Gaussian 09 GINC-KIMIK2077 CBGUSER 000036963 EM64L-G09RevD.01 4-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 321.12672239999984 0 1 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35FFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s13;s16;s16;s18;s19;s7s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21250.inp" -scrdir="/scratch/" chk=000036963.chk nprocshared=4 mem=3GB #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 000036963 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 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 17 18 18 19 19 20 20 21 21 14 14 14 15 15 15 22 11 30 12 31 11 12 13 23 14 15 16 24 17 25 26 18 19 27 28 29 20 32 21 33 22 34 22 35 1.3502 1.3498 1.3544 1.3526 1.3479 1.355 1.3392 1.4349 0.9727 1.4316 0.9716 1.5805 1.5724 1.5558 1.1001 1.531 1.5383 1.5129 1.0949 1.5258 1.0911 1.0927 1.384 1.3842 1.0944 1.0937 1.0955 1.3949 1.086 1.3949 1.0814 1.3949 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 17 17 25 1 1 1 2 2 3 4 4 4 5 5 6 12 12 18 13 13 13 27 27 28 16 16 20 16 16 21 18 18 22 19 19 22 7 7 20 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 30 31 12 13 23 13 23 23 10 14 15 14 15 15 10 16 24 16 24 24 17 25 26 25 26 26 2 3 11 3 11 11 5 6 11 6 11 11 18 19 19 27 28 29 28 29 29 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21 108.0591 107.7316 114.3997 112.7458 106.2645 110.0961 105.3029 107.4427 109.3555 105.9589 104.7445 114.1794 112.0895 109.9017 110.7661 104.9356 106.6264 116.0299 110.9604 106.9457 113.0648 110.4417 111.792 106.1202 107.6079 107.4967 107.5172 107.0123 112.1106 106.7799 112.1434 110.9754 107.6087 107.0154 111.0756 106.7538 113.1611 110.9236 119.2277 119.2197 121.5526 111.3521 111.9391 109.7208 109.0088 107.835 106.8 119.2239 121.2674 119.5084 119.2259 123.9435 116.8032 120.0077 120.0164 119.9759 119.9977 120.0648 119.9363 119.9971 120.0107 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 30 30 30 31 31 31 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 24 24 10 10 10 25 25 25 26 26 26 12 12 19 19 12 12 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 35 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 14 15 10 16 24 8 14 15 8 14 15 8 14 15 9 16 24 9 16 24 9 16 24 17 25 26 17 25 26 17 25 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 18 19 18 19 18 19 27 28 29 27 28 29 27 28 29 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 7 21 7 21 7 20 7 20 179.7727 -56.7236 59.4677 67.7088 -166.3548 -53.1217 51.6773 -66.8231 167.3794 178.4962 59.9958 -65.8018 -64.0589 177.4407 51.6431 62.9367 -56.5317 -178.8374 -65.2372 175.2944 52.9887 179.2299 59.7615 -62.5443 176.0528 57.3173 -62.324 -54.8701 -173.6056 66.7531 59.3055 -59.43 -179.0713 -60.4091 60.6608 179.9892 60.006 -178.9241 -59.5957 -173.0562 -51.9862 67.3421 178.467 -60.3693 59.5795 59.9988 -178.8374 -58.8886 -68.102 53.0618 173.0106 147.4112 -32.5865 -89.9972 90.0051 34.4037 -145.594 -48.7414 73.5676 -168.0473 72.4702 -165.2208 -46.8357 -172.6911 -50.3822 68.003 -179.9963 0.1753 0.0014 -179.827 -179.9927 1.9739 0.0096 -178.0238 -0.0125 -179.9657 179.819 -0.1342 -0.0096 -179.6045 178.1626 -1.4322 179.9693 0.0125 -0.0775 179.9656 -179.9582 -0.0013 -0.3628 179.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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= 12561 NPrTT= 65481 LenC2= 11158 LenP2D= 36159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.07D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00340 0.00435 0.00621 0.00824 0.00939 0.01139 0.01227 0.01636 0.01772 0.02140 0.02155 0.02157 0.02160 0.02188 0.02220 0.02251 0.02275 0.03399 0.03784 0.04633 0.04725 0.04824 0.05359 0.05499 0.05643 0.05709 0.05863 0.07100 0.07725 0.08054 0.08428 0.08522 0.08855 0.09230 0.09819 0.12258 0.15421 0.15751 0.15918 0.15975 0.15989 0.16002 0.16071 0.16322 0.16623 0.17796 0.18810 0.19746 0.21019 0.21560 0.21997 0.22095 0.23471 0.23978 0.24209 0.24456 0.24904 0.24968 0.25404 0.25752 0.26020 0.27415 0.27626 0.28594 0.29504 0.30202 0.32307 0.33663 0.34148 0.34186 0.34219 0.34334 0.34533 0.34900 0.35224 0.35277 0.35307 0.35604 0.36257 0.40135 0.40976 0.41995 0.42443 0.42939 0.45154 0.45432 0.46961 0.47111 0.47982 0.48463 0.48943 0.52902 0.53148 0.53213 0.54319 0.55883 0.56433 0.58530 RFO step: Lambda=-1.39829041D-08. 