Gaussian 09 GINC-KIMIK2065 CBGUSER 000197013 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 247.20170319999988 0 1 AuxInfo=1/0/N:20,18,14,19,17,13,10,11,12,8,7,15,6,3,5,4,9,2,16,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s1s9;s13s15;s14;s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26039.inp" -scrdir="/scratch/" chk=000197013.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 000197013 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 19 12 12 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 18.9984033 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 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 0 0 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 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 16 3 4 7 8 10 9 14 6 7 12 8 13 21 22 11 16 11 23 24 15 25 17 26 18 27 17 20 19 28 19 29 30 31 32 33 1.3351 1.4362 1.4671 1.392 1.3922 1.4545 1.4164 1.4164 1.4251 1.4141 1.4376 1.412 1.4402 1.0918 1.0898 1.4513 1.4169 1.3519 1.0902 1.0907 1.3709 1.088 1.3644 1.0896 1.3862 1.0914 1.441 1.4937 1.3858 1.0888 1.4074 1.0902 1.0886 1.0979 1.0997 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 8 2 2 9 6 6 7 5 5 8 2 2 5 3 3 6 4 4 11 3 3 11 9 9 10 5 5 15 6 6 17 4 4 18 12 12 17 1 1 9 13 13 15 14 14 19 16 16 18 15 15 15 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 4 7 7 8 10 10 9 14 14 7 12 12 8 13 13 5 21 21 6 22 22 11 16 16 11 23 23 10 24 24 15 25 25 17 26 26 18 27 27 17 20 20 9 19 19 15 28 28 19 29 29 18 30 30 31 32 33 32 33 33 118.9231 119.0821 121.9948 119.9576 119.2851 120.7573 119.3322 121.369 119.2988 119.2334 119.1874 121.5792 119.3572 118.7829 121.8599 121.4074 120.023 118.5697 120.9624 119.9665 119.0711 120.1316 117.3418 122.5266 121.4333 117.3667 121.2 120.8947 118.1654 120.9399 120.7645 118.1173 121.1182 120.7305 118.2031 121.0663 121.2853 119.0918 119.6228 119.9 121.8835 118.2165 118.6368 117.7281 123.6351 120.6346 121.0256 118.3398 120.543 120.283 119.174 117.8959 121.6285 120.4756 112.8128 111.2267 111.2295 107.0059 107.0052 107.2641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 8 8 2 2 14 14 2 2 9 9 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 4 4 16 16 4 4 11 11 3 3 23 23 5 5 25 25 6 6 26 26 4 4 27 27 12 12 20 20 12 12 12 17 17 17 1 1 9 9 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 8 10 8 10 9 14 9 14 5 21 5 21 6 22 6 22 11 23 11 23 11 16 11 16 18 27 18 27 8 13 8 13 2 21 2 21 15 25 15 25 3 22 3 22 17 26 17 26 10 24 10 24 1 19 1 19 9 24 9 24 17 20 17 20 15 28 15 28 19 29 19 29 13 28 13 28 31 32 33 31 32 33 18 30 18 30 16 30 16 30 179.9994 -0.0013 0.0002 179.9995 0.0006 -179.9987 179.9998 0.0005 0.0009 -179.9989 -179.9983 0.0019 0.0008 -179.9986 -179.9984 0.0021 0.0006 -179.9989 179.9999 0.0004 0.0008 -179.9989 -179.9998 0.0005 179.999 -0.0011 -0.0003 179.9996 0.0039 -179.9959 -179.9945 0.0056 -0.003 179.9968 179.9955 -0.0047 -0.0013 179.9973 -179.9997 -0.0012 -0.0029 179.9965 179.997 -0.0036 -0.005 179.9945 179.9952 -0.0054 -0.0016 179.9981 179.9981 -0.0022 179.9997 -0.0004 0.0 180.0 0.0008 -179.9988 -179.9997 0.0006 -0.0037 179.9958 179.9978 -0.0027 0.0 179.9989 -179.9995 -0.0006 0.0 -179.9999 -179.9999 0.0001 0.0044 -179.9945 -179.9951 0.006 -0.0136 120.2353 -120.2636 179.9859 -59.7652 59.7359 180.0 0.0 0.0 -180.0 0.0001 -179.9999 -179.9999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9374 LenP2D= 30901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.93D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00849 0.01493 0.01517 0.01547 0.01659 0.01682 0.01708 0.01718 0.01746 0.01768 0.01834 0.01878 0.01976 0.01981 0.01996 0.02019 0.02031 0.02052 0.02056 0.02064 0.02070 0.02074 0.02120 0.02142 0.02151 0.02191 0.02246 0.02269 0.07170 0.07285 0.14483 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16141 0.16166 0.19566 0.22140 0.22376 0.22533 0.23280 0.23563 0.24006 0.24477 0.24649 0.24806 0.24989 0.25017 0.25064 0.26005 0.33007 0.33704 0.33715 0.33866 0.34426 0.34623 0.34695 0.34752 0.34795 0.34808 0.34839 0.34883 0.34960 0.35038 0.35073 0.35717 0.36735 0.37584 0.38014 0.38502 0.38535 0.39866 0.40526 0.40759 0.41942 0.42052 0.43294 0.45014 0.45304 0.46013 0.46695 0.47715 0.49079 0.49311 0.51691 0.53153 RFO step: Lambda=-3.33261579D-06. 