Gaussian 09 GINC-KIMIK2034 CBGUSER 000077532 EM64L-G09RevD.01 9-Jun-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 461.10324799999967 0 1 AuxInfo=1/0/N:29,28,24,27,26,22,20,18,19,21,23,25,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:1.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCCC3C3CC3HHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s16s22;s13s14s15s23;s16s17;s26;s27;s27;s24;s24;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26109.inp" -scrdir="/scratch/" chk=000077532.chk nprocshared=4 mem=7GB #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 000077532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 18 19 20 21 22 23 24 24 26 27 27 28 28 28 29 29 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 24 26 26 19 20 21 22 23 24 25 30 31 27 28 29 32 33 34 35 36 1.3627 1.3645 1.3633 1.3638 1.3607 1.3648 1.3659 1.3618 1.3586 1.3647 1.3562 1.3648 1.3497 1.3523 1.3479 1.4182 1.3668 1.2229 1.5226 1.5235 1.5226 1.5223 1.5212 1.519 1.5087 1.0946 1.096 1.4896 1.498 1.3412 1.0948 1.0949 1.0953 1.0854 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 1 1 1 2 2 19 3 3 3 4 4 18 5 5 5 6 6 18 7 7 7 8 8 19 9 9 9 10 10 20 11 11 11 12 12 21 16 16 16 22 22 30 13 13 13 14 14 15 16 16 17 26 26 28 27 27 27 32 32 33 27 27 35 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 26 2 19 20 19 20 20 4 18 21 18 21 21 6 18 22 18 22 22 8 19 23 19 23 23 10 20 24 20 24 24 12 21 25 21 25 25 22 30 31 30 31 31 14 15 23 15 23 23 17 27 27 28 29 29 32 33 34 33 34 34 35 36 36 116.1979 105.193 108.6211 107.6555 107.4056 108.2637 118.8912 105.0096 108.5359 107.6324 107.615 108.3721 118.8429 105.3832 109.129 108.0051 107.3893 108.2533 117.9803 105.4235 107.2515 107.7757 108.7784 107.7487 119.0631 105.5419 109.7476 108.3826 107.6934 107.8918 116.9783 105.8663 110.0744 108.9051 107.3481 107.5383 116.548 110.7976 107.8786 109.1058 109.8933 109.6035 109.5311 107.6089 108.0049 111.3525 107.2518 110.2684 112.1545 125.3744 110.0716 124.554 120.3152 117.3098 122.375 110.6054 110.2887 111.9924 108.5549 107.7223 107.5473 120.9776 122.2177 116.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 24 24 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 19 19 19 3 3 3 4 4 4 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 19 9 9 9 10 10 10 20 20 20 11 11 11 12 12 12 21 21 21 16 16 17 17 26 26 26 29 29 29 26 26 28 28 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 27 27 24 24 24 26 26 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 28 28 29 29 29 29 22 30 31 17 27 3 4 21 3 4 21 3 4 21 5 6 22 5 6 22 5 6 22 7 8 23 7 8 23 7 8 23 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 16 30 31 16 30 31 16 30 31 13 14 15 13 14 15 13 14 15 28 29 28 29 32 33 34 32 33 34 35 36 35 36 179.9987 59.6689 -59.2453 -0.001 -179.9435 173.2136 60.0693 -63.4616 59.9196 -53.2246 -176.7555 -63.3178 -176.462 60.007 60.2437 -53.5128 -176.0634 173.4881 59.7317 -62.8189 -63.6992 -177.4557 59.9938 -53.6696 59.8912 -176.2378 59.4033 172.9641 -63.1649 -177.4394 -63.8786 59.9924 60.2921 -54.1229 -175.7404 173.9271 59.5121 -62.1054 -63.9611 -178.3761 60.0064 173.0749 58.2966 -62.3001 59.7553 -55.0229 -175.6197 -64.6171 -179.3954 60.0079 -54.9004 64.2223 -175.3608 58.927 178.0497 -61.5334 -179.5592 -60.4365 59.9804 -53.6205 65.761 -174.7861 60.6663 -179.9522 -60.4993 -178.8382 -59.4568 59.9962 29.9502 -150.051 -149.9929 30.0059 -66.8337 53.262 172.9955 113.1675 -126.7368 -7.0032 179.9849 0.2934 -0.0163 -179.7078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 95025 LenC2= 13708 LenP2D= 42330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.64D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00431 0.00494 0.00507 0.00527 0.00576 0.00758 0.01126 0.01372 0.01421 0.01628 0.02142 0.02840 0.02865 0.04301 0.04405 0.04649 0.05095 0.05148 0.05571 0.05655 0.05763 0.05922 0.06948 0.06987 0.07088 0.07166 0.07227 0.07283 0.07902 0.09020 0.09046 0.09265 0.10964 0.13452 0.13824 0.14676 0.14969 0.15180 0.15424 0.15587 0.15938 0.15991 0.15999 0.16003 0.16013 0.19583 0.20214 0.20417 0.20481 0.20989 0.21262 0.21996 0.23936 0.24559 0.24913 0.24946 0.24984 0.25000 0.25000 0.25076 0.25152 0.26061 0.27236 0.28883 0.29264 0.29709 0.30084 0.30178 0.30287 0.30614 0.31922 0.32599 0.33510 0.34137 0.34183 0.34223 0.34276 0.34299 0.35350 0.35392 0.39994 0.41823 0.43860 0.46195 0.50445 0.51573 0.51906 0.52012 0.52106 0.52150 0.52263 0.52328 0.52582 0.52863 0.53084 0.53570 0.54700 0.55200 0.55332 0.57220 0.93689 RFO step: Lambda=-1.19286839D-06. 