1 2 0.00048066 0.00000010 0.00000010 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.63632 2.69505 2.65988 2.66411 2.67081 2.66204 2.66889 2.73378 1.87878 2.76674 1.86933 2.96440 2.97401 2.95309 2.09186 2.98131 2.99833 2.88407 2.10242 2.92077 2.08176 2.09375 2.67611 2.67175 2.08884 2.08883 2.08708 2.66653 2.07355 2.66849 2.06364 2.65563 2.06679 2.65358 2.06717 1.94045 1.91828 2.02615 2.00763 1.78391 1.91506 1.83896 1.87253 1.85348 1.90967 1.86141 2.02772 1.91816 1.88666 1.96881 1.88273 1.90264 2.02600 1.80575 1.87154 1.95454 1.94442 1.92601 1.88637 1.91872 1.82937 1.83299 1.89255 1.96514 1.85375 1.92599 1.98409 1.86429 1.86499 2.00004 1.84779 1.93398 1.94430 2.08144 2.11792 2.08322 1.93131 1.96355 1.92948 1.88272 1.88017 1.87350 2.11114 2.09961 2.07244 2.10509 2.07638 2.10168 2.05893 2.12720 2.09704 2.06546 2.12255 2.09517 2.06800 2.07281 2.14233 3.09626 -0.98569 1.05098 1.04124 -2.98095 -0.95419 1.07869 -1.04897 3.08569 -2.93479 1.22073 -0.92779 -0.91217 -3.03983 1.09483 1.10741 -1.07780 -3.12244 -1.20572 2.89226 0.84762 3.06668 0.88148 -1.16316 2.59617 0.48110 -1.54347 -1.36433 2.80379 0.77922 0.62497 -1.49010 2.76852 -0.63587 1.40594 -2.79685 1.46181 -2.77956 -0.69917 -2.65650 -0.61469 1.46570 -2.78948 -0.67849 1.37385 1.49176 -2.68044 -0.62809 -0.73757 1.37343 -2.85742 2.89522 -0.20897 -1.15953 2.01946 0.84823 -2.25597 -1.09265 1.01470 3.10900 1.05559 -3.12024 -1.02594 3.04286 -1.13298 0.96132 -3.12646 0.01683 -0.02151 3.12178 3.12163 -0.01166 0.01747 -3.11581 0.00911 -3.13860 -3.13415 0.00133 -0.00134 -3.14062 3.13183 -0.00745 3.13899 0.00770 0.00341 -3.12788 3.14036 -0.01156 -0.00351 3.12775 -0.00002 -0.00002 0.00004 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00008 -0.00004 0.00004 0.00005 -0.00004 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0.00022 0.00030 0.00025 -0.00024 -0.00017 -0.00021 -0.00028 -0.00021 -0.00025 -0.00024 -0.00016 -0.00020 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00006 -0.00005 -0.00003 -0.00007 -0.00007 -0.00008 -0.00006 -0.00007 -0.00002 -0.00003 0.00056 0.00057 0.00057 0.00048 0.00049 0.00049 0.00050 0.00052 0.00051 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00008 -0.00007 0.00010 0.00002 0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00001 0.00002 -0.00004 -0.00010 0.00005 0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00009 0.00003 -0.00004 -0.00001 0.00007 -0.00001 -0.00006 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0.00004 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00008 0.00016 -0.00011 0.00014 0.00007 -0.00002 0.00007 0.00002 0.00002 0.00000 0.00003 -0.00007 0.00005 0.00001 0.00001 -0.00011 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00009 -0.00007 0.00001 0.00001 -0.00007 0.00003 0.00004 -0.00006 0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00002 0.00000 0.00007 -0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00007 -0.00005 0.00005 -0.00002 0.00002 -0.00007 -0.00001 0.00005 0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00097 -0.00102 -0.00102 -0.00044 -0.00043 -0.00044 0.00007 0.00014 0.00015 0.00011 0.00017 0.00018 0.00011 0.00018 0.00019 0.00040 0.00042 0.00043 0.00041 0.00043 0.00044 0.00041 0.00043 0.00044 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00008 -0.00003 -0.00006 0.00001 -0.00037 -0.00024 -0.00030 -0.00039 -0.00026 -0.00031 -0.00039 -0.00026 -0.00032 0.00018 0.00016 0.00008 0.00010 0.00008 0.00000 0.00013 0.00011 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 0.00047 0.00050 0.00047 0.00046 0.00049 0.00047 0.00044 0.00047 0.00044 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 2.63622 2.69498 2.66004 2.66401 2.67095 2.66211 2.66888 2.73385 1.87880 2.76676 1.86933 2.96443 2.97394 2.95314 2.09186 2.98132 2.99821 2.88407 2.10243 2.92074 2.08176 2.09375 2.67610 2.67176 2.08884 2.08884 2.08708 2.66653 2.07355 2.66849 2.06364 2.65563 2.06679 2.65358 2.06717 1.94040 1.91823 2.02624 2.00755 1.78392 1.91508 1.83889 1.87256 1.85352 1.90960 1.86145 2.02769 1.91817 1.88667 1.96881 1.88270 1.90267 2.02603 1.80573 1.87154 1.95461 1.94438 1.92600 1.88637 1.91872 1.82934 