1 2 0.00115680 0.00000065 0.00000046 0.00000007 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 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 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 2.67072 2.75491 2.78246 2.66713 2.66911 2.73787 2.72397 2.69805 2.74733 2.68770 2.71846 2.67955 2.71773 2.06958 2.07395 2.73723 2.68723 2.60445 2.07167 2.06625 2.63910 2.07437 2.62830 2.07242 2.65356 2.06595 2.72842 2.86745 2.63185 2.07338 2.68516 2.06875 2.06657 2.08482 2.09154 2.09154 2.07563 2.06308 2.14448 2.09079 2.08850 2.10390 2.06993 2.14681 2.06645 2.07903 2.07483 2.12933 2.07160 2.06941 2.14217 2.13516 2.09839 2.04963 2.12671 2.07574 2.08074 2.11094 2.05604 2.11620 2.12035 2.06304 2.09980 2.10102 2.06646 2.11571 2.12604 2.06837 2.08878 2.10807 2.07411 2.10100 2.11997 2.09587 2.06735 2.06997 2.12839 2.08483 2.05269 2.06619 2.16431 2.11805 2.09444 2.07070 2.10734 2.09454 2.08131 2.05226 2.10127 2.12966 1.94822 1.93948 1.93946 1.88342 1.88343 1.86655 -3.14134 0.00024 0.00022 -3.14139 -0.00027 3.14122 3.14136 -0.00033 -0.00010 -3.14159 3.14146 -0.00004 -0.00013 3.14155 3.14148 -0.00003 -0.00005 3.14154 3.14153 -0.00007 0.00012 3.14157 -3.14138 0.00007 -3.14149 0.00007 0.00001 3.14156 0.00021 -3.14143 -3.14141 0.00013 -0.00011 3.14138 3.14151 -0.00018 -0.00009 3.14152 3.14147 -0.00010 -0.00009 3.14142 3.14155 -0.00013 -0.00006 3.14156 3.14148 -0.00008 0.00008 3.14153 -3.14137 0.00008 3.14148 -0.00012 -0.00025 3.14134 -0.00012 -3.14157 3.14148 0.00004 -0.00002 3.14153 3.14155 -0.00008 -0.00005 -3.14156 3.14151 0.00000 -0.00006 3.14158 3.14157 0.00002 0.00009 -3.14158 -3.14146 0.00005 -0.00018 2.10328 -2.10364 3.14137 -1.03835 1.03791 -3.14153 0.00005 0.00007 -3.14154 0.00002 -3.14155 3.14157 -0.00001 0.00036 -0.00018 -0.00005 -0.00028 -0.00027 0.00033 0.00017 -0.00022 -0.00015 0.00002 0.00016 0.00006 0.00012 0.00006 -0.00005 0.00008 -0.00030 -0.00037 -0.00003 0.00002 -0.00016 -0.00013 -0.00015 -0.00003 -0.00023 0.00010 0.00007 -0.00009 0.00002 -0.00011 0.00040 -0.00004 -0.00018 -0.00006 -0.00006 -0.00007 -0.00003 0.00016 -0.00013 -0.00001 -0.00004 0.00005 0.00008 -0.00031 0.00023 -0.00007 0.00005 0.00002 0.00007 -0.00003 -0.00004 -0.00008 -0.00006 0.00014 -0.00008 0.00007 0.00001 -0.00012 -0.00025 0.00037 0.00007 -0.00006 -0.00001 0.00003 -0.00003 0.00000 -0.00008 0.00001 0.00008 0.00003 -0.00003 0.00000 0.00000 -0.00012 0.00013 0.00008 -0.00011 0.00002 -0.00003 -0.00018 0.00022 -0.00004 -0.00001 0.00005 -0.00007 -0.00007 0.00014 -0.00012 0.00009 0.00003 0.00014 0.00006 0.00006 -0.00012 -0.00012 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00001 -0.00004 0.00000 0.00000 -0.00012 0.00006 0.00000 0.00007 -0.00005 -0.00013 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0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00016 0.00018 0.00001 -0.00016 0.00018 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 2.67203 2.75447 2.78235 2.66656 2.66856 2.73863 2.72449 2.69754 2.74714 2.68774 2.71877 2.67965 2.71793 2.06973 2.07380 2.73733 2.68643 2.60383 2.07156 2.06628 2.63888 2.07401 2.62810 2.07233 2.65308 2.06623 2.72845 2.86725 2.63183 2.07307 2.68611 2.06864 2.06601 2.08461 2.09133 2.09133 2.07555 2.06357 2.14406 2.09070 2.08832 2.10417 2.07027 2.14574 2.06718 2.07878 2.07500 2.12941 2.07189 2.06923 2.14206 2.13494 2.09789 2.05035 2.12649 2.07596 2.08074 2.11055 2.05483 2.11781 2.12063 2.06285 2.09970 2.10105 2.06636 2.11577 2.12577 2.06839 2.08902 2.10826 2.07407 2.10085 2.12005 2.09513 2.06800 2.07026 2.12787 2.08506 2.05238 2.06525 2.16556 2.11786 2.09422 2.07111 2.10710 2.09394 2.08215 2.05165 2.10169 2.12984 1.94894 1.93990 1.93987 1.88268 1.88268 1.86638 -3.14133 0.00025 0.00021 -3.14140 -0.00027 3.14120 3.14138 -0.00033 -0.00009 -3.14159 3.14144 -0.00006 -0.00011 3.14155 3.14150 -0.00002 -0.00005 3.14156 3.14152 -0.00005 0.00011 3.14157 -3.14137 0.00010 -3.14148 0.00005 -0.00001 3.14152 0.00021 -3.14142 -3.14142 0.00013 -0.00012 3.14139 3.14152 -0.00017 -0.00008 3.14153 3.14147 -0.00010 -0.00010 3.14142 3.14154 -0.00012 -0.00007 3.14155 3.14148 -0.00009 0.00009 3.14153 -3.14137 0.00007 3.14149 -0.00012 -0.00023 3.14134 -0.00012 -3.14156 3.14145 0.00002 -0.00003 3.14152 3.14154 -0.00009 -0.00005 -3.14157 3.14152 0.00000 -0.00006 3.14157 -3.14159 0.00004 0.00010 -3.14156 -3.14145 0.00007 -0.00017 2.10312 -2.10346 3.14138 -1.03851 1.03810 -3.14156 0.00004 0.00005 -3.14154 0.00004 -3.14155 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000101 0.007323 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.039099e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 16 3 4 7 8 10 9 14 6 7 12 8 13 21 22 11 16 11 23 24 15 25 17 26 18 27 17 20 19 28 19 29 30 31 32 33 1.4133 1.4578 1.4724 1.4114 1.4124 1.4488 1.4415 1.4277 1.4538 1.4223 1.4385 1.418 1.4382 1.0952 1.0975 1.4485 1.422 1.3782 1.0963 1.0934 1.3965 1.0977 1.3908 1.0967 1.4042 1.0933 1.4438 1.5174 