Gaussian 09 GINC-KIMIK2133 CBGUSER 000037541 EM64L-G09RevD.01 6-May-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 321.1893095999998 0 1 AuxInfo=1/0/N:23,22,16,21,12,15,20,14,19,8,18,11,13,9,10,24,17,1,2,3,7,6,4,5/E:(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,24.1/rA:35FFFOO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s10;s8;s6;s9;s11;s12s15;s1s2s3s11;s13;s7s14;s13;s18;s20;s21s22;s4s5s18;s6;s12;s14;s15;s16;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26450.inp" -scrdir="/scratch/" chk=000037541.chk nprocshared=8 mem=31GB #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 000037541 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 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 17 17 17 24 35 24 9 13 25 10 19 9 10 12 14 11 15 17 16 26 18 20 19 27 16 28 29 21 24 30 22 31 23 32 23 33 34 1.3636 1.3635 1.3627 1.3601 0.9811 1.2334 1.4151 1.4052 1.0145 1.3465 1.3527 1.4014 1.4106 1.4052 1.3875 1.3921 1.397 1.4974 1.3919 1.0864 1.3987 1.3986 1.3802 1.084 1.3894 1.0864 1.0857 1.3948 1.4577 1.0851 1.3949 1.0867 1.3948 1.0869 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 9 9 13 10 9 9 10 6 6 8 7 7 8 10 10 15 8 8 16 6 6 18 9 9 19 11 11 16 12 12 15 1 1 1 2 2 3 13 13 21 7 7 14 13 13 22 18 18 23 20 20 23 21 21 22 4 4 5 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 13 25 25 19 10 12 12 8 14 14 8 11 11 15 17 17 16 26 26 18 20 20 19 27 27 16 28 28 15 29 29 2 3 11 3 11 11 21 24 24 14 30 30 22 31 31 23 32 32 23 33 33 22 34 34 5 18 18 111.8518 132.4942 113.542 113.7747 118.222 118.0833 121.5814 120.3353 121.7656 118.0301 120.2043 121.8473 120.0949 118.0578 121.6219 120.3467 118.0314 120.398 122.2923 117.3068 121.1726 119.3747 119.4527 117.5321 123.0719 119.374 120.016 121.298 118.686 119.571 120.1986 120.2302 105.3663 105.8072 113.4022 105.8145 113.3651 112.3961 120.2705 121.0503 118.6792 124.111 115.0417 120.8461 120.2801 121.5883 118.1105 120.0033 121.8323 118.1594 119.9947 120.0275 119.9769 119.9986 120.0269 119.9745 122.3586 112.3411 125.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 13 13 25 25 9 9 25 25 19 19 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 8 8 7 7 8 8 10 10 17 17 10 10 10 15 15 15 8 8 26 26 6 6 20 20 6 6 18 18 9 9 27 27 11 11 28 28 13 13 24 24 13 13 21 21 13 13 31 31 18 18 32 32 20 20 33 33 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 9 9 9 9 13 13 13 13 10 10 19 19 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 16 16 16 16 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 5 18 8 14 8 14 18 20 18 20 8 11 14 30 6 14 6 14 7 11 7 11 16 26 16 26 19 27 19 27 15 17 15 17 16 28 16 28 1 2 3 1 2 3 15 29 15 29 21 24 21 24 22 31 22 31 7 30 7 30 12 29 12 29 23 32 23 32 4 5 4 5 23 33 23 33 22 34 22 34 21 34 21 34 -0.0256 -179.975 150.0309 -29.9496 -35.3845 144.635 149.9972 -30.0531 -24.5777 155.372 0.015 179.9941 -0.0096 -179.6101 -179.9669 0.0132 0.0261 -179.9938 -0.017 -179.9964 179.99 0.0105 -179.9973 -0.6312 -0.0045 179.3617 179.9728 -1.7469 -0.008 178.2723 -179.9927 -0.0027 -0.0128 179.9771 0.0091 -179.9622 -179.9811 0.0476 -179.9886 -59.8891 60.0525 0.0017 120.1013 -119.9572 0.0005 179.856 -179.3965 0.459 179.9548 -0.0539 0.0051 179.9965 -179.9472 -1.6472 0.0034 178.3034 0.0062 179.5846 -178.3401 1.2383 -0.0026 -179.8581 179.9694 0.1139 -0.0101 179.1692 179.9984 -0.8223 149.9523 -29.9954 -30.0563 149.9961 -0.0069 179.6529 -178.3652 1.2946 0.0065 179.8955 -179.2026 0.6864 0.002 -179.8871 -179.658 0.4529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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= 13861 NPrTT= 72927 LenC2= 11454 LenP2D= 36847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.91D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00794 0.00933 0.01198 0.01581 0.01625 0.01853 0.01951 0.01952 0.02034 0.02052 0.02096 0.02102 0.02121 0.02133 0.02146 0.02151 0.02156 0.02161 0.02181 0.02183 0.02188 0.02212 0.02228 0.02241 0.02315 0.02340 0.02398 0.02734 0.04388 0.06177 0.10215 0.10828 0.14891 0.15390 0.15886 0.15981 0.15997 0.15999 0.16000 0.16003 0.16027 0.16059 0.16120 0.21711 0.22023 0.22156 0.22410 0.22599 0.23276 0.23910 0.24316 0.24503 0.24522 0.24900 0.24967 0.24998 0.25001 0.25024 0.25330 0.27802 0.32320 0.34423 0.35178 0.35234 0.35250 0.35264 0.35284 0.35330 0.35376 0.35408 0.36336 0.37196 0.38107 0.39206 0.41608 0.42214 0.42449 0.43955 0.44340 0.44648 0.45147 0.45439 0.45699 0.46237 0.46461 0.46602 0.46972 0.47343 0.48109 0.49773 0.50725 0.51184 0.51620 0.52145 0.52334 0.53249 0.54962 0.81982 0.86083 RFO step: Lambda=-1.24231415D-06. 