Gaussian 09 GINC-KIMIK2074 CBGUSER 000265046 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.1899095999998 0 1 AuxInfo=1/0/N:17,18,21,20,15,13,19,14,12,16,11,10,9,8,7,22,23,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1/rA:38FFFO1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s5;s5;s14s16;s13;s15s20;s4s6;s1s2s3s22;s7;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6559.inp" -scrdir="/scratch/" chk=000265046.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000265046 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 23 23 23 22 7 17 18 16 22 38 8 9 24 10 12 11 13 11 14 15 16 25 20 26 19 27 21 28 19 29 30 31 32 33 34 35 21 36 37 23 1.3401 1.3333 1.3399 1.2075 1.488 1.4919 1.4931 1.4415 1.3887 1.0255 1.5325 1.5276 1.1246 1.4273 1.3814 1.4276 1.3831 1.4687 1.388 1.3872 1.412 1.0957 1.4081 1.0893 1.4031 1.0889 1.4071 1.0865 1.4054 1.1032 1.1002 1.1016 1.1024 1.103 1.1015 1.088 1.3946 1.089 1.0889 1.567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 17 16 16 22 5 5 5 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 20 10 10 19 11 11 21 6 6 12 5 5 5 29 29 30 5 5 5 32 32 33 14 14 16 13 13 21 15 15 20 4 4 6 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 18 18 22 38 38 8 9 24 9 24 24 10 12 12 11 13 13 11 14 14 10 15 15 16 25 25 20 26 26 19 27 27 21 28 28 12 19 19 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 21 36 36 20 37 37 6 23 23 2 3 22 3 22 22 112.3203 111.3702 110.7736 124.8399 115.3563 119.8 117.7817 111.1816 107.8837 101.9365 108.8844 108.8426 110.3383 128.5147 121.1419 110.5433 128.6212 120.8272 108.6131 120.4388 130.9467 108.4905 120.5539 130.9544 117.8662 120.78 121.3527 118.3703 120.7172 120.9092 119.0423 120.9264 120.0312 118.3848 121.1735 120.4417 121.6936 116.7986 121.5073 109.1897 114.7282 108.7051 108.1724 107.2733 108.5223 108.7374 115.0443 109.346 108.012 106.972 108.4297 120.0013 118.9944 121.0042 120.9132 119.2101 119.8767 120.9473 119.2285 119.8241 126.9015 119.0522 114.0463 105.1099 104.7086 114.5921 105.1253 111.7282 114.6364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 17 17 17 18 18 18 7 7 7 18 18 18 7 7 7 17 17 17 22 22 38 38 16 16 38 38 5 5 9 9 24 24 5 5 8 8 24 24 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 6 6 12 12 13 13 36 36 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 8 9 24 8 9 24 29 30 31 29 30 31 32 33 34 32 33 34 12 19 12 19 4 23 4 23 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 25 16 25 10 15 10 15 20 26 20 26 9 15 9 15 19 27 19 27 21 28 21 28 6 19 6 19 21 36 21 36 16 35 16 35 20 37 20 37 14 35 14 35 15 37 15 37 1 2 3 1 2 3 50.9904 -66.0657 174.6597 -73.9241 169.0198 49.7452 55.8376 -65.7533 172.5665 -178.9205 59.4886 -62.1917 -175.9665 62.7749 -59.4931 58.2579 -63.0007 174.7312 -5.1813 175.0744 175.535 -4.2093 0.231 -179.756 179.485 -0.502 -124.5076 56.3204 -2.5833 178.2447 112.3271 -66.8449 129.1198 -51.9347 2.7609 -178.2935 -112.1801 66.7654 1.5468 -178.836 -179.2102 0.407 179.0572 -1.3131 -0.0356 179.5941 -2.0024 178.3544 178.957 -0.6862 -178.3506 2.3071 0.4995 -178.8428 0.2769 179.87 -179.2861 0.307 -0.384 179.7189 179.1356 -0.7614 0.3548 -179.7159 -179.197 0.7322 179.9169 -0.3508 0.2894 -179.9783 -0.0086 -179.9725 179.3324 -0.6315 0.0037 -179.867 179.9017 0.0311 0.1346 -179.9786 -179.7951 0.0916 -179.8824 -0.0144 0.3728 -179.7592 -0.3148 179.7991 179.6488 -0.2373 -119.329 0.0766 119.5342 60.6591 -179.9352 -60.4777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11962 LenP2D= 38278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.02D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00380 0.00454 0.00478 0.00729 0.00852 0.01185 0.01378 0.01428 0.01435 0.01571 0.01695 0.01801 0.01910 0.01973 0.02038 0.02048 0.02081 0.02081 0.02121 0.02137 0.02146 0.02173 0.02192 0.02197 0.02695 0.03380 0.04333 0.05537 0.06804 0.06830 0.06879 0.07301 0.07364 0.10684 0.11082 0.13595 0.14503 0.15548 0.15658 0.15960 0.15969 0.15994 0.15999 0.16000 0.16008 0.16025 0.16033 0.16111 0.16309 0.16470 0.18890 0.19213 0.19536 0.21530 0.21981 0.22380 0.22502 0.22655 0.23514 0.23694 0.23991 0.24108 0.24633 0.24810 0.25190 0.25753 0.27615 0.29455 0.30652 0.30827 0.31160 0.32281 0.33188 0.33303 0.33411 0.33495 0.33539 0.33575 0.33732 0.34442 0.34787 0.34910 0.34929 0.34946 0.34978 0.35077 0.35164 0.35356 0.36338 0.38218 0.38891 0.40133 0.41590 0.41904 0.42669 0.43930 0.44492 0.45557 0.45667 0.45931 0.46896 0.47876 0.48632 0.49324 0.49864 0.53294 0.72265 RFO step: Lambda=-1.49143539D-09. 