1.3927 1.0972 1.4209 1.0947 1.0936 1.1032 1.1068 1.1068 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 4 2 2 8 2 2 9 6 6 7 5 5 8 2 2 5 3 3 6 4 4 11 3 3 11 9 9 10 5 5 15 6 6 17 4 4 18 12 12 17 1 1 9 13 13 15 14 14 19 16 16 18 15 15 15 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 20 20 20 4 7 7 8 10 10 9 14 14 7 12 12 8 13 13 5 21 21 6 22 22 11 16 16 11 23 23 10 24 24 15 25 25 17 26 26 18 27 27 17 20 20 9 19 19 15 28 28 19 29 29 18 30 30 31 32 33 32 33 33 118.925 118.2056 122.8694 119.7932 119.6624 120.5444 118.5982 123.0029 118.3989 119.1197 118.8788 122.0015 118.6942 118.5684 122.7374 122.3358 120.2289 117.4353 121.8515 118.9311 119.2174 120.9478 117.8026 121.2496 121.4872 118.2032 120.3096 120.3794 118.3994 121.2213 121.8131 118.5089 119.678 120.7838 118.8378 120.3784 121.4654 120.0844 118.4502 118.6008 121.9475 119.4517 117.6105 118.3839 124.0057 121.3551 120.0023 118.6425 120.7416 120.0082 119.2503 117.5859 120.3938 122.0203 111.6246 111.1237 111.1226 107.9122 107.9124 106.9456 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 8 8 2 2 14 14 2 2 9 9 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 4 4 16 16 4 4 11 11 3 3 23 23 5 5 25 25 6 6 26 26 4 4 27 27 12 12 20 20 12 12 12 17 17 17 1 1 9 9 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 8 10 8 10 9 14 9 14 5 21 5 21 6 22 6 22 11 23 11 23 11 16 11 16 18 27 18 27 8 13 8 13 2 21 2 21 15 25 15 25 3 22 3 22 17 26 17 26 10 24 10 24 1 19 1 19 9 24 9 24 17 20 17 20 15 28 15 28 19 29 19 29 13 28 13 28 31 32 33 31 32 33 18 30 18 30 16 30 16 -179.9855 0.0138 0.0125 -179.9882 -0.0156 179.9787 179.9865 -0.0192 -0.0057 -180.0 179.9923 -0.002 -0.0072 179.9977 179.9935 -0.0016 -0.0027 179.9969 179.9967 -0.0038 0.0066 179.9988 -179.988 0.0043 -179.9938 0.0041 0.0005 179.9984 0.0118 -179.9908 -179.9897 0.0076 -0.0065 179.988 179.9952 -0.0104 -0.0052 179.9958 179.9932 -0.0058 -0.0051 179.99 179.9977 -0.0072 -0.0037 179.9982 179.9936 -0.0045 0.0046 179.9966 -179.9873 0.0047 179.9934 -0.0066 -0.0144 179.9856 -0.0067 -179.9984 179.9938 0.002 -0.0012 179.9962 179.9977 -0.0048 -0.0029 -179.998 179.9952 0.0001 -0.0034 179.9992 -180.0013 0.0013 0.0054 -179.9994 -179.9921 0.003 -0.0103 120.5093 -120.5295 179.9871 -59.4932 59.468 -179.9963 0.0028 0.0038 -179.9971 0.0013 -179.9977 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.20170319999988 AuxInfo=1/0/N:20,18,14,19,17,13,10,11,12,8,7,15,6,3,5,4,9,2,16,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s1s9;s13s15;s14;s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855189 0.000000 5.067594 1.436179 0.000000 3.637810 1.467140 2.500645 0.000000 7.302367 2.447198 2.827367 3.801911 0.000000 7.440194 2.836012 2.440239 4.302721 1.425125 0.000000 6.107504 1.391970 2.437946 2.500836 1.414099 2.449294 0.000000 6.430382 2.449013 1.392188 3.777920 2.449067 1.412036 2.807983 0.000000 2.367104 2.488871 2.855649 1.416360 4.935758 5.126402 3.772925 4.247788 0.000000 4.188505 2.494315 1.454456 2.857239 4.281735 3.774748 3.761871 2.474809 2.439068 0.000000 2.837577 2.863725 2.448275 2.485210 5.109816 4.888157 4.255014 3.710433 1.451343 1.351930 0.000000 8.586102 3.766566 4.264803 4.989846 1.437628 2.469013 2.489109 3.758047 6.234834 5.719234 6.521919 0.000000 8.822855 4.275859 3.766354 5.742767 2.466106 1.440207 3.758032 2.492974 6.537277 4.967695 6.182026 2.819668 0.000000 4.095375 2.514413 3.806282 1.416429 4.356224 5.202709 2.942125 4.961922 2.444554 4.273011 3.775851 5.254123 6.608045 0.000000 9.744127 4.888938 5.090684 6.215679 2.441793 2.834619 3.737382 4.246459 7.377547 6.515636 7.482339 1.370899 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13091 0.86138 1.02284 0.90554 1.24971 1.30879 1.39196 0.38363 0.41966 0.49431 1.17429 0.81366 0.74967 0.45813 0.92338 0.92428 0.78036 -0.07924 -0.18307 0.21573 1.17430 0.81374 0.75277 0.44268 0.93617 0.91680 0.77575 -0.09404 -0.40569 0.20449 1.17431 0.81371 0.75213 0.45461 0.91621 0.92857 0.77554 -0.16640 -0.13800 0.21486 1.17431 0.81372 0.75424 0.42947 0.93448 0.92164 0.76921 -0.06292 -0.32687 0.20267 1.17430 0.81376 0.75355 0.44259 0.93046 0.92281 0.77576 -0.07572 -0.35724 0.20355 1.17429 0.81382 0.74486 0.59374 0.92748 0.94458 0.77084 0.17795 0.21494 0.25083 1.17431 0.81383 0.74692 0.59983 0.93151 0.94198 0.76506 0.25954 0.23085 0.25606 1.17426 0.81381 0.74980 0.45343 0.91331 0.92710 0.80402 -0.12199 -0.08877 0.23276 1.17434 0.81393 0.75091 0.55574 0.93217 0.93784 0.76025 0.13168 0.17879 0.24439 1.17432 0.81398 0.74823 0.54781 0.95959 0.91120 0.76614 0.16618 0.09555 0.24152 1.17432 0.81389 0.74872 0.56401 