Gaussian 09 GINC-KIMIK2125 CBGUSER 000068519 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.15050959999985 0 1 AuxInfo=1/0/N:19,20,14,13,11,17,18,9,8,7,10,16,12,15,1,2,3,6,4,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:30FFFOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;;s7;s5s6s10;s8;s11s13;s1s2s3s8;s4s10;s10;s16;s17;s18s19;s9;s6;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21650.inp" -scrdir="/scratch/" chk=000068519.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068519 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 13 14 16 17 17 18 18 19 19 20 15 15 15 16 30 12 7 12 22 9 11 9 13 15 21 12 16 17 14 23 14 24 25 18 19 26 20 27 20 28 29 1.3659 1.3658 1.3648 1.3629 0.9726 1.2407 1.4166 1.4009 1.0167 1.3845 1.3844 1.3949 1.395 1.4916 1.0871 1.4562 1.3951 1.3949 1.3949 1.0795 1.3946 1.0866 1.0863 1.395 1.395 1.0862 1.3948 1.0868 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 12 6 6 9 9 9 13 7 7 8 12 12 16 7 7 14 5 5 6 8 8 14 11 11 13 1 1 1 2 2 3 4 4 10 10 10 19 16 16 20 17 17 20 18 18 19 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 12 22 22 9 11 11 13 15 15 8 21 21 16 17 17 14 23 23 6 10 10 14 24 24 13 25 25 2 3 8 3 8 8 10 18 18 19 26 26 20 27 27 20 28 28 19 29 29 109.0693 128.4343 113.4484 118.0729 119.2821 119.1972 121.5206 119.9978 120.0013 120.0009 119.2304 120.8399 119.9296 120.887 119.1186 119.9944 119.2451 125.2396 115.5153 125.1862 118.9889 115.8142 120.0104 121.0743 118.9153 119.9956 120.0676 119.9368 105.1047 105.5636 113.619 105.5671 113.5918 112.621 120.8788 119.1279 119.9933 120.0035 122.6025 117.3512 120.0049 120.7932 119.2019 119.9976 120.0324 119.9676 120.0064 120.0056 119.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 12 12 22 22 7 7 22 22 6 6 11 11 6 6 9 9 13 13 15 15 9 9 15 15 9 9 9 13 13 13 16 16 17 17 12 12 17 17 12 12 16 16 7 7 23 23 8 8 24 24 4 4 10 10 10 10 26 26 16 16 27 27 17 17 28 28 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 18 9 11 9 11 5 10 5 10 8 21 8 21 14 23 14 23 7 21 7 21 14 24 14 24 1 2 3 1 2 3 5 6 5 6 4 18 4 18 19 26 19 26 13 25 13 25 11 25 11 25 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 -179.97 -0.0341 179.9885 -0.0153 -2.5112 177.4849 0.0166 -178.7775 -177.3842 3.8216 179.9926 -0.012 -0.0035 179.9919 -179.9933 0.0071 0.0028 -179.9968 0.0062 -179.9892 -179.9785 0.0261 -0.0083 -179.9934 179.9764 -0.0086 179.9815 -59.9313 60.0175 -0.0032 120.084 -119.9673 31.0747 -150.0519 -148.872 30.0014 -0.0128 -179.9482 179.9335 -0.0019 179.9396 2.3822 -0.0076 -177.565 -0.0048 -179.9994 179.9948 0.0003 0.0076 -179.9978 179.993 -0.0125 -179.9197 0.0143 0.0168 179.9509 0.0023 -179.4392 177.6856 -1.7559 -0.0221 179.8572 -179.9572 -0.078 0.0126 -179.8667 179.4544 -0.4249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8184 LenP2D= 26690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.26D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00444 0.00880 0.01319 0.01403 0.01557 0.01714 0.01907 0.02006 0.02084 0.02121 0.02146 0.02157 0.02157 0.02159 0.02162 0.02163 0.02167 0.02180 0.02199 0.02218 0.02250 0.02366 0.02639 0.04875 0.10587 0.11991 0.13823 0.15535 0.15919 0.15978 0.15999 0.16002 0.16012 0.16049 0.16088 0.16120 0.20678 0.21589 0.21986 0.22080 0.22484 0.23215 0.23470 0.23820 0.24240 0.24457 0.24636 0.24690 0.25543 0.26911 0.28789 0.33389 0.35051 0.35181 0.35228 0.35254 0.35266 0.35290 0.35431 0.35556 0.36228 0.38465 0.41075 0.42099 0.42329 0.42484 0.43188 0.44081 0.44782 0.45000 0.46133 0.46491 0.46635 0.46854 0.47049 0.47757 0.49010 0.51129 0.51971 0.52568 0.52841 0.55376 0.82179 RFO step: Lambda=-5.45049744D-08. 1 2 0.00049966 0.00000018 0.00000012 0.00000004 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 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 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 2.67467 2.69804 2.67903 2.64089 1.87010 2.38635 2.68214 2.65557 1.93380 2.68172 2.68844 2.66244 2.67380 2.83636 2.07138 2.85356 2.68848 2.67980 2.66574 2.06200 2.66520 2.06680 2.06877 2.67626 2.66869 2.07219 2.66655 2.07441 2.67073 2.06777 2.06960 1.94119 2.24285 2.02590 2.01368 2.04751 2.14961 2.08606 2.11107 2.08423 2.08711 2.09462 2.10109 2.08743 2.11624 2.09563 2.06908 2.08415 2.08057 2.11841 2.15864 2.15521 1.96876 2.06981 2.10134 2.11197 2.12065 2.07670 2.08582 1.84050 1.86147 1.97031 1.84073 1.96788 1.97209 2.04749 2.13458 2.10050 2.11858 2.07698 2.08688 2.09659 2.09144 2.09514 2.08284 2.09759 2.10268 2.09874 2.08582 2.09862 -3.09820 0.08112 -3.13659 0.00567 -0.03899 3.10327 0.04056 -3.06557 -3.05730 0.11975 3.14071 0.00973 -0.00153 -3.13251 3.14136 -0.01099 0.00045 3.13129 0.00339 3.13446 3.10241 -0.04971 -0.00408 -3.13303 -3.10302 0.05122 2.57130 -1.62821 0.45704 -0.61228 1.47139 -2.72654 0.91768 -2.25929 -2.15111 0.95510 0.11614 -3.06240 -3.09717 0.00748 3.06206 -0.03787 -0.00869 -3.10862 -0.00122 3.13680 -3.13182 0.00620 0.00300 -3.13500 3.13186 -0.00614 3.10282 -0.03215 0.00006 -3.13490 0.00226 -3.12654 3.10196 -0.02684 -0.00667 3.13637 3.12828 -0.01187 0.00551 -3.13753 3.13427 -0.00877 0.00010 -0.00007 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00005 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00008 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00015 -0.00017 -0.00002 0.00002 0.00006 0.00010 0.00005 0.00000 -0.00004 -0.00009 0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00008 -0.00001 0.00002 0.00004 0.00007 0.00000 0.00002 -0.00005 -0.00003 0.00101 0.00102 0.00106 0.00106 0.00107 0.00111 0.00000 0.00005 -0.00004 0.00001 -0.00009 -0.00007 -0.00005 -0.00004 0.00005 0.00006 0.00001 0.00003 -0.00002 0.00001 -0.00009 -0.00007 0.00002 -0.00001 0.00000 -0.00003 0.00005 0.00005 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 0.00028 -0.00016 0.00007 -0.00002 -0.00002 -0.00002 -0.00009 0.00009 0.00001 -0.00005 0.00000 -0.00003 0.00005 -0.00016 0.00002 -0.00022 -0.00006 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00002 -0.00005 0.00005 -0.00003 -0.00001 0.00003 0.00005 -0.00008 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00014 0.00005 0.00021 -0.00009 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00028 -0.00033 0.00021 0.00015 0.00023 0.00012 -0.00026 -0.00037 -0.00006 0.00008 -0.00001 0.00013 0.00011 0.00003 0.00006 -0.00002 -0.00002 -0.00016 -0.00044 -0.00058 0.00000 0.00013 0.00043 0.00056 -0.00006 -0.00007 0.00008 -0.00048 -0.00049 -0.00034 -0.00030 -0.00019 -0.00036 -0.00024 -0.00014 -0.00011 -0.00009 -0.00005 0.00005 0.00000 -0.00001 -0.00006 -0.00008 -0.00011 0.00000 -0.00004 0.00005 0.00009 -0.00009 -0.00005 0.00011 0.00015 0.00007 0.00011 0.00004 0.00003 0.00009 0.00008 -0.00003 0.00002 -0.00007 -0.00001 -0.00002 -0.00008 -0.00001 -0.00006 0.00030 -0.00022 0.00012 -0.00001 -0.00002 0.00000 -0.00008 0.00008 0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00015 0.00003 -0.00022 -0.00005 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00005 0.00003 0.00002 -0.00005 0.00005 -0.00001 -0.00003 0.00003 0.00008 -0.00011 -0.00006 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00019 0.00005 0.00028 -0.00011 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00015 -0.00020 -0.00030 -0.00032 0.00027 0.00026 0.00028 0.00011 -0.00029 -0.00046 -0.00002 0.00009 -0.00001 0.00010 0.00008 0.00008 0.00007 0.00006 -0.00003 -0.00013 -0.00040 -0.00051 0.00000 0.00015 0.00038 0.00053 0.00095 0.00095 0.00114 0.00058 0.00058 0.00077 -0.00030 -0.00013 -0.00039 -0.00023 -0.00023 -0.00018 -0.00014 -0.00009 0.00010 0.00006 0.00001 -0.00003 -0.00010 -0.00011 -0.00009 -0.00010 0.00007 0.00008 -0.00009 -0.00008 0.00016 0.00019 0.00010 0.00013 0.00006 0.00006 0.00010 0.00010 -0.00003 0.00000 -0.00007 -0.00003 -0.00005 -0.00008 -0.00005 -0.00008 2.67498 2.69782 2.67915 2.64088 1.87008 2.38635 2.68206 2.65565 1.93381 2.68167 2.68844 2.66245 2.67383 2.83621 2.07140 2.85334 2.68843 2.67986 2.66573 2.06199 2.66521 2.06679 2.06876 2.67628 2.66864 2.07218 2.66653 2.07440 2.67075 2.06777 2.06960 1.94116 2.24286 2.02592 2.01367 2.04754 2.14961 2.08604 2.11106 2.08418 2.08716 2.09464 2.10111 2.08738 2.11629 2.09563 2.06904 2.08418 2.08065 2.11830 2.15858 2.15524 1.96880 2.06981 2.10131 2.11199 2.12063 2.07671 2.08583 1.84045 1.86150 1.97012 1.84077 1.96816 1.97199 2.04753 2.13453 2.10052 2.11859 2.07699 2.08685 2.09660 2.09144 2.09513 2.08286 2.09761 2.10265 2.09872 2.08587 2.09860 -3.09834 0.08092 -3.13690 0.00535 -0.03872 3.10353 0.04084 -3.06546 -3.05759 0.11930 3.14069 0.00981 -0.00154 -3.13241 3.14144 -0.01091 0.00052 3.13135 0.00337 3.13433 3.10200 -0.05022 -0.00408 -3.13287 -3.10265 0.05175 2.57225 -1.62726 0.45818 -0.61170 1.47197 -2.72577 0.91739 -2.25942 -2.15151 0.95487 0.11591 -3.06258 -3.09731 0.00739 3.06216 -0.03781 -0.00868 -3.10865 -0.00132 3.13669 -3.13191 0.00610 0.00307 -3.13493 3.13178 -0.00622 3.10298 -0.03195 0.00016 -3.13477 0.00232 -3.12648 3.10206 -0.02674 -0.00670 3.13637 3.12822 -0.01190 0.00546 -3.13762 3.13422 -0.00886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.002920 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.876833e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 13 14 16 17 17 18 18 19 19 20 15 15 15 16 30 12 7 12 22 9 11 9 13 15 21 12 16 17 14 23 14 24 25 18 19 26 20 27 20 28 29 1.4154 1.4277 1.4177 1.3975 0.9896 1.2628 1.4193 1.4053 1.0233 1.4191 1.4227 1.4089 1.4149 1.5009 1.0961 1.51 1.4227 1.4181 1.4106 1.0912 1.4104 1.0937 1.0947 1.4162 1.4122 1.0966 1.4111 1.0977 1.4133 1.0942 1.0952 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 7 7 12 6 6 9 9 9 13 7 7 8 12 12 16 7 7 14 5 5 6 8 8 14 11 11 13 1 1 1 2 2 3 4 4 10 10 10 19 16 16 20 17 17 20 18 18 19 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 12 22 22 9 11 11 13 15 15 8 21 21 16 17 17 14 23 23 6 10 10 14 24 24 13 25 25 2 3 8 3 8 8 10 18 18 19 26 26 20 27 27 20 28 28 19 29 29 111.2219 128.5057 116.0758 115.3754 117.3138 123.1637 119.5225 120.9554 119.4176 119.5824 120.0127 120.3838 119.6007 121.2518 120.071 118.5493 119.4131 119.208 121.3759 123.6808 123.4844 112.8017 118.5915 120.3977 121.0068 121.5044 118.9864 119.5088 105.4529 106.6542 112.8904 105.466 112.7513 112.9926 117.3123 122.3027 120.3496 121.3857 119.0024 119.5692 120.1256 119.8308 120.0426 119.3381 120.1831 120.4747 120.2491 119.5089 120.242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 12 12 22 22 7 7 22 22 6 6 11 11 6 6 9 9 13 13 15 15 9 9 15 15 9 9 9 13 13 13 16 16 17 17 12 12 17 17 12 12 16 16 7 7 23 23 8 8 24 24 4 4 10 10 10 10 26 26 16 16 27 27 17 17 28 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 18 9 11 9 11 5 10 5 10 8 21 8 21 14 23 14 23 7 21 7 21 14 24 14 24 1 2 3 1 2 3 5 6 5 6 4 18 4 18 19 26 19 26 13 25 13 25 11 25 11 25 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 -177.5135 4.6478 -179.7135 0.325 -2.234 177.8045 2.3241 -175.6443 -175.1702 6.8614 179.9493 0.5573 -0.0878 -179.4798 179.9866 -0.6297 0.026 179.4097 0.1945 179.5913 177.7548 -2.8484 -0.2338 -179.5091 -177.7901 2.9345 147.3245 -93.2898 26.1866 -35.0813 84.3044 -156.2192 52.5794 -129.4475 -123.2497 54.7233 6.6543 -175.4625 -177.4547 0.4284 175.4432 -2.1699 -0.4977 -178.1109 -0.07 179.7253 -179.4399 0.3554 0.1719 -179.6224 179.4426 -0.3516 177.7784 -1.8419 0.0037 -179.6166 0.1294 -179.1374 177.7293 -1.5375 -0.382 179.7006 179.2375 -0.6799 0.3159 -179.7674 179.5805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.15050959999985 AuxInfo=1/0/N:19,20,14,13,11,17,18,9,8,7,10,16,12,15,1,2,3,6,4,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:30FFFOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;;s7;s5s6s10;s8;s11s13;s1s2s3s8;s4s10;s10;s16;s17;s18s19;s9;s6;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168741 0.000000 2.174542 2.174518 0.000000 