1 2 0.00048469 0.00000036 0.00000033 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.71018 2.65178 2.65095 2.38165 2.80003 2.78940 2.78893 2.69842 2.60016 1.93750 2.92849 2.89864 2.09876 2.69823 2.65059 2.69200 2.65157 2.78851 2.66774 2.66911 2.69113 2.06082 2.68016 2.06941 2.66267 2.06937 2.67383 2.07107 2.68660 2.08520 2.10958 2.08847 2.08975 2.10918 2.08807 2.07418 2.68003 2.07068 2.07084 2.94139 2.00842 2.01497 1.97219 2.23132 2.02209 2.02976 2.07183 1.96773 1.85000 1.77230 1.89221 1.90556 1.92139 2.24556 2.11612 1.93746 2.23602 2.10970 1.90082 2.09787 2.28448 1.89243 2.10337 2.28736 2.06344 2.13198 2.08774 2.07203 2.09664 2.11440 2.07771 2.11516 2.09032 2.07023 2.11473 2.09822 2.13933 2.03674 2.10709 1.91574 1.98160 1.90267 1.89059 1.88647 1.88437 1.90339 1.99671 1.91578 1.87288 1.88379 1.88785 2.10400 2.08970 2.08948 2.10404 2.09227 2.08687 2.10688 2.08993 2.08636 2.23851 2.07481 1.96986 1.85999 1.86024 1.96912 1.87765 1.94527 1.94599 0.94653 -1.12149 3.07793 -1.40017 2.81499 0.73122 0.85692 -1.26175 2.92013 -3.06032 1.10420 -0.99711 -2.85990 1.32617 -0.79948 1.06038 -1.03674 3.12080 -0.02621 3.12270 3.11944 -0.01485 0.00412 -3.13638 -3.14154 0.00115 -2.18608 0.97157 -0.01879 3.13886 1.98704 -1.13849 2.26147 -0.88005 0.02548 -3.11604 -1.97044 1.17122 0.00628 -3.12978 3.13320 -0.00286 3.13952 0.00526 0.01557 -3.11869 -0.02327 3.12495 3.11825 -0.01671 -3.12893 0.02854 0.01274 -3.11298 0.01040 -3.13876 -3.13752 -0.00349 -0.00963 3.12994 3.13888 -0.00474 0.00833 -3.13799 -3.12493 0.01194 3.13309 -0.01610 -0.01564 3.11835 -0.00090 3.14157 3.12466 -0.01606 0.00905 -3.13602 -3.13055 0.00756 0.00346 3.13946 -3.13346 0.00254 3.13834 0.00023 0.00392 -3.13419 -0.00726 3.13991 3.13345 -0.00256 3.13358 -1.05771 1.04086 -0.00899 2.08290 -2.10171 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 0.00017 0.00014 0.00014 0.00012 -0.00002 0.00004 0.00001 0.00007 0.00002 0.00003 0.00002 0.00004 0.00002 0.00003 -0.00005 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00006 0.00008 0.00004 0.00003 0.00000 -0.00006 -0.00002 0.00000 0.00003 -0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00007 -0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00020 -0.00019 -0.00019 -0.00026 -0.00025 -0.00025 0.00002 0.00009 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00005 0.00002 0.00004 0.00001 -0.00004 0.00005 -0.00003 0.00007 0.00004 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00003 -0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00007 -0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00141 -0.00147 -0.00149 -0.00161 -0.00167 -0.00169 2.71020 2.65187 2.65087 2.38165 2.80004 2.78940 2.78894 2.69841 2.60015 1.93750 2.92850 2.89864 2.09876 2.69823 2.65060 2.69199 2.65157 2.78850 2.66774 2.66911 2.69113 2.06083 2.68016 2.06941 2.66266 2.06937 2.67383 2.07107 2.68660 2.08520 2.10958 2.08847 2.08975 2.10918 2.08807 2.07418 2.68003 2.07068 2.07084 2.94139 2.00841 2.01497 1.97220 2.23133 2.02210 2.02975 2.07184 1.96773 1.85001 1.77230 1.89220 1.90555 1.92139 2.24558 2.11611 1.93747 2.23602 2.10970 1.90083 2.09788 2.28446 1.89243 2.10337 2.28736 2.06345 2.13198 2.08773 2.07203 2.09664 2.11440 2.07770 2.11516 2.09032 2.07023 2.11473 2.09821 2.13933 2.03674 2.10709 1.91571 1.98159 1.90267 1.89060 1.88648 1.88438 1.90340 1.99671 1.91576 1.87288 1.88380 1.88785 2.10400 2.08970 2.08948 2.10404 2.09227 2.08687 2.10688 2.08993 2.08636 2.23854 2.07477 1.96987 1.85995 1.86029 1.96914 1.87765 1.94525 1.94598 0.94651 -1.12153 3.07790 -1.40021 2.81494 0.73118 0.85691 -1.26174 2.92012 -3.06032 1.10422 -0.99710 -2.85999 1.32607 -0.79957 1.06029 -1.03684 3.12070 -0.02619 3.12272 3.11928 -0.01500 0.00426 -3.13601 -3.14122 0.00169 -2.18611 0.97155 -0.01882 3.13885 1.98700 -1.13852 2.26148 -0.88001 0.02547 -3.11602 -1.97044 1.17126 0.00633 -3.12976 3.13324 -0.00285 3.13948 0.00531 0.01554 -3.11863 -0.02323 3.12497 3.11827 -0.01672 -3.12896 0.02853 0.01274 -3.11295 0.01034 -3.13880 -3.13754 -0.00350 -0.00961 3.12993 3.13887 -0.00477 0.00833 -3.13797 -3.12495 0.01194 3.13311 -0.01609 -0.01572 3.11827 -0.00089 3.14158 3.12464 -0.01608 0.00901 -3.13603 -3.13056 0.00759 0.00347 3.13947 -3.13347 0.00254 3.13836 0.00022 0.00394 -3.13420 -0.00728 3.13989 3.13344 -0.00257 3.13217 -1.05918 1.03938 -0.01061 2.08123 -2.10340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003332 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 23 23 23 22 7 17 18 16 22 38 8 9 24 10 12 11 13 11 14 15 16 25 20 26 19 27 21 28 19 29 30 31 32 33 34 35 21 36 37 23 1.4342 1.4033 1.4028 1.2603 1.4817 1.4761 1.4758 1.4279 1.3759 1.0253 1.5497 1.5339 1.1106 1.4278 1.4026 1.4245 1.4032 1.4756 1.4117 1.4124 1.4241 1.0905 1.4183 1.0951 1.409 1.0951 1.4149 1.096 1.4217 1.1034 1.1163 1.1052 1.1058 1.1161 1.105 1.0976 1.4182 1.0958 1.0958 1.5565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 17 16 16 22 5 5 5 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 20 10 10 19 11 11 21 6 6 12 5 5 5 29 29 30 5 5 5 32 32 33 14 14 16 13 13 21 15 15 20 4 4 6 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 17 18 18 22 38 38 8 9 24 9 24 24 10 12 12 11 13 13 11 14 14 10 15 15 16 25 25 20 26 26 19 27 27 21 28 28 12 19 19 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 21 36 36 20 37 37 6 23 23 2 3 22 3 22 22 115.0739 115.449 112.9984 127.8452 115.8575 116.297 118.7071 112.7424 105.9971 101.5455 108.4155 109.1805 110.0877 128.6614 121.2446 111.0085 128.1145 120.8771 108.9092 120.1989 130.891 108.4284 120.514 131.0562 118.2267 122.1532 119.6188 118.7188 120.1288 121.146 119.0438 121.1897 119.7665 118.6154 121.1651 120.2189 122.5747 116.6967 120.7272 109.7636 113.5372 109.0149 108.3228 108.0868 107.9663 109.0564 114.403 109.7661 107.3083 107.9332 108.1659 120.5503 119.7308 119.7186 120.5528 119.8783 119.5688 120.7154 119.7442 119.5397 128.2575 118.8777 112.8649 106.5698 106.5836 112.8221 107.5816 111.4558 111.