0.92598 0.93431 0.77888 0.19932 0.25764 0.25499 1.17435 0.81395 0.75326 0.53630 0.92240 0.94888 0.75871 0.07450 0.20004 0.24608 1.17430 0.81399 0.74823 0.54088 0.94117 0.92457 0.77765 0.12239 0.11576 0.24146 1.17438 0.81398 0.75811 0.36795 0.92919 0.90948 0.75485 -0.16730 -0.22936 0.20711 1.17440 0.81378 0.78115 0.27775 0.81792 0.87150 0.84583 0.00589 0.02275 0.19072 1.17436 0.81399 0.75068 0.55352 0.94840 0.91550 0.76567 0.18627 0.01458 0.24584 1.17437 0.81407 0.75293 0.51974 0.92292 0.94393 0.75681 -0.03847 0.13498 0.24228 1.17430 0.81411 0.74771 0.55292 0.94958 0.91051 0.79267 0.16759 0.06294 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AuxInfo=1/0/N:20,18,14,19,17,13,10,11,12,8,7,15,6,3,5,4,9,2,16,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s1s9;s13s15;s14;s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930884 0.000000 5.107821 1.457833 0.000000 3.734523 1.472416 2.523825 0.000000 7.412121 2.482388 2.862356 3.843715 0.000000 7.528065 2.885714 2.473739 4.357491 1.453822 0.000000 6.223157 1.411382 2.462160 2.532929 1.422270 2.479699 0.000000 6.484399 2.483236 1.412434 3.817038 2.470579 1.417959 2.826760 0.000000 2.425354 2.505530 2.867513 1.441461 4.987030 5.178094 3.818770 4.279885 0.000000 4.206645 2.512946 1.448819 2.887146 4.311169 3.795533 3.786847 2.484752 2.452908 0.000000 2.828476 2.891587 2.466666 2.514632 5.164145 4.939751 4.301424 3.748615 1.448481 1.378218 0.000000 8.709862 3.802736 4.300645 5.034981 1.438547 2.490607 2.502157 3.777945 6.291645 5.749455 6.578403 0.000000 8.903949 4.323234 3.802029 5.795332 2.486283 1.438159 3.782542 2.506895 6.587603 4.991510 6.234937 2.836321 0.000000 4.197050 2.548836 3.853640 1.427746 4.438355 5.296379 3.016099 5.029755 2.464530 4.313124 3.801514 5.345550 6.699666 0.000000 9.889429 4.959774 5.159451 6.293001 2.477470 2.878166 3.781765 4.295602 7.464456 6.576173 7.570623 1.396549 2.471609 6.711171 0.000000 1.413282 3.794625 4.289483 2.451958 6.258467 6.568043 4.983572 5.701882 1.422020 3.754362 2.501464 7.485652 7.988293 2.783776 8.725831 0.000000 9.956005 5.150353 4.933328 6.596726 2.846399 2.459713 4.268494 3.769405 7.571938 6.231161 7.399460 2.442424 1.390839 7.284303 1.443817 8.928974 0.000000 3.698130 3.833404 4.993227 2.470472 5.841993 6.658694 4.419847 6.272432 2.847153 5.145067 4.295446 6.728164 8.075247 1.404202 8.102599 2.406551 8.687495 0.000000 2.410059 4.347826 5.191668 2.875793 6.654276 7.230941 5.267483 6.577968 2.485367 4.937464 3.800290 7.713619 8.669093 2.455735 9.043036 1.392715 9.453423 1.420924 0.000000 11.252654 6.331610 6.649398 7.583129 3.879255 4.395039 5.050591 5.812737 8.830830 8.076906 9.031445 2.548617 3.845038 7.820283 1.517391 10.034162 2.557637 9.174141 10.227099 0.000000 6.490512 2.178943 3.465428 2.777101 2.158147 3.459285 1.095172 3.921602 4.203318 4.685513 4.975309 2.700618 4.642174 2.698865 4.092995 5.145206 4.881895 4.050251 5.133369 5.126015 0.000000 6.893887 3.474227 2.167768 4.689775 3.466762 2.175849 3.924218 1.097487 4.899259 2.695002 4.069500 4.662371 2.742999 5.987059 4.943782 6.301053 4.126509 7.160051 7.314788 6.434673 5.019089 0.000000 4.858717 3.494760 2.191387 3.983334 4.926970 4.112045 4.650949 2.696372 3.452461 1.096279 2.150893 6.338847 5.081727 5.409391 6.984904 4.648888 6.419312 6.214147 5.911461 8.502169 5.625117 2.440315 0.000000 2.458451 3.984709 3.465619 3.489208 6.233292 5.914747 5.394806 4.640640 2.190934 2.158074 1.093412 7.655445 7.147380 4.654468 8.613440 2.718104 8.366844 4.899510 4.109868 10.087672 6.051677 4.776578 2.498269 0.000000 8.874514 4.135107 4.932993 5.140460 2.186730 3.479537 2.726917 4.653379 6.508142 6.361426 7.016085 1.097711 3.934021 5.149904 2.161800 7.566827 3.443500 6.464921 7.594250 2.763210 2.462885 5.614973 7.070963 8.108787 0.000000 9.218564 4.966657 4.151531 6.412626 3.477713 2.189172 4.663838 2.743770 7.016517 5.110671 6.444660 3.932995 1.096679 7.452838 3.467076 8.437467 2.163297 8.791038 9.250789 4.720474 5.603057 2.522071 4.962264 7.248807 5.030698 0.000000 5.289948 2.792743 4.235957 2.190557 4.068266 5.167588 2.707464 5.199543 3.461849 4.985371 4.697861 4.721909 6.489504 1.093256 6.116666 3.876677 6.874227 2.151667 3.434080 7.087282 2.025734 6.241708 6.066917 5.627317 4.346991 7.356755 0.000000 10.982036 6.224332 5.913497 7.678782 3.943494 3.454806 5.365647 4.662697 8.617312 7.147013 8.368300 3.428191 2.159714 8.381488 2.192513 9.988536 1.097186 9.784666 10.541313 2.739376 5.959769 4.837274 7.226041 9.300217 4.340383 2.494074 7.961533 0.000000 4.581725 4.716212 5.972314 3.458942 6.480424 7.442048 