1.83305 1.89251 1.96519 1.85373 1.92601 1.98402 1.86428 1.86504 2.00006 1.84773 1.93394 1.94432 2.08143 2.11793 2.08322 1.93131 1.96357 1.92948 1.88272 1.88017 1.87347 2.11114 2.09961 2.07243 2.10509 2.07638 2.10169 2.05893 2.12719 2.09705 2.06546 2.12255 2.09517 2.06801 2.07282 2.14232 3.09529 -0.98671 1.04996 1.04080 -2.98138 -0.95462 1.07876 -1.04883 3.08583 -2.93468 1.22091 -0.92761 -0.91206 -3.03965 1.09501 1.10780 -1.07738 -3.12201 -1.20531 2.89269 0.84806 3.06710 0.88191 -1.16272 2.59613 0.48104 -1.54346 -1.36429 2.80380 0.77930 0.62494 -1.49015 2.76853 -0.63624 1.40570 -2.79714 1.46142 -2.77982 -0.69948 -2.65690 -0.61495 1.46539 -2.78930 -0.67833 1.37393 1.49186 -2.68035 -0.62809 -0.73744 1.37354 -2.85739 2.89520 -0.20901 -1.15956 2.01942 0.84819 -2.25602 -1.09218 1.01519 3.10947 1.05606 -3.11975 -1.02548 3.04329 -1.13252 0.96176 -3.12648 0.01685 -0.02152 3.12181 3.12163 -0.01161 0.01746 -3.11578 0.00914 -3.13859 -3.13416 0.00130 -0.00132 -3.14060 3.13180 -0.00748 3.13898 0.00768 0.00342 -3.12789 3.14034 -0.01156 -0.00352 3.12776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.002697 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 17 18 18 19 19 20 20 21 21 14 14 14 15 15 15 22 11 30 12 31 11 12 13 23 14 15 16 24 17 25 26 18 19 27 28 29 20 32 21 33 22 34 22 35 1.3951 1.4262 1.4075 1.4098 1.4133 1.4087 1.4123 1.4467 0.9942 1.4641 0.9892 1.5687 1.5738 1.5627 1.107 1.5776 1.5866 1.5262 1.1126 1.5456 1.1016 1.108 1.4161 1.4138 1.1054 1.1054 1.1044 1.4111 1.0973 1.4121 1.092 1.4053 1.0937 1.4042 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 17 17 25 1 1 1 2 2 3 4 4 4 5 5 6 12 12 18 13 13 13 27 27 28 16 16 20 16 16 21 18 18 22 19 19 22 7 7 20 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 30 31 12 13 23 13 23 23 10 14 15 14 15 15 10 16 24 16 24 24 17 25 26 25 26 26 2 3 11 3 11 11 5 6 11 6 11 11 18 19 19 27 28 29 28 29 29 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21 111.1796 109.9094 116.09 115.0286 102.2104 109.7251 105.3648 107.288 106.1965 109.4158 106.651 116.1799 109.9026 108.0975 112.8043 107.8726 109.013 116.0814 103.4617 107.2316 111.987 111.407 110.3524 108.0809 109.9346 104.8149 105.0224 108.4354 112.594 106.212 110.3511 113.6799 106.8159 106.8559 114.5936 105.8708 110.8086 111.4 119.2577 121.3481 119.3599 110.6558 112.503 110.5513 107.8717 107.7256 107.3438 120.9592 120.2988 118.7419 120.6126 118.9681 120.4176 117.9678 121.8795 120.1518 118.342 121.6133 120.0446 118.4878 118.7635 122.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 30 30 30 31 31 31 12 12 12 13 13 13 23 23 23 11 11 11 13 13 13 23 23 23 11 11 11 12 12 12 23 23 23 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 24 24 10 10 10 25 25 25 26 26 26 12 12 19 19 12 12 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 14 15 10 16 24 8 14 15 8 14 15 8 14 15 9 16 24 9 16 24 9 16 24 17 25 26 17 25 26 17 25 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 18 19 18 19 18 19 27 28 29 27 28 29 27 28 29 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 7 21 7 21 7 20 7 177.4025 -56.4756 60.2166 59.6588 -170.7958 -54.6709 61.8045 -60.1017 176.7969 -168.1509 69.943 -53.1585 -52.2635 -174.1697 62.7289 63.4496 -61.7535 -178.9026 -69.0827 165.7141 48.565 175.7081 50.5049 -66.6442 148.7494 27.565 -88.4342 -78.1702 160.6454 44.6462 35.8082 -85.3762 158.6245 -36.4327 80.5545 -160.2476 83.7555 -159.2573 -40.0594 -152.2064 -35.2192 83.9787 -159.8255 -38.8745 78.7161 85.4715 -153.5776 -35.987 -42.2595 78.6915 -163.718 165.884 -11.9733 -66.436 115.7067 48.6 -129.2573 -62.6042 58.1379 178.1325 60.4811 -178.7768 -58.7822 174.3428 -64.915 55.0795 -179.1327 0.9641 -1.2323 178.8646 178.8564 -0.6678 1.0012 -178.523 0.5219 -179.8286 -179.5734 0.0761 -0.0768 -179.9441 179.4405 -0.4268 179.8511 0.4412 0.1953 -179.2146 179.9294 -0.6623 -0.