1 2 3 0.00251971 0.00000414 0.00000000 0.00000205 0.00000018 0.00000018 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 A62 A63 A64 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 2.66638 2.69234 2.67690 2.67931 2.66507 2.69058 2.67522 2.66657 2.69173 2.69123 2.66707 2.67190 2.64119 2.64218 2.64157 2.77266 2.67706 2.36735 2.98544 2.98480 2.98478 2.97793 2.98992 2.88466 2.97778 2.08441 2.08698 2.82465 2.86100 2.57506 2.08743 2.08724 2.08380 2.06928 2.07014 1.99220 1.87318 1.87797 1.87116 1.83287 1.85949 2.13538 1.87118 1.86867 1.86207 1.85408 1.86041 2.13395 1.87618 1.88550 1.90427 1.82750 1.86108 2.09751 1.87787 1.84423 1.86906 1.88988 1.85875 2.11334 1.85502 1.88180 1.94514 1.83131 1.92697 2.01381 1.88266 1.90145 1.88505 1.84053 1.86322 2.08212 1.84368 1.92608 1.93376 1.94093 1.92501 1.89457 1.88541 1.89236 1.89943 1.89923 1.94219 1.94368 2.11681 1.93311 2.23327 2.07763 2.03688 2.16867 1.93929 1.93978 1.93019 1.85738 1.89713 1.89793 2.11529 2.10846 2.05943 3.09041 0.99082 -1.10809 0.00315 -3.13793 3.01222 1.01706 -1.11890 1.02056 -0.97460 -3.11056 -1.09569 -3.09085 1.05637 0.99991 -0.99592 -3.08451 3.00107 1.00524 -1.08335 -1.17844 3.10892 1.02032 -0.92887 1.07899 -3.05292 1.06621 3.07407 -1.05785 -3.08397 -1.07611 1.07516 0.97460 -0.99739 -3.12196 2.99606 1.02408 -1.10050 -1.21540 3.09580 0.97123 3.00020 0.98327 -1.10892 0.99499 -1.02194 -3.11413 -1.17091 3.09535 1.00316 -1.08861 1.00123 3.10412 0.96878 3.05861 -1.12168 3.04104 -1.15231 0.95058 -1.19132 0.88433 3.00673 0.82928 2.90493 -1.25585 2.90991 -1.29763 0.82478 -0.00114 3.14071 3.14101 -0.00033 -1.03254 1.03231 -3.14104 2.10878 -2.10956 0.00028 -3.14037 0.00087 0.00149 -3.14046 0.00008 0.00015 -0.00007 0.00014 -0.00006 0.00013 -0.00003 0.00003 0.00011 0.00008 -0.00003 -0.00003 0.00008 0.00000 0.00008 0.00018 0.00022 0.00021 -0.00007 -0.00005 -0.00011 0.00001 -0.00010 -0.00008 -0.00002 -0.00003 0.00000 -0.00006 -0.00001 0.00007 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00004 -0.00004 0.00008 -0.00005 0.00004 0.00004 -0.00007 -0.00005 0.00002 0.00006 0.00010 0.00001 -0.00014 0.00002 -0.00009 -0.00005 -0.00006 -0.00004 0.00022 0.00003 -0.00001 -0.00009 -0.00010 -0.00002 0.00018 -0.00002 -0.00006 0.00001 -0.00004 -0.00005 0.00014 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00008 -0.00004 -0.00002 0.00000 0.00007 0.00001 -0.00002 -0.00004 0.00002 -0.00002 -0.00004 0.00013 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00006 0.00005 -0.00004 -0.00008 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00005 -0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00005 -0.00005 0.00001 0.00002 -0.00008 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00005 0.00002 0.00004 0.00007 0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00020 -0.00003 0.00005 0.00005 0.00013 0.00008 0.00003 0.00011 0.00005 0.00016 0.00009 0.00001 -0.00001 0.00013 0.00013 -0.00001 0.00000 0.00004 0.00011 0.00008 0.00002 0.00003 0.00005 0.00001 0.00002 0.00000 0.00000 0.00005 0.00006 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00008 -0.00008 0.00010 0.00005 -0.00015 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00014 -0.00003 0.00019 0.00013 -0.00014 -0.00010 -0.00012 0.00002 0.00021 -0.00001 -0.00001 0.00008 -0.00014 -0.00003 0.00009 0.00013 -0.00009 0.00009 -0.00006 -0.00003 -0.00003 -0.00009 0.00002 0.00000 -0.00003 0.00009 0.00001 0.00004 0.00004 0.00000 -0.00011 0.00007 -0.00003 0.00001 -0.00008 0.00006 0.00000 0.00003 -0.00003 -0.00006 0.00010 -0.00003 0.00004 -0.00011 0.00006 -0.00003 0.00003 0.00000 0.00121 0.00129 0.00126 0.00008 0.00018 -0.00001 -0.00014 -0.00015 -0.00006 -0.00019 -0.00020 -0.00016 -0.00029 -0.00030 0.00000 0.00005 0.00009 0.00004 0.00009 0.00013 0.00013 0.00019 0.00022 0.00007 0.00009 0.00017 0.00011 0.00014 0.00022 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0.00101 0.00080 0.00120 0.00169 0.00148 0.00117 0.00103 0.00082 0.00095 0.00080 0.00060 0.00125 0.00111 0.00090 -0.00188 -0.00124 -0.00114 -0.00228 -0.00164 -0.00154 -0.00203 -0.00139 -0.00128 0.00166 0.00191 0.00225 0.00194 0.00219 0.00253 0.00215 0.00240 0.00274 0.00075 0.00078 0.00119 0.00013 0.00016 0.00057 0.00012 0.00015 0.00056 0.00062 0.00056 0.00085 0.00017 0.00011 0.00040 -0.00010 -0.00016 0.00013 0.00135 0.00127 0.00142 0.00134 0.00022 -0.00026 -0.00048 0.00030 -0.00018 -0.00040 -0.00045 -0.00031 -0.00053 -0.00039 2.66658 2.69262 2.67671 2.67960 2.66498 2.69085 2.67514 2.66658 2.69196 2.69138 2.66700 2.67177 2.64131 2.64225 2.64176 2.77302 2.67745 2.36760 2.98516 2.98460 2.98434 2.97794 2.98954 2.88432 2.97763 2.08430 2.08695 2.82445 2.86099 2.57512 2.08734 2.08732 2.08373 2.06925 2.07016 1.99191 1.87285 1.87796 1.87091 1.83323 1.85970 2.13537 1.87082 1.86865 1.86243 1.85454 