9.932544 9.388555 9.088905 0.000000 7.670381 7.236279 7.215556 2.646131 0.000000 6.064320 5.262704 5.243382 4.141398 2.346311 0.000000 4.789298 4.297069 4.277758 5.214494 2.997956 1.416551 0.000000 2.392270 2.391821 2.377657 7.566820 5.318369 3.691281 2.397621 0.000000 3.679179 2.999095 2.981762 6.447481 4.365051 2.416985 1.384465 1.394902 0.000000 8.480811 7.536303 7.525039 2.398999 2.326202 2.420731 3.789333 6.111895 4.814583 0.000000 4.987905 4.987660 4.968357 5.304843 2.826967 2.415870 1.384390 2.789643 2.416059 4.404577 0.000000 7.322896 6.616372 6.596310 2.843188 1.240714 1.400936 2.537013 4.930701 3.755176 1.456225 2.964809 0.000000 2.736658 3.467850 3.454365 7.640924 5.231479 4.184962 2.768411 1.394977 2.416079 6.523114 2.415691 5.173015 0.000000 4.131134 4.647917 4.631105 6.620348 4.150185 3.690623 2.397707 2.415966 2.789898 5.794469 1.394868 4.359040 1.394594 0.000000 1.365909 1.365815 1.364768 8.900000 6.746976 4.916991 3.766111 1.491551 2.500225 7.303601 4.281194 6.244802 2.500284 3.781873 0.000000 9.689410 8.865369 8.705721 1.362884 2.842300 3.658153 4.952918 7.310951 6.055375 1.395051 5.365286 2.480421 7.609099 6.750507 8.545405 0.000000 8.558217 7.292037 7.468821 3.667212 3.523425 2.819403 4.200255 6.289850 4.920189 1.394923 5.106930 2.458325 6.940715 6.436997 7.290997 2.416120 0.000000 10.823980 9.836968 9.700772 2.377854 4.212965 4.794944 6.163147 8.470400 7.153990 2.416138 6.697061 3.755835 8.880574 8.088213 9.618539 1.394960 2.789732 0.000000 9.824518 8.446842 8.608316 4.152684 4.699488 4.190471 5.576475 7.606771 6.222782 2.416198 6.492035 3.741389 8.315187 7.828573 8.523786 2.789910 1.395014 2.415904 0.000000 10.884659 9.651038 9.657219 3.653393 4.975036 5.007984 6.423886 8.599606 7.225421 2.789860 7.178384 4.245970 9.191572 8.560135 9.608912 2.416086 2.415956 1.394828 1.394727 0.000000 4.045385 2.878936 2.864531 6.702463 4.898269 2.651883 2.154455 2.154240 1.087112 4.833026 3.401769 4.051868 3.400798 3.877009 2.705782 6.118115 4.660864 7.061611 5.844809 6.944890 0.000000 6.161655 5.089769 5.054534 4.578954 3.221962 1.016712 2.046098 3.903055 2.513779 2.548379 3.288624 2.082524 4.683842 4.441860 4.897279 3.845972 2.472514 4.765049 3.745603 4.724895 2.305386 0.000000 6.018755 6.044813 6.024945 4.654464 2.149634 2.721503 2.192337 3.866736 3.421965 4.161438 1.079475 2.722441 3.361499 2.099550 5.358028 4.917367 5.087644 6.293538 6.427524 6.940683 4.333115 3.717955 0.000000 2.389833 3.717827 3.708882 8.642862 6.219023 5.271406 3.854875 2.165966 3.407896 7.600709 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13097 0.86127 1.02867 0.89917 1.15926 1.36763 1.41034 0.33156 0.46235 0.49864 1.13098 0.86128 1.02804 0.90485 1.41486 1.24979 1.27060 0.49981 0.38550 0.40416 1.13098 0.86128 1.02809 0.90459 1.41593 1.34107 1.17863 0.50013 0.44434 0.34394 1.13227 0.85941 0.95285 0.88393 1.13409 1.08514 1.25542 0.30880 0.30168 0.45701 1.13247 0.85919 0.97268 0.85869 1.33567 1.05170 1.00850 0.42859 0.20362 0.36330 1.15911 0.83111 0.82034 0.75852 0.96855 0.99703 1.16491 0.13098 0.19378 0.47069 1.17433 0.81401 0.76988 0.23915 0.83935 0.95284 0.81649 -0.13093 -0.20780 0.18244 1.17423 0.81403 0.75659 0.36671 0.89926 0.91996 0.83646 -0.14239 -0.16113 0.21692 1.17423 0.81398 0.74291 0.57220 0.92125 0.94176 0.80731 0.11819 0.23575 0.24115 1.17419 0.81380 0.75111 0.42825 0.90947 0.91875 0.84629 -0.05289 -0.09762 0.15959 1.17430 0.81402 0.75503 0.54341 0.96701 0.93066 0.75714 0.07812 0.11002 0.21600 1.17443 0.81394 0.78995 0.21732 0.89085 0.87835 0.76398 0.09894 0.04601 0.16581 1.17433 0.81404 0.75085 0.55915 0.96329 0.91015 0.76701 0.18442 0.06388 0.22790 1.17438 0.81404 0.75560 0.53133 0.92699 0.94737 0.74929 -0.05464 0.14030 0.23744 1.17470 0.81374 0.82053 0.27941 0.84151 0.80057 0.71497 0.10928 0.11465 0.08484 1.17436 0.81381 0.77658 0.29423 0.96630 0.79000 0.81303 -0.01221 0.03189 0.14529 1.17434 0.81398 0.75242 0.54054 0.93611 0.90592 0.79327 0.16796 0.05550 0.21730 1.17428 0.81409 0.74681 0.52423 0.91118 0.91946 0.82986 0.11611 0.12806 0.26157 1.17434 0.81414 0.75134 0.51564 0.90649 0.92986 0.80135 -0.01612 0.17358 0.22231 1.17440 0.81411 0.75978 0.50091 0.93589 0.90988 0.77119 0.11297 0.03713 0.18677 0.51661 0.22800 0.49988 0.18716 0.50822 0.16340 0.51567 0.21663 0.51896 0.23851 0.52099 0.24093 0.51757 0.25536 0.51951 0.24152 0.51917 0.24172 0.49398 0.14864 -5.4130 -1.3781 -0.5980 5.6176 -101.3172 -109.3409 -117.5399 13.9559 8.1025 -3.0427 8.0821 0.0584 -8.1406 13.9559 8.1025 -3.0427 -262.5610 -4.4179 -2.9035 -0.3059 54.7157 -34.7792 0.9510 3.5743 3.9966 19.7056 -7756.9539 -1291.4150 -274.6069 47.2906 278.0791 66.7485 -8.6958 -1.4277 -1.5081 -1522.9141 -1515.9761 -282.7306 -79.2794 8.1215 -38.9672 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 0 271.15050959999985 AuxInfo=1/0/N:19,20,14,13,11,17,18,9,8,7,10,16,12,15,1,2,3,6,4,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:30FFFOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;;s7;s5s6s10;s8;s11s13;s1s2s3s8;s4s10;s10;s16;s17;s18s19;s9;s6;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262431 0.000000 2.272279 2.264459 0.000000 9.520952 9.455592 8.508685 0.000000 7.729126 7.454103 7.147762 3.002674 0.000000 6.051044 5.599456 5.024756 3.929201 2.353229 0.000000 4.833324 4.546857 4.212020 5.051675 2.990158 1.419329 0.000000 2.430794 2.439005 2.434125 7.364332 5.376435 3.722492 2.449291 0.000000 3.664289 3.310701 2.807004 6.164448 4.386752 2.424216 1.419106 1.408904 0.000000 8.450042 7.876314 7.210843 2.408643 2.445195 2.428938 3.809902 6.146064 4.812101 0.000000 5.063356 5.026480 5.058738 5.434464 2.907707 2.499523 1.422659 2.824923 2.455099 4.551355 0.000000 7.342858 6.923104 6.422346 2.851535 1.262803 1.405268 2.544177 4.983607 3.774617 1.510039 3.073841 0.000000 2.854950 3.239963 3.706263 7.644419 5.346304 4.264588 2.846566 1.414915 2.457188 