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 17 17 17 18 18 18 7 7 7 18 18 18 7 7 7 17 17 17 22 22 38 38 16 16 38 38 5 5 9 9 24 24 5 5 8 8 24 24 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 6 6 12 12 13 13 36 36 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 8 9 24 8 9 24 29 30 31 29 30 31 32 33 34 32 33 34 12 19 12 19 4 23 4 23 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 25 16 25 10 15 10 15 20 26 20 26 9 15 9 15 19 27 19 27 21 28 21 28 6 19 6 19 21 36 21 36 16 35 16 35 20 37 20 37 14 35 14 35 15 37 15 37 1 2 3 1 2 54.2324 -64.2568 176.3521 -80.2239 161.2869 41.8959 49.0979 -72.2927 167.311 -175.3434 63.266 -57.1303 -163.86 75.9839 -45.807 60.7554 -59.4007 178.8084 -1.5015 178.9173 178.7305 -0.8507 0.2358 -179.7014 -179.9971 0.0657 -125.253 55.6671 -1.0768 179.8433 113.8491 -65.2308 129.5728 -50.4231 1.4601 -178.5358 -112.8981 67.106 0.3597 -179.3235 179.5194 -0.1638 179.8812 0.3013 0.8919 -178.688 -1.3334 179.0462 178.6628 -0.9576 -179.2743 1.635 0.7302 -178.3605 0.5957 -179.838 -179.7665 -0.2002 -0.552 179.3321 179.8445 -0.2714 0.4772 -179.7933 -179.0452 0.6843 179.5128 -0.9225 -0.8964 178.6684 -0.0515 179.9988 179.0296 -0.9201 0.5187 -179.6808 -179.3671 0.4333 0.1981 179.8776 -179.534 0.1455 179.8139 0.0134 0.2244 -179.576 -0.4161 179.9037 179.5337 -0.1464 179.541 -60.6022 59.6371 -0.5153 119.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 305.1899095999998 AuxInfo=1/0/N:17,18,21,20,15,13,19,14,12,16,11,10,9,8,7,22,23,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1/rA:38FFFO1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s5;s5;s14s16;s13;s15s20;s4s6;s1s2s3s22;s7;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122519 0.000000 2.122032 2.122588 0.000000 3.347990 2.653295 3.349574 0.000000 7.959705 7.732049 8.167548 5.106704 0.000000 2.969462 3.630709 2.968689 2.323831 5.676806 0.000000 7.753556 7.651077 7.699838 5.013906 1.487995 5.111747 0.000000 6.503157 6.668350 6.476264 4.149625 2.586192 3.730423 1.532486 0.000000 8.850780 8.974893 8.835148 6.379240 2.488009 6.091051 1.527569 2.377043 0.000000 7.067541 7.571409 7.077208 5.237150 3.595890 4.219642 2.430264 1.427306 2.350569 0.000000 8.499111 8.923522 8.508798 6.476209 3.555018 5.668709 2.429434 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3.041118 8.159637 4.964129 7.866452 2.518556 6.176771 5.563145 3.745186 9.190824 9.061063 0.000000 1.434166 1.403263 1.402820 2.430206 7.475148 2.445465 7.166230 5.955158 8.339495 6.643427 8.075224 4.571767 9.699517 6.170391 9.251725 3.837226 7.633096 7.024618 4.827646 10.698247 10.497642 1.556515 0.000000 7.992087 8.039131 7.753785 5.234270 2.082296 5.435037 1.110614 2.173113 2.169260 3.125361 3.124099 3.008892 3.010397 4.387985 4.386236 4.303160 3.405940 2.581389 4.853840 4.296328 4.845243 5.759640 7.296854 0.000000 5.128779 4.946241 4.918675 2.233357 3.290119 2.743814 2.965029 2.187408 4.336073 3.466173 4.548845 1.090541 5.593132 3.955746 5.933952 2.179998 3.856362 3.019263 3.455741 6.763503 6.903777 2.750811 4.297236 3.096758 0.000000 10.674424 10.677303 10.693849 8.027850 3.034225 8.036441 2.911363 4.307055 2.170389 4.521005 3.451129 5.560858 1.095084 5.907121 3.956828 6.732564 3.710006 4.151619 6.874278 2.194847 3.461104 8.517993 10.073639 3.079977 5.831554 0.000000 6.691916 7.876339 7.899991 6.472654 5.748390 4.596961 4.629828 3.462125 4.276895 2.189349 2.950202 3.960524 5.407394 1.095064 3.167539 3.447818 5.688825 6.745778 2.171770 5.519737 4.575513 5.899316 6.991382 5.246622 5.050582 6.393012 0.000000 9.208941 10.152883 10.173853 8.314717 5.706903 6.872492 4.628880 4.286698 3.463107 2.953988 2.190493 5.417870 3.957832 3.168878 1.095961 5.520453 5.679208 7.033178 4.569903 3.454529 2.182688 8.033561 9.317847 5.246438 6.413918 5.052747 2.655921 0.000000 8.796602 8.569592 9.220223 6.467512 2.120830 6.311031 2.681541 3.264955 2.662170 3.561242 3.246281 4.191366 3.125210 4.657833 4.103696 5.140272 1.103442 3.408931 5.335214 3.992515 4.410913 6.810416 8.267478 3.704540 4.536096 3.355790 5.267170 4.888019 0.000000 7.391951 6.908351 7.745786 4.967244 2.177417 5.074227 2.917993 2.964588 3.666026 3.705578 4.082999 3.268822 4.531148 4.539861 5.216831 4.172294 1.116343 2.807971 4.726823 5.564924 5.855284 5.363038 6.752378 3.852169 3.379496 4.704575 5.370777 5.843307 1.799528 0.000000 9.064120 8.387037 9.183039 6.284354 2.112642 6.743799 3.420640 4.170278 3.966222 4.922142 4.824533 4.713592 4.299822 6.000733 5.816532 5.819716 1.105173 2.686653 6.380171 5.378071 6.044704 6.894307 8.299002 4.187768 4.645518 4.096380 6.765054 6.637786 1.787791 1.796872 0.000000 8.831504 7.943967 8.338537 5.435146 2.113464 6.619196 3.418774 4.362588 4.564461 5.582845 5.685850 4.564672 4.961484 6.728189 6.918045 5.908100 2.715992 1.105846 6.856841 6.329169 7.181042 6.392134 7.787422 3.535800 4.009908 4.463785 