50907 -0.50201 -0.48214 -0.47196 -0.45349 -0.44917 -0.42831 -0.41772 -0.41244 -0.40462 -0.40433 -0.39669 -0.39294 -0.38332 -0.37594 -0.37262 -0.37150 -0.36814 -0.36260 -0.35957 -0.35608 -0.34917 -0.34000 -0.33643 -0.33173 -0.31862 -0.30959 -0.30421 -0.29267 -0.29052 -0.26569 -0.24705 -0.21164 -0.16738 -0.07520 -0.02829 -0.02118 -0.01515 0.02580 0.02958 0.06533 0.07345 0.08098 0.09021 0.09547 0.09898 0.10209 0.10734 0.11163 0.12031 0.12530 0.12771 0.13056 0.14004 0.14310 0.15610 0.15898 0.16553 0.16687 0.17159 0.17740 0.18363 0.19977 0.20116 0.20890 0.21811 0.23512 0.23823 0.24788 0.25348 0.25642 0.26293 0.26425 0.27048 0.27261 0.28240 0.28879 0.29368 0.30235 0.31137 0.31755 0.32297 0.32823 0.34280 0.35190 0.35946 0.36836 0.38481 0.38742 0.39362 0.39799 0.40147 0.41812 0.42415 0.42637 0.43170 0.43513 0.45120 0.46780 0.46976 0.47903 0.48715 0.49189 0.50707 0.54591 0.55535 0.58256 0.61050 0.62632 0.64426 0.65061 0.65587 0.67022 0.67540 0.71960 0.73128 0.74013 0.75294 0.75600 0.78785 0.79662 0.80522 0.82021 0.85523 0.86883 0.88280 0.88534 0.89722 0.91513 0.93389 0.93681 0.94768 0.95827 0.97992 0.98445 0.99944 1.01415 1.04519 1.05695 1.07039 1.07743 1.08254 1.09053 1.09419 1.09774 1.10326 1.12065 1.12825 1.13645 1.15752 1.16565 1.18311 1.19741 1.25210 1.26966 1.30897 1.35047 1.45063 1.48144 1.55387 1.64149 1.70374 1.78270 1.83309 2.09870 22.23976 22.30455 22.37389 22.49784 22.51686 22.56321 22.57253 22.59375 22.63177 22.63873 22.66693 22.72545 22.80002 31.55479 41.46948 41.51649 52.88891 52.90159 53.01666 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 F F F O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.154795 -0.163491 -0.154622 -0.267900 -0.203229 -0.157487 0.483492 -0.382178 -0.583564 -0.544200 -0.393289 0.470227 -0.662493 0.295827 -0.227055 -0.426806 -0.816750 -0.366040 0.433013 0.231947 0.233460 0.281403 0.273810 0.228437 0.229234 0.213321 0.236558 0.216872 0.217856 0.230569 0.220018 0.234258 0.224685 0.270322 0.278593 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 F F F O O N C C C C C C C C C C C C C -0.154795 -0.163491 -0.154622 -0.267900 -0.203229 -0.157487 0.483492 0.083229 -0.028351 -0.315763 -0.164055 0.470227 0.004258 0.295827 -0.009199 -0.196237 -0.137790 0.182875 0.433013 0.00000 5.15655404e-01 -3.70616959e-02 2.80552640e-01 1.91099959e+02 -5.22402051e+00 1.79546207e+02 -1.13786011e+01 -3.95842190e+00 1.05981898e+02 -4.3276 0.0002 0.0004 0.0007 2.0292 8.0113 13.6514 25.0926 35.5577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6294 24.6250 35.4554 38.4001 44.0933 52.9929 57.9823 68.8580 89.5082 158.8853 198.0431 210.2927 210.7926 227.1150 230.2739 256.6118 273.9950 335.7022 341.5553 385.7044 397.0445 410.1112 446.7871 462.7693 484.3149 508.0155 514.6360 527.3035 570.2989 577.9705 591.5633 662.7295 695.9830 708.4830 765.5947 777.1521 786.5554 812.5219 834.5888 851.1659 867.5089 906.3186 918.4535 964.3080 966.0121 978.4495 990.4134 998.5769 1028.8987 1044.5445 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