1 2 3 0.00170961 0.00000120 0.00000000 0.00000076 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.69918 2.66984 2.67021 2.63520 1.87962 2.40813 2.65376 2.64569 1.96285 2.61990 2.54463 2.74813 2.73909 2.70377 2.65981 2.72233 2.64196 2.85228 2.63912 2.06949 2.73394 2.69614 2.68949 2.06266 2.69136 2.06582 2.06775 2.68997 2.77785 2.07199 2.65371 2.06362 2.64993 2.06583 2.68237 2.07059 2.06707 1.89728 2.26140 2.05264 1.96434 2.03878 2.05374 2.14773 2.08169 2.05956 2.16520 2.05703 2.15166 2.06152 2.06999 2.10561 2.09092 2.08665 2.10561 2.10167 2.07578 2.07653 2.14654 2.05908 2.08643 2.11941 2.07550 2.10063 2.08900 2.09353 2.10254 2.09606 2.08456 1.83716 1.83686 1.94077 1.86812 1.98400 1.98499 2.09162 2.10187 2.08940 2.17850 2.02304 2.08149 2.10884 2.08992 2.08345 2.11510 2.05944 2.10861 2.11480 2.07625 2.09206 2.07578 2.10347 2.10373 2.09096 1.99548 2.19669 0.00184 -3.12979 2.74342 -0.45623 -0.51217 2.57136 2.88954 -0.30213 -0.14270 2.94882 -0.01358 3.13189 -0.00388 -3.12651 3.07239 -0.01480 -0.07533 3.12066 0.02299 -3.12250 -3.11271 0.02498 3.12544 -0.03348 -0.02238 3.10188 -3.08442 -0.00862 -0.00081 3.07499 3.12754 -0.01226 -0.01036 3.13303 -0.00742 -3.14078 3.13238 -0.00097 -3.13653 -1.06700 1.07683 0.00683 2.07637 -2.06299 0.00460 3.13870 -3.11992 0.01418 3.14053 0.02533 0.04649 -3.06870 -3.12940 -0.03552 -0.03741 3.05647 0.01109 3.13313 -3.06637 0.05568 0.01057 -3.12358 -3.13928 0.00975 -0.01754 3.13301 3.09785 -0.03479 -3.06485 0.08741 0.10310 -3.02782 -0.00117 3.12811 -3.09523 0.03406 -0.02151 3.14143 3.11088 -0.00938 0.03123 -3.13171 -3.09795 0.02230 0.00003 0.00004 0.00004 -0.00017 -0.00002 0.00011 -0.00003 -0.00006 0.00008 -0.00002 0.00000 0.00009 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00034 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00009 0.00000 -0.00003 -0.00002 -0.00002 0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00002 0.00033 -0.00024 -0.00009 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00006 0.00009 -0.00005 0.00003 0.00003 -0.00009 0.00050 -0.00042 0.00002 -0.00001 -0.00001 0.00007 -0.00002 -0.00004 0.00008 -0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00013 -0.00017 0.00030 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00010 0.00001 -0.00005 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00008 -0.00007 -0.00004 -0.00003 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0.00037 0.00023 -0.00004 0.00004 0.00010 0.00018 -0.00026 -0.00013 -0.00038 -0.00040 -0.00027 -0.00052 0.00008 0.00009 0.00001 0.00001 0.00130 0.00081 0.00034 -0.00015 -0.00101 -0.00128 0.00001 -0.00026 0.00004 -0.00021 0.00031 0.00006 -0.00019 -0.00020 -0.00028 -0.00028 -0.00044 -0.00026 0.00007 0.00025 -0.00154 -0.00219 -0.00204 -0.00269 -0.00027 -0.00035 -0.00001 -0.00009 0.00018 -0.00027 -0.00001 -0.00046 0.00018 0.00063 0.00026 0.00071 2.69918 2.66992 2.67029 2.63476 1.87961 2.40830 2.65369 2.64569 1.96284 2.61987 2.54466 2.74835 2.73930 2.70384 2.65990 2.72239 2.64194 2.85249 2.63908 2.06948 2.73423 2.69617 2.68939 2.06267 2.69138 2.06579 2.06776 2.68994 2.77813 2.07199 2.65372 2.06357 2.64996 2.06583 2.68228 2.07061 2.06707 1.89741 2.26154 2.05271 1.96423 2.03869 2.05368 2.14799 2.08150 2.05955 2.16532 2.05690 2.15177 2.06137 2.07004 2.10567 2.09069 2.08682 2.10574 2.10182 2.07551 2.07680 2.14644 2.05894 2.08657 2.11922 2.07554 2.10057 2.08901 2.09357 2.10258 2.09602 2.08456 1.83708 1.83676 1.94110 1.86790 1.98402 1.98502 2.09156 2.10262 2.08871 2.17856 2.02304 2.08143 2.10894 2.08992 2.08334 2.11523 2.05934 2.10859 2.11483 2.07618 2.09211 2.07571 2.10347 2.10381 2.09090 1.99521 2.19704 0.00130 -3.13094 2.74364 -0.45643 -0.51082 2.57229 2.89003 -0.30062 -0.14329 2.94925 -0.01381 3.13161 -0.00343 -3.12581 3.07294 -0.01387 -0.07472 3.12167 0.02252 -3.12291 -3.11325 0.02451 3.12561 -0.03323 -0.02213 3.10221 -3.08475 -0.00921 -0.00155 3.07398 3.12797 -0.01197 -0.00998 3.13326 -0.00747 -3.14074 3.13248 -0.00079 -3.13679 -1.06712 1.07645 0.00643 2.07610 -2.06352 0.00469 3.13879 -3.11991 0.01419 -3.14135 0.02615 0.04683 -3.06885 -3.13041 -0.03679 -0.03740 3.05621 0.01114 3.13292 -3.06606 0.05573 0.01038 -3.12378 -3.13956 0.00947 -0.01798 3.13275 3.09792 -0.03454 -3.06639 0.08522 0.10106 -3.03051 -0.00144 3.12776 -3.09523 0.03397 -0.02133 3.14115 3.11087 -0.00984 0.03141 -3.13108 -3.09768 0.02302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000504 0.000075 0.008118 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.898886e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 17 17 17 24 35 24 9 13 25 10 19 9 10 12 14 11 15 17 16 26 18 20 19 27 16 28 29 21 24 30 22 31 23 32 23 33 34 1.4283 1.4128 1.413 1.3945 0.9946 1.2743 1.4043 1.4 1.0387 1.3864 1.3466 1.4542 1.4495 1.4308 1.4075 1.4406 1.3981 1.5094 1.3966 1.0951 1.4467 1.4267 1.4232 1.0915 1.4242 1.0932 1.0942 1.4235 1.47 1.0965 1.4043 1.092 1.4023 1.0932 1.4194 1.0957 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 24 9 9 13 10 9 9 10 6 6 8 7 7 8 10 10 15 8 8 16 6 6 18 9 9 19 11 11 16 12 12 15 1 1 1 2 2 3 13 13 21 7 7 14 13 13 22 18 18 23 20 20 23 21 21 22 4 4 5 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 13 25 25 19 10 12 12 8 14 14 8 11 11 15 17 17 16 26 26 18 20 20 19 27 27 16 28 28 15 29 29 2 3 11 3 11 11 21 24 24 14 30 30 22 31 31 23 32 32 23 33 33 22 34 34 5 18 18 108.7064 129.5685 117.6077 112.5485 116.8137 117.6708 123.056 119.2723 118.0043 124.0565 117.8593 123.2812 118.1166 118.6019 120.6427 119.8008 119.5565 120.6426 120.4166 118.9335 118.9762 122.9875 117.9766 119.5439 121.4335 118.9174 120.3574 119.6907 119.9503 120.4668 120.0955 119.4363 105.2616 105.2446 111.1982 107.0353 113.6745 113.7315 119.8408 120.428 119.7141 124.8189 115.9117 119.2606 120.8278 119.7435 119.3729 121.1866 117.9972 120.8142 121.1692 118.9606 119.8664 118.9337 120.5199 120.535 119.8034 114.3328 125.861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 35 35 13 13 25 25 9 9 25 25 19 19 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 8 8 7 7 8 8 10 10 17 17 10 10 10 15 15 15 8 8 26 26 6 6 20 20 6 6 18 18 9 9 27 27 11 11 28 28 13 13 24 24 13 13 21 21 13 13 31 31 18 18 32 32 20 20 33 