7.684339 7.819542 3.693227 3.175893 2.468722 0.000000 7.051184 6.252018 6.595182 3.672641 2.187455 4.878803 2.964500 3.287226 4.414448 4.655791 5.203663 3.039455 5.274100 5.573518 6.574619 4.309999 2.791405 1.116128 5.423012 6.625073 7.177025 4.603501 6.014450 3.124153 2.317384 5.110588 6.618226 7.316540 3.818013 2.678999 3.092324 1.789709 0.000000 8.245465 7.669486 7.586008 4.835375 2.121795 5.954794 2.667027 3.607203 4.002826 4.912981 5.100456 3.793443 4.566527 6.065481 6.404010 5.201185 3.411650 1.104959 6.176599 5.981451 6.763328 5.773824 7.225093 2.264268 3.212324 4.172024 7.052924 7.289176 4.229848 3.813804 3.691230 1.787822 1.798797 0.000000 4.256906 5.694063 5.724000 4.919633 6.371020 2.627210 5.444477 3.911535 5.769043 3.427399 4.782392 3.463480 7.114583 2.173487 5.461006 2.184742 6.328450 6.910387 1.097608 7.582748 6.867837 4.000740 4.766960 5.932869 4.354965 7.925043 2.497030 5.125669 6.302917 5.648146 7.353815 7.884483 6.394292 7.224624 0.000000 12.105231 12.434003 12.456132 9.967933 5.246570 9.477169 4.811071 5.793086 3.422909 5.364244 3.911530 7.187561 2.181875 6.502305 3.449321 8.066427 5.513762 6.549324 7.769214 1.095758 2.178469 10.227882 11.746977 5.120856 7.737783 2.530621 6.570832 4.351469 4.727871 6.392444 5.955861 6.891096 7.405557 6.633767 8.674037 0.000000 11.484297 12.204655 12.228105 10.073695 6.245789 9.003196 5.429531 5.777576 3.909208 4.786433 3.427194 7.124387 3.450948 5.468321 2.177484 7.588155 6.283715 7.663731 6.870003 2.178221 1.095841 10.022094 11.423926 5.921442 7.953368 4.361813 5.136188 2.510219 5.344411 6.835428 6.993472 8.232795 8.262932 7.846608 7.552350 2.499213 0.000000 2.104597 3.498554 3.510203 3.233971 6.636673 1.025283 5.991952 4.515590 6.822956 4.744988 6.220420 3.388886 8.225896 3.944541 7.214520 2.089798 6.697437 6.686814 2.537774 8.998820 8.555923 2.048024 2.488840 6.306151 3.752370 8.822315 4.623948 7.107344 7.035311 5.855522 7.582714 7.608830 5.881631 6.959755 2.286508 10.087156 9.383782 0.000000 0.5911085 0.1151001 0.1009720 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= 246 247 248 248 248 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11886 LenP2D= 37913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1139.27607836710 -1139.15590832435 0.120170042746 -1139.52239308521 -0.366484760858 -1139.39056392755 0.131829157659 -1139.63961634073 -0.249052413174 -1139.68162364745 -0.042007306726 -1139.68247667735 -0.000853029901 -1139.68269227087 -0.000215593513 -1139.68274371309 -0.000051442219 -1139.68275159204 -0.000007878957 -1139.68279056395 -0.000038971906 -1139.68279431186 -0.000003747914 -1139.68279261585 0.000001696013 -1139.68279466179 -0.000002045938 -1139.68279471895 -0.000000057160 -1139.68279472073 -0.000000001783 -1139.68279472083 -0.000000000102 -1139.68279472085 -0.000000000015 -1139.68279472087 -0.000000000018 -1139.68279472 19 1.135562064849e+03 -6.437324296636e+03 2.277886353644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. 1.00389532e+00 -1.17849865e+00 2.08279534e-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 37 38 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005166475 -0.033660151 0.066983155 -0.021107684 0.062555460 -0.005830799 -0.009502104 -0.046785405 -0.058081080 0.022308892 0.071007157 -0.008034582 -0.014323792 0.001532547 0.002581212 0.002622912 0.003008856 -0.000480492 0.007189995 0.001552747 -0.005826434 0.013195270 -0.004211355 -0.001798634 -0.014070829 -0.007753805 -0.002163217 0.008634584 0.014065736 -0.002115474 -0.010521914 0.011867801 -0.002359113 -0.008716438 0.011888811 -0.003117845 0.005468640 0.008102260 -0.001680794 -0.003071799 -0.011592640 0.002134886 0.006762657 -0.008682349 0.001477438 -0.021590899 -0.000421913 0.001464772 0.011982665 0.004895713 -0.003309129 0.010357788 0.006184154 0.000307726 0.003163607 -0.004702203 0.000517168 0.009098970 0.010178387 -0.001469600 0.003455209 -0.013409853 0.002199801 -0.021270569 -0.068342658 0.007756170 0.034537425 0.012890906 -0.002506526 0.000076142 0.000500939 0.008829337 -0.000257783 -0.008649921 -0.000480600 0.000141560 0.003723409 -0.000571894 0.001197663 -0.004167197 0.000590851 -0.000357210 -0.006349729 0.001239116 0.000208135 -0.000586776 -0.000356545 -0.007868396 -0.003339053 0.000886819 -0.000694562 0.002022298 0.000475482 -0.000096339 0.000832796 0.001562861 -0.003506409 -0.000522566 0.002967802 0.000100892 -0.000652967 -0.003041528 -0.004970435 -0.003937202 0.000927028 0.004681653 0.000865678 -0.000183013 0.004093932 -0.002586276 0.000477886 -0.002184954 0.002678362 0.000027789 0.071007157 0.016597284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.71165164177 -1139.71168664696 -0.000035005190 -1139.71168681131 -0.000000164349 -1139.71168678709 0.000000024226 -1139.71168685472 -0.000000067635 -1139.71168686468 -0.000000009962 -1139.71168686478 -0.000000000095 -1139.71168686474 0.000000000034 -1139.71168686475 -0.000000000010 -1139.71168686 9 1.134353636186e+03 -6.382767199587e+03 2.251370401929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.329024 -24.323173 -24.323159 -18.781544 -14.083432 -13.996794 -10.171717 -10.051689 -9.977194 -9.946419 -9.931450 -9.926266 -9.925914 -9.922974 -9.920380 -9.919928 -9.914869 -9.914599 -9.913849 -9.913111 -9.912656 -9.909572 -9.908368 -1.210662 -1.134223 -1.133496 -0.995010 -0.904495 -0.848320 -0.809038 -0.781605 -0.739689 -0.712753 -0.695133 -0.686678 -0.659590 -0.640381 -0.637473 -0.611077 -0.585281 -0.566555 -0.559119 -0.541108 -0.536398 -0.531195 -0.526631 -0.520237 -0.484957 -0.473861 -0.444791 -0.435447 -0.428019 -0.419120 -0.412365 -0.410024 -0.409806 -0.407210 -0.406124 -0.398495 -0.395150 -0.386634 -0.385462 -0.376916 -0.371714 -0.370016 -0.364502 -0.363533 -0.351830 -0.342998 -0.342104 -0.336793 -0.327445 -0.323860 -0.317970 -0.309444 -0.298952 -0.297147 -0.250533 -0.248480 -0.243546 -0.230289 -0.201443 -0.164673 -0.098897 -0.062743 -0.060186 -0.039092 -0.005202 0.001225 0.023832 0.048716 0.060204 0.074854 0.076482 0.085341 0.093071 0.104324 0.106592 0.113481 0.119722 0.122219 0.123397 0.129166 0.131403 0.141650 0.145523 0.154431 0.159564 0.169580 0.175940 0.180765 0.189777 0.195896 0.197103 0.204427 0.209170 0.213667 0.220510 0.225629 0.233849 0.241525 0.243195 0.250484 0.256091 0.262089 0.269447 0.275173 0.278003 0.279190 0.287812 0.294271 0.299999 0.301674 0.309183 0.315462 0.319599 0.326923 0.334762 0.341791 0.348933 0.351271 0.360229 0.363627 0.367388 0.372315 0.374723 0.382722 0.383596 0.396302 0.401100 0.404649 0.409881 0.411812 0.420974 0.424933 0.430145 0.444599 0.456026 0.462833 0.472088 0.477698 0.485185 0.486992 0.505119 0.521458 0.532417 0.539682 0.543036 0.555804 0.581289 0.583251 0.589634 0.594840 0.602667 0.621628 0.635717 0.647816 0.655349 0.669366 0.702441 0.706652 0.730170 0.735956 0.740872 0.747883 0.750172 0.763415 0.783508 0.807068 0.827613 0.851232 0.855801 0.857851 0.874735 0.891293 0.910006 0.924239 0.931724 0.934308 0.941491 0.957365 0.963309 0.975470 0.976559 0.999247 1.004991 1.014777 1.020608 1.037416 1.057045 1.064031 1.085811 1.107584 1.120330 1.121341 1.134491 1.148177 1.163427 1.174991 1.177622 1.203851 1.228179 1.235682 1.240101 1.262296 1.280898 1.313026 1.386692 1.408542 1.433162 1.468056 1.500884 1.515318 1.681700 1.756793 1.822159 2.135556 22.231201 22.293146 22.434246 22.443446 22.529785 22.545238 22.572896 22.587321 22.601353 22.626653 22.660067 22.679721 22.719476 22.726429 22.743389 22.794706 22.817496 31.459444 31.521261 41.514277 52.877864 52.898329 53.025754 37.167037 37.166599 37.166999 29.117112 22.044345 22.049758 15.964641 15.956618 15.956399 15.957414 15.954555 15.951875 15.954508 15.951807 15.951990 15.952400 15.951887 15.954682 15.956099 15.957646 15.956172 15.954234 15.957504 3.294678 3.871257 3.872192 2.507422 2.137492 1.663609 1.586455 1.542220 1.634573 1.754727 1.941670 1.623302 2.058241 1.507849 1.492136 1.897744 1.692551 1.624412 1.797924 2.091819 2.742144 2.002022 1.663385 1.574219 1.525971 1.184487 1.381259 1.118265 1.562573 1.717403 1.631246 1.601164 2.980877 2.880795 1.480863 1.891773 1.297402 1.957070 2.494782 2.878638 1.330962 2.852670 1.462640 3.505202 1.319652 1.078233 1.536896 1.330006 1.149856 1.286636 1.370903 1.482656 1.477035 1.471876 1.397375 2.479393 1.208814 1.179033 1.412965 1.733121 2.087804 1.367755 1.801687 1.464985 1.659051 3.357256 3.478285 2.165057 1.753013 1.891333 2.599517 1.289110 1.240834 1.229447 1.455285 1.411914 1.949037 1.425279 1.717853 1.307944 1.460518 1.346387 1.437564 1.424186 1.217578 1.591440 1.338500 1.262995 1.353026 1.617726 1.421032 1.417109 1.682680 1.176493 1.347391 1.392679 1.444282 1.513997 1.452307 1.434485 1.692852 1.634064 1.545060 1.421487 1.749852 1.711263 1.715459 1.917708 1.505802 1.515299 1.331987 1.771075 1.484395 1.553468 1.591167 1.674345 1.681422 2.190365 2.024802 1.991981 1.919222 2.260055 1.712386 1.953422 1.715040 1.916081 1.782044 2.114425 1.830964 1.911953 1.889867 1.938619 2.034016 2.212953 2.264867 2.038592 2.192635 1.878242 1.936014 2.544489 2.031758 2.133718 2.060927 2.018936 1.852611 1.846783 2.080787 2.361414 2.192623 2.394631 2.973158 2.194258 3.435370 2.276346 2.438513 2.882483 2.724716 2.639677 2.366400 2.759414 2.853079 2.978000 2.836346 2.246547 2.730305 2.860504 2.483080 2.657523 3.209575 2.575683 2.865351 2.982870 2.901068 2.877221 2.986474 2.922166 3.404054 2.887620 2.829472 2.892032 2.883037 2.906743 2.934930 2.788450 2.912119 2.832269 3.074400 3.052126 2.753851 2.984499 2.753348 2.711885 2.695905 2.762793 2.704824 3.097503 2.848615 2.964667 2.835493 2.968219 3.101199 3.128131 2.628488 3.001167 3.600342 3.151595 3.417255 2.916520 3.746649 3.153539 5.016723 6.294971 6.326013 6.446044 57.406074 57.410027 57.385668 57.403501 57.408190 57.393379 57.405424 57.401113 57.398230 57.408712 57.414431 57.403742 57.391660 57.394909 57.403679 57.386355 57.385753 80.072448 80.072025 105.844554 135.443125 135.438817 135.433580 1.134353636186D+03 PT32356S Mon Mar 5 18:45:16 2018 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 37 38 F F F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.134779 -0.108323 -0.133839 -0.172371 -0.078221 -0.468285 -0.367505 0.269516 0.287010 0.198112 