5.074271 7.192863 3.941887 6.216922 5.390165 7.194336 8.826213 2.169754 8.589228 3.399721 9.313968 1.094735 2.176607 9.531128 4.497526 8.127649 7.293407 5.975493 6.773813 9.611101 2.472562 10.406782 0.000000 2.634987 5.440998 6.249599 3.969198 7.738631 8.323217 6.344129 7.645690 3.466716 5.890684 4.663998 8.770825 9.761370 3.456128 10.112003 2.162572 10.544240 2.205167 1.093582 11.269260 6.154311 8.349660 6.810041 4.781808 8.604787 10.332533 4.346591 11.633061 2.535832 0.000000 11.255242 6.416345 6.963394 7.529138 4.104443 4.929228 5.044911 6.318171 8.862658 8.411526 9.236491 2.667701 4.649348 7.562681 2.180243 9.969009 3.485478 8.857881 10.011005 1.103237 4.881668 7.066572 8.956155 10.317717 2.418931 5.614047 6.719930 3.814474 9.095629 11.014199 0.000000 11.869452 6.964041 7.199509 8.236821 4.523277 4.893839 5.725876 6.289214 9.453337 8.601037 9.597822 3.280651 4.186774 8.508300 2.176685 10.673835 2.868011 9.861318 10.895719 1.106796 5.839522 6.826148 8.966654 10.637404 3.535351 4.943118 7.791685 2.783729 10.226207 11.939798 1.786960 0.000000 11.869466 6.964105 7.199396 8.236989 4.523313 4.893714 5.726014 6.289028 9.453380 8.600845 9.597697 3.280753 4.186565 8.508703 2.176673 10.673964 2.867823 9.861774 10.896035 1.106798 5.839818 6.825847 8.966354 10.637235 3.535577 4.942834 7.792230 2.783439 10.226802 11.940148 1.786964 1.778787 0.000000 0.9577897 0.1707916 0.1450779 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= 219 221 221 222 222 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9337 LenP2D= 30707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.01D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -830.344891688761 -830.436691711066 -0.091800022306 -830.569380656798 -0.132688945732 -830.306541678237 0.262838978562 -830.585682023818 -0.279140345582 -830.613021232965 -0.027339209146 -830.613373350047 -0.000352117082 -830.613405291972 -0.000031941925 -830.613412002000 -0.000006710028 -830.613448437496 -0.000036435496 -830.613448254978 0.000000182517 -830.613448678894 -0.000000423916 -830.613448725693 -0.000000046799 -830.613448738726 -0.000000013033 -830.613448740372 -0.000000001646 -830.613448740398 -0.000000000026 -830.613448740402 -0.000000000003 -830.613448740 17 8.272821176191e+02 -4.650787673291e+03 1.634661960999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.46829982e-01 4.10335002e-01 2.73425105e-03 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 9 6 6 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 0.043601004 -0.040983843 -0.000418729 0.011921534 0.003103442 0.000076307 0.013197044 -0.009617258 -0.000086744 -0.011393336 0.005315524 0.000039546 0.000179985 0.016417729 0.000220475 -0.008181152 -0.015530299 -0.000232783 -0.006407184 0.005969015 0.000065391 -0.009143045 -0.002408839 -0.000063550 0.003299725 -0.007262583 -0.000087302 -0.023771254 -0.003103222 -0.000108132 0.025117675 0.006727514 0.000165286 0.017115291 -0.001924918 0.000025818 0.016275585 -0.011677634 -0.000109989 -0.010685989 0.002689339 -0.000000353 -0.013768204 -0.004335730 -0.000096985 -0.031408686 0.026677332 0.000263343 -0.009704527 0.011774797 0.000124951 0.004363719 0.010298362 0.000148564 0.002307196 0.005338954 0.000076680 -0.007802423 0.008095905 0.000077454 -0.002252041 0.001402937 0.000009933 -0.000175055 -0.004788296 -0.000063930 0.000122012 -0.004182237 -0.000055335 0.002244362 -0.001446622 -0.000012705 -0.000305900 0.005956224 0.000078559 -0.001091847 -0.004749929 -0.000063615 0.001505416 0.002314209 0.000035320 -0.004856987 -0.002075662 -0.000037959 0.000252683 0.003240704 0.000044402 0.004094547 -0.002040922 -0.000016270 0.002457920 0.003308600 0.000050231 -0.003544110 -0.001205374 -0.003154315 -0.003563955 -0.001297219 0.003106438 0.043601004 0.009901525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.623433722499 -830.623485924378 -0.000052201879 -830.623482835127 0.000003089251 -830.623501726471 -0.000018891344 -830.623502349287 -0.000000622817 -830.623502445124 -0.000000095837 -830.623502452337 -0.000000007212 -830.623502452823 -0.000000000486 -830.623502452845 -0.000000000022 -830.623502452876 -0.000000000031 -830.623502452876 0.000000000000 -830.623502453 11 8.263606495860e+02 -4.619978778391e+03 1.619814144554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -24.273765 -9.989187 -9.930625 -9.928462 -9.925935 -9.922151 -9.921757 -9.921358 -9.920185 -9.919567 -9.918033 -9.913032 -9.911795 -9.911101 -9.910954 -9.910552 -9.910356 -9.909755 -9.906616 -9.897084 -1.101496 -0.812753 -0.794201 -0.765213 -0.735192 -0.718122 -0.696918 -0.692545 -0.665755 -0.653402 -0.624141 -0.589434 -0.572008 -0.554871 -0.545640 -0.536462 -0.500407 -0.482099 -0.466861 -0.459829 -0.440506 -0.430325 -0.423143 -0.408458 -0.398502 -0.394203 -0.389574 -0.385436 -0.378802 -0.377725 -0.363860 -0.359794 -0.356785 -0.348511 -0.339976 -0.331208 -0.329020 -0.322271 -0.303814 -0.301475 -0.298548 -0.288684 -0.277023 -0.262694 -0.242186 -0.227613 -0.203861 -0.183441 -0.091294 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1S 2S 32 H 1S 2S 33 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13098 0.86134 1.02507 0.91654 1.24229 1.28029 1.39475 0.41218 0.43380 0.50745 1.17433 0.81371 0.74742 0.48889 0.91481 0.91341 0.77756 -0.09039 -0.18943 0.21895 1.17434 0.81378 0.75196 0.45993 0.92995 0.90879 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0.21061 1.17451 0.81377 0.77725 0.34752 0.80313 0.84527 0.84123 0.00173 0.01900 0.20080 1.17439 0.81403 0.75036 0.56716 0.93969 0.90993 0.75984 0.18396 0.01407 0.25020 1.17440 0.81410 0.75317 0.52851 0.91234 0.93785 0.75591 -0.03805 0.13445 0.24669 1.17433 0.81412 0.74849 0.56211 0.94840 0.90294 0.78541 0.15543 0.06113 0.25413 1.17419 0.81431 0.72329 0.73359 0.89824 0.90957 0.92406 0.18945 0.22063 0.22602 0.51868 0.25174 0.51556 0.23679 0.51590 0.24081 0.51297 0.22358 0.51654 0.23871 0.51595 0.24282 0.51904 0.25276 0.51568 0.25225 0.51531 0.25293 0.50963 0.23391 0.51139 0.26192 0.50738 0.26172 0.50738 0.26172 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 F C C 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 -0.204692 0.230744 0.471991 0.271108 0.403576 0.430973 -0.617629 -0.710939 0.170361 -0.481814 -0.429425 -0.635036 -0.432466 -0.401097 0.454469 0.175807 -0.363639 -0.219375 -0.406496 -0.813346 0.229574 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AuxInfo=1/0/N:20,18,14,19,17,13,10,11,12,8,7,15,6,3,5,4,9,2,16,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s1s9;s13s15;s14;s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000197013 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H13F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 247.20170319999988 0 1 AuxInfo=1/0/N:20,18,14,19,17,13,10,11,12,8,7,15,6,3,5,4,9,2,16,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s1s9;s13s15;s14;s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26499.inp" -scrdir="/scratch/" chk=000197013-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 000197013 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 19 12 12 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 18.9984033 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 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 0 0 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 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| 0.000925 0.000222 0.008227 0.001961 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.231081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.1804559289 226 532 226 68 68 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 33 33 33 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 0 247.20170319999988 AuxInfo=1/0/N:20,18,14,19,17,13,10,11,12,8,7,15,6,3,5,4,9,2,16,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s1s9;s13s15;s14;s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930884 0.000000 5.107822 1.457834 0.000000 3.734523 1.472416 2.523826 0.000000 7.412122 2.482389 2.862356 3.843715 0.000000 7.528064 2.885714 2.473738 4.357491 1.453822 0.000000 6.223157 1.411381 2.462160 2.532928 1.422270 2.479699 0.000000 6.484399 2.483236 1.412434 3.817038 2.470580 1.417959 2.826760 0.000000 2.425354 2.505530 2.867514 1.441461 4.987031 5.178093 3.818769 4.279885 0.000000 4.206645 2.512947 1.448819 2.887146 4.311169 3.795533 3.786846 2.484752 2.452908 0.000000 2.828476 2.891587 2.466666 2.514632 5.164145 4.939751 4.301424 3.748615 1.448482 1.378218 0.000000 8.709863 3.802736 4.300646 5.034981 1.438547 2.490608 2.502158 3.777946 6.291645 5.749456 6.578404 0.000000 8.903949 4.323234 3.802029 5.795332 2.486282 1.438160 3.782542 2.506895 6.587603 4.991511 6.234937 2.836322 0.000000 4.197050 2.548836 3.853641 1.427747 4.438356 5.296379 3.016099 5.029755 2.464530 4.313124 3.801514 5.345550 6.699667 0.000000 9.889429 4.959774 5.159451 6.293001 2.477469 2.878167 3.781766 4.295602 7.464456 6.576173 7.570623 1.396549 2.471609 6.711171 0.000000 1.413282 3.794624 4.289483 2.451958 6.258467 6.568043 4.983571 5.701882 1.422019 3.754361 2.501464 7.485652 7.988293 2.783776 8.725831 0.000000 9.956004 5.150352 4.933327 6.596725 2.846398 2.459713 4.268494 3.769405 