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 24 24 9 9 9 9 13 13 13 13 10 10 19 19 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 16 16 16 16 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 5 18 8 14 8 14 18 20 18 20 8 11 14 30 6 14 6 14 7 11 7 11 16 26 16 26 19 27 19 27 15 17 15 17 16 28 16 28 1 2 3 1 2 3 15 29 15 29 21 24 21 24 22 31 22 31 7 30 7 30 12 29 12 29 23 32 23 32 4 5 4 5 23 33 23 33 22 34 22 34 21 34 21 0.1052 -179.3237 157.1862 -26.1403 -29.3452 147.3283 165.5582 -17.3107 -8.176 168.955 -0.7783 179.4441 -0.2223 -179.1358 176.0352 -0.8478 -4.3163 178.8007 1.3171 -178.9063 -178.3452 1.4314 179.0744 -1.9182 -1.2825 177.7249 -176.7241 -0.4939 -0.0462 176.184 179.1949 -0.7025 -0.5933 179.5093 -0.4253 -179.9533 179.4724 -0.0556 -179.7099 -61.1344 61.6976 0.3916 118.9671 -118.2009 0.2636 179.8342 -178.7583 0.8123 -180.0609 1.4516 2.6639 -175.8237 -179.3013 -2.0351 -2.1432 175.123 0.6355 179.5153 -175.6898 3.19 0.6055 -178.9679 -179.8677 0.5588 -1.0047 179.5085 177.4937 -1.9931 -175.6032 5.0083 5.9073 -173.4812 -0.0672 179.2275 -177.3434 1.9513 -1.2323 179.9905 178.2401 -0.5372 1.7891 -179.4338 -177.4993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.1893095999998 AuxInfo=1/0/N:23,22,16,21,12,15,20,14,19,8,18,11,13,9,10,24,17,1,2,3,7,6,4,5/E:(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,24.1/rA:35FFFOO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s10;s8;s6;s9;s11;s12s15;s1s2s3s11;s13;s7s14;s13;s18;s20;s21s22;s4s5s18;s6;s12;s14;s15;s16;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168820 0.000000 2.174543 2.174563 0.000000 10.937220 10.354197 10.611612 0.000000 9.067817 8.298443 8.820868 2.273076 0.000000 7.254342 6.605827 6.586691 4.126398 2.779031 0.000000 4.177585 2.920859 2.908263 8.209313 6.347329 4.197000 0.000000 4.793808 4.320792 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0.12608 1.17434 0.81389 0.76662 0.29813 0.85427 0.91738 0.82326 -0.09793 0.00169 0.11574 1.17424 0.81364 0.76652 0.33293 0.94594 0.87762 0.82239 0.03233 0.12606 0.17906 1.17422 0.81385 0.75512 0.39852 0.89214 0.91373 0.85214 -0.06757 -0.05125 0.14574 1.17434 0.81396 0.75294 0.54586 0.95052 0.88822 0.79400 0.17230 0.10426 0.18714 1.17434 0.81389 0.76593 0.31235 0.85435 0.91173 0.83038 -0.09832 0.00924 0.10962 1.17425 0.81400 0.75004 0.51110 0.95381 0.90488 0.81681 0.11458 0.08161 0.19230 1.17435 0.81398 0.75473 0.56755 0.96213 0.88739 0.78300 0.13055 0.10975 0.19002 1.17434 0.81407 0.75314 0.52947 0.92329 0.91029 0.80312 -0.03850 0.17539 0.21709 1.17468 0.81373 0.81884 0.27538 0.88371 0.74826 0.72532 0.11206 0.09515 0.08372 1.17417 0.81388 0.75069 0.40449 0.93783 0.89007 0.85195 -0.12157 0.02361 0.17474 1.17439 0.81406 0.76957 0.49772 0.89630 0.91490 0.79296 0.16015 0.17984 0.20332 1.17429 0.81406 0.75186 0.50924 0.95028 0.89349 0.80915 0.15218 0.11279 0.21152 1.17437 0.81397 0.75690 0.54439 0.94330 0.90467 0.77689 0.12644 0.06221 0.19919 1.17441 0.81408 0.75966 0.52024 0.92437 0.91124 0.78021 -0.04246 0.16876 0.21196 1.17434 0.81414 0.75298 0.51679 0.94039 0.89412 0.80199 0.10987 0.04913 0.19449 1.17452 0.81378 0.80541 0.20987 0.79503 0.89438 0.80157 0.11849 0.15238 0.15433 0.49659 0.17559 0.52082 0.25476 0.51577 0.21309 0.51502 0.21108 0.51902 0.23611 0.52123 0.22349 0.51702 0.20656 0.51517 0.21482 0.51918 0.23823 0.51900 0.23891 0.47648 0.13577 7.5320 2.1524 2.2432 8.1483 -144.6987 -118.5983 -139.5406 -9.3974 -5.5249 2.4864 -10.4195 15.6809 -5.2614 -9.3974 -5.5249 2.4864 221.7547 25.9133 -2.7261 41.5306 55.5989 6.7614 -13.0464 -5.6389 9.4423 -27.8455 -10152.8185 -1519.6552 -654.5943 -70.7957 -165.6431 109.6992 -3.9002 -12.6022 5.5881 -1704.5637 -1830.6612 -361.7469 -117.7251 -26.1775 -13.1076 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 0 321.1893095999998 AuxInfo=1/0/N:23,22,16,21,12,15,20,14,19,8,18,11,13,9,10,24,17,1,2,3,7,6,4,5/E:(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,24.1/rA:35FFFOO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s10;s8;s6;s9;s11;s12s15;s1s2s3s11;s13;s7s14;s13;s18;s20;s21s22;s4s5s18;s6;s12;s14;s15;s16;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258007 0.000000 2.257907 2.272081 0.000000 11.017106 10.487271 10.821532 0.000000 8.744337 8.331286 8.702850 2.309758 0.000000 7.354947 6.683490 6.733490 4.254607 2.654288 0.000000 4.258284 2.964279 2.962853 8.441831 6.522425 4.290954 0.000000 4.906491 4.427852 4.437757 6.385128 4.291208 2.450451 2.495689 0.000000 6.210502 5.397838 5.419049 5.619495 3.848740 1.404307 2.888597 1.454250 0.000000 3.766037 3.077977 3.083660 7.781056 5.686063 3.758551 1.386391 1.449462 2.484662 0.000000 2.424348 2.446786 2.447742 8.716236 6.493877 4.933899 2.424840 2.485050 3.799592 1.440595 0.000000 5.032421 5.090303 5.087010 6.106089 3.870777 2.895796 3.776235 1.430774 2.536106 2.485180 2.838919 0.000000 8.667658 7.926552 7.863077 3.747617 2.958679 1.400037 5.326210 3.773876 2.537118 5.000495 6.244451 4.219721 0.000000 6.480653 5.281840 5.302832 6.517079 5.005891 2.483341 2.455055 2.451316 1.407513 2.785440 4.225983 3.786344 3.127015 0.000000 2.717956 3.511387 3.506994 8.486764 6.200563 5.140513 3.709442 2.847935 4.301312 2.466364 1.398066 2.448620 6.492449 5.084348 0.000000 4.140662 4.726084 4.717721 7.254514 4.981983 4.290951 4.237344 2.456490 3.804862 2.852129 2.448585 1.396560 5.613241 4.906298 1.424208 0.000000 1.428345 1.412817 