0.158726 -0.520709 -0.442324 -0.406718 -0.413301 0.532980 -0.644899 -0.640508 -0.509554 -0.236772 -0.240132 0.101701 0.246145 0.253526 0.302072 0.273000 0.249461 0.244414 0.251086 0.216011 0.224521 0.231385 0.219598 0.228045 0.234211 0.231878 0.230311 0.334533 0.00000 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13103 0.86125 1.02989 0.91298 1.40243 1.10660 1.39795 0.50066 0.33764 0.50250 1.13105 0.86122 1.03352 0.91147 1.34818 1.32969 1.22808 0.45130 0.45039 0.39275 1.13105 0.86122 1.03358 0.91133 1.33170 1.39395 1.18034 0.44168 0.48757 0.36453 1.13256 0.85912 0.97929 0.86495 1.29967 1.04326 1.02335 0.41863 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-0.182924 -0.137652 -0.136947 -0.209360 -0.079252 -0.457710 -0.384018 0.293538 0.274461 0.192727 0.158889 -0.547127 -0.428383 -0.391666 -0.397300 0.535705 -0.630262 -0.621671 -0.493747 -0.235101 -0.234180 0.131359 0.294629 0.253520 0.310756 0.267380 0.245719 0.238820 0.248339 0.206280 0.220012 0.229729 0.209477 0.221170 0.228416 0.228626 0.227242 0.350504 0.00000 1.32144590e+00 -1.07829866e+00 2.95301599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3588 -2.7408 0.7506 4.3996 -145.3937 -121.3645 -135.4784 7.1713 -1.2910 -2.0912 -11.3148 12.7144 -1.3996 7.1713 -1.2910 -2.0912 174.9408 -21.2897 -15.9897 11.3873 -41.3705 0.6568 -12.4143 12.6765 4.6108 -5.7771 -9948.6577 -1923.3015 -430.8447 -133.3314 -20.1208 -141.9213 -40.8277 15.2701 -23.6716 -1941.6485 -1791.5362 -416.4124 -33.6946 9.7386 -14.8882 0 -1139.7116869 3.393E-9 3.441E-6 -8.4122952,9.4528383,-1.0405431,5.3316977,-0.9597955,-1.5547517 C01 [X(C17H15F3N2O1)] 1.3214459 -1.0782987 0.2953016 @ 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RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1899095999998 0 1 AuxInfo=1/0/N:17,18,21,20,15,13,19,14,12,16,11,10,9,8,7,22,23,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1/rA:38FFFO1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s5;s5;s14s16;s13;s15s20;s4s6;s1s2s3s22;s7;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8204.inp" -scrdir="/scratch/" chk=000265046-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265046 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000069 0.000023 0.016276 0.004165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.251590e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.3314882521 260 612 260 83 83 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 38 38 38 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 0 0 305.1899095999998 AuxInfo=1/0/N:17,18,21,20,15,13,19,14,12,16,11,10,9,8,7,22,23,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1/rA:38FFFO1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s5;s5;s14s16;s13;s15s20;s4s6;s1s2s3s22;s7;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274610 0.000000 2.274461 2.264131 0.000000 3.645430 2.946654 2.940013 0.000000 8.248905 7.885320 8.171769 5.318786 0.000000 2.648000 3.423289 3.431318 2.372580 5.730564 0.000000 7.780267 7.818641 7.813841 5.192651 1.481710 5.156037 0.000000 6.403858 6.700179 6.704368 4.309925 2.608231 3.756017 1.549691 0.000000 8.772966 9.040673 9.049795 6.559814 2.511089 6.126996 1.533895 2.388701 0.000000 6.805616 7.456603 7.471409 5.390065 3.615434 4.243066 2.441356 1.427842 2.352823 0.000000 8.279218 8.854335 8.868387 6.646862 3.578003 5.700604 2.439036 2.362575 1.424543 1.475614 0.000000 5.118605 5.331004 5.326309 2.952975 3.335834 2.501343 2.661720 1.402634 3.770825 2.466522 3.697373 0.000000 10.168896 10.366344 10.380687 7.824456 3.162475 7.521472 2.641703 3.770967 1.403150 3.687676 2.459627 5.129022 0.000000 6.048743 7.046815 7.067804 5.442014 4.876459 3.731083 3.779967 2.461595 3.738036 1.411707 2.626344 2.865549 5.021305 0.000000 9.312269 10.052630 10.071319 7.982613 4.812276 6.826904 3.776265 3.748384 2.463237 2.628727 1.412431 5.031868 2.861896 3.327435 0.000000 4.039169 4.726313 4.736799 3.035550 4.665111 1.427941 3.917014 2.425871 4.749956 2.817052 4.272683 1.424085 6.151464 2.458245 5.414703 0.000000 8.309800 7.866101 8.531702 5.683317 1.476086 5.879250 2.495606 3.105216 3.071981 3.819397 3.810842 3.756779 3.680502 4.908298 4.890944 4.846080 0.000000 8.009320 7.336952 7.570609 4.676962 1.475841 5.694464 2.500583 3.345045 3.832261 4.633302 4.864455 3.535994 4.467542 5.760792 6.174072 4.918123 2.461547 0.000000 4.640980 5.739891 5.762501 4.429292 5.294250 2.425760 4.347972 2.813992 4.734920 2.430972 3.857999 2.473491 6.104338 1.409025 4.715190 1.421687 5.332232 5.868706 0.000000 11.025599 11.406275 11.425805 8.985161 4.500757 8.404613 3.898075 4.754270 2.427519 4.270070 2.815848 6.155337 1.418281 5.412477 2.462369 6.988645 4.778075 5.859431 6.673596 0.000000 10.641787 11.264488 11.285096 9.051648 5.173879 8.103319 4.334483 4.743371 2.813449 3.860551 2.431308 6.113333 2.463287 4.719058 1.414931 6.677566 5.289288 6.581564 6.088075 1.418211 0.000000 2.492241 2.447401 2.447644 1.260314 5.946011 1.375944 5.611695 4.437453 6.811268 5.238722 6.630147 3.041117 8.159636 4.964128 7.866452 2.518556 6.176771 5.563145 3.745186 9.190824 9.061062 