6.641940 2.461375 5.286576 0.000000 4.237336 4.479359 4.839440 6.771322 4.267755 3.768883 2.446436 2.429217 2.814726 5.945285 1.410648 4.480111 1.410365 0.000000 1.415377 1.427740 1.417682 8.601797 6.800065 4.935612 3.819223 1.500938 2.512999 7.298312 4.325261 6.282323 2.520244 3.805449 0.000000 9.509115 9.130974 8.270099 1.397501 3.115083 3.599852 4.933687 7.275097 5.958361 1.422682 5.556810 2.556037 7.722322 6.953096 8.435388 0.000000 8.724778 7.808591 7.275307 3.701419 3.541666 2.999055 4.339604 6.456673 5.095631 1.418089 5.258680 2.537156 7.115524 6.583736 7.446707 2.442003 0.000000 10.662480 10.158760 9.241830 2.464544 4.454768 4.792299 6.183475 8.462844 7.098046 2.462878 6.903344 3.852497 9.012096 8.301807 9.530573 1.416216 2.816099 0.000000 9.966949 8.985365 8.361580 4.230117 4.765618 4.360495 5.720443 7.768641 6.389944 2.468044 6.665199 3.843347 8.495914 7.993609 8.665293 2.833847 1.412207 2.449039 0.000000 10.868529 10.093388 9.283145 3.742999 5.128402 5.096328 6.511255 8.677924 7.282116 2.843285 7.374216 4.350959 9.351203 8.754312 9.632508 2.450058 2.438752 1.411078 1.413290 0.000000 3.979723 3.411985 2.457162 6.273988 4.903646 2.643709 2.188352 2.170750 1.096125 4.778326 3.452667 4.046324 3.444683 3.910760 2.711382 5.910880 4.861801 6.901605 6.026571 6.951311 0.000000 6.124317 5.556694 4.739549 4.168522 3.219924 1.023321 2.082916 3.949023 2.543724 2.477308 3.385185 2.062644 4.774268 4.529148 4.924237 3.628375 2.722969 4.623025 3.954260 4.754107 2.313757 0.000000 6.127306 6.085256 6.117031 4.911186 2.186060 2.741723 2.174774 3.915996 3.439474 4.276834 1.091164 2.776027 3.453924 2.187096 5.416348 5.147011 5.138232 6.519110 6.512344 7.099179 4.349915 3.748176 0.000000 2.565214 3.300975 4.057593 8.681766 6.360680 5.358055 3.940233 2.182715 3.446977 7.733287 3.453872 6.365298 1.093705 2.185074 2.733962 8.803202 8.196138 10.101193 9.574387 10.443573 4.344376 5.846648 4.361794 0.000000 4.902179 5.285083 5.811024 7.286922 4.695220 4.657789 3.434390 3.423165 3.909452 6.656803 2.164516 5.154855 2.169931 1.094743 4.686886 7.585889 7.371644 8.962423 8.780388 9.488197 5.005485 5.497958 2.509420 2.513053 0.000000 8.128678 7.003367 6.700598 4.578297 3.730822 2.812019 3.955094 5.873189 4.571893 2.172855 4.916209 2.728969 6.566565 6.140760 6.798468 3.434007 1.096557 3.912250 2.173735 3.431609 4.334366 2.526570 4.937373 7.616855 6.963999 0.000000 11.512511 11.130501 10.112950 2.718954 5.196377 5.717226 7.075888 9.355670 8.009213 3.455531 7.729067 4.734158 9.869051 9.119650 10.432709 2.181132 3.913794 1.097729 3.443308 2.178790 7.824349 5.574426 7.285301 10.948704 9.733702 5.009978 0.000000 10.347005 9.164024 8.649411 5.324196 5.654877 5.062245 6.342057 8.214762 6.867638 3.456126 7.341104 4.713554 9.014617 8.609752 8.993492 3.928019 2.178404 3.442623 1.094217 2.182494 6.414659 4.569850 7.265208 10.068308 9.425984 2.503607 4.349859 0.000000 11.854404 11.029430 10.186135 4.630555 6.198435 6.167707 7.581513 9.702616 8.300903 3.938437 8.465956 5.445798 10.416122 9.842666 10.602491 3.438959 3.434956 2.170938 2.180813 1.095187 7.907021 5.770040 8.189755 11.507016 10.580910 4.341095 2.500120 2.519839 0.000000 10.413031 10.407759 9.380637 0.989613 3.914509 4.905562 6.023475 8.304959 7.111808 3.252667 6.378163 3.834889 8.577926 7.692786 9.523062 1.983323 4.422176 2.528927 4.701682 3.930135 7.187576 5.088559 5.818521 9.601662 8.167322 5.382073 2.357593 5.781906 4.644982 0.000000 0.7500855 0.1318820 0.1201901 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8138 LenP2D= 26456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1042.63361477301 -1042.54283998443 0.090774788586 -1042.86091316514 -0.318073180717 -1042.90886480827 -0.047951643130 -1042.99875484323 -0.089890034955 -1043.00492921076 -0.006174367532 -1043.00578927574 -0.000860064985 -1043.00592175254 -0.000132476793 -1043.00592962110 -0.000007868566 -1043.00588653546 0.000043085646 -1043.00588669541 -0.000000159952 -1043.00588678609 -0.000000090683 -1043.00588686198 -0.000000075887 -1043.00588686891 -0.000000006934 -1043.00588686938 -0.000000000462 -1043.00588686940 -0.000000000021 -1043.00588686940 -0.000000000002 -1043.00588687 17 1.039676634962e+03 -5.368689921665e+03 1.825629679668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 4160749568 MDV= 3865082474 LenX= 3865082474 LenY= 3865033633 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12964111e+00 -5.42179477e-01 -2.35277983e-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 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034539919 0.024038385 0.002481071 -0.005443664 -0.032874068 0.033984370 -0.005640588 -0.021919289 -0.042885205 0.014871858 0.018830619 -0.004535611 0.011902685 0.038743278 0.006649644 0.008373714 -0.007467130 -0.002801955 -0.039570107 -0.001364470 0.001349720 0.004756702 0.001181674 0.001131212 0.009901385 -0.017164399 -0.002823235 0.016068648 -0.012820974 -0.001177801 0.014279763 0.035785829 0.005389829 0.006720246 -0.008407699 -0.000336929 0.016016082 0.010111509 0.001357139 0.002160446 0.000424312 0.000022190 -0.016475161 0.021388282 0.003624115 -0.012090537 -0.000973395 0.000608943 -0.009526247 -0.014821972 0.002198937 -0.010699580 -0.009760025 0.000696612 0.002301480 -0.014496646 0.006003377 -0.009601769 -0.002954935 -0.002099422 -0.001629578 -0.006267634 -0.000918515 -0.005680593 -0.003524574 -0.002315267 -0.013066519 -0.003949411 -0.000511670 0.005844377 -0.001288643 -0.000279948 0.000640951 0.005149102 0.000748688 0.006451074 0.001059852 0.002509661 -0.005736880 0.004460947 -0.003045557 -0.000184631 -0.005582037 0.002145122 -0.005364970 -0.002959515 -0.000411410 -0.014118506 0.007423028 -0.006758107 0.042885205 0.013259986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.03117663383 -1043.03123775763 -0.000061123793 -1043.03123606505 0.000001692578 -1043.03123814461 -0.000002079566 -1043.03123815414 -0.000000009525 -1043.03123818461 -0.000000030467 -1043.03123818565 -0.000000001044 -1043.03123818577 -0.000000000121 -1043.03123818574 0.000000000033 -1043.03123819 9 1.038221791449e+03 -5.318456154490e+03 1.801434574230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 4160749568 MDV= 3865082474 LenX= 3865082474 LenY= 3865033633 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= 24310 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 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 -24.305239 -24.303778 -24.296869 -18.809248 -18.751544 -14.058374 -10.152175 -10.022897 -9.993514 -9.977627 -9.951181 -9.937916 -9.937388 -9.933050 -9.931876 -9.930291 -9.929590 -9.927109 -9.922984 -9.921279 -1.186282 -1.113186 -1.104629 -0.991232 -0.965326 -0.880579 -0.806457 -0.797007 -0.732350 -0.717802 -0.696157 -0.693638 -0.642485 -0.614654 -0.589620 -0.581819 -0.569327 -0.545036 -0.522303 -0.513462 -0.512740 -0.507803 -0.488883 -0.460554 -0.453469 -0.443926 -0.427602 -0.419355 -0.409459 -0.406696 -0.392163 -0.388220 -0.387091 -0.379583 -0.371806 -0.362341 -0.359680 -0.356914 -0.354229 -0.344944 -0.343502 -0.340657 -0.333675 -0.327424 -0.318597 -0.310254 -0.288655 -0.253563 -0.251626 -0.220783 -0.216038 -0.213748 -0.083926 -0.074947 -0.056300 -0.049363 -0.015890 0.018863 0.031806 0.039909 0.047140 0.051745 0.072770 0.077952 0.091891 0.108470 0.115976 0.124064 0.128117 0.134901 0.142001 0.150604 0.156135 0.159218 0.175777 0.178076 0.202604 0.205792 0.213159 0.224922 0.240665 0.242678 0.243734 0.252205 0.253723 0.264134 0.268993 0.278779 0.291340 0.294053 0.301072 0.311707 0.317217 0.320653 0.326932 0.331765 0.339383 0.346446 0.353604 0.359029 0.362534 0.368363 0.377684 0.379889 0.383100 0.386301 0.391657 0.398302 0.407569 0.414465 0.418197 0.427183 0.429425 0.438073 0.455622 0.459594 0.469394 0.476668 0.487588 0.493196 0.515498 0.537069 0.571097 0.584564 0.597627 0.603311 0.604561 0.608629 0.620247 0.645233 0.658127 0.669679 0.689837 0.693889 0.708521 0.720797 0.750994 0.759108 0.766989 0.774164 0.780285 0.811384 0.840974 0.859145 0.873821 0.885266 0.896606 0.913182 0.922741 0.925462 0.944433 0.950960 0.960986 0.978142 1.006999 1.018868 1.031873 1.041133 1.051872 1.070911 1.088869 1.100392 1.116117 1.130793 1.143865 1.169049 1.178235 1.182921 1.205387 1.255050 1.304847 1.343448 1.405140 1.434876 1.477760 1.698536 1.719420 1.801641 1.845027 2.171899 22.213967 22.286259 22.404051 22.495331 22.541232 22.545633 22.550397 22.565392 22.630227 22.637346 22.658324 22.681567 22.753738 22.758765 31.486805 41.502688 41.550736 52.910826 52.930469 53.058350 37.166762 37.166754 37.167199 29.116507 29.116885 22.044405 15.965001 15.956824 15.956112 15.956676 15.953485 15.952782 15.953400 15.954994 15.956126 15.954691 15.954675 15.955385 15.955873 15.954298 3.298767 3.871748 3.882837 2.565083 2.469460 2.099708 1.597919 1.577714 1.764723 1.665351 1.699215 1.749739 2.274787 1.715486 1.540108 1.790491 1.764834 1.836460 1.876627 1.852229 2.518703 2.011671 1.687015 1.341997 1.637107 1.435200 1.537021 1.540970 1.325557 1.320844 1.466302 2.939132 3.049269 1.552445 1.767817 2.551080 2.284851 3.187477 2.168048 1.847409 2.120676 2.948598 1.553592 1.882537 1.990282 1.518888 1.610533 1.261307 1.284850 1.952274 1.773528 1.991793 1.735370 1.665164 1.505678 1.609856 2.032497 1.504030 3.182019 2.759829 2.565852 2.489950 1.610492 1.859065 1.581684 2.291583 1.173151 1.323618 1.308322 1.318326 1.433075 2.148519 1.542605 2.154809 1.612869 2.054096 1.251537 1.202993 1.343887 1.538019 1.216311 1.327212 1.737710 1.370239 1.440362 1.554357 1.482872 1.695561 1.527661 1.569809 1.618544 1.749084 1.406388 1.697982 2.275312 1.595173 1.721601 1.758899 1.595717 1.828291 1.847100 1.634383 2.010189 1.660392 1.806558 2.002795 1.870008 2.018688 2.062082 2.135432 1.878574 2.161247 1.921032 2.085131 1.854816 1.920979 1.909818 1.880557 1.782605 2.557191 2.387078 2.410834 2.235764 2.528324 2.607204 2.283533 2.562214 2.852142 2.350419 2.057562 2.251602 2.535049 2.720544 2.737397 2.507894 2.682041 2.542616 2.773382 2.739501 3.257313 3.007755 2.718518 3.014555 3.028491 3.114666 2.902131 2.985534 2.998028 2.805950 2.874666 2.884028 3.167248 2.989677 2.985708 3.072479 2.997974 2.992469 3.007358 2.837106 3.073952 3.376035 3.004758 2.866166 2.934378 3.008258 3.112388 2.704215 2.967733 2.948498 2.670650 2.805965 2.888764 3.514095 2.924973 3.272145 5.025606 5.165436 6.324676 6.356048 6.451830 57.407010 57.408163 57.396054 57.407083 57.408182 57.405466 57.405884 57.400456 57.393607 57.394809 57.395146 57.397801 57.382267 57.383372 80.072413 105.846346 105.843950 135.441099 135.438414 135.432576 1.038221791449D+03 PT7157.100S Sun Jun 4 03:43:50 2017 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 F F F O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.149864 -0.149865 -0.148972 -0.370602 -0.214414 -0.495009 0.550252 0.319352 -0.568724 0.149062 -0.345690 0.160427 -0.415005 -0.222089 0.245808 0.206699 -0.357329 -0.425653 -0.272921 -0.203038 0.255391 0.312959 0.328376 0.267697 0.242537 0.238087 0.227077 0.238967 0.239105 0.357380 0.00000 -14.05837 -10.15218 -10.02290 -9.99351 -9.97763 -9.95118 -9.93792 -9.93739 -9.93305 -9.93188 -9.93029 -9.92959 -9.92711 -9.92298 -9.92128 -1.18628 -1.11319 -1.10463 -0.99123 -0.96533 -0.88058 -0.80646 -0.79701 -0.73235 -0.71780 -0.69616 -0.69364 -0.64249 -0.61465 -0.58962 -0.58182 -0.56933 -0.54504 -0.52230 -0.51346 -0.51274 -0.50780 -0.48888 -0.46055 -0.45347 -0.44393 -0.42760 -0.41936 -0.40946 -0.40670 -0.39216 -0.38822 -0.38709 -0.37958 -0.37181 -0.36234 -0.35968 -0.35691 -0.35423 -0.34494 -0.34350 -0.34066 -0.33367 -0.32742 -0.31860 -0.31025 -0.28866 -0.25356 -0.25163 -0.22078 -0.21604 -0.21375 -0.08393 -0.07495 -0.05630 -0.04936 -0.01589 0.01886 0.03181 0.03991 0.04714 0.05174 0.07277 0.07795 0.09189 0.10847 