1.413014 10.160045 7.953552 6.285300 2.845459 3.871610 5.036844 2.552402 1.509362 4.348165 7.548203 5.144054 2.512886 3.828095 0.000000 9.775631 9.097392 9.162136 2.407211 2.445300 2.452680 6.649637 4.883672 3.794735 6.210619 7.363762 5.031616 1.446739 4.484822 7.432050 6.381627 8.735702 0.000000 5.603341 4.193285 4.202136 7.866297 6.201477 3.761412 1.346558 2.789266 2.445846 2.327991 3.640859 4.217317 4.535327 1.423219 4.793875 5.024132 4.191896 5.897090 0.000000 9.131989 8.297907 7.990655 4.868399 4.374660 2.484103 5.455688 4.430291 3.092532 5.422921 6.755687 5.126822 1.426737 3.144056 7.199657 6.488186 7.917474 2.462769 4.465361 0.000000 11.096317 10.364809 10.342003 2.753374 3.697386 3.751896 7.780894 6.191380 5.005323 7.468943 8.675682 6.399598 2.483703 5.472540 8.793474 7.752176 10.013444 1.423468 6.892727 2.825050 0.000000 10.523185 9.664795 9.317202 5.023306 5.152942 3.758367 6.788537 5.828299 4.488601 6.820306 8.155143 6.455779 2.461920 4.444250 8.581854 7.820253 9.300702 2.826348 5.721231 1.404281 2.430473 0.000000 11.444450 10.628270 10.424923 4.155005 4.896633 4.269553 7.852983 6.599022 5.296929 7.742275 9.034201 7.020261 2.870106 5.468717 9.313093 8.395496 10.276425 2.461694 6.830750 2.459711 1.402284 1.419449 0.000000 9.715095 9.174891 9.442311 1.394490 1.274328 2.869950 7.071915 5.010994 4.237088 6.409328 7.379891 4.816816 2.531404 5.193598 7.222073 6.039983 8.818117 1.469975 6.528037 3.816071 2.502287 4.295100 3.796507 0.000000 7.395759 6.879635 7.088147 3.733495 1.767689 1.038693 4.827314 2.651893 2.098303 4.059363 5.031641 2.612400 2.038200 3.341195 4.985100 3.946564 6.464994 2.522809 4.501889 3.352197 3.939330 4.494955 4.744905 2.361880 0.000000 6.087110 6.163634 6.150107 5.185642 2.992136 2.586414 4.683158 2.198404 2.792205 3.483411 3.933564 1.095124 3.758989 4.182561 3.434032 2.151631 5.442606 4.322566 4.902992 4.829961 5.681131 6.053614 6.433004 3.955024 2.032875 0.000000 7.540991 6.227327 6.275773 6.361748 5.203557 2.772920 3.411608 3.459183 2.185155 3.873019 5.312902 4.707390 2.928472 1.091514 6.162478 5.909229 6.182855 4.218740 2.172396 2.644418 4.986851 3.761771 4.813055 5.137519 3.712246 4.939185 0.000000 2.308553 3.727280 3.719618 9.393450 7.097386 6.208900 4.582808 3.941089 5.394454 3.455614 2.159553 3.434915 7.559790 6.147973 1.093185 2.185865 2.708553 8.458298 5.759108 8.276772 9.825994 9.653140 10.372579 8.171776 5.996704 4.328396 7.231332 0.000000 4.743386 5.616323 5.599888 7.358255 5.140475 4.947524 5.331075 3.448933 4.695557 3.946214 3.432692 2.163378 6.200806 5.891727 2.181148 1.094206 4.693046 6.785417 6.098595 7.168920 8.140427 8.439658 8.889764 6.263031 4.434416 2.475122 6.853389 2.507757 0.000000 6.197110 4.574415 4.585993 8.635090 7.118061 4.655446 2.075038 3.885635 3.434568 3.309331 4.498037 5.313167 5.236560 2.180192 5.746132 6.084060 4.769294 6.592192 1.096450 4.944735 7.452897 6.056105 7.234151 7.339065 5.457411 5.989250 2.487515 6.653163 7.166521 0.000000 8.520298 7.661129 7.188416 5.856904 5.066136 2.740374 4.737009 4.103517 2.832742 4.870282 6.220304 4.998752 2.184952 2.577694 6.813386 6.285895 7.261761 3.457329 3.722319 1.092019 3.915732 2.160752 3.441387 4.705878 3.740688 4.918316 2.147880 7.880600 7.068616 4.130005 0.000000 11.932942 11.240974 11.298007 2.346749 3.955251 4.614125 8.750821 7.045496 5.932442 8.369717 9.524415 7.115418 3.462110 6.474857 9.544823 8.425198 10.898840 2.163861 7.897802 3.917949 1.093188 3.431250 2.175315 2.683678 4.613421 6.303885 6.004824 10.547915 8.711556 8.475005 5.008437 0.000000 10.987338 10.088317 9.594040 6.089631 6.228382 4.639615 7.145690 6.487954 5.160460 7.334904 8.684529 7.222672 3.446221 4.890282 9.213503 8.554297 9.726724 3.921713 6.020032 2.159324 3.424496 1.095711 2.182760 5.389928 5.460593 6.910308 4.133422 10.277966 9.222226 6.195731 2.470684 4.341830 0.000000 12.512614 11.676097 11.437260 4.784020 5.844856 5.363383 8.867483 7.683873 6.372766 8.806901 10.108183 8.101831 3.963906 6.469969 10.395696 9.471384 11.332653 3.453732 7.801568 3.449089 2.172747 2.188387 1.093846 4.673676 5.819476 7.493130 5.744364 11.452842 9.944155 8.127962 4.340357 2.517791 2.520937 0.000000 11.046682 10.611056 11.053582 0.994649 2.352567 4.739169 8.791422 6.633722 6.049244 8.023545 8.834211 6.184575 4.477017 7.048917 8.477746 7.206204 10.288550 3.253251 8.336800 5.703021 3.742157 5.967790 5.144375 1.955408 4.036668 5.235676 7.001858 9.314953 7.191364 9.159500 6.639782 3.309587 7.044573 5.772528 0.000000 0.5683402 0.1085778 0.0955284 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= 248 248 248 248 248 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 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= 13861 NPrTT= 72927 LenC2= 11389 LenP2D= 36515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.18D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1212.08469160600 -1212.21295843219 -0.128266826191 -1212.34621439949 -0.133255967298 -1211.31990214371 1.026312255784 -1212.34924837176 -1.029346228056 -1212.45984975787 -0.110601386105 -1212.46253201782 -0.002682259952 -1212.46300333454 -0.000471316723 -1212.46315437787 -0.000151043332 -1212.46317235416 -0.000017976288 -1212.46329735406 -0.000124999902 -1212.46329772734 -0.000000373272 -1212.46329775905 -0.000000031710 -1212.46329813865 -0.000000379604 -1212.46329818152 -0.000000042870 -1212.46329818258 -0.000000001056 -1212.46329818271 -0.000000000137 -1212.46329818278 -0.000000000069 -1212.46329818283 -0.000000000045 -1212.46329818 19 1.208660348273e+03 -6.773800804179e+03 2.386837829936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96330931e+00 8.46815648e-01 8.82533457e-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 7 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 -0.031604330 0.030242878 0.017775388 -0.004629512 -0.002238798 -0.044946617 -0.004181978 -0.039544061 0.023900859 0.026825274 0.007052062 0.010541988 -0.030707858 0.021332414 -0.022238150 -0.011620594 0.019300037 0.006188636 -0.007086082 -0.031751252 -0.016019541 0.010183273 0.020443436 0.008059882 0.055494489 -0.015088890 0.000382095 0.009320646 -0.003445172 -0.003691902 -0.033012665 0.023282492 0.012140267 -0.002740318 0.017049190 0.009491952 -0.033753600 -0.011539492 -0.008027141 0.012129522 -0.005067597 -0.000778986 -0.017132798 -0.008321640 -0.004256895 0.020520136 0.009082113 0.004014211 0.029765966 0.001409722 -0.000596589 0.011414113 0.011372814 -0.001025207 -0.032841986 -0.008700751 -0.003257308 -0.001052301 -0.016642041 0.007795742 0.014691327 -0.008955204 0.006810129 -0.004677921 -0.006099382 0.003340166 0.015439413 -0.003310697 -0.000858734 0.003682352 -0.014048807 0.006489897 0.001061528 0.007786778 -0.004908519 0.006684179 -0.000298504 0.000933349 0.006154481 -0.000042736 -0.000281079 -0.006152905 -0.000949032 -0.000369746 0.000314816 0.004991803 0.002809270 -0.000280498 -0.006498646 -0.004103975 -0.006230065 0.001073136 -0.000293137 0.000545940 0.006708955 -0.001630782 -0.000638909 -0.005337785 0.003159152 0.005338626 -0.002378769 0.000454183 -0.001221761 0.009131427 -0.007002857 0.055494489 0.015059068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.50354885066 -1212.50360057957 -0.000051728909 -1212.50359475796 0.000005821610 -1212.50360148716 -0.000006729207 -1212.50358230014 0.000019187022 -1212.50358249531 -0.000000195167 -1212.50358256186 -0.000000066545 -1212.50358277322 -0.000000211365 -1212.50358280346 -0.000000030239 -1212.50358280374 -0.000000000277 -1212.50358280394 -0.000000000208 -1212.50358280391 0.000000000032 -1212.50358280 12 1.206930629238e+03 -6.713306248959e+03 2.357646269010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.289243 -24.284648 -24.284585 -18.832376 -18.790992 -14.051987 -14.003984 -10.141168 -10.062476 -9.990778 -9.986437 -9.966975 -9.950546 -9.950316 -9.947268 -9.946781 -9.938278 -9.936184 -9.935757 -9.935745 -9.931646 -9.931252 -9.927218 -9.926562 -1.171471 -1.094068 -1.093367 -1.040201 -0.957745 -0.904478 -0.878234 -0.806427 -0.798336 -0.755544 -0.727465 -0.715728 -0.706583 -0.692141 -0.636910 -0.631419 -0.609221 -0.599091 -0.581748 -0.567314 -0.550608 -0.522333 -0.512824 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53.087902 37.166804 37.166616 37.166766 29.116062 29.117122 22.044003 22.045224 15.965210 15.956747 15.956323 15.955971 15.953101 15.954819 15.953331 15.952255 15.952558 15.955727 15.954217 15.954380 15.954039 15.955077 15.954146 15.953257 15.955504 3.293228 3.882216 3.873000 2.492886 2.789664 1.875831 1.843644 1.578042 1.585665 1.706295 1.663258 1.785650 1.665891 1.726984 2.201951 1.776502 1.637445 1.579384 1.712616 1.824394 1.824329 1.512406 1.653835 1.917658 2.730337 1.895982 1.805599 1.485430 1.615787 1.977081 1.492563 1.326850 1.508420 1.464285 1.439690 1.631401 1.467293 1.248775 1.510961 2.767422 2.789774 1.746939 1.868124 2.011049 1.776014 2.652994 3.177493 1.641967 1.566194 2.336815 1.696117 3.395210 1.412637 2.346472 1.406739 2.392895 1.306772 1.201833 1.376759 1.960701 1.571913 1.775129 1.663258 1.479155 1.567695 1.866174 1.864021 1.767006 1.597183 3.182609 3.698125 1.940249 2.335550 1.617833 1.865388 1.671374 1.511996 1.306173 1.677371 1.425733 1.732712 2.295436 1.899324 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86125 1.02959 0.90992 1.23749 1.28221 1.39143 0.40409 0.43372 0.49812 1.13104 0.86123 1.03150 0.91436 1.40760 1.38900 1.11055 0.49221 0.48368 0.33184 1.13104 0.86123 1.03150 0.91435 1.40399 1.19206 1.31103 0.49021 0.37097 0.44679 1.13234 0.85940 0.95245 0.89162 1.14402 1.05061 1.25599 0.37456 0.27161 0.49587 1.13250 0.85922 0.96585 0.87923 1.09792 1.21672 1.07061 0.28127 0.40266 0.41552 1.15905 0.83115 0.81295 0.77920 0.95125 1.03516 1.15136 0.09802 0.23444 0.45678 1.15976 0.83025 0.88834 0.76831 1.13121 0.93279 0.85888 0.20281 -0.00400 0.23975 1.17429 0.81377 0.74733 0.49087 0.90546 0.90345 0.81349 -0.19161 -0.07368 0.16542 1.17438 0.81398 0.76412 0.32585 0.84631 0.92182 0.80213 -0.08063 -0.05165 0.15092 1.17436 0.81371 0.76007 0.43823 0.92168 0.86420 0.79466 0.04542 0.09822 0.20060 1.17428 0.81391 0.75369 0.41768 0.87032 0.91853 0.83863 -0.10141 -0.09705 0.18320 1.17437 0.81399 0.75300 0.56767 0.95247 0.89055 0.77163 0.15890 0.08174 0.19956 1.17441 0.81394 0.76498 0.35155 0.84626 0.92327 0.79136 -0.09305 -0.07923 0.15477 1.17430 0.81406 0.74733 0.53975 0.93678 0.90404 0.80315 0.10204 0.06762 0.22923 1.17440 0.81401 0.75443 0.58900 0.95212 0.89963 0.75754 0.12888 0.09905 0.20214 1.17439 0.81410 0.75299 0.54330 0.91009 0.92111 0.78162 -0.03474 0.16661 0.22673 1.17489 0.81367 0.81254 0.36873 0.86169 0.71558 0.69967 0.10758 0.09517 0.08009 1.17424 0.81395 0.74418 0.46968 0.92005 0.86857 0.85273 -0.10311 -0.02319 0.24239 1.17443 0.81408 0.76993 0.51462 