1.86046 2.13344 1.87590 1.88520 1.90427 1.82744 1.86095 2.09820 1.87773 1.84446 1.86902 1.88968 1.85857 2.11363 1.85454 1.88177 1.94540 1.83115 1.92669 2.01439 1.88243 1.90172 1.88505 1.84033 1.86288 2.08255 1.84349 1.92591 1.93351 1.94156 1.92495 1.89459 1.88528 1.89235 1.89923 1.89932 1.94257 1.94354 2.11664 1.93313 2.23341 2.07760 2.03669 2.16890 1.93945 1.93945 1.93020 1.85708 1.89759 1.89792 2.11541 2.10804 2.05974 3.08669 0.98654 -1.11212 0.00288 -3.13814 3.01167 1.01671 -1.11936 1.02021 -0.97474 -3.11082 -1.09664 -3.09160 1.05552 1.00083 -0.99452 -3.08331 3.00159 1.00624 -1.08255 -1.17724 3.11060 1.02181 -0.92770 1.08002 -3.05210 1.06715 3.07487 -1.05725 -3.08272 -1.07500 1.07606 0.97272 -0.99863 -3.12310 2.99378 1.02243 -1.10203 -1.21742 3.09441 0.96995 3.00186 0.98518 -1.10667 0.99693 -1.01976 -3.11160 -1.16876 3.09775 1.00590 -1.08786 1.00201 3.10530 0.96891 3.05878 -1.12111 3.04116 -1.15216 0.95114 -1.19070 0.88488 3.00758 0.82945 2.90504 -1.25545 2.90981 -1.29779 0.82491 0.00021 -3.14120 -3.14076 0.00101 -1.03232 1.03204 -3.14152 2.10908 -2.10974 -0.00012 -3.14082 0.00056 0.00096 -3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000057 0.009353 0.002520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.774623e-06 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 18 19 20 21 22 23 24 24 26 27 27 28 28 28 29 29 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 24 26 26 19 20 21 22 23 24 25 30 31 27 28 29 32 33 34 35 36 1.411 1.4247 1.4166 1.4178 1.4103 1.4238 1.4157 1.4111 1.4244 1.4241 1.4114 1.4139 1.3977 1.3982 1.3979 1.4672 1.4166 1.2527 1.5798 1.5795 1.5795 1.5759 1.5822 1.5265 1.5758 1.103 1.1044 1.4947 1.514 1.3627 1.1046 1.1045 1.1027 1.095 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 1 1 1 2 2 19 3 3 3 4 4 18 5 5 5 6 6 18 7 7 7 8 8 19 9 9 9 10 10 20 11 11 11 12 12 21 16 16 16 22 22 30 13 13 13 14 14 15 16 16 17 26 26 28 27 27 27 32 32 33 27 27 35 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 26 2 19 20 19 20 20 4 18 21 18 21 21 6 18 22 18 22 22 8 19 23 19 23 23 10 20 24 20 24 24 12 21 25 21 25 25 22 30 31 30 31 31 14 15 23 15 23 23 17 27 27 28 29 29 32 33 34 33 34 34 35 36 36 114.1444 107.3251 107.5999 107.2096 105.0155 106.5411 122.3485 107.2109 107.0668 106.6885 106.2308 106.5938 122.2663 107.4974 108.0313 109.1067 104.7082 106.6322 120.1784 107.5943 105.6666 107.0894 108.2819 106.4988 121.0854 106.2849 107.8191 111.4484 104.9265 110.4071 115.3826 107.8687 108.9451 108.0054 105.4547 106.7547 119.2969 105.635 110.356 110.7962 111.2068 110.2952 108.5509 108.0261 108.4244 108.8292 108.8178 111.2795 111.3646 121.284 110.7592 127.9567 119.0395 116.7047 124.2558 111.113 111.1413 110.5915 106.4199 108.6976 108.7434 121.1972 120.806 117.9967 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 26 26 26 24 24 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 19 19 19 3 3 3 4 4 4 18 18 18 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 19 9 9 9 10 10 10 20 20 20 11 11 11 12 12 12 21 21 21 16 16 17 17 26 26 26 29 29 29 26 26 28 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 26 26 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 28 28 29 29 29 22 30 31 17 27 3 4 21 3 4 21 3 4 21 5 6 22 5 6 22 5 6 22 7 8 23 7 8 23 7 8 23 9 10 24 9 10 24 9 10 24 11 12 25 11 12 25 11 12 25 16 30 31 16 30 31 16 30 31 13 14 15 13 14 15 13 14 15 28 29 28 29 32 33 34 32 33 34 35 36 35 177.0672 56.7696 -63.4886 0.1806 -179.7901 172.5877 58.2735 -64.108 58.4738 -55.8404 -178.2218 -62.7785 -177.0928 60.5258 57.2908 -57.0619 -176.7294 171.9487 57.5959 -62.0715 -67.5195 178.1277 58.4603 -53.2201 61.8218 -174.9196 61.0892 176.131 -60.6103 -176.6986 -61.6567 61.602 55.8404 -57.1462 -178.8751 171.6618 58.6753 -63.0537 -69.6372 177.3763 55.6473 171.8986 56.337 -63.5363 57.0086 -58.553 -178.4263 -67.0882 177.3503 57.4769 -62.3726 57.3661 177.8528 55.5069 175.2457 -64.2677 174.2388 -66.0225 54.4641 -68.2576 50.6682 172.2732 47.5144 166.4403 -71.9548 166.7255 -74.3487 47.2562 -0.0652 -180.0507 -180.0334 -0.019 -59.1602 59.1468 -179.9683 120.8241 -120.8688 0.0161 -179.9297 0.0497 0.0857 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.10324799999967 AuxInfo=1/0/N:29,28,24,27,26,22,20,18,19,21,23,25,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:1.