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.12672239999984 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35FFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s13;s16;s16;s18;s19;s7s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.177603 0.000000 2.174273 2.170711 0.000000 4.230988 3.398661 2.757747 0.000000 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7.097089 2.462840 3.312883 2.507142 3.106460 0.000000 5.865257 6.495843 4.988070 5.226286 6.271037 4.505341 7.922498 5.145282 3.810912 2.846380 4.376970 2.957052 2.217763 5.270928 4.931851 4.100778 1.105362 4.267129 5.382102 5.626632 6.519176 6.588030 2.847573 2.127693 3.101057 2.594515 1.787060 0.000000 6.415891 6.517278 4.948262 4.697678 6.253337 4.417734 9.488631 5.855962 4.765754 3.536514 4.768745 4.180828 2.192520 5.511025 4.859974 5.519208 1.104434 5.807160 6.737597 7.192104 7.968673 8.130429 3.674102 3.632159 2.494013 2.502434 1.784650 1.780295 0.000000 2.836019 2.799005 4.012042 3.819495 2.320052 3.418760 5.858685 0.994207 4.475025 3.309365 2.029911 3.957513 4.623446 2.641966 2.622981 3.746719 5.753733 4.206747 3.925357 4.751452 4.503662 4.855817 3.396716 4.940747 4.668863 5.135506 5.683820 6.090914 6.679419 0.000000 3.254602 4.602477 2.689377 4.905309 5.868556 5.324354 7.317667 4.329002 0.989205 2.723800 3.481350 2.026939 2.767622 3.234814 4.742919 3.285116 3.710756 4.497470 3.718265 5.718238 5.120338 5.937423 3.711221 2.349532 3.585740 2.047995 4.606783 3.548049 4.226684 5.065404 0.000000 5.403862 6.463707 5.940462 6.102057 5.772060 4.580494 4.581605 3.693399 4.131181 3.129397 4.095278 2.742721 4.212804 5.334841 5.000758 2.185717 4.085846 1.097278 3.441140 2.164302 3.924590 3.406264 2.462352 2.610684 5.014210 4.858362 3.905320 3.624140 5.153964 4.595087 4.721388 0.000000 2.716044 4.880300 4.338802 6.305424 6.053964 6.209311 4.597872 3.629362 2.330076 3.883908 3.943924 2.758770 5.052004 3.759941 5.520860 2.164945 5.979384 3.427507 1.092031 3.927304 2.179003 3.415749 4.452704 3.591795 5.803690 4.896208 6.472721 5.659129 6.857478 4.123474 3.275712 4.337688 0.000000 6.615664 7.868036 7.800582 8.039970 7.109300 6.427728 2.644859 4.850210 5.856335 5.309295 5.816206 4.732963 6.611521 6.914209 6.752589 3.460634 6.601184 2.194857 3.928883 1.093697 3.448176 2.171416 4.687196 4.821164 7.354095 7.200510 6.351177 6.103637 7.668996 5.454887 6.665512 2.516549 5.020789 0.000000 4.698797 6.643686 6.679390 8.210536 7.351320 7.685574 2.647561 4.811033 4.774836 5.799329 5.723911 4.754491 7.190407 5.801798 7.159362 3.454709 7.927611 3.921027 2.193185 3.447773 1.093898 2.169464 5.988384 5.426839 7.929008 7.242313 8.196280 7.505224 8.918085 5.072539 5.748846 5.018128 2.538430 4.335694 0.000000 0.4247155 0.1813251 0.1755861 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 12561 NPrTT= 65481 LenC2= 11051 LenP2D= 35559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1350.55911752256 -1350.56477116951 -0.005653646953 -1350.96896793637 -0.404196766859 -1351.00051278530 -0.031544848925 -1351.00696233264 -0.006449547345 -1351.00879181004 -0.001829477399 -1351.00887142743 -0.000079617387 -1351.00887940816 -0.000007980733 -1351.00885789204 0.000021516124 -1351.00885996513 -0.000002073095 -1351.00885980115 0.000000163983 -1351.00886005075 -0.000000249599 -1351.00886005658 -0.000000005831 -1351.00886005751 -0.000000000930 -1351.00886005756 -0.000000000050 -1351.00886005764 -0.000000000085 -1351.00886006 16 1.347089691517e+03 -7.551177481078e+03 2.670941868721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. -8.65868400e-01 -1.08512232e+00 -3.03111726e-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 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013141152 0.019576414 0.033062436 -0.009069847 0.054678903 0.009764114 -0.045472743 -0.023560140 0.014260456 -0.048840230 -0.019064530 -0.001202344 -0.009566872 0.051082803 0.007180857 0.018280472 -0.004026615 -0.041354918 0.044465335 0.026671932 -0.006778590 0.014149616 -0.007203776 -0.009933382 0.011764439 -0.021505394 0.015015973 -0.000689984 -0.001920166 0.002520009 0.015268148 -0.006908925 -0.004495133 0.007761315 0.011281042 -0.001770640 0.002860974 -0.004198617 -0.004013249 0.008543023 -0.023398531 -0.019294880 0.015792873 -0.028445859 0.014039864 -0.026855058 -0.015706811 -0.000221378 0.001634393 -0.003831876 -0.000251349 0.006128883 -0.000137671 -0.006106004 0.018371741 0.014185227 0.012034246 0.014061651 -0.001739738 -0.013608688 0.004673375 0.009118217 0.008320931 -0.039527873 -0.024404032 0.003577400 0.000585573 0.003559632 -0.005474190 -0.004724342 -0.006043370 -0.015088072 -0.004178226 0.004649790 0.000103476 -0.003589780 0.002970014 0.005135805 0.003825820 -0.002238094 -0.006224697 0.005700339 -0.005443258 0.002546222 -0.004762331 -0.003488665 -0.000631437 0.000683618 0.022278729 0.002087132 -0.011954283 -0.011708545 0.009586754 -0.001602659 -0.005468405 -0.003537738 -0.005365169 -0.004446132 0.001525134 0.005516837 -0.000269707 -0.004101567 0.002989819 0.005106152 0.003327447 0.054678903 0.016337608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.06874142045 -1351.06878533966 -0.000043919211 -1351.06893230822 -0.000146968557 -1351.06893288523 -0.000000577010 -1351.06893384973 -0.000000964501 -1351.06893435986 -0.000000510125 -1351.06893441950 -0.000000059638 -1351.06893442117 -0.000000001673 -1351.06893442134 -0.000000000176 -1351.06893442137 -0.000000000023 -1351.06893442138 -0.000000000015 -1351.06893442 11 1.345083956169e+03 -7.426656573111e+03 2.609998869059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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 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 -24.337073 -24.336326 -24.335333 -24.332510 -24.327078 -24.324904 -24.268530 -18.820601 -18.781509 -10.184419 -10.179718 -10.055908 -9.987157 -9.984671 -9.956542 -9.929157 -9.924048 -9.919759 -9.918271 -9.915282 -9.910832 -9.909908 -1.225994 -1.216783 -1.147836 -1.145936 -1.142735 -1.134069 -1.095875 -1.002129 -0.954734 -0.795525 -0.787590 -0.738140 -0.708765 -0.689503 -0.672916 -0.665115 -0.624210 -0.599395 -0.579130 -0.569769 -0.562581 -0.553186 -0.548924 -0.541475 -0.536263 -0.527653 -0.520401 -0.488613 -0.480993 -0.447705 -0.442987 -0.429935 -0.426354 -0.422148 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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 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 F 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F F F F F F O O C C C C C C C C C C C C C H H H H H H H H H H H H H -0.119297 -0.153125 -0.147295 -0.140967 -0.149988 -0.142092 -0.210345 -0.398607 -0.449057 -0.087558 -0.016226 -0.256027 -0.409871 0.350951 0.363094 0.492306 -0.702020 -0.382007 -0.341404 -0.376396 -0.373377 0.316105 0.255385 0.210213 0.251885 0.195478 0.229281 0.215993 0.232631 0.380949 0.349277 0.222175 0.283911 0.252733 0.253289 0.00000 -7.02304876e-01 -1.24734026e+00 -3.47039630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7851 -3.1704 -0.8821 3.7438 -146.3768 -116.3789 -126.9806 4.3162 -1.4227 2.2290 -16.4647 13.5332 2.9315 4.3162 -1.4227 2.2290 -55.4553 28.9793 0.3560 -8.4720 -20.5112 6.6257 22.3139 6.9241 0.7834 17.1363 -5514.2566 -1523.7211 -1247.9772 -97.5347 -74.5420 15.1292 -84.7877 -138.0462 -53.9961 -1110.4689 -976.1789 -461.8915 30.5593 -37.0028 15.6871 0 -1351.0689344 3.433E-9 1.301E-5 -12.2410963,10.0616032,2.179493,3.2090043,-1.0577103,1.6571936 C01 [X(C13H13F7O2)] -0.7023049 -1.2473403 -0.3470396 @ -0.000021316 -0.000007523 -0.000012308 0.000006005 -0.000019065 0.000001629 -0.000023117 -0.000031227 0.000016580 0.000027715 -0.000000307 -0.000005957 0.000001115 0.000030385 -0.000015334 0.000004176 -0.000011794 -0.000016110 -0.000001321 0.000007172 -0.000000029 0.000013973 0.000003806 0.000006556 0.000006254 -0.000001048 0.000002479 -0.000000510 0.000008007 0.000008237 -0.000023298 -0.000013187 -0.000015026 -0.000005094 -0.000004638 -0.000006471 0.000007604 -0.000016820 -0.000014587 0.000032334 0.000061640 -0.000010289 -0.000029028 -0.000047839 0.000037881 -0.000000353 0.000003589 0.000004079 0.000003159 0.000001655 0.000004909 -0.000000009 0.000000024 0.000004508 -0.000000116 0.000009339 0.000000099 0.000001194 0.000005171 -0.000000751 -0.000002890 0.000005392 0.000000264 -0.000002651 0.000002923 0.000001142 0.000008612 -0.000004260 0.000002205 0.000004848 0.000004151 -0.000001079 -0.000002887 0.000001710 0.000002560 0.000002715 -0.000001499 0.000007270 0.000004021 -0.000003668 0.000002563 0.000000988 -0.000001958 0.000004672 0.000003171 -0.000004774 0.000002232 -0.000008406 0.000004723 -0.000011772 -0.000004183 0.000005826 -0.000002474 0.000001243 0.000000618 0.000001952 -0.000001558 0.000003373 -0.000000566 0.000000472 0.000003391 0.000001641 -0.000002863 0.000006711 -0.000000705 