Gaussian 09 GINC-KIMIK2072 CBGUSER 000198654 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.13700959999989 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,7,9,6,8,12,17,1,2,3,4,5/E:(13,14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:30FFFNN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s8;s7;s9s10;s4s5;s7;s9;s10;s11;s1s2s3s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11642.inp" -scrdir="/scratch/" chk=000198654.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 000198654 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 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 (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 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 18 8 12 7 8 10 13 9 11 14 11 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 1.3352 1.3454 1.3454 1.4002 1.4179 1.0027 1.4018 1.3469 1.4182 1.4347 1.3895 1.4928 1.4241 1.3891 1.4909 1.445 1.4975 1.4983 1.4963 1.0987 1.0987 1.1029 1.1036 1.099 1.0989 1.0996 1.1012 1.0996 1.0971 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 8 4 4 7 6 6 10 5 5 6 8 8 11 7 7 11 9 9 10 4 4 5 7 7 7 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 2 2 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 18 18 12 7 8 8 10 13 13 6 9 9 11 14 14 11 15 15 10 16 16 5 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 3 12 3 12 12 106.0499 126.6833 127.2668 105.7655 131.6161 106.1793 122.2046 116.6093 118.6516 124.7391 109.6707 130.0663 120.263 117.3626 118.7462 123.8913 121.7619 120.1371 118.101 121.7987 120.3538 117.8475 112.3346 122.1423 125.5231 111.3806 111.3796 112.1479 108.3119 106.6802 106.6784 111.9074 111.5419 111.5884 106.6838 106.6949 108.1476 111.2041 112.7483 111.206 106.9234 107.5492 106.9266 113.2746 111.1303 111.179 106.6156 106.5834 107.7461 104.5039 104.4996 115.943 103.6355 113.4953 113.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 18 6 6 18 18 12 12 8 8 4 4 8 8 4 4 7 7 6 6 13 13 6 6 6 10 10 10 5 5 6 6 8 8 14 14 8 8 8 11 11 11 7 7 15 15 7 7 7 11 11 11 9 9 9 10 10 10 4 4 4 5 5 5 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 12 12 12 12 8 8 12 12 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 7 8 5 17 5 17 6 9 4 17 10 13 10 13 5 9 5 9 11 15 11 15 19 20 21 19 20 21 11 14 11 14 10 16 10 16 22 23 24 22 23 24 9 16 9 16 25 26 27 25 26 27 28 29 30 28 29 30 1 2 3 1 2 3 -179.9952 -0.0055 0.039 -179.9713 0.0047 179.9914 179.9702 -0.0431 -0.0019 179.9963 -0.0018 -179.9879 179.9928 -0.0129 0.0045 179.9988 0.0048 -179.9936 179.9957 -0.0027 -0.0132 179.9758 179.9929 -0.0182 -60.4968 60.5417 -179.9791 119.497 -119.4645 0.0147 -179.9886 0.0368 0.0094 -179.9652 -0.0182 -179.9783 179.955 -0.0051 -0.4409 118.9932 -119.921 179.5863 -60.9796 60.1062 0.021 179.982 -179.9682 -0.0071 -120.073 0.0089 120.0964 59.9163 179.9983 -59.9143 -0.5301 119.4672 -120.5208 179.5083 -60.4945 59.5175 179.8462 -59.1443 58.8427 -0.1689 120.8406 -121.1724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 8256 NPrTT= 42591 LenC2= 7427 LenP2D= 24628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00783 0.00799 0.00815 0.00861 0.00884 0.01289 0.01429 0.01474 0.01503 0.01512 0.01568 0.01658 0.01685 0.01743 0.01898 0.01932 0.02053 0.06953 