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCCC3C3CC3HHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s16s22;s13s14s15s23;s16s17;s26;s27;s27;s24;s24;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.166430 0.000000 3.517197 2.695950 0.000000 2.702017 2.617282 2.163704 0.000000 2.712752 3.519585 3.624921 4.253434 0.000000 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2.421308 2.379902 3.891927 3.176705 3.207313 3.873146 3.331254 4.775937 5.372518 3.718747 4.827730 4.654897 5.545685 0.000000 2.415524 2.385786 1.416555 1.417829 3.224622 3.887839 2.388821 2.425739 3.289593 4.752972 3.218999 3.881676 4.755599 3.358563 3.704775 5.167616 6.051560 1.579824 0.000000 2.409241 2.409562 3.167138 3.901476 1.410296 1.423794 4.756123 3.277375 2.426111 2.380673 3.771210 5.327823 6.337414 4.994151 6.085633 3.843565 5.234309 1.579489 2.767843 0.000000 3.185038 3.891963 2.405494 2.405011 3.341446 4.785827 1.415664 1.411087 3.659418 5.293447 2.438282 2.386364 3.879832 3.285763 3.055414 6.108048 7.330731 2.766737 1.579475 3.534326 0.000000 3.888161 3.113126 3.194977 4.711624 2.434576 2.407260 5.191166 3.673039 1.424403 1.424136 5.027740 6.181197 7.581778 6.314633 7.061227 2.385412 4.176214 2.735058 3.476185 1.575850 4.234758 0.000000 3.269861 4.748892 3.898418 3.118093 3.764213 5.315445 2.413270 2.400545 4.944245 6.214459 1.411351 1.413907 2.420362 2.457061 2.458044 7.439381 8.683200 3.520654 2.752940 4.296303 1.582197 5.338804 0.000000 4.531799 2.957532 3.411327 4.967826 3.820833 3.002591 5.883599 4.827480 2.439112 2.423716 6.191775 7.310207 8.516716 6.969603 7.712024 1.467229 2.680777 3.284348 4.007894 2.622175 5.124967 1.526495 6.357152 0.000000 3.627517 5.150903 4.661162 3.095381 4.999005 6.131773 3.119481 3.875682 6.234397 7.462289 2.418649 2.401407 1.397658 1.398181 1.397859 8.500710 9.436556 4.192923 3.429373 5.312062 2.725145 6.483692 1.575775 7.301236 0.000000 6.895446 5.033341 5.097361 6.895503 6.124293 5.276021 7.628831 6.793127 4.124032 4.085159 8.524306 9.392121 10.758031 9.198940 9.702444 1.416638 1.252747 5.613178 6.073981 5.025668 7.162156 3.697275 8.548503 2.420747 9.484987 0.000000 8.255787 6.481486 6.234996 8.199629 7.182524 6.536584 8.618778 7.714827 4.962064 4.886521 9.668842 10.384439 11.961307 10.526855 10.888683 2.396283 2.471251 6.950199 7.307544 6.237455 8.243569 4.769857 9.671682 3.738167 10.706380 1.494740 0.000000 8.575454 7.097561 6.545349 8.656385 7.038613 6.774446 8.666967 7.506180 4.748063 4.611745 9.611753 10.211517 12.038039 10.834297 11.108691 2.731758 3.787294 7.280676 7.584097 6.352677 8.270860 4.788225 9.664260 4.197338 10.862155 2.592943 1.513978 0.000000 9.320084 7.387712 7.227075 9.111085 8.455619 7.651015 9.657778 8.936213 6.243942 6.193901 10.878245 11.572301 13.070302 11.543063 11.876761 3.642762 2.886774 8.021716 8.350517 7.431355 9.369773 6.025576 10.826032 4.848319 11.776406 2.433467 1.362662 2.543914 0.000000 4.378468 2.479818 2.703982 4.251553 4.204654 3.499896 5.332726 4.706331 2.707273 3.382478 6.126578 7.073638 8.171500 6.532882 7.117346 2.120219 2.607640 3.048460 3.480454 2.942744 4.753047 2.182886 6.076433 1.103021 6.874605 2.679936 4.065972 4.713911 5.024896 0.000000 4.547456 2.948978 4.189831 5.366836 4.123880 2.664840 6.653729 5.588197 3.388514 2.728271 6.542792 7.924797 8.872712 7.177401 8.197741 2.126744 2.702834 3.513650 4.554375 2.840461 5.782087 2.172404 6.861584 1.104383 7.692461 2.737376 4.107074 4.721096 5.084520 1.792044 0.000000 8.312842 7.014438 6.714604 8.739430 6.589824 6.279175 8.809073 7.406047 4.612162 3.988180 9.328953 10.102284 11.899534 10.720691 11.167923 2.686268 4.091941 7.107132 7.592543 5.992004 8.248741 4.467405 9.539056 4.060566 10.784603 2.888779 2.171893 1.104621 3.270516 4.801961 4.452942 0.000000 8.196072 6.830773 5.894936 8.096793 6.584456 6.645398 7.832248 6.713947 4.088266 4.402787 8.991888 9.398316 11.347387 10.276403 10.378356 2.685416 4.092542 6.868183 6.982776 6.004179 7.527822 4.434576 8.948688 4.057876 10.185719 2.889080 2.172169 1.104518 3.270996 4.468953 4.803226 1.769157 0.000000 9.674524 8.182875 7.548405 9.694305 8.084006 7.855034 9.600001 8.469508 5.766287 5.630368 10.649213 11.164779 13.066081 11.904090 12.105604 3.825968 4.621193 8.374813 8.630854 7.442804 9.270963 5.874933 10.677983 5.293048 11.895159 3.517718 2.163882 1.102700 2.670483 5.774671 5.784890 1.793626 1.794056 0.000000 10.335363 8.446330 8.147976 10.104790 9.325196 8.618677 10.491134 9.738775 7.036939 6.972221 11.784343 12.397345 14.004928 12.544800 12.804161 4.538894 3.981789 9.024423 9.307863 8.374376 10.249415 6.914787 11.721751 5.835297 12.722072 3.453998 2.145162 2.799807 1.095016 6.049942 6.102856 3.571558 3.571394 2.467733 0.000000 9.289022 7.219082 7.282445 8.992615 8.742561 7.732419 9.803365 9.253143 6.653758 6.636119 11.057776 11.816899 13.129828 11.469894 11.860584 4.012083 2.563439 8.027203 8.381245 7.598702 9.532097 6.320090 10.976967 4.976920 11.803314 2.625210 2.141469 3.537170 1.095472 5.002493 5.080343 