321.12672239999984 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35FFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s13;s16;s16;s18;s19;s7s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000036963 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H13F7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.12672239999984 0 1 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35FFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s13;s16;s16;s18;s19;s7s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18615.inp" -scrdir="/scratch/" chk=000036963-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 000036963 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 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000279 0.000080 0.115853 0.028848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.312854e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2120.5049071560 246 580 246 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 0 321.12672239999984 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35FFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s13;s16;s16;s18;s19;s7s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238658 0.000000 2.273629 2.266278 0.000000 4.236720 2.772513 2.966572 0.000000 4.133779 2.711870 4.104906 2.266683 0.000000 4.917027 4.116928 4.351475 2.263541 2.251851 0.000000 6.567156 8.157166 8.340353 9.160221 8.000957 7.987507 0.000000 2.724767 3.094555 3.703819 3.687389 2.661126 3.042349 5.538746 0.000000 2.781157 4.456450 2.946086 5.061584 5.631695 5.228410 6.355677 3.726523 0.000000 3.334431 3.865186 2.983807 3.293973 3.780224 2.776073 6.588570 2.412388 2.531097 0.000000 2.475160 2.467356 2.500771 2.523251 2.471478 2.476472 6.705905 1.446656 3.181482 1.568695 0.000000 3.314504 4.660841 3.513454 4.738963 5.077010 4.293728 5.736880 3.028349 1.464095 1.573777 2.666276 0.000000 4.266765 4.429239 3.000234 3.129580 4.460826 3.102945 8.048168 3.836649 3.112810 1.562709 2.641421 2.564944 0.000000 1.395082 1.426160 1.407547 2.853160 3.141247 3.802195 7.334956 2.469645 3.049391 2.670865 1.577644 3.278760 3.345910 0.000000 3.763533 2.711898 3.236638 1.409787 1.413331 1.408688 7.886690 2.434272 4.635351 2.583186 1.586646 4.034779 3.061058 2.561552 0.000000 3.593811 5.193486 4.579824 5.677877 5.417370 4.902073 4.211079 2.890540 2.417510 2.630204 3.263139 1.526186 3.954249 3.949681 4.685268 0.000000 5.677633 5.929907 4.523836 4.316180 5.558930 3.719352 8.416202 4.884067 4.056529 2.576728 3.927563 3.243550 1.545603 4.847875 4.182867 4.497818 0.000000 4.815908 6.146884 5.730142 6.270621 5.776190 4.986188 3.701271 3.363030 3.731426 3.255377 3.978410 2.539151 4.553889 5.012403 5.125982 1.416134 4.730982 0.000000 3.311102 5.266992 4.865194 6.390997 5.941094 5.902202 3.706801 3.329227 2.730856 3.696008 3.900188 2.563837 5.023218 4.139524 5.425288 1.413832 5.765470 2.442881 0.000000 5.609593 7.011656 6.873860 7.395452 6.559500 6.016981 2.421323 4.107169 4.862487 4.571760 5.040959 3.846966 5.939166 6.003958 6.149246 2.460175 6.114082 1.411066 2.835428 0.000000 4.373322 6.248980 6.164950 7.500609 6.709003 6.803939 2.423855 4.080365 4.134973 4.898008 4.979855 3.861336 6.309432 5.290987 6.405007 2.454851 6.952257 2.827386 1.412104 2.466072 0.000000 5.389475 7.023328 7.022692 7.914551 6.960737 6.820756 1.412317 4.387172 4.985180 5.217524 5.432661 4.324604 6.659167 6.086335 6.690380 2.798764 7.064792 2.413688 2.418379 1.405296 1.404216 0.000000 4.170239 4.558045 4.018742 3.675535 3.798061 2.394845 6.316643 2.475612 3.429439 1.106964 2.102550 2.150660 2.166928 3.530874 2.721491 2.756622 2.610898 2.862216 4.001878 4.130886 4.995919 5.011997 0.000000 4.387978 5.637262 4.272827 5.321677 5.867133 4.704249 6.139929 3.971631 2.107764 2.128322 3.545070 1.112553 2.607405 4.256039 4.709852 2.138459 2.738673 2.722291 3.305403 4.074821 4.486513 4.757555 2.431984 0.000000 4.530826 4.128969 2.965811 2.262965 3.964350 2.651234 8.793045 4.046912 3.966704 2.216371 2.719631 3.513312 1.101620 3.352527 2.570969 4.813814 2.158549 5.378207 5.818728 6.717713 7.079191 7.430515 2.693619 3.685408 0.000000 4.115847 4.491978 2.592967 3.613558 5.123774 4.085336 8.402898 4.389529 2.696040 2.207715 3.136852 