0.88704 0.92808 0.76613 0.15968 0.16549 0.20863 1.17431 0.81409 0.75037 0.52601 0.94485 0.89385 0.79887 0.13191 0.09888 0.23346 1.17441 0.81399 0.75718 0.56605 0.93270 0.92727 0.74220 0.12364 0.05565 0.20179 1.17445 0.81409 0.76005 0.54025 0.91731 0.92795 0.74683 -0.03782 0.15111 0.22274 1.17437 0.81418 0.75136 0.53311 0.93359 0.90136 0.78484 0.11237 0.01589 0.22989 1.17462 0.81382 0.80353 0.23781 0.79219 0.90798 0.74238 0.07084 0.13063 0.17081 0.46758 0.15451 0.51487 0.24350 0.51370 0.22476 0.51109 0.21588 0.51453 0.24489 0.51590 0.23825 0.51473 0.21099 0.51144 0.21059 0.51491 0.24921 0.51439 0.24556 0.47006 0.13823 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 N 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 -0.178835 -0.153003 -0.153149 -0.428474 -0.321504 -0.509361 -0.008096 0.251198 0.332764 -0.111150 0.228224 -0.363875 0.351733 -0.318298 -0.371184 -0.256198 0.270390 0.040514 -0.388111 -0.366604 -0.294880 -0.216944 -0.250956 0.155385 0.377905 0.241635 0.261536 0.273034 0.240580 0.245842 0.274280 0.277966 0.235880 0.240046 0.391709 0.00000 3.16014185e+00 5.86754776e-01 4.64803991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0323 1.4914 1.1814 8.2545 -149.4874 -118.2013 -139.5901 -9.9962 -3.4890 1.0612 -13.7278 17.5583 -3.8305 -9.9962 -3.4890 1.0612 242.2339 9.7907 -22.6870 43.2664 47.7492 14.3879 -7.6355 2.5073 -1.0775 -25.7759 -10702.7787 -1749.4733 -443.4169 -81.7299 -70.9796 106.6755 -32.7447 -78.0219 -37.7288 -1773.3495 -1875.8254 -384.6427 -93.4634 -44.7590 23.8868 0 -1212.5035828 8.056E-9 6.218E-5 -10.2062957,13.0541606,-2.8478649,-7.4319519,-2.5940194,0.7889412 C01 [X(C17H11F3N2O2)] 3.1601419 0.5867548 0.464804 @ -0.000059544 -0.000026159 -0.000005410 -0.000032990 -0.000026683 -0.000032794 -0.000034695 -0.000042647 -0.000003594 -0.000140450 -0.000061388 0.000058414 -0.000002861 0.000193468 -0.000076407 -0.000084048 -0.000278620 -0.000061577 -0.000024436 0.000001929 0.000001175 -0.000004701 0.000053337 0.000004142 0.000132328 -0.000108369 0.000025546 0.000012757 -0.000035584 -0.000016842 -0.000001693 0.000020222 0.000019018 -0.000049125 0.000023579 0.000000837 -0.000192788 0.000033548 0.000103515 -0.000070583 -0.000005805 0.000009374 -0.000007917 0.000014260 -0.000006436 0.000036659 -0.000015481 0.000006188 0.000093207 0.000061234 0.000030812 0.000053690 0.000081027 0.000005048 0.000038094 0.000024412 0.000009241 0.000007617 -0.000051895 -0.000051045 -0.000008832 0.000016504 -0.000067005 0.000012958 0.000029027 -0.000030391 -0.000012229 -0.000005706 0.000035252 0.000299184 0.000001129 0.000023555 0.000011442 0.000089698 0.000043463 -0.000014208 0.000008553 0.000006711 0.000003907 0.000012412 -0.000020304 0.000011905 -0.000013896 0.000007421 0.000000000 -0.000002738 0.000002745 0.000005674 0.000007569 -0.000015964 0.000020069 0.000005081 0.000004805 0.000001969 0.000017353 0.000012060 0.000000045 0.000000054 0.000008041 0.000000321 -0.000003647 -0.000026586 -0.000000725 -0.000015777 -0.000003009 321.1893095999998 AuxInfo=1/0/N:23,22,16,21,12,15,20,14,19,8,18,11,13,9,10,24,17,1,2,3,7,6,4,5/E:(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,24.1/rA:35FFFOO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s10;s8;s6;s9;s11;s12s15;s1s2s3s11;s13;s7s14;s13;s18;s20;s21s22;s4s5s18;s6;s12;s14;s15;s16;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037541 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H11F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.1893095999998 0 1 AuxInfo=1/0/N:23,22,16,21,12,15,20,14,19,8,18,11,13,9,10,24,17,1,2,3,7,6,4,5/E:(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,24.1/rA:35FFFOO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s10;s8;s6;s9;s11;s12s15;s1s2s3s11;s13;s7s14;s13;s18;s20;s21s22;s4s5s18;s6;s12;s14;s15;s16;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27654.inp" -scrdir="/scratch/" chk=000037541-Freq.chk nprocshared=8 mem=31GB #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 000037541 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 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 2 2 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 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| 0.000326 0.000065 0.042323 0.011332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.438022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.2258298861 262 620 262 85 85 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 0 321.1893095999998 AuxInfo=1/0/N:23,22,16,21,12,15,20,14,19,8,18,11,13,9,10,24,17,1,2,3,7,6,4,5/E:(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,24.1/rA:35FFFOO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s10;s8;s6;s9;s11;s12s15;s1s2s3s11;s13;s7s14;s13;s18;s20;s21s22;s4s5s18;s6;s12;s14;s15;s16;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258006 0.000000 2.257907 2.272081 0.000000 11.017106 10.487271 10.821532 0.000000 8.744337 8.331286 8.702849 2.309758 0.000000 7.354946 6.683490 6.733489 4.254608 2.654289 0.000000 4.258284 2.964279 2.962853 8.441831 6.522425 4.290953 0.000000 4.906492 4.427852 4.437757 6.385128 4.291208 2.450451 2.495688 0.000000 6.210502 5.397838 5.419049 5.619495 3.848741 1.404306 2.888597 1.454250 0.000000 3.766037 3.077977 3.083660 7.781056 5.686064 3.758550 1.386390 1.449462 2.484662 0.000000 2.424347 2.446786 2.447742 8.716236 6.493877 4.933898 2.424840 