4.187484 4.188425 3.762418 1.877583 0.000000 0.3658821 0.0813077 0.0803530 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= 281 281 281 281 281 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 17766 NPrTT= 95025 LenC2= 13356 LenP2D= 41037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.73D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 278 278 279 279 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2106.84293037507 -2102.44241135463 4.400519020437 -2106.81901211637 -4.376600761740 -2107.19904096138 -0.380028845005 -2107.28371164376 -0.084670682381 -2107.35643287085 -0.072721227094 -2107.36038346072 -0.003950589864 -2107.36147007326 -0.001086612539 -2107.36157757447 -0.000107501217 -2107.36159179143 -0.000014216955 -2107.36168104633 -0.000089254903 -2107.36168352993 -0.000002483604 -2107.36168207998 0.000001449952 -2107.36168377292 -0.000001692933 -2107.36168381816 -0.000000045245 -2107.36168381894 -0.000000000781 -2107.36168381905 -0.000000000106 -2107.36168381912 -0.000000000074 -2107.36168382 18 2.101954314307e+03 -1.227965900310e+04 4.425159133387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 939524096 MDV= 939333939 LenX= 939333939 LenY= 939241082 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.54965384e-01 -3.08255827e-01 1.14000070e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.032794942 0.026836746 -0.007156763 0.030197219 -0.003493681 -0.036536923 0.033581686 -0.027646818 0.002645190 -0.010889891 -0.013691849 -0.037320414 -0.025498489 0.004461020 0.036195701 0.013610337 0.040320764 -0.019514362 -0.010413474 -0.042519770 -0.008136182 0.017533724 0.006027081 0.037244256 -0.013208287 -0.045723966 0.024789428 0.013889535 0.032496197 0.037509729 0.005752228 0.045666404 0.005888755 -0.020092070 -0.020768357 0.034674892 -0.034547190 0.023597510 0.012238093 0.006407767 0.024152428 -0.037580929 -0.011209969 -0.046195968 -0.001178188 -0.007684010 -0.006571723 0.033123967 -0.008616128 0.019178991 -0.040668694 0.000744094 -0.001316093 0.011334402 -0.002406733 0.005540623 0.003895095 0.009895821 -0.010351572 -0.000742203 -0.001548983 0.003784471 -0.003012094 0.035809170 -0.003582975 -0.028314547 -0.002194084 -0.005586765 -0.001551171 -0.015432548 0.013103433 -0.026970849 -0.001743560 0.000763825 -0.006207243 0.028330507 -0.021768858 0.023616255 -0.003888339 -0.003639499 0.004898540 -0.002794340 -0.001163803 0.003345671 0.015620428 0.003547435 -0.007016438 -0.003609814 0.001299686 -0.007293752 -0.002149467 0.005822460 -0.005240537 -0.005452650 0.001157195 0.005098459 -0.006328337 -0.004110327 0.000961502 0.005487609 -0.000852934 -0.000220009 0.005516148 -0.003042001 0.002894491 0.000127037 0.004270695 -0.005693128 0.046195968 0.019514638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2107.43308669273 -2107.43320037612 -0.000113683394 -2107.43319860995 0.000001766178 -2107.43340986991 -0.000211259962 -2107.43341167449 -0.000001804586 -2107.43341004706 0.000001627438 -2107.43341245835 -0.000002411289 -2107.43341254251 -0.000000084163 -2107.43341254290 -0.000000000393 -2107.43341254293 -0.000000000025 -2107.43341254287 0.000000000060 -2107.43341254 11 2.098803708618e+03 -1.199470447951e+04 4.285374617621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 939524096 MDV= 939333939 LenX= 939333939 LenY= 939241082 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.208631 -0.312472 0.373836 0.170603 0.341182 -0.747728 -0.615119 0.272600 0.277884 0.246887 0.247015 0.218445 0.235863 0.256256 0.00000 1.00309407e+00 -3.52915820e-01 2.51357229e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5496 -0.8970 0.0639 2.7036 -143.8497 -166.1030 -172.2366 -6.4727 5.9013 -1.3549 16.8800 -5.3732 -11.5069 -6.4727 5.9013 -1.3549 167.3604 17.8776 14.3767 1.6049 -49.1351 34.5281 -24.4634 1.4423 1.2382 -4.6845 -11070.4286 -1460.6958 -1382.5278 -397.6563 74.1058 72.0333 -29.4953 -62.8015 -17.9178 -2284.9780 -2377.7986 -467.5374 -19.1310 -36.5029 -0.8745 0 -2107.4334125 5.451E-9 8.91E-5 12.5498999,-3.9948267,-8.5550732,-4.8123081,4.3874903,-1.007298 C01 [X(C12H7F15O2)] 1.0030941 -0.3529158 0.0251357 @ -0.000021137 0.000093463 -0.000009183 0.000056548 0.000063542 -0.000134048 -0.000063005 0.000031746 -0.000061290 -0.000071662 -0.000048650 -0.000121803 0.000008796 -0.000011104 -0.000060676 0.000014044 0.000136339 0.000000144 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0.000000434 -0.000028966 -0.000014865 -0.000022340 -0.000010130 0.000017619 0.000016609 -0.000046698 0.000022656 0.000000845 461.10324799999967 AuxInfo=1/0/N:29,28,24,27,26,22,20,18,19,21,23,25,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:1.