7.571937 6.231160 7.399460 2.442424 1.390838 7.284302 1.443817 8.928974 0.000000 3.698130 3.833404 4.993228 2.470472 5.841994 6.658694 4.419847 6.272432 2.847153 5.145067 4.295447 6.728164 8.075248 1.404202 8.102599 2.406551 8.687494 0.000000 2.410059 4.347826 5.191668 2.875793 6.654277 7.230941 5.267483 6.577968 2.485366 4.937464 3.800290 7.713620 8.669093 2.455735 9.043036 1.392715 9.453423 1.420925 0.000000 11.252654 6.331610 6.649398 7.583128 3.879255 4.395039 5.050591 5.812738 8.830830 8.076906 9.031446 2.548616 3.845038 7.820283 1.517391 10.034161 2.557638 9.174141 10.227099 0.000000 6.490512 2.178943 3.465428 2.777101 2.158147 3.459285 1.095173 3.921602 4.203318 4.685513 4.975310 2.700618 4.642174 2.698866 4.092994 5.145206 4.881894 4.050251 5.133370 5.126014 0.000000 6.893887 3.474227 2.167768 4.689776 3.466762 2.175848 3.924218 1.097487 4.899260 2.695002 4.069500 4.662372 2.742999 5.987059 4.943782 6.301053 4.126509 7.160051 7.314788 6.434673 5.019089 0.000000 4.858717 3.494760 2.191387 3.983334 4.926970 4.112044 4.650949 2.696372 3.452462 1.096279 2.150893 6.338848 5.081728 5.409392 6.984904 4.648888 6.419312 6.214147 5.911461 8.502169 5.625118 2.440315 0.000000 2.458451 3.984709 3.465619 3.489207 6.233292 5.914746 5.394805 4.640640 2.190934 2.158073 1.093411 7.655446 7.147380 4.654467 8.613440 2.718104 8.366843 4.899510 4.109868 10.087671 6.051677 4.776578 2.498269 0.000000 8.874514 4.135107 4.932993 5.140460 2.186730 3.479538 2.726917 4.653379 6.508142 6.361426 7.016085 1.097711 3.934022 5.149905 2.161800 7.566827 3.443500 6.464921 7.594250 2.763210 2.462884 5.614974 7.070964 8.108787 0.000000 9.218564 4.966657 4.151530 6.412626 3.477712 2.189171 4.663838 2.743770 7.016517 5.110671 6.444660 3.932995 1.096678 7.452838 3.467076 8.437466 2.163296 8.791038 9.250789 4.720474 5.603057 2.522071 4.962264 7.248807 5.030698 0.000000 5.289948 2.792743 4.235958 2.190557 4.068266 5.167588 2.707464 5.199543 3.461849 4.985371 4.697862 4.721909 6.489505 1.093257 6.116666 3.876677 6.874226 2.151667 3.434080 7.087282 2.025734 6.241708 6.066918 5.627317 4.346991 7.356755 0.000000 10.982036 6.224331 5.913497 7.678782 3.943493 3.454806 5.365646 4.662697 8.617311 7.147013 8.368300 3.428190 2.159714 8.381488 2.192513 9.988535 1.097186 9.784666 10.541312 2.739376 5.959768 4.837273 7.226041 9.300216 4.340383 2.494073 7.961532 0.000000 4.581724 4.716213 5.972315 3.458942 6.480425 7.442048 5.074272 7.192863 3.941887 6.216922 5.390166 7.194337 8.826214 2.169755 8.589228 3.399721 9.313968 1.094734 2.176607 9.531129 4.497527 8.127650 7.293408 5.975492 6.773813 9.611101 2.472562 10.406782 0.000000 2.634987 5.440998 6.249599 3.969198 7.738631 8.323217 6.344128 7.645690 3.466716 5.890685 4.663999 8.770825 9.761370 3.456128 10.112003 2.162573 10.544240 2.205167 1.093582 11.269260 6.154311 8.349661 6.810042 4.781808 8.604787 10.332533 4.346591 11.633061 2.535832 0.000000 11.255242 6.416345 6.963394 7.529138 4.104443 4.929228 5.044911 6.318171 8.862658 8.411526 9.236492 2.667700 4.649348 7.562680 2.180243 9.969008 3.485478 8.857881 10.011004 1.103238 4.881667 7.066572 8.956155 10.317716 2.418930 5.614046 6.719929 3.814474 9.095629 11.014199 0.000000 11.869453 6.964042 7.199509 8.236822 4.523277 4.893840 5.725877 6.289215 9.453338 8.601037 9.597823 3.280651 4.186774 8.508301 2.176686 10.673835 2.868011 9.861318 10.895720 1.106796 5.839522 6.826148 8.966654 10.637404 3.535352 4.943118 7.791685 2.783729 10.226208 11.939798 1.786960 0.000000 11.869466 6.964105 7.199396 8.236989 4.523313 4.893715 5.726015 6.289028 9.453380 8.600845 9.597698 3.280753 4.186565 8.508703 2.176674 10.673964 2.867823 9.861774 10.896036 1.106798 5.839818 6.825847 8.966354 10.637235 3.535577 4.942834 7.792231 2.783439 10.226803 11.940148 1.786965 1.778787 0.000000 C19H13F 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 0 247.20170319999988 AuxInfo=1/0/N:20,18,14,19,17,13,10,11,12,8,7,15,6,3,5,4,9,2,16,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s5;s3s6;s4;s3;s9s10;s5;s6;s4;s12;s1s9;s13s15;s14;s16s18;s15;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9577896 0.1707916 0.1450779 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9337 LenP2D= 30707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.01D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -830.376862356309 -830.466918953705 -0.090056597396 -830.587876923686 -0.120957969982 -830.600642169009 -0.012765245322 -830.622075636744 -0.021433467735 -830.623309582792 -0.001233946048 -830.623353582692 -0.000043999899 -830.623375654547 -0.000022071856 -830.623377602272 -0.000001947725 -830.623483262269 -0.000105659997 -830.623483305141 -0.000000042872 -830.623483477260 -0.000000172119 -830.623483616687 -0.000000139427 -830.623483631606 -0.000000014919 -830.623483632847 -0.000000001241 -830.623483632913 -0.000000000066 -830.623483632935 -0.000000000022 -830.623483633 17 8.263607985557e+02 -4.619979039643e+03 1.619814301526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858071. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.46D+03 2.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.30D+02 2.48D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.52D+00 1.42D-01. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.00D-03 3.83D-03. 79 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.59D-07 3.42D-05. 16 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.53D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.80D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.823 12.558 221.545 0.003 0.001 81.986 845.069 32.617 513.222 0.024 0.008 125.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2374.800S 2017-10-30T21:11:53.000+01:00 -24.27377 -9.98919 -9.93062 -9.92846 -9.92593 -9.92215 -9.92175 -9.92136 -9.92018 -9.91956 -9.91803 -9.91303 -9.91179 -9.91110 -9.91095 -9.91055 -9.91035 -9.90975 -9.90661 -9.89708 -1.10150 -0.81275 -0.79420 -0.76521 -0.73519 -0.71812 -0.69692 -0.69254 -0.66575 -0.65340 -0.62414 -0.58943 -0.57201 -0.55487 -0.54564 -0.53646 -0.50040 -0.48210 -0.46686 -0.45983 -0.44051 -0.43032 -0.42314 -0.40846 -0.39850 -0.39420 -0.38957 -0.38543 -0.37880 -0.37772 -0.36386 -0.35979 -0.35678 -0.34851 -0.33997 -0.33120 -0.32902 -0.32227 -0.30381 -0.30147 -0.29855 -0.28868 -0.27702 -0.26269 -0.24219 -0.22761 -0.20386 -0.18344 -0.09129 -0.07076 -0.04378 -0.02831 -0.00767 0.01494 0.04807 0.05689 0.08476 0.09163 0.09525 0.10804 0.10895 0.11467 0.12026 0.13571 0.13730 0.14136 0.14500 0.14884 0.15641 0.16097 0.17564 0.17940 0.18925 0.19725 0.20640 0.21211 0.21458 0.22709 0.22951 0.23916 0.24255 0.25149 0.25372 0.26122 0.26491 0.27384 0.27425 0.28389 0.28985 0.29903 0.30789 0.31422 0.31836 0.31961 0.32437 0.33118 0.33758 0.33893 0.34584 0.35282 0.35931 0.36113 0.36424 0.37102 0.37363 0.37920 0.38021 0.38040 0.38508 0.39168 0.39562 0.40328 0.40600 0.41102 0.41950 0.42694 0.43133 0.43325 0.43940 0.47661 0.48281 0.49165 0.49603 0.49688 0.50078 0.50560 0.52101 0.52431 0.53940 0.55340 0.56198 0.56411 0.57649 0.59016 0.60340 0.60473 0.62679 0.63275 0.65358 0.67493 0.69270 0.70945 0.72131 0.74286 0.78204 0.79532 0.80731 0.83871 0.84850 0.87152 0.88073 0.90251 0.91206 0.93525 0.94866 0.95748 0.96496 0.96803 0.98577 1.00130 1.01007 1.01138 1.03465 1.05045 1.05349 1.06097 1.08197 1.08444 1.10866 1.13002 1.16007 1.17686 1.18232 1.18879 1.21520 1.24359 1.25965 1.28322 1.30824 1.33298 1.39029 1.39572 1.42358 1.45146 1.49425 1.93290 22.23682 22.41535 22.48072 22.51437 22.54620 22.57007 22.58820 22.61697 22.63674 22.63927 22.67574 22.70428 22.71917 22.74665 22.76124 22.76591 22.78742 22.79166 22.81238 52.99185 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 F C C 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 -0.204691 0.230778 0.471964 0.271075 0.403615 0.430981 -0.617636 -0.710934 0.170494 -0.481824 -0.429483 -0.635048 -0.432480 -0.401093 0.454460 0.175786 -0.363623 -0.219386 -0.406501 -0.813337 0.229568 0.247645 0.243286 0.263444 0.244738 0.241236 0.228201 0.232072 0.231759 0.256464 0.226683 0.230898 0.230891 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 F C C C C C C C C C C C C C C C C C C C -0.204691 0.230778 0.471964 0.271075 0.403615 0.430981 -0.388068 -0.463289 0.170494 -0.238538 -0.166039 -0.390309 -0.191244 -0.172893 0.454460 0.175786 -0.131551 0.012373 -0.150037 -0.124865 0.00000 -1.10000142e+00 4.84302876e-01 -2.33040935e-04 4.12823401e+02 1.25580007e+01 2.21544893e+02 3.43763383e-03 1.02376568e-03 8.19858690e+01 -9.5209 -0.0009 -0.0006 0.0003 1.9069 6.3138 47.1781 67.1088 97.3403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1727 67.1071 97.3377 115.3943 127.2489 175.0979 196.3630 235.3687 246.0598 267.2405 294.0380 327.4347 338.2294 396.0695 406.6052 458.2788 474.1504 482.7401 488.0925 508.0757 531.9494 550.1821 575.1672 583.6080 604.7172 615.5046 678.4055 700.4277 733.1039 759.5886 768.0257 782.5487 810.1147 819.7573 820.0599 837.5593 838.3065 874.4327 880.0464 887.6587 918.1338 937.8688 948.3369 966.4797 975.4807 990.5736 1005.6451 1030.1720 1049.8012 1066.2012 1141.9809 1158.2957 1175.8546 1186.3325 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