2.688959 1.107966 3.337099 3.770225 4.201049 2.187282 5.046360 5.079621 6.427309 6.453203 6.992532 3.070165 2.732171 1.750812 0.000000 6.136666 6.197569 5.144013 4.335379 5.319500 3.228593 8.383113 4.847047 4.800093 2.853715 4.061448 3.747832 2.194550 5.240741 4.042334 4.763174 1.105366 4.712855 6.109874 6.014355 7.171515 7.097089 2.462841 3.312883 2.507142 3.106460 0.000000 5.865257 6.495842 4.988070 5.226285 6.271037 4.505341 7.922498 5.145283 3.810912 2.846380 4.376970 2.957053 2.217763 5.270928 4.931851 4.100778 1.105362 4.267129 5.382102 5.626633 6.519176 6.588030 2.847574 2.127694 3.101058 2.594516 1.787060 0.000000 6.415890 6.517277 4.948262 4.697677 6.253336 4.417734 9.488631 5.855961 4.765753 3.536513 4.768744 4.180827 2.192520 5.511024 4.859973 5.519208 1.104434 5.807159 6.737597 7.192104 7.968672 8.130428 3.674102 3.632159 2.494013 2.502434 1.784650 1.780295 0.000000 2.836018 2.799004 4.012042 3.819494 2.320052 3.418760 5.858685 0.994207 4.475025 3.309365 2.029910 3.957513 4.623445 2.641966 2.622981 3.746719 5.753733 4.206747 3.925357 4.751452 4.503662 4.855817 3.396715 4.940746 4.668863 5.135505 5.683820 6.090914 6.679418 0.000000 3.254602 4.602477 2.689377 4.905309 5.868556 5.324354 7.317667 4.329002 0.989205 2.723800 3.481351 2.026939 2.767622 3.234814 4.742919 3.285116 3.710755 4.497470 3.718265 5.718238 5.120338 5.937423 3.711221 2.349532 3.585741 2.047994 4.606783 3.548049 4.226684 5.065404 0.000000 5.403862 6.463707 5.940462 6.102057 5.772060 4.580495 4.581605 3.693399 4.131182 3.129397 4.095278 2.742721 4.212805 5.334841 5.000758 2.185717 4.085847 1.097277 3.441140 2.164302 3.924589 3.406264 2.462352 2.610684 5.014211 4.858362 3.905321 3.624141 5.153964 4.595087 4.721388 0.000000 2.716044 4.880299 4.338802 6.305423 6.053964 6.209311 4.597872 3.629362 2.330076 3.883907 3.943924 2.758770 5.052003 3.759940 5.520860 2.164945 5.979384 3.427507 1.092030 3.927303 2.179003 3.415749 4.452703 3.591794 5.803690 4.896207 6.472721 5.659129 6.857478 4.123474 3.275712 4.337688 0.000000 6.615664 7.868036 7.800582 8.039970 7.109300 6.427729 2.644859 4.850210 5.856335 5.309295 5.816206 4.732963 6.611521 6.914209 6.752590 3.460634 6.601184 2.194857 3.928884 1.093697 3.448176 2.171416 4.687197 4.821164 7.354095 7.200509 6.351177 6.103637 7.668996 5.454887 6.665512 2.516549 5.020789 0.000000 4.698796 6.643686 6.679390 8.210536 7.351320 7.685575 2.647561 4.811032 4.774836 5.799329 5.723912 4.754490 7.190407 5.801797 7.159362 3.454710 7.927611 3.921027 2.193185 3.447773 1.093898 2.169465 5.988384 5.426838 7.929008 7.242312 8.196280 7.505224 8.918085 5.072539 5.748846 5.018128 2.538430 4.335694 0.000000 C13H13F7O2 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 0 321.12672239999984 AuxInfo=1/0/N:17,13,18,19,20,21,16,22,10,12,11,14,15,7,1,2,3,4,5,6,9,8/E:(3,4)(5,6)(12,13)(15,16,17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:35FFFFFFFOOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s1s2s3s11;s4s5s6s11;s12;s13;s16;s16;s18;s19;s7s20s21;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247155 0.1813252 0.1755861 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= 12561 NPrTT= 65481 LenC2= 11051 LenP2D= 35559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 238 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1350.61896270649 -1350.54070605559 0.078256650900 -1351.02553431098 -0.484828255383 -1351.06160300386 -0.036068692882 -1351.06720513119 -0.005602127329 -1351.06873634173 -0.001531210545 -1351.06883604002 -0.000099698292 -1351.06884598854 -0.000009948517 -1351.06888028013 -0.000034291589 -1351.06888212918 -0.000001849045 -1351.06888163891 0.000000490264 -1351.06888247686 -0.000000837945 -1351.06888249591 -0.000000019054 -1351.06888249653 -0.000000000624 -1351.06888249666 -0.000000000127 -1351.06888249664 0.000000000024 -1351.06888250 16 1.345084137458e+03 -7.426657061405e+03 2.609999134294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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= 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= 402652584 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= 790000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.22D+02 6.47D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 6.41D+01 1.02D+00. 