0.000000 1.434166 1.403263 1.402821 2.430206 7.475148 2.445464 7.166230 5.955157 8.339496 6.643427 8.075224 4.571767 9.699516 6.170390 9.251724 3.837226 7.633096 7.024619 4.827645 10.698247 10.497642 1.556515 0.000000 7.992086 8.039130 7.753784 5.234270 2.082295 5.435037 1.110614 2.173113 2.169261 3.125362 3.124099 3.008892 3.010396 4.387984 4.386237 4.303159 3.405939 2.581389 4.853839 4.296329 4.845244 5.759640 7.296854 0.000000 5.128779 4.946241 4.918676 2.233357 3.290118 2.743814 2.965029 2.187408 4.336073 3.466173 4.548845 1.090541 5.593131 3.955745 5.933952 2.179997 3.856361 3.019263 3.455740 6.763503 6.903777 2.750811 4.297236 3.096757 0.000000 10.674424 10.677303 10.693849 8.027850 3.034225 8.036441 2.911362 4.307055 2.170388 4.521006 3.451129 5.560859 1.095084 5.907121 3.956828 6.732563 3.710005 4.151619 6.874277 2.194848 3.461104 8.517992 10.073639 3.079977 5.831554 0.000000 6.691916 7.876339 7.899991 6.472654 5.748389 4.596962 4.629829 3.462126 4.276895 2.189349 2.950201 3.960525 5.407393 1.095064 3.167538 3.447818 5.688824 6.745778 2.171770 5.519736 4.575512 5.899317 6.991382 5.246622 5.050582 6.393011 0.000000 9.208942 10.152883 10.173853 8.314718 5.706902 6.872492 4.628880 4.286699 3.463107 2.953988 2.190493 5.417870 3.957832 3.168879 1.095961 5.520453 5.679208 7.033178 4.569903 3.454529 2.182687 8.033561 9.317847 5.246439 6.413918 5.052747 2.655921 0.000000 8.796602 8.569592 9.220223 6.467512 2.120830 6.311031 2.681541 3.264955 2.662171 3.561243 3.246281 4.191367 3.125211 4.657834 4.103697 5.140272 1.103441 3.408931 5.335214 3.992516 4.410913 6.810416 8.267477 3.704540 4.536095 3.355790 5.267171 4.888019 0.000000 7.391951 6.908351 7.745786 4.967245 2.177417 5.074227 2.917993 2.964588 3.666026 3.705578 4.082999 3.268822 4.531148 4.539861 5.216831 4.172293 1.116343 2.807971 4.726823 5.564924 5.855284 5.363038 6.752378 3.852168 3.379496 4.704574 5.370777 5.843307 1.799528 0.000000 9.064120 8.387038 9.183040 6.284354 2.112643 6.743800 3.420640 4.170278 3.966223 4.922143 4.824534 4.713593 4.299822 6.000733 5.816533 5.819716 1.105174 2.686652 6.380171 5.378071 6.044704 6.894308 8.299003 4.187767 4.645519 4.096379 6.765054 6.637786 1.787790 1.796872 0.000000 8.831504 7.943968 8.338538 5.435147 2.113464 6.619197 3.418773 4.362587 4.564460 5.582845 5.685850 4.564672 4.961483 6.728189 6.918045 5.908099 2.715992 1.105846 6.856841 6.329169 7.181042 6.392134 7.787422 3.535799 4.009908 4.463784 7.684339 7.819542 3.693226 3.175893 2.468721 0.000000 7.051184 6.252018 6.595182 3.672641 2.187456 4.878804 2.964500 3.287226 4.414449 4.655792 5.203663 3.039456 5.274100 5.573518 6.574620 4.309999 2.791405 1.116129 5.423012 6.625074 7.177026 4.603501 6.014450 3.124152 2.317384 5.110588 6.618226 7.316541 3.818014 2.679000 3.092324 1.789710 0.000000 8.245465 7.669486 7.586008 4.835375 2.121796 5.954795 2.667027 3.607203 4.002826 4.912982 5.100456 3.793444 4.566526 6.065481 6.404010 5.201185 3.411650 1.104960 6.176599 5.981451 6.763328 5.773824 7.225093 2.264267 3.212324 4.172024 7.052924 7.289176 4.229848 3.813804 3.691230 1.787822 1.798797 0.000000 4.256906 5.694063 5.723999 4.919633 6.371020 2.627209 5.444478 3.911535 5.769043 3.427399 4.782392 3.463480 7.114583 2.173487 5.461006 2.184743 6.328450 6.910387 1.097608 7.582748 6.867837 4.000740 4.766959 5.932869 4.354965 7.925043 2.497031 5.125669 6.302917 5.648146 7.353815 7.884483 6.394292 7.224624 0.000000 12.105230 12.434003 12.456132 9.967933 5.246570 9.477169 4.811071 5.793086 3.422909 5.364245 3.911530 7.187561 2.181875 6.502305 3.449321 8.066426 5.513762 6.549324 7.769213 1.095758 2.178468 10.227882 11.746977 5.120856 7.737782 2.530621 6.570831 4.351468 4.727872 6.392444 5.955860 6.891096 7.405558 6.633767 8.674037 0.000000 11.484296 12.204654 12.228105 10.073695 6.245789 9.003196 5.429531 5.777576 3.909208 4.786433 3.427194 7.124387 3.450948 5.468321 2.177484 7.588155 6.283714 7.663731 6.870003 2.178221 1.095842 10.022094 11.423926 5.921443 7.953367 4.361813 5.136187 2.510218 5.344412 6.835428 6.993472 8.232794 8.262932 7.846609 7.552350 2.499213 0.000000 2.104597 3.498554 3.510203 3.233971 6.636673 1.025283 5.991953 4.515590 6.822957 4.744988 6.220421 3.388886 8.225897 3.944540 7.214520 2.089799 6.697437 6.686815 2.537775 8.998821 8.555923 2.048024 2.488839 6.306151 3.752371 8.822316 4.623948 7.107345 7.035312 5.855522 7.582715 7.608830 5.881632 6.959755 2.286508 10.087156 9.383782 0.000000 C17H15F3N2O 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 0 0 305.1899095999998 AuxInfo=1/0/N:17,18,21,20,15,13,19,14,12,16,11,10,9,8,7,22,23,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,23.1/rA:38FFFO1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s5;s5;s14s16;s13;s15s20;s4s6;s1s2s3s22;s7;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5911085 0.1151001 0.1009720 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= 14196 NPrTT= 73681 LenC2= 11886 LenP2D= 37913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1139.29546124388 -1139.23096840248 0.064492841395 -1139.39873524180 -0.167766839322 -1137.87746959265 