2.485050 3.799593 1.440595 0.000000 5.032421 5.090302 5.087009 6.106089 3.870777 2.895795 3.776234 1.430774 2.536106 2.485180 2.838919 0.000000 8.667659 7.926552 7.863076 3.747617 2.958679 1.400037 5.326210 3.773876 2.537118 5.000495 6.244451 4.219721 0.000000 6.480653 5.281840 5.302832 6.517079 5.005891 2.483341 2.455055 2.451316 1.407513 2.785440 4.225984 3.786344 3.127015 0.000000 2.717956 3.511387 3.506994 8.486764 6.200563 5.140512 3.709441 2.847935 4.301312 2.466364 1.398065 2.448620 6.492448 5.084347 0.000000 4.140662 4.726084 4.717720 7.254514 4.981983 4.290951 4.237343 2.456491 3.804862 2.852130 2.448584 1.396560 5.613241 4.906298 1.424208 0.000000 1.428345 1.412817 1.413013 10.160045 7.953552 6.285299 2.845458 3.871610 5.036844 2.552402 1.509363 4.348166 7.548203 5.144054 2.512886 3.828095 0.000000 9.775630 9.097391 9.162135 2.407212 2.445300 2.452680 6.649636 4.883671 3.794734 6.210618 7.363761 5.031616 1.446739 4.484822 7.432049 6.381627 8.735701 0.000000 5.603341 4.193285 4.202136 7.866297 6.201477 3.761411 1.346559 2.789266 2.445845 2.327991 3.640859 4.217317 4.535327 1.423219 4.793875 5.024132 4.191896 5.897090 0.000000 9.131988 8.297906 7.990654 4.868400 4.374660 2.484103 5.455687 4.430290 3.092531 5.422921 6.755687 5.126822 1.426737 3.144055 7.199656 6.488185 7.917474 2.462769 4.465361 0.000000 11.096317 10.364809 10.342003 2.753374 3.697386 3.751897 7.780894 6.191380 5.005323 7.468943 8.675683 6.399598 2.483704 5.472540 8.793473 7.752176 10.013444 1.423469 6.892727 2.825051 0.000000 10.523184 9.664794 9.317201 5.023306 5.152942 3.758367 6.788537 5.828298 4.488600 6.820305 8.155143 6.455778 2.461920 4.444249 8.581853 7.820252 9.300702 2.826348 5.721230 1.404281 2.430474 0.000000 11.444449 10.628269 10.424922 4.155005 4.896633 4.269553 7.852982 6.599021 5.296929 7.742275 9.034201 7.020261 2.870106 5.468717 9.313092 8.395495 10.276425 2.461694 6.830749 2.459711 1.402284 1.419449 0.000000 9.715095 9.174891 9.442310 1.394490 1.274328 2.869951 7.071914 5.010993 4.237088 6.409328 7.379890 4.816816 2.531404 5.193597 7.222072 6.039982 8.818117 1.469975 6.528037 3.816071 2.502286 4.295100 3.796507 0.000000 7.395760 6.879635 7.088147 3.733495 1.767690 1.038693 4.827314 2.651893 2.098303 4.059363 5.031641 2.612400 2.038200 3.341195 4.985100 3.946564 6.464994 2.522808 4.501889 3.352196 3.939329 4.494954 4.744905 2.361880 0.000000 6.087110 6.163634 6.150106 5.185643 2.992136 2.586415 4.683158 2.198404 2.792206 3.483411 3.933564 1.095125 3.758990 4.182561 3.434032 2.151630 5.442606 4.322566 4.902992 4.829961 5.681131 6.053614 6.433005 3.955024 2.032876 0.000000 7.540990 6.227326 6.275772 6.361748 5.203558 2.772920 3.411608 3.459182 2.185154 3.873018 5.312902 4.707389 2.928472 1.091513 6.162477 5.909229 6.182854 4.218740 2.172396 2.644417 4.986852 3.761771 4.813056 5.137519 3.712246 4.939186 0.000000 2.308554 3.727280 3.719618 9.393450 7.097386 6.208900 4.582808 3.941090 5.394455 3.455615 2.159553 3.434916 7.559790 6.147973 1.093185 2.185866 2.708553 8.458298 5.759109 8.276772 9.825994 9.653139 10.372579 8.171776 5.996704 4.328396 7.231332 0.000000 4.743386 5.616323 5.599888 7.358255 5.140475 4.947524 5.331075 3.448933 4.695557 3.946214 3.432692 2.163378 6.200806 5.891727 2.181147 1.094206 4.693046 6.785417 6.098594 7.168920 8.140427 8.439657 8.889764 6.263031 4.434416 2.475122 6.853389 2.507757 0.000000 6.197109 4.574414 4.585992 8.635090 7.118061 4.655446 2.075038 3.885635 3.434568 3.309330 4.498037 5.313166 5.236561 2.180192 5.746131 6.084059 4.769293 6.592192 1.096450 4.944735 7.452897 6.056105 7.234151 7.339064 5.457411 5.989250 2.487515 6.653163 7.166520 0.000000 8.520297 7.661129 7.188416 5.856905 5.066136 2.740374 4.737009 4.103517 2.832742 4.870282 6.220305 4.998751 2.184951 2.577694 6.813386 6.285895 7.261761 3.457328 3.722319 1.092019 3.915732 2.160752 3.441387 4.705878 3.740687 4.918316 2.147880 7.880601 7.068616 4.130005 0.000000 11.932941 11.240974 11.298006 2.346749 3.955250 4.614125 8.750821 7.045496 5.932441 8.369717 9.524415 7.115417 3.462109 6.474857 9.544823 8.425198 10.898839 2.163861 7.897801 3.917948 1.093187 3.431249 2.175315 2.683678 4.613420 6.303885 6.004824 10.547915 8.711555 8.475005 5.008437 0.000000 10.987337 10.088317 9.594040 6.089631 6.228382 4.639615 7.145690 6.487953 5.160459 7.334904 8.684528 7.222671 3.446220 4.890281 9.213502 8.554296 9.726723 3.921712 6.020031 2.159324 3.424496 1.095711 2.182760 5.389927 5.460592 6.910308 4.133421 10.277965 9.222225 6.195731 2.470683 4.341830 0.000000 12.512613 11.676097 11.437260 4.784020 5.844856 5.363383 8.867482 7.683873 6.372766 8.806900 10.108182 8.101830 3.963905 6.469969 10.395696 9.471383 11.332653 3.453732 7.801567 3.449089 2.172746 2.188387 1.093846 4.673675 5.819475 7.493130 5.744364 11.452841 9.944154 8.127962 4.340357 2.517790 2.520937 0.000000 11.046682 10.611056 11.053582 0.994649 2.352567 4.739170 8.791422 6.633722 6.049244 8.023545 8.834211 6.184575 4.477017 7.048917 8.477746 7.206204 10.288551 3.253251 8.336800 5.703021 3.742156 5.967790 5.144375 1.955408 4.036668 5.235677 7.001858 9.314953 7.191364 9.159500 6.639782 3.309587 7.044573 5.772527 0.000000 C17H11F3N2O2 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 0 321.1893095999998 