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCCC3C3CC3HHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s16s22;s13s14s15s23;s16s17;s26;s27;s27;s24;s24;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000077532 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H7F15O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 461.10324799999967 0 1 AuxInfo=1/0/N:29,28,24,27,26,22,20,18,19,21,23,25,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:1.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCCC3C3CC3HHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s16s22;s13s14s15s23;s16s17;s26;s27;s27;s24;s24;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3444.inp" -scrdir="/scratch/" chk=000077532-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 000077532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000116 0.083908 0.028514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.234792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3503.0927973423 304 724 304 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.10324799999967 AuxInfo=1/0/N:29,28,24,27,26,22,20,18,19,21,23,25,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:1.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCCC3C3CC3HHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s16s22;s13s14s15s23;s16s17;s26;s27;s27;s24;s24;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284299 0.000000 3.622410 2.714840 0.000000 2.740381 2.672681 2.281538 0.000000 2.753806 3.626988 3.845715 4.440774 0.000000 2.693870 2.693057 4.363308 4.751043 2.285513 0.000000 4.410928 4.747343 2.663522 2.741273 4.678314 6.046559 0.000000 3.786666 4.407475 2.796243 3.628342 2.767806 4.639775 2.280994 0.000000 4.428821 3.824577 2.735406 4.641760 2.775415 3.635071 4.379696 2.842997 0.000000 4.771653 4.318824 4.573537 6.023744 2.731391 2.706700 6.331349 4.489629 2.279199 0.000000 2.762700 4.676105 4.460142 3.790408 2.976852 4.561003 3.636426 2.757689 4.906359 5.664849 0.000000 4.629310 6.040984 4.769725 4.320969 4.571598 6.436063 2.698962 2.707784 5.535713 6.933381 2.283777 0.000000 4.610028 6.398007 5.999752 4.480996 5.802172 7.063689 4.245609 4.802271 7.332398 8.422000 2.881503 2.662756 0.000000 2.865299 4.450261 4.700459 2.755806 4.926922 5.545851 3.918017 4.483250 6.362419 7.316046 2.762237 3.628219 2.262255 0.000000 4.542678 5.578742 4.661555 3.069127 5.946920 7.017224 2.798795 4.337273 6.654016 8.181520 3.649111 2.940897 2.267691 2.273715 0.000000 5.935430 4.388886 4.316688 6.189408 4.812886 4.247880 6.713113 5.590415 2.825579 2.736988 7.326720 8.231147 9.710662 8.298277 8.837798 0.000000 6.761762 4.676113 5.134412 6.643208 6.495622 5.339551 7.774577 7.196110 4.762316 4.776818 8.697379 9.654499 10.749620 9.004541 9.599647 2.327952 0.000000 1.410988 1.424725 2.411652 2.399632 2.421309 2.379903 3.891926 3.176705 3.207314 3.873146 3.331254 4.775936 5.372517 3.718746 4.827728 4.654898 5.545685 0.000000 2.415524 2.385786 1.416555 1.417829 3.224622 3.887838 2.388820 2.425738 3.289593 4.752972 3.218999 3.881675 4.755599 3.358563 3.704775 5.167617 6.051560 1.579824 0.000000 2.409241 2.409562 3.167137 3.901475 1.410296 1.423795 4.756122 3.277374 2.426111 2.380673 3.771210 5.327822 6.337414 4.994150 6.085632 3.843566 5.234309 1.579490 2.767842 0.000000 3.185038 3.891963 2.405494 2.405011 3.341446 4.785826 1.415663 1.411087 3.659418 5.293446 2.438282 2.386364 3.879833 3.285763 3.055413 6.108048 7.330731 2.766737 1.579475 3.534325 0.000000 3.888161 3.113126 3.194977 4.711624 2.434576 2.407260 5.191166 3.673039 1.424403 1.424136 5.027740 6.181197 7.581779 6.314633 7.061227 2.385413 4.176214 2.735058 3.476185 1.575850 4.234758 0.000000 3.269861 4.748892 3.898418 3.118093 3.764213 5.315445 2.413271 2.400545 4.944245 6.214458 1.411351 1.413907 2.420362 2.457061 2.458044 7.439381 8.683200 3.520653 2.752939 4.296302 1.582197 5.338804 0.000000 4.531800 2.957533 3.411327 4.967826 3.820834 3.002591 5.883599 4.827479 2.439111 2.423716 6.191775 7.310207 8.516716 6.969603 7.712024 1.467229 2.680777 3.284349 4.007894 2.622176 5.124967 1.526495 6.357152 0.000000 3.627517 5.150903 4.661162 3.095382 4.999006 6.131773 3.119481 3.875683 6.234397 7.462289 2.418650 2.401407 1.397658 1.398181 1.397858 8.500711 9.436556 4.192923 3.429373 5.312062 2.725146 6.483692 1.575775 7.301236 0.000000 6.895446 5.033341 5.097360 6.895502 6.124293 5.276021 7.628830 6.793126 4.124031 4.085159 8.524306 9.392120 10.758031 9.198940 9.702443 1.416637 1.252747 5.613178 6.073981 5.025668 7.162156 3.697275 8.548503 2.420747 9.484987 0.000000 8.255787 6.481486 6.234996 8.199628 7.182524 6.536584 