105 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.84D-01 5.06D-02. 105 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.83D-04 1.59D-03. 82 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 7.24D-08 1.87D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 9.55D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.72D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.701 21.539 139.831 16.194 -8.411 127.383 280.949 46.486 246.923 43.838 -31.663 242.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4649.800S Thu May 4 19:30:05 2017 -24.33707 -24.33632 -24.33533 -24.33252 -24.32707 -24.32491 -24.26852 -18.82059 -18.78150 -10.18442 -10.17972 -10.05591 -9.98715 -9.98466 -9.95655 -9.92917 -9.92403 -9.91976 -9.91827 -9.91527 -9.91082 -9.90991 -1.22599 -1.21679 -1.14784 -1.14593 -1.14274 -1.13407 -1.09587 -1.00213 -0.95473 -0.79553 -0.78759 -0.73814 -0.70876 -0.68949 -0.67292 -0.66511 -0.62421 -0.59940 -0.57913 -0.56976 -0.56258 -0.55319 -0.54892 -0.54148 -0.53626 -0.52765 -0.52040 -0.48861 -0.48100 -0.44770 -0.44299 -0.42993 -0.42635 -0.42215 -0.42144 -0.41535 -0.41297 -0.40743 -0.40245 -0.39847 -0.39445 -0.39182 -0.38693 -0.38563 -0.38423 -0.38137 -0.37600 -0.37202 -0.36802 -0.36564 -0.35400 -0.34392 -0.33732 -0.32905 -0.32458 -0.32253 -0.30886 -0.30428 -0.29278 -0.28720 -0.24602 -0.23528 -0.21567 -0.04829 -0.04249 -0.03778 -0.01921 0.00246 0.00733 0.01785 0.02321 0.03902 0.04796 0.04931 0.06963 0.07549 0.08665 0.09080 0.09997 0.10375 0.12277 0.12685 0.13941 0.14056 0.14547 0.14878 0.15462 0.15703 0.16926 0.17026 0.17972 0.19532 0.19737 0.20636 0.21684 0.22396 0.22986 0.23758 0.24651 0.25682 0.27278 0.27661 0.28798 0.29363 0.30033 0.30484 0.31447 0.31880 0.32493 0.33794 0.34336 0.34668 0.34913 0.35929 0.36414 0.37389 0.37977 0.39541 0.40124 0.40204 0.40720 0.42680 0.43287 0.43658 0.45218 0.46014 0.46736 0.47427 0.48456 0.50716 0.51770 0.52433 0.53677 0.56977 0.58627 0.61439 0.61822 0.63920 0.65299 0.67792 0.69016 0.69939 0.70354 0.73262 0.73774 0.74663 0.76950 0.77661 0.79917 0.81406 0.83287 0.84169 0.86214 0.86817 0.88284 0.89205 0.90079 0.91515 0.91977 0.92543 0.93211 0.95270 0.96467 0.96861 0.97547 0.99010 0.99896 1.01021 1.03436 1.04405 1.05841 1.05893 1.07024 1.09138 1.09930 1.10386 1.10589 1.12179 1.14644 1.16983 1.17334 1.18072 1.20475 1.21392 1.22897 1.24635 1.25778 1.30483 1.32621 1.35261 1.39265 1.43641 1.47137 1.68840 1.79864 1.84728 1.88473 1.90230 1.91969 1.93875 2.12324 2.23587 22.21471 22.30470 22.34880 22.47382 22.51863 22.56288 22.57002 22.60654 22.65093 22.65272 22.67456 22.69424 22.77291 41.49122 41.54747 52.90734 52.91584 52.93135 52.94452 52.99569 53.00649 53.06361 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 F F F F O O C C C C C C C C C C C C C H H H H H H H H H H H H H -0.119415 -0.153118 -0.147321 -0.140931 -0.149973 -0.142110 -0.210350 -0.398720 -0.449264 -0.087590 -0.016264 -0.255416 -0.410000 0.351257 0.363033 0.492207 -0.702000 -0.381876 -0.341527 -0.376422 -0.373371 0.316118 0.255324 0.210147 0.251894 0.195483 0.229273 0.216003 0.232630 0.380956 0.349287 0.222140 0.283882 0.252746 0.253288 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 F F F F F F F O O C C C C C C C C C C C C C -0.119415 -0.153118 -0.147321 -0.140931 -0.149973 -0.142110 -0.210350 -0.017764 -0.099977 0.167734 -0.016264 -0.045269 0.037378 0.351257 0.363033 0.492207 -0.024095 -0.159736 -0.057645 -0.123676 -0.120083 0.316118 0.00000 7.25373276e-01 1.27598094e+00 1.23830773e-01 1.70700759e+02 2.15394677e+01 1.39830777e+02 1.61938318e+01 -8.41116385e+00 1.27383112e+02 -4.3238 0.0009 0.0010 0.0012 5.6761 13.3766 26.3635 39.2505 45.9056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1713 39.2175 45.8030 51.0133 68.6057 87.9212 100.1112 139.5946 148.3248 158.4933 179.1584 184.6339 201.8222 219.2611 253.7080 256.9355 264.1718 288.9011 296.1606 298.7049 312.1813 315.3139 319.3806 352.2225 376.3094 385.2634 411.6909 430.1855 438.6739 458.4722 467.5283 491.4708 508.2244 537.0453 557.8448 581.7067 607.6148 629.0816 654.8506 685.2533 709.1409 760.5826 775.7218 810.5092 819.5943 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