0.06998 0.07076 0.07148 0.07192 0.07253 0.07278 0.07395 0.10106 0.10335 0.15758 0.15812 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16083 0.16189 0.21778 0.24049 0.24548 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25043 0.26607 0.32443 0.32796 0.32825 0.32991 0.33276 0.33340 0.33429 0.33648 0.33712 0.33729 0.33745 0.33763 0.33801 0.33809 0.33824 0.33885 0.34332 0.35823 0.37196 0.39924 0.40333 0.41367 0.42532 0.42960 0.43890 0.45817 0.46668 0.47743 0.53338 0.54244 0.56015 0.56755 RFO step: Lambda=-5.47737037D-06. 1 2 0.00075095 0.00000075 0.00000068 0.00000022 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 A50 A51 A52 A53 A54 A55 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 2.63481 2.70454 2.70467 2.65017 2.64392 1.92559 2.66907 2.53171 2.67350 2.70126 2.68398 2.87133 2.68353 2.67707 2.86628 2.74446 2.87376 2.87475 2.81085 2.09424 2.09424 2.07741 2.08117 2.09025 2.09015 2.09158 2.07789 2.09155 2.07898 2.09243 2.09229 1.86205 2.21817 2.20297 1.82219 2.28915 1.83304 2.16100 2.01283 2.06501 2.20535 1.92919 2.24509 2.10890 2.03396 2.07774 2.17149 2.12158 2.11517 2.04643 2.12811 2.08753 2.06755 1.97829 2.10503 2.19986 1.93749 1.93735 1.97833 1.87241 1.86652 1.86656 1.91409 1.95010 1.95055 1.88741 1.88765 1.87171 1.94067 1.97274 1.94071 1.87357 1.85699 1.87356 1.95088 1.94854 1.94871 1.87601 1.87625 1.85871 1.87549 1.87575 1.98234 1.82248 1.94948 1.94920 -3.14106 0.00004 0.00075 -3.14134 -0.00011 3.14053 3.14128 -0.00128 -0.00009 3.14086 0.00012 -3.14045 3.14086 -0.00048 -0.00016 -3.14150 0.00003 -3.14098 3.14117 0.00017 0.00004 3.14133 3.14136 -0.00054 -1.04093 1.04001 3.14110 2.10094 -2.10130 -0.00020 -3.14093 0.00061 -0.00004 3.14150 -0.00008 -3.14131 3.14158 0.00034 -0.00357 2.08901 -2.09673 3.13797 -1.05265 1.04480 0.00007 3.14132 -3.14122 0.00002 -2.10978 -0.00112 2.10755 1.03152 3.14018 -1.03433 -0.00330 2.09880 -2.10583 3.13863 -1.04245 1.03610 3.13817 -1.02038 1.01340 -0.00451 2.12012 -2.12929 -0.00157 0.00029 0.00030 -0.00020 0.00016 0.00000 -0.00015 0.00013 0.00013 -0.00004 0.00011 0.00002 0.00008 0.00008 -0.00004 0.00007 0.00003 0.00008 0.00046 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00013 -0.00004 -0.00009 0.00012 0.00001 0.00000 -0.00001 0.00003 -0.00010 0.00008 0.00001 0.00000 -0.00001 0.00006 -0.00009 0.00003 -0.00003 0.00012 -0.00009 -0.00004 0.00014 -0.00011 -0.00026 0.00025 0.00001 0.00005 0.00005 0.00005 -0.00003 -0.00006 -0.00007 0.00010 0.00005 0.00004 -0.00009 -0.00010 0.00000 0.00001 0.00009 0.00001 -0.00006 0.00001 -0.00006 0.00011 0.00002 0.00001 -0.00008 -0.00008 0.00000 -0.00001 0.00000 0.00026 -0.00004 -0.00011 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00009 -0.00010 -0.00001 0.00009 -0.00010 -0.00028 0.00034 0.00034 0.00006 0.00002 -0.00010 0.00007 0.00012 -0.00007 0.00007 0.00000 -0.00013 -0.00006 -0.00007 -0.00008 -0.00012 -0.00002 -0.00005 -0.00067 -0.00006 -0.00006 -0.00005 -0.00002 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00001 0.00008 -0.00007 -0.00005 0.00005 0.00001 -0.00005 -0.00001 0.00011 -0.00010 0.00002 -0.00005 0.00003 -0.00003 0.00005 -0.00003 0.00003 -0.00014 0.00011 0.00002 -0.00018 0.00016 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00006 