1.521265649152 -1139.40564983278 -1.528180240134 -1138.02829006265 1.377359770132 -1139.64623698897 -1.617946926314 -1139.69604515308 -0.049808164114 -1139.71010118200 -0.014056028921 -1139.71131288953 -0.001211707529 -1139.71144324905 -0.000130359522 -1139.71147936900 -0.000036119950 -1139.71148537834 -0.000006009338 -1139.71170942185 -0.000224043513 -1139.71170812216 0.000001299696 -1139.71171006975 -0.000001947591 -1139.71171011113 -0.000000041384 -1139.71171019934 -0.000000088203 -1139.71171021196 -0.000000012621 -1139.71171021344 -0.000000001481 -1139.71171021343 0.000000000005 -1139.71171021344 -0.000000000004 -1139.71171021 22 1.134353553841e+03 -6.382767167980e+03 2.251370415672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540459. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 9.60D+02 2.42D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.98D+02 2.61D+00. 114 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.13D+00 1.28D-01. 114 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.04D-03 3.09D-03. 89 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.48D-07 3.98D-05. 18 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.37D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.78D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.019 -14.592 212.419 -2.551 -15.416 109.194 619.471 -38.740 461.290 -3.076 -59.724 185.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3855.500S Mon Mar 5 19:01:31 2018 -24.32902 -24.32317 -24.32316 -18.78154 -14.08343 -13.99680 -10.17172 -10.05168 -9.97720 -9.94642 -9.93145 -9.92627 -9.92592 -9.92298 -9.92038 -9.91993 -9.91488 -9.91460 -9.91385 -9.91311 -9.91266 -9.90957 -9.90836 -1.21066 -1.13422 -1.13350 -0.99501 -0.90449 -0.84832 -0.80904 -0.78161 -0.73969 -0.71275 -0.69513 -0.68668 -0.65959 -0.64038 -0.63747 -0.61108 -0.58528 -0.56655 -0.55912 -0.54111 -0.53640 -0.53120 -0.52663 -0.52024 -0.48496 -0.47386 -0.44479 -0.43545 -0.42802 -0.41912 -0.41237 -0.41002 -0.40980 -0.40721 -0.40613 -0.39849 -0.39515 -0.38663 -0.38546 -0.37692 -0.37171 -0.37002 -0.36450 -0.36353 -0.35183 -0.34299 -0.34211 -0.33679 -0.32744 -0.32386 -0.31797 -0.30945 -0.29895 -0.29715 -0.25053 -0.24848 -0.24355 -0.23029 -0.20144 -0.16467 -0.09889 -0.06274 -0.06019 -0.03909 -0.00520 0.00123 0.02383 0.04872 0.06020 0.07484 0.07648 0.08534 0.09307 0.10433 0.10659 0.11349 0.11972 0.12222 0.12339 0.12916 0.13140 0.14165 0.14550 0.15443 0.15956 0.16958 0.17594 0.18076 0.18980 0.19590 0.19710 0.20442 0.20918 0.21367 0.22051 0.22562 0.23384 0.24152 0.24320 0.25050 0.25609 0.26209 0.26946 0.27518 0.27800 0.27919 0.28782 0.29428 0.30002 0.30168 0.30919 0.31546 0.31960 0.32692 0.33477 0.34178 0.34893 0.35126 0.36022 0.36361 0.36739 0.37231 0.37472 0.38272 0.38359 0.39632 0.40111 0.40462 0.40988 0.41181 0.42093 0.42494 0.43015 0.44460 0.45603 0.46281 0.47209 0.47770 0.48518 0.48701 0.50512 0.52145 0.53240 0.53965 0.54303 0.55579 0.58129 0.58324 0.58961 0.59482 0.60266 0.62163 0.63572 0.64779 0.65535 0.66936 0.70243 0.70666 0.73017 0.73596 0.74087 0.74788 0.75017 0.76339 0.78349 0.80707 0.82762 0.85123 0.85580 0.85785 0.87474 0.89130 0.91001 0.92423 0.93172 0.93431 0.94149 0.95737 0.96330 0.97547 0.97657 0.99925 1.00499 1.01479 1.02061 1.03742 1.05705 1.06403 1.08581 1.10759 1.12033 1.12134 1.13449 1.14818 1.16344 1.17500 1.17762 1.20384 1.22818 1.23570 1.24010 1.26230 1.28089 1.31302 1.38670 1.40854 1.43316 1.46805 1.50088 1.51531 1.68171 1.75680 1.82216 2.13557 22.23120 22.29314 22.43425 22.44345 22.52978 22.54524 22.57290 22.58732 22.60136 22.62665 22.66006 22.67972 22.71947 22.72643 22.74339 22.79470 22.81749 31.45945 31.52126 41.51428 52.87787 52.89833 53.02575 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 37 38 F F F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.182939 -0.137655 -0.136952 -0.209404 -0.079235 -0.457726 -0.383794 0.293288 0.274269 0.192681 0.158761 -0.546980 -0.428329 -0.391608 -0.397297 0.535736 -0.630246 -0.621757 -0.493695 -0.235094 -0.234202 0.131460 0.294652 0.253550 0.310742 0.267374 0.245709 0.238831 0.248344 0.206280 0.220012 0.229750 0.209498 0.221187 0.228415 0.228620 0.227256 0.350498 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 F F F O N N C C C C C C C C C C C C C C C C C -0.182939 -0.137655 -0.136952 -0.209404 -0.079235 -0.107229 -0.130244 0.293288 0.274269 0.192681 0.158761 -0.236238 -0.160956 -0.145899 -0.158467 0.535736 0.044390 0.038678 -0.265280 -0.006474 -0.006946 0.131460 0.294652 0.00000 1.27616915e+00 -1.12212236e+00 3.30103552e-01 3.47018665e+02 -1.45921233e+01 2.12419321e+02 -2.55060551e+00 -1.54163188e+01 1.09194439e+02 -4.2082 -0.0009 -0.0009 -0.0005 2.5411 6.6028 18.4717 30.6423 37.3259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3611 30.5890 37.3214 61.8576 69.9980 78.5209 105.8122 115.5924 149.3452 173.3040 176.2417 212.0134 225.7238 236.9783 264.3204 275.2745 280.1131 313.3115 342.0419 354.5129 361.5364 389.3603 407.5954 419.9305 439.2531 448.0492 474.4477 498.7599 523.3792 538.6426 579.3451 592.6476 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