0.11598 0.12406 0.12812 0.13490 0.14200 0.15060 0.15613 0.15922 0.17578 0.17808 0.20260 0.20579 0.21316 0.22492 0.24067 0.24268 0.24373 0.25221 0.25372 0.26413 0.26899 0.27878 0.29134 0.29405 0.30107 0.31171 0.31722 0.32065 0.32693 0.33176 0.33938 0.34645 0.35360 0.35903 0.36253 0.36836 0.37768 0.37989 0.38310 0.38630 0.39166 0.39830 0.40757 0.41446 0.41820 0.42718 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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 1.13103 0.86124 1.03055 0.91258 1.20128 1.35537 1.35308 0.37603 0.46946 0.47383 1.13104 0.86124 1.03125 0.91321 1.37162 1.32457 1.20811 0.47842 0.45397 0.39347 1.13102 0.86124 1.02988 0.91321 1.38779 1.25171 1.27112 0.48913 0.40776 0.42827 1.13231 0.85942 0.95061 0.89737 1.15055 1.11553 1.18857 0.35628 0.34920 0.40519 1.13253 0.85915 0.97557 0.86692 1.32392 1.03325 1.01682 0.43575 0.21899 0.35897 1.15916 0.83108 0.82438 0.75739 0.96734 1.01367 1.13568 0.11063 0.23900 0.43566 1.17439 0.81409 0.76673 0.29274 0.82642 0.92724 0.81950 -0.11462 -0.18568 0.14697 1.17428 0.81407 0.75656 0.38603 0.89589 0.89610 0.84105 -0.19232 -0.11120 0.19376 1.17430 0.81401 0.74303 0.60538 0.90969 0.91979 0.80678 0.15104 0.21738 0.23929 1.17428 0.81389 0.74647 0.47157 0.88542 0.88744 0.85367 -0.03292 -0.02299 0.08858 1.17437 0.81406 0.75490 0.56501 0.95308 0.89624 0.76933 0.07784 0.12676 0.21473 1.17451 0.81398 0.78732 0.27727 0.87366 0.85914 0.75618 0.09661 0.05237 0.16185 1.17437 0.81407 0.75201 0.56055 0.95507 0.88446 0.77762 0.18635 0.05801 0.20667 1.17441 0.81409 0.75607 0.53573 0.91480 0.92259 0.76851 -0.05447 0.14032 0.22562 1.17490 0.81369 0.81494 0.36872 0.80302 0.77738 0.69875 0.10494 0.10446 0.08675 1.17446 0.81385 0.77348 0.35932 0.93691 0.77613 0.81149 0.02771 0.06136 0.11012 1.17441 0.81402 0.75359 0.54752 0.91656 0.86910 0.82026 0.19082 0.06950 0.19832 1.17433 0.81414 0.74577 0.53419 0.89384 0.88809 0.85227 0.12796 0.12120 0.23495 1.17438 0.81419 0.75194 0.52159 0.88546 0.89992 0.82979 0.00637 0.17511 0.19190 1.17444 0.81415 0.75913 0.51970 0.91619 0.87784 0.80231 0.11737 0.08004 0.13227 0.51148 0.23280 0.49369 0.17882 0.50371 0.17896 0.51177 0.22500 0.51435 0.24766 0.51481 0.22944 0.51237 0.26320 0.51472 0.24846 0.51490 0.25076 0.48307 0.15521 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 F F F O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.164451 -0.166900 -0.171147 -0.405020 -0.221862 -0.473988 0.532230 0.345778 -0.580691 0.134586 -0.346316 0.147112 -0.369179 -0.197676 0.252447 0.155177 -0.354089 -0.386752 -0.250647 -0.193439 0.255721 0.327485 0.317331 0.263232 0.237990 0.255751 0.224431 0.236819 0.234346 0.361719 0.00000 -2.07869870e+00 -4.81728788e-01 -3.36382553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2835 -1.2244 -0.8550 5.4905 -103.7625 -112.0298 -115.1365 16.6994 13.4205 -3.9859 6.5471 -1.7202 -4.8269 16.6994 13.4205 -3.9859 -237.0544 -3.3102 0.0286 1.5914 43.3878 -38.9541 -12.6030 3.4231 11.0513 31.6148 -7926.7120 -1294.8726 -447.2808 108.9898 494.7597 -6.9079 -53.0999 86.0061 -59.0641 -1543.0972 -1489.0285 -288.4069 -113.6477 42.8056 -63.0639 0 -1043.0312382 6.916E-9 3.009E-5 4.8676451,-1.278943,-3.5887021,12.4155613,9.9778358,-2.9633962 C01 [X(C14H10F3N1O2)] -2.0786987 -0.4817288 -0.3363826 @ 0.000078443 0.000056384 -0.000036668 -0.000007286 0.000033063 -0.000064332 -0.000022818 -0.000016904 -0.000024697 -0.000010661 0.000003565 0.000002326 0.000000969 -0.000002936 -0.000005311 0.000048887 0.000013358 -0.000023006 -0.000006721 -0.000029649 -0.000002914 0.000032856 -0.000018461 -0.000056340 -0.000010468 0.000022901 0.000016424 0.000026864 0.000065534 -0.000021355 -0.000003821 -0.000009752 -0.000006653 -0.000068586 -0.000030682 0.000013672 -0.000000857 0.000011094 0.000010460 -0.000004048 0.000009366 0.000002343 -0.000083854 -0.000065399 0.000167398 0.000022220 -0.000014939 0.000012296 -0.000010059 -0.000022155 0.000015103 -0.000004680 -0.000002345 0.000004926 0.000021036 0.000009950 0.000004723 -0.000009867 0.000008533 -0.000002615 -0.000000213 -0.000005988 -0.000008979 -0.000002873 -0.000007528 0.000009012 0.000010491 0.000005073 -0.000000172 -0.000004244 0.000000386 -0.000010146 -0.000000371 -0.000000429 -0.000006982 -0.000000451 0.000000821 -0.000002550 0.000002985 -0.000004679 0.000000498 -0.000002995 0.000001463 0.000005150 0.000003702 -0.000002954 0.000005567 0.000006420 -0.000006691 0.000002824 271.15050959999985 AuxInfo=1/0/N:19,20,14,13,11,17,18,9,8,7,10,16,12,15,1,2,3,6,4,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:30FFFOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;;s7;s5s6s10;s8;s11s13;s1s2s3s8;s4s10;s10;s16;s17;s18s19;s9;s6;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000068519 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.15050959999985 0 1 AuxInfo=1/0/N:19,20,14,13,11,17,18,9,8,7,10,16,12,15,1,2,3,6,4,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:30FFFOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;;s7;s5s6s10;s8;s11s13;s1s2s3s8;s4s10;s10;s16;s17;s18s19;s9;s6;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3568.inp" -scrdir="/scratch/" chk=000068519-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068519 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000040 0.045462 0.010899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.7685783476 220 520 220 72 72 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 30 30 30 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 0 271.15050959999985 AuxInfo=1/0/N:19,20,14,13,11,17,18,9,8,7,10,16,12,15,1,2,3,6,4,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:30FFFOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;;s7;s5s6s10;s8;s11s13;s1s2s3s8;s4s10;s10;s16;s17;s18s19;s9;s6;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262431 0.000000 2.272279 2.264459 0.000000 9.520951 9.455592 8.508685 