0.00006 0.00009 -0.00011 -0.00012 0.00006 0.00005 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00004 -0.00005 -0.00006 0.00002 0.00002 0.00003 0.00004 0.00004 0.00020 0.00000 -0.00015 -0.00015 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00016 0.00004 0.00010 0.00016 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00015 0.00018 0.00014 0.00015 0.00018 0.00014 -0.00005 0.00005 -0.00014 -0.00004 0.00006 -0.00013 -0.00315 0.00091 0.00093 -0.00043 0.00045 -0.00009 -0.00027 0.00040 0.00025 -0.00011 0.00023 -0.00007 0.00014 0.00013 -0.00020 0.00013 0.00009 0.00025 0.00087 -0.00010 -0.00010 -0.00001 -0.00007 -0.00003 -0.00001 -0.00007 -0.00001 -0.00006 -0.00015 -0.00009 -0.00003 0.00062 -0.00003 -0.00058 0.00051 0.00022 -0.00012 -0.00009 0.00012 -0.00027 0.00015 -0.00002 0.00003 -0.00001 0.00018 -0.00031 0.00012 -0.00006 0.00021 -0.00016 -0.00014 0.00037 -0.00023 -0.00098 0.00099 -0.00001 0.00036 0.00035 0.00018 -0.00011 -0.00041 -0.00043 0.00059 0.00028 0.00021 -0.00066 -0.00075 0.00026 0.00008 0.00051 0.00005 -0.00045 0.00017 -0.00041 0.00072 0.00014 0.00007 -0.00053 -0.00061 0.00013 0.00030 0.00034 0.00167 -0.00086 -0.00077 -0.00081 -0.00021 -0.00025 0.00012 0.00009 0.00040 0.00015 0.00007 -0.00018 0.00019 0.00017 -0.00036 -0.00010 -0.00001 0.00001 0.00003 0.00005 0.00004 0.00006 0.00001 0.00002 -0.00005 0.00019 -0.00008 0.00016 -0.00046 -0.00014 -0.00031 -0.00043 -0.00011 -0.00028 -0.00004 -0.00010 -0.00005 -0.00012 0.00003 -0.00031 0.00010 -0.00024 0.00081 0.00055 0.00123 0.00074 0.00048 0.00115 0.00002 0.00036 -0.00021 0.00013 0.00014 -0.00003 -0.00017 0.00037 0.00020 0.00006 0.00155 0.00148 0.00179 0.00123 0.00115 0.00146 -0.00051 0.00053 -0.00157 -0.00079 0.00025 -0.00185 -0.00343 0.00126 0.00128 -0.00038 0.00047 -0.00019 -0.00019 0.00051 0.00018 -0.00004 0.00024 -0.00021 0.00008 0.00006 -0.00028 0.00001 0.00008 0.00020 0.00020 -0.00016 -0.00016 -0.00006 -0.00009 -0.00010 -0.00007 -0.00012 -0.00007 -0.00010 -0.00020 -0.00015 -0.00009 0.00061 0.00005 -0.00065 0.00046 0.00026 -0.00012 -0.00014 0.00011 -0.00016 0.00005 0.00000 -0.00002 0.00003 0.00016 -0.00026 0.00010 -0.00003 0.00007 -0.00004 -0.00012 0.00019 -0.00007 -0.00094 0.00095 -0.00001 0.00036 0.00035 0.00009 -0.00014 -0.00035 -0.00037 0.00068 0.00017 0.00009 -0.00060 -0.00070 0.00030 0.00006 0.00052 0.00003 -0.00044 0.00018 -0.00039 0.00076 0.00009 0.00001 -0.00050 -0.00059 0.00016 0.00035 0.00039 0.00187 -0.00086 -0.00092 -0.00097 -0.00021 -0.00024 0.00013 0.00010 0.00038 0.00014 0.00005 -0.00019 0.00018 0.00018 -0.00034 -0.00009 0.00000 0.00001 0.00003 0.00005 0.00004 0.00004 0.00001 0.00001 -0.00005 0.00018 -0.00007 0.00016 -0.00046 -0.00017 -0.00033 -0.00044 -0.00015 -0.00031 -0.00004 -0.00011 -0.00004 -0.00011 0.00003 -0.00031 0.00010 -0.00024 0.00091 0.00071 0.00127 0.00083 0.00064 0.00120 0.00002 0.00036 -0.00020 0.00014 0.00011 -0.00005 -0.00017 0.00033 0.00017 0.00005 0.00171 0.00166 0.00193 0.00138 0.00133 0.00160 -0.00056 0.00058 -0.00171 -0.00083 0.00031 -0.00198 2.63138 2.70580 2.70595 2.64979 2.64440 1.92540 2.66888 2.53222 2.67367 2.70121 2.68422 2.87112 2.68361 2.67713 2.86599 2.74447 2.87384 2.87495 2.81105 2.09408 2.09408 2.07735 2.08107 2.09015 