8.618778 7.714826 4.962064 4.886520 9.668842 10.384438 11.961308 10.526855 10.888683 2.396282 2.471251 6.950199 7.307544 6.237455 8.243569 4.769857 9.671681 3.738167 10.706380 1.494740 0.000000 8.575454 7.097561 6.545349 8.656385 7.038613 6.774447 8.666967 7.506180 4.748063 4.611745 9.611753 10.211516 12.038039 10.834297 11.108691 2.731757 3.787294 7.280677 7.584097 6.352677 8.270860 4.788225 9.664260 4.197337 10.862155 2.592942 1.513977 0.000000 9.320084 7.387712 7.227074 9.111084 8.455619 7.651015 9.657777 8.936212 6.243941 6.193900 10.878245 11.572301 13.070301 11.543063 11.876760 3.642761 2.886774 8.021716 8.350516 7.431355 9.369772 6.025575 10.826031 4.848318 11.776406 2.433467 1.362662 2.543913 0.000000 4.378469 2.479819 2.703982 4.251553 4.204654 3.499896 5.332726 4.706330 2.707273 3.382477 6.126578 7.073637 8.171500 6.532882 7.117346 2.120219 2.607640 3.048460 3.480454 2.942744 4.753047 2.182886 6.076433 1.103020 6.874605 2.679936 4.065972 4.713911 5.024895 0.000000 4.547456 2.948978 4.189831 5.366836 4.123880 2.664840 6.653729 5.588196 3.388514 2.728271 6.542792 7.924796 8.872712 7.177402 8.197741 2.126745 2.702834 3.513650 4.554375 2.840461 5.782087 2.172404 6.861584 1.104384 7.692461 2.737376 4.107074 4.721096 5.084520 1.792044 0.000000 8.312842 7.014439 6.714604 8.739430 6.589824 6.279176 8.809073 7.406047 4.612162 3.988180 9.328953 10.102285 11.899534 10.720692 11.167923 2.686268 4.091941 7.107133 7.592544 5.992005 8.248741 4.467405 9.539056 4.060566 10.784603 2.888780 2.171892 1.104621 3.270516 4.801961 4.452942 0.000000 8.196072 6.830773 5.894936 8.096793 6.584456 6.645399 7.832248 6.713946 4.088265 4.402787 8.991888 9.398316 11.347387 10.276402 10.378355 2.685415 4.092542 6.868183 6.982776 6.004179 7.527822 4.434576 8.948687 4.057876 10.185719 2.889080 2.172169 1.104519 3.270996 4.468953 4.803226 1.769157 0.000000 9.674524 8.182875 7.548405 9.694304 8.084006 7.855035 9.600001 8.469507 5.766286 5.630368 10.649213 11.164779 13.066081 11.904090 12.105604 3.825967 4.621193 8.374813 8.630854 7.442804 9.270963 5.874933 10.677983 5.293048 11.895159 3.517718 2.163882 1.102701 2.670482 5.774671 5.784890 1.793626 1.794057 0.000000 10.335364 8.446330 8.147976 10.104790 9.325196 8.618678 10.491134 9.738775 7.036939 6.972221 11.784343 12.397345 14.004929 12.544800 12.804160 4.538894 3.981790 9.024424 9.307864 8.374377 10.249415 6.914787 11.721751 5.835297 12.722072 3.453999 2.145163 2.799807 1.095017 6.049943 6.102857 3.571558 3.571394 2.467732 0.000000 9.289023 7.219082 7.282445 8.992615 8.742561 7.732419 9.803365 9.253142 6.653758 6.636119 11.057776 11.816899 13.129828 11.469894 11.860584 4.012083 2.563439 8.027203 8.381246 7.598702 9.532097 6.320090 10.976967 4.976920 11.803315 2.625210 2.141469 3.537169 1.095472 5.002493 5.080343 4.187484 4.188425 3.762418 1.877583 0.000000 C12H7F15O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.10324799999967 AuxInfo=1/0/N:29,28,24,27,26,22,20,18,19,21,23,25,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,17,16/E:(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)/CRV:1.3,4.3,5.3,28.1/rA:36FFFFFFFFFFFFFFFOO1CCCCCCCCC3C3CC3HHHHHHH/rB:;;;;;;;;;;;;;;;;s1s2;s3s4s18;s5s6s18;s7s8s19;s9s10s20;s11s12s21;s16s22;s13s14s15s23;s16s17;s26;s27;s27;s24;s24;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3658821 0.0813077 0.0803530 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= 17766 NPrTT= 95025 LenC2= 13356 LenP2D= 41037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.73D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 276 279 279 279 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2106.84609600584 -2097.88375126496 8.962344740882 -2106.34739435848 -8.463643093522 -2107.37885435281 -1.031459994329 -2107.38811750177 -0.009263148960 -2107.42588365842 -0.037766156644 -2107.43219602452 -0.006312366106 -2107.43297916090 -0.000783136376 -2107.43307786328 -0.000098702384 -2107.43308582548 -0.000007962198 -2107.43340678883 -0.000320963348 -2107.43340904611 -0.000002257285 -2107.43340802512 0.000001020990 -2107.43340929532 -0.000001270197 -2107.43340936071 -0.000000065392 -2107.43340936337 -0.000000002658 -2107.43340936339 -0.000000000017 -2107.43340936346 -0.000000000075 -2107.43340936 18 2.098803826372e+03 -1.199470467003e+04 4.285374636948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300010 IEndB= 300010 NGot= 402653184 MDV= 402462535 LenX= 402462535 LenY= 402369678 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 2.11D+02 8.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.07D+02 2.61D+00. 108 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 4.93D-01 7.71D-02. 