0.000000 7.729125 7.454103 7.147762 3.002673 0.000000 6.051043 5.599455 5.024756 3.929202 2.353229 0.000000 4.833324 4.546857 4.212021 5.051674 2.990157 1.419329 0.000000 2.430793 2.439004 2.434125 7.364332 5.376435 3.722492 2.449291 0.000000 3.664289 3.310701 2.807004 6.164448 4.386752 2.424216 1.419107 1.408904 0.000000 8.450042 7.876313 7.210843 2.408643 2.445195 2.428938 3.809902 6.146064 4.812101 0.000000 5.063355 5.026479 5.058738 5.434464 2.907708 2.499524 1.422659 2.824923 2.455099 4.551355 0.000000 7.342858 6.923104 6.422347 2.851534 1.262802 1.405269 2.544177 4.983608 3.774617 1.510039 3.073841 0.000000 2.854950 3.239962 3.706263 7.644419 5.346304 4.264588 2.846566 1.414916 2.457188 6.641941 2.461375 5.286577 0.000000 4.237335 4.479359 4.839441 6.771322 4.267756 3.768883 2.446436 2.429218 2.814726 5.945285 1.410647 4.480111 1.410365 0.000000 1.415377 1.427740 1.417682 8.601797 6.800064 4.935611 3.819223 1.500937 2.512998 7.298311 4.325260 6.282322 2.520244 3.805449 0.000000 9.509114 9.130974 8.270099 1.397501 3.115082 3.599852 4.933687 7.275097 5.958361 1.422682 5.556810 2.556037 7.722322 6.953096 8.435388 0.000000 8.724778 7.808591 7.275307 3.701419 3.541665 2.999055 4.339604 6.456674 5.095632 1.418089 5.258680 2.537156 7.115525 6.583737 7.446707 2.442003 0.000000 10.662480 10.158760 9.241831 2.464544 4.454767 4.792300 6.183475 8.462844 7.098046 2.462878 6.903344 3.852497 9.012096 8.301807 9.530572 1.416216 2.816099 0.000000 9.966949 8.985365 8.361580 4.230117 4.765618 4.360495 5.720443 7.768641 6.389944 2.468044 6.665199 3.843347 8.495914 7.993609 8.665293 2.833848 1.412207 2.449040 0.000000 10.868529 10.093387 9.283145 3.742999 5.128402 5.096328 6.511254 8.677924 7.282115 2.843285 7.374216 4.350959 9.351203 8.754312 9.632507 2.450058 2.438751 1.411079 1.413290 0.000000 3.979723 3.411985 2.457163 6.273988 4.903645 2.643708 2.188352 2.170750 1.096125 4.778326 3.452667 4.046324 3.444683 3.910760 2.711382 5.910879 4.861801 6.901605 6.026571 6.951311 0.000000 6.124316 5.556693 4.739549 4.168522 3.219924 1.023320 2.082916 3.949023 2.543723 2.477308 3.385185 2.062645 4.774268 4.529148 4.924236 3.628375 2.722970 4.623026 3.954260 4.754107 2.313756 0.000000 6.127306 6.085255 6.117032 4.911185 2.186060 2.741723 2.174773 3.915996 3.439473 4.276833 1.091165 2.776026 3.453925 2.187096 5.416347 5.147010 5.138231 6.519109 6.512343 7.099178 4.349915 3.748175 0.000000 2.565213 3.300974 4.057593 8.681766 6.360681 5.358055 3.940233 2.182715 3.446977 7.733288 3.453872 6.365299 1.093705 2.185074 2.733962 8.803202 8.196139 10.101193 9.574387 10.443573 4.344376 5.846648 4.361795 0.000000 4.902179 5.285083 5.811024 7.286922 4.695221 4.657790 3.434390 3.423165 3.909452 6.656804 2.164516 5.154856 2.169931 1.094744 4.686886 7.585889 7.371644 8.962424 8.780388 9.488197 5.005485 5.497958 2.509421 2.513054 0.000000 8.128677 7.003367 6.700598 4.578297 3.730822 2.812019 3.955094 5.873189 4.571893 2.172855 4.916209 2.728969 6.566565 6.140760 6.798467 3.434007 1.096557 3.912250 2.173735 3.431608 4.334366 2.526570 4.937372 7.616855 6.964000 0.000000 11.512510 11.130500 10.112949 2.718954 5.196376 5.717225 7.075887 9.355669 8.009212 3.455531 7.729067 4.734157 9.869051 9.119650 10.432708 2.181132 3.913793 1.097728 3.443308 2.178790 7.824348 5.574426 7.285300 10.948703 9.733702 5.009977 0.000000 10.347005 9.164024 8.649411 5.324196 5.654876 5.062245 6.342057 8.214762 6.867638 3.456126 7.341104 4.713554 9.014617 8.609752 8.993492 3.928019 2.178404 3.442623 1.094216 2.182494 6.414659 4.569851 7.265208 10.068308 9.425985 2.503607 4.349859 0.000000 11.854405 11.029430 10.186136 4.630555 6.198435 6.167707 7.581513 9.702616 8.300903 3.938438 8.465957 5.445799 10.416122 9.842666 10.602491 3.438960 3.434956 2.170938 2.180813 1.095187 7.907021 5.770040 8.189755 11.507017 10.580911 4.341095 2.500120 2.519839 0.000000 10.413031 10.407758 9.380637 0.989612 3.914508 4.905563 6.023475 8.304959 7.111807 3.252667 6.378163 3.834888 8.577927 7.692786 9.523061 1.983323 4.422176 2.528927 4.701682 3.930135 7.187576 5.088559 5.818521 9.601662 8.167322 5.382073 2.357593 5.781907 4.644982 0.000000 C14H10F3NO2 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 0 271.15050959999985 AuxInfo=1/0/N:19,20,14,13,11,17,18,9,8,7,10,16,12,15,1,2,3,6,4,5/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:30FFFOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;;s7s8;;s7;s5s6s10;s8;s11s13;s1s2s3s8;s4s10;s10;s16;s17;s18s19;s9;s6;s11;s13;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7500856 0.1318820 0.1201901 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= 9870 NPrTT= 51810 LenC2= 8138 LenP2D= 26456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1042.66339984229 -1042.51889143074 0.144508411553 -1042.88833581899 -0.369444388248 -1042.90143275244 -0.013096933450 -1043.02371115241 -0.122278399975 -1043.03018967420 -0.006478521788 -1043.03098525270 -0.000795578498 -1043.03115017662 -0.000164923918 -1043.03116662625 -0.000016449628 -1043.03124481684 -0.000078190596 -1043.03124490606 -0.000000089215 -1043.03124511511 -0.000000209054 -1043.03124527880 -0.000000163688 -1043.03124529283 -0.000000014030 -1043.03124529369 -0.000000000867 -1043.03124529378 -0.000000000082 -1043.03124529380 -0.000000000025 -1043.03124529 17 1.038221750668e+03 -5.318456173375e+03 1.801434599066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064275. IVT= 167250 IEndB= 167250 NGot= 4160749568 MDV= 3865082114 LenX= 3865082114 LenY= 3865033273 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906162. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 5.08D+02 1.07D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.25D+02 2.03D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 4.85D-01 5.34D-02. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 4.37D-04 1.78D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.11D-07 2.15D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 1.19D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 2.43D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.909 -20.803 165.524 12.045 8.013 98.633 423.257 -26.098 362.374 26.445 19.069 179.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390S Sun Jun 4 03:47:00 2017 -24.30524 -24.30378 -24.29687 -18.80925 -18.75154 -14.05838 -10.15217 -10.02290 -9.99352 -9.97762 -9.95118 -9.93792 -9.93738 -9.93305 -9.93188 -9.93030 -9.92958 -9.92710 -9.92299 -9.92127 -1.18628 -1.11318 -1.10463 -0.99123 -0.96533 -0.88058 -0.80646 -0.79701 -0.73235 -0.71780 -0.69616 -0.69364 -0.64248 -0.61465 -0.58962 -0.58182 -0.56933 -0.54504 -0.52231 -0.51347 -0.51274 -0.50780 -0.48889 -0.46055 -0.45347 -0.44393 -0.42760 -0.41935 -0.40946 -0.40670 -0.39216 -0.38822 -0.38709 -0.37958 -0.37181 -0.36234 -0.35968 -0.35691 -0.35423 -0.34494 -0.34350 -0.34065 -0.33367 -0.32742 -0.31860 -0.31025 -0.28866 -0.25356 -0.25163 -0.22078 -0.21604 -0.21375 -0.08393 -0.07494 -0.05630 -0.04936 -0.01589 0.01886 0.03181 0.03991 0.04714 0.05175 0.07275 0.07795 0.09190 0.10847 0.11597 0.12406 0.12812 0.13490 0.14200 0.15060 0.15614 0.15921 0.17579 0.17808 0.20261 0.20580 0.21314 0.22493 0.24067 0.24268 0.24372 0.25220 0.25372 0.26414 0.26897 0.27878 0.29136 0.29407 0.30108 0.31171 0.31721 0.32067 0.32693 0.33177 0.33939 0.34646 0.35359 0.35905 0.36255 0.36835 0.37772 0.37989 0.38310 0.38626 0.39168 0.39832 0.40757 0.41446 0.41820 0.42719 0.42943 0.43808 0.45562 0.45959 0.46940 0.47668 0.48757 0.49318 0.51551 0.53707 0.57111 0.58458 0.59763 0.60331 0.60457 0.60862 0.62024 0.64527 0.65810 0.66967 0.68984 0.69389 0.70851 0.72080 0.75100 0.75912 0.76700 0.77417 0.78030 0.81138 0.84098 0.85915 0.87382 0.88527 0.89660 0.91318 0.92275 0.92546 0.94443 0.95096 0.96099 0.97814 1.00700 1.01890 1.03187 1.04113 1.05186 1.07091 1.08888 1.10039 1.11613 1.13080 1.14387 1.16905 1.17823 1.18291 1.20540 1.25506 1.30484 1.34344 1.40514 1.43488 1.47774 1.69854 1.71942 1.80164 1.84505 2.17191 22.21397 22.28625 22.40406 22.49533 22.54124 22.54563 22.55039 22.56539 22.63023 22.63734 22.65832 22.68157 22.75373 22.75877 31.48680 41.50269 41.55074 52.91083 52.93047 53.05835 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 F F F O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.164466 -0.166923 -0.171144 -0.405028 -0.221855 -0.474035 0.532351 0.345687 -0.580779 0.134508 -0.346329 0.147218 -0.369179 -0.197668 0.252529 0.155232 -0.354193 -0.386787 -0.250626 -0.193444 0.255754 0.327500 0.317329 0.263231 0.237988 0.255776 0.224462 0.236817 0.234355 0.361716 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 F F O O N C C C C C C C C C C C C C C -0.164466 -0.166923 -0.171144 -0.043311 -0.221855 -0.146535 0.532351 0.345687 -0.325025 0.134508 -0.029000 0.147218 -0.105948 0.040320 0.252529 0.155232 -0.098417 -0.162325 -0.013808 0.040911 0.00000 2.07104146e+00 -5.19073696e-01 3.28239274e-01 2.55909144e+02 -2.08030153e+01 1.65523881e+02 1.20453911e+01 8.01326929e+00 9.86333630e+01 -2.9463 -0.0005 0.0004 0.0006 1.0358 6.2198 15.5182 24.4340 39.8100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4317 24.4259 39.7622 51.5738 71.9758 119.2832 129.6982 161.5026 184.8260 200.7229 244.2060 269.6278 283.2012 307.0109 342.4812 345.4081 373.6374 399.0072 424.6219 429.9238 467.9438 488.6053 517.8573 524.9100 554.2908 590.2051 610.6299 619.7331 652.5982 665.0341 698.7730 699.1564 704.6096 756.5029 760.6749 803.3416 813.8663 847.1915 863.3090 873.4472 896.7089 934.3056 943.6793 979.0146 982.9386 983.5358 1005.6644 1012.8339 1033.8363 1044.7732 1070.1827 1104.2074 1110.1165 1155.6114 1175.4516 1187.6327 1227.7368 1244.8398 1254.6858 1293.3488 1304.7263 1315.8363 1381.1250 1389.3342 1418.1499 1429.2487 1482.7895 1491.1983 1512.9835 1592.1652 1600.3199 1607.3889 1619.9204 1627.4968 3119.2055 3130.0241 3140.7932 3148.9714 3150.4535 3171.8670 3174.7609 3197.2443 3522.3602 3578.4720 15.6754 5.9038 5.9433 6.4456 6.6227 6.7387 7.1476 6.8326 6.9292 6.4813 5.6490 5.6235 6.6037 6.9454 3.4546 1.4363 5.6207 6.0825 4.7559 5.3462 4.3899 4.5610 6.3080 6.5714 6.1945 5.5302 9.6862 3.5038 4.2888 1.5653 4.9046 2.3482 5.8271 2.6880 1.7084 6.7691 1.4137 1.7200 3.7604 6.5976 1.6013 1.3822 1.3777 1.3265 10.1591 6.3455 1.3746 5.2628 4.0476 2.7679 2.6099 1.7484 1.9944 1.2463 1.0563 1.0938 2.5413 2.1151 2.6573 1.4444 2.7674 1.7956 4.0148 7.4910 3.7238 2.3286 2.8793 2.6027 2.1997 7.0521 5.5541 6.7199 5.8256 6.0261 1.0886 1.0889 1.0920 1.0925 1.0884 1.1003 1.0960 1.0958 1.0767 1.0662 0.0022 0.0021 0.0055 0.0101 0.0202 0.0565 0.0708 0.1050 0.1395 0.1539 0.1985 0.2409 0.3121 0.3857 0.2387 0.1010 0.4623 0.5706 0.5052 0.5822 0.5664 0.6415 0.9967 1.0668 1.1213 1.1350 2.1279 0.7929 1.0762 0.4079 1.4110 0.6763 1.7045 0.9063 0.5824 2.5739 0.5517 0.7274 1.6513 2.9656 0.7586 0.7109 0.7229 0.7491 5.7831 3.6166 0.8191 3.1809 2.5489 1.7801 1.7611 1.2560 1.4481 0.9806 0.8599 0.9090 2.2569 1.9312 2.4647 1.4235 2.7756 1.8318 4.5122 8.5193 4.4124 2.8025 3.7299 3.4099 2.9667 10.5329 8.3807 10.2295 9.0070 9.4044 6.2404 6.2852 6.3466 6.3826 6.3650 6.5219 6.5083 6.5998 7.8704 8.0440 0.0988 0.4725 3.6295 1.1719 3.7151 4.6130 0.2556 0.2592 1.3362 1.3536 3.9773 1.8852 5.0481 0.9243 17.4582 116.2234 8.9585 2.4374 13.5214 4.4653 4.3338 10.8775 6.3576 4.5027 3.5152 33.4509 6.6413 14.0639 6.8182 33.6202 25.2897 15.1226 16.2775 44.9652 41.9175 12.1463 62.0054 9.5705 19.9173 22.1855 63.6865 0.7352 7.4847 2.0558 207.7206 18.3520 11.8161 131.7778 143.3359 103.9333 70.9339 15.1540 58.6208 47.9056 4.9423 0.4074 186.1278 82.1989 24.4230 54.0578 143.2454 205.0159 112.3720 8.4382 9.3400 36.3141 282.9106 23.1581 318.4348 24.9733 15.0726 33.1444 95.1784 96.0443 12.7435 3.6864 4.7559 15.7889 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