AuxInfo=1/0/N:23,22,16,21,12,15,20,14,19,8,18,11,13,9,10,24,17,1,2,3,7,6,4,5/E:(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,24.1/rA:35FFFOO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s10;s8;s6;s9;s11;s12s15;s1s2s3s11;s13;s7s14;s13;s18;s20;s21s22;s4s5s18;s6;s12;s14;s15;s16;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5683402 0.1085778 0.0955284 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= 13861 NPrTT= 72927 LenC2= 11389 LenP2D= 36515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.18D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1212.13719089927 -1212.25836062730 -0.121169728026 -1212.40317353939 -0.144812912092 -1211.35521158540 1.047961953991 -1212.38390915801 -1.028697572612 -1212.50104726580 -0.117138107790 -1212.50301404907 -0.001966783264 -1212.50348933587 -0.000475286800 -1212.50360785455 -0.000118518684 -1212.50362748688 -0.000019632324 -1212.50356730429 0.000060182584 -1212.50356723710 0.000000067188 -1212.50356767380 -0.000000436693 -1212.50356778528 -0.000000111482 -1212.50356784681 -0.000000061532 -1212.50356784829 -0.000000001477 -1212.50356784845 -0.000000000157 -1212.50356784848 -0.000000000037 -1212.50356784844 0.000000000038 -1212.50356785 19 1.206930694091e+03 -6.713306462806e+03 2.357646370980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846071. IVT= 228648 IEndB= 228648 NGot= 4160749568 MDV= 3566999090 LenX= 3566999090 LenY= 3566930005 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= 34453 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628078. 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= 34453 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= 1.50D-14 1.00D-09 XBig12= 1.11D+03 2.43D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.65D+02 3.32D+00. 105 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.04D+00 7.64D-02. 105 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 8.69D-04 2.65D-03. 94 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.95D-07 2.92D-05. 23 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.11D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.83D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.391 15.472 238.636 1.449 -6.374 103.493 676.784 14.239 544.339 7.944 -25.437 181.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2543S Sat May 6 23:01:59 2017 -24.28924 -24.28465 -24.28458 -18.83238 -18.79099 -14.05199 -14.00398 -10.14117 -10.06247 -9.99078 -9.98644 -9.96697 -9.95055 -9.95031 -9.94727 -9.94678 -9.93828 -9.93618 -9.93575 -9.93574 -9.93165 -9.93125 -9.92722 -9.92656 -1.17147 -1.09407 -1.09337 -1.04020 -0.95774 -0.90448 -0.87823 -0.80643 -0.79833 -0.75554 -0.72746 -0.71573 -0.70658 -0.69214 -0.63691 -0.63142 -0.60922 -0.59909 -0.58175 -0.56731 -0.55061 -0.52233 -0.51282 -0.50145 -0.49937 -0.49588 -0.48755 -0.47335 -0.45347 -0.45004 -0.43885 -0.43006 -0.42498 -0.42327 -0.41465 -0.40513 -0.39867 -0.39270 -0.38318 -0.37438 -0.37078 -0.36900 -0.36545 -0.35998 -0.34940 -0.34439 -0.34124 -0.33583 -0.33247 -0.32729 -0.32580 -0.32557 -0.31859 -0.29853 -0.28037 -0.26155 -0.25860 -0.25114 -0.24019 -0.21310 -0.20227 -0.11438 -0.10077 -0.06882 -0.06034 -0.03200 -0.01974 0.01566 0.02111 0.03725 0.06122 0.06664 0.07659 0.08595 0.08944 0.09632 0.10586 0.11240 0.12236 0.12977 0.13275 0.13661 0.13858 0.14690 0.15591 0.15961 0.16487 0.17531 0.18345 0.18917 0.19786 0.20775 0.21780 0.22124 0.22420 0.23259 0.24439 0.24688 0.24909 0.25560 0.25861 0.26197 0.26570 0.27388 0.27880 0.28697 0.28903 0.30070 0.30661 0.31220 0.31846 0.32837 0.33521 0.33823 0.33910 0.34637 0.35017 0.35158 0.35665 0.35885 0.36603 0.37061 0.37191 0.38315 0.38588 0.38666 0.39144 0.39605 0.39846 0.40708 0.41803 0.42843 0.43208 0.43446 0.44383 0.45801 0.45868 0.46831 0.47645 0.49087 0.49923 0.51806 0.52179 0.54040 0.56046 0.57027 0.57180 0.58529 0.59566 0.59733 0.60341 0.60717 0.62238 0.62774 0.63547 0.65176 0.66164 0.66561 0.67463 0.69134 0.70643 0.70999 0.75123 0.75953 0.76715 0.77242 0.78847 0.79996 0.80981 0.84405 0.87033 0.87407 0.89053 0.89485 0.91371 0.91705 0.92516 0.93166 0.94549 0.96472 0.97641 0.98516 0.98808 0.99457 1.01297 1.01924 1.02875 1.04719 1.06944 1.08515 1.09449 1.11161 1.12520 1.13329 1.13871 1.16108 1.18303 1.20359 1.21567 1.22295 1.24458 1.26172 1.31107 1.32833 1.38926 1.43603 1.45753 1.48979 1.50961 1.61809 1.70977 1.79946 1.89990 2.23612 22.22324 22.27639 22.41700 22.46474 22.47219 22.53386 22.54913 22.56238 22.56441 22.61324 22.64811 22.65593 22.66981 22.69176 22.71883 22.75076 22.76907 31.52563 31.55036 41.44476 41.52648 52.92182 52.96194 53.08790 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 N 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 -0.178836 -0.153005 -0.153148 -0.428481 -0.321504 -0.509356 -0.008100 0.251302 0.332719 -0.111139 0.228277 -0.363960 0.351816 -0.318298 -0.371232 -0.256215 0.270376 0.040510 -0.388119 -0.366613 -0.294895 -0.216938 -0.250972 0.155379 0.377908 0.241644 0.261554 0.273029 0.240587 0.245844 0.274272 0.277968 0.235868 0.240048 0.391712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O N N C C C C C C C C C C C C C C C C C -0.178836 -0.153005 -0.153148 -0.036769 -0.321504 -0.131449 -0.008100 0.251302 0.332719 -0.111139 0.228277 -0.122315 0.351816 -0.056744 -0.098203 -0.015629 0.270376 0.040510 -0.142275 -0.092342 -0.016927 0.018930 -0.010924 0.155379 0.00000 -3.17039373e+00 5.65411397e-01 -4.18834504e-01 3.58391371e+02 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