108 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 6.10D-04 2.91D-03. 101 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.12D-07 4.88D-05. 21 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 3.88D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.60D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 557 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.769 -17.784 121.820 -3.708 5.503 132.361 270.688 -33.257 220.121 -16.200 16.169 251.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6049.600S Fri Jun 9 17:28:30 2017 -24.36438 -24.36303 -24.36101 -24.36074 -24.36066 -24.36052 -24.35999 -24.35922 -24.35794 -24.35770 -24.35685 -24.34919 -24.34730 -24.32597 -24.32204 -18.83895 -18.78443 -10.21779 -10.17775 -10.17556 -10.17341 -10.17338 -10.15892 -10.13533 -10.05264 -10.01083 -9.95129 -9.92734 -9.90752 -1.25608 -1.24240 -1.22981 -1.22072 -1.21012 -1.20435 -1.18053 -1.17696 -1.17471 -1.17158 -1.16958 -1.16715 -1.16410 -1.15613 -1.12988 -1.03870 -0.95965 -0.82664 -0.80380 -0.77845 -0.76041 -0.73984 -0.70896 -0.68048 -0.65518 -0.64279 -0.62652 -0.60449 -0.59422 -0.59275 -0.59120 -0.58677 -0.57831 -0.57715 -0.56728 -0.56360 -0.55447 -0.54454 -0.54059 -0.53900 -0.53439 -0.52232 -0.51235 -0.49644 -0.46472 -0.46046 -0.45824 -0.45441 -0.45389 -0.44858 -0.44368 -0.44048 -0.43756 -0.43108 -0.42736 -0.42492 -0.42363 -0.42257 -0.41931 -0.41725 -0.41503 -0.41235 -0.41133 -0.40902 -0.40820 -0.40444 -0.40259 -0.40247 -0.39838 -0.39736 -0.39449 -0.39342 -0.39132 -0.38597 -0.38152 -0.37733 -0.37128 -0.36589 -0.36459 -0.36047 -0.35259 -0.34461 -0.33335 -0.28846 -0.25633 -0.25482 -0.11039 -0.10932 -0.10749 -0.08190 -0.07837 -0.05186 -0.04823 -0.01484 -0.01276 -0.00181 0.00540 0.01067 0.02464 0.02845 0.03713 0.05200 0.06265 0.07182 0.07666 0.08019 0.09547 0.09824 0.10208 0.11039 0.11644 0.12350 0.13015 0.13612 0.14190 0.15785 0.15969 0.16698 0.17360 0.19382 0.20006 0.20672 0.21592 0.21992 0.22381 0.22896 0.23314 0.24381 0.25404 0.25745 0.26286 0.27138 0.28056 0.28440 0.29418 0.29754 0.30667 0.31011 0.32506 0.33281 0.34105 0.35626 0.36153 0.36454 0.37960 0.39639 0.40714 0.41137 0.42237 0.42261 0.43556 0.44764 0.45158 0.46583 0.48251 0.50253 0.53286 0.54083 0.54693 0.57866 0.59591 0.61471 0.64825 0.65430 0.66050 0.67408 0.68916 0.69806 0.72013 0.73003 0.73546 0.74503 0.75175 0.76269 0.76922 0.77695 0.78441 0.79614 0.81097 0.82355 0.82918 0.83142 0.85069 0.85843 0.86631 0.88199 0.88775 0.89161 0.90835 0.91355 0.92286 0.93477 0.95107 0.95335 0.96066 0.98204 0.98660 0.99216 1.00407 1.00591 1.01628 1.02553 1.02804 1.03804 1.04885 1.06078 1.06369 1.06783 1.07412 1.08429 1.08899 1.09496 1.10897 1.11434 1.12013 1.12983 1.13997 1.16152 1.18278 1.19891 1.20237 1.20418 1.21448 1.23951 1.27580 1.29687 1.30255 1.34500 1.38147 1.63731 1.72645 1.73716 1.74788 1.82629 1.83237 1.87366 1.93244 1.96235 1.96697 1.99203 2.00890 2.05633 2.06018 2.07855 2.08900 2.11231 22.09693 22.21545 22.29053 22.30936 22.36080 22.39840 22.40851 22.42593 22.50961 22.52797 22.61198 22.66751 41.48405 41.52562 52.84194 52.85318 52.87963 52.88958 52.92306 52.93713 52.94088 52.94921 52.95723 52.96801 52.96853 52.97684 52.97987 52.99659 53.00104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F F F F F F F F F F F F F F F O O C C C C C C C C C C C C H H H H H H H -0.119351 -0.134842 -0.126625 -0.123681 -0.124058 -0.135571 -0.118586 -0.115803 -0.147138 -0.145191 -0.120087 -0.122711 -0.120374 -0.126283 -0.123018 -0.263094 -0.234380 0.239215 0.244090 0.237756 0.256616 0.248834 0.209051 -0.312339 0.373733 0.170632 0.341251 -0.747760 -0.615238 0.272555 0.277861 0.246902 0.247023 0.218463 0.235881 0.256267 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 25 26 27 28 29 F F F F F F F F F F F F F F F O O C C C C C C C C C C C C -0.119351 -0.134842 -0.126625 -0.123681 -0.124058 -0.135571 -0.118586 -0.115803 -0.147138 -0.145191 -0.120087 -0.122711 -0.120374 -0.126283 -0.123018 -0.263094 -0.234380 0.239215 0.244090 0.237756 0.256616 0.248834 0.209051 0.238077 0.373733 0.170632 0.341251 -0.035373 -0.123090 0.00000 1.00361555e+00 -3.21734648e-01 1.46024691e-01 1.85768790e+02 -1.77843642e+01 1.21819531e+02 -3.70849544e+00 5.50337054e+00 1.32361224e+02 -4.3911 -0.0009 -0.0002 0.0006 1.7633 3.0174 5.3643 20.1585 24.4099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0431 20.1332 24.3744 37.5702 41.7297 45.3899 61.0615 67.0845 75.1757 88.4827 113.9654 123.8580 128.0111 135.9036 153.6469 166.6116 175.3202 179.3858 194.2091 204.6202 210.4299 232.3013 244.8280 249.4056 254.4510 272.4229 278.8529 288.0889 290.5654 299.9648 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