2.09008 2.09146 2.07782 2.09145 2.07878 2.09228 2.09220 1.86266 2.21821 2.20231 1.82265 2.28941 1.83293 2.16085 2.01294 2.06485 2.20540 1.92919 2.24507 2.10893 2.03412 2.07749 2.17158 2.12156 2.11524 2.04639 2.12798 2.08772 2.06748 1.97735 2.10599 2.19985 1.93784 1.93770 1.97843 1.87228 1.86616 1.86619 1.91477 1.95027 1.95064 1.88680 1.88695 1.87200 1.94073 1.97325 1.94073 1.87313 1.85717 1.87317 1.95165 1.94863 1.94872 1.87551 1.87566 1.85888 1.87584 1.87614 1.98421 1.82161 1.94856 1.94824 -3.14126 -0.00020 0.00088 -3.14124 0.00028 3.14067 3.14133 -0.00147 0.00009 3.14104 -0.00023 -3.14054 3.14085 -0.00047 -0.00013 -3.14145 0.00007 -3.14093 3.14119 0.00018 -0.00001 3.14151 3.14129 -0.00038 -1.04140 1.03984 3.14077 2.10050 -2.10145 -0.00051 -3.14097 0.00050 -0.00008 3.14139 -0.00005 3.14156 -3.14151 0.00010 -0.00266 2.08971 -2.09546 3.13880 -1.05201 1.04600 0.00010 -3.14151 -3.14142 0.00015 -2.10967 -0.00117 2.10738 1.03185 3.14035 -1.03429 -0.00160 2.10046 -2.10390 3.14001 -1.04112 1.03770 3.13762 -1.01980 1.01169 -0.00534 2.12043 -2.13127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001567 0.000152 0.002950 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.673844e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 18 8 12 7 8 10 13 9 11 14 11 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 1.3943 1.4312 1.4312 1.4024 1.3991 1.019 1.4124 1.3397 1.4148 1.4294 1.4203 1.5194 1.4201 1.4166 1.5168 1.4523 1.5207 1.5213 1.4874 1.1082 1.1082 1.0993 1.1013 1.1061 1.1061 1.1068 1.0996 1.1068 1.1002 1.1073 1.1072 -DE/DX = -0.0016|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 12 8 4 4 7 6 6 10 5 5 6 8 8 11 7 7 11 9 9 10 4 4 5 7 7 7 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 2 2 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 18 18 12 7 8 8 10 13 13 6 9 9 11 14 14 11 15 15 10 16 16 5 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 3 12 3 12 12 106.6876 127.0917 126.2206 104.4041 131.1584 105.0257 123.8159 115.3265 118.3164 126.3571 110.5347 128.6342 120.831 116.5373 119.0458 124.417 121.5578 121.1903 117.2519 121.9315 119.6065 118.462 113.3479 120.6095 126.0426 111.0098 111.002 113.3502 107.2813 106.9436 106.9458 109.6695 111.7322 111.7584 108.1405 108.1543 107.2411 111.192 113.0296 111.1943 107.3475 106.3978 107.3471 111.7772 111.6434 111.6529 107.4874 107.5013 106.4964 107.4576 107.4727 113.5799 104.4203 111.697 111.6812 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 12 12 18 18 6 6 18 18 12 12 8 8 4 4 8 8 4 4 7 7 6 6 13 13 6 6 6 10 10 10 5 5 6 6 8 8 14 14 8 8 8 11 11 11 7 7 15 15 7 7 7 11 11 11 9 9 9 10 10 10 4 4 4 5 5 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 6 6 6 6 12 12 12 12 8 8 12 12 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 7 8 7 8 5 17 5 17 6 9 4 17 10 13 10 13 5 9 5 9 11 15 11 15 19 20 21 19 20 21 11 14 11 14 10 16 10 16 22 23 24 22 23 24 9 16 9 16 25 26 27 25 26 27 28 29 30 28 29 30 1 2 3 1 2 -179.9693 0.0025 0.0429 -179.9853 -0.006 179.9389 179.9819 -0.0732 -0.0049 179.9579 0.0067 -179.9346 179.9578 -0.0276 -0.0094 -179.9948 0.0014 -179.9648 179.9759 0.0097 0.0026 179.985 179.9866 -0.031 -59.6412 59.588 179.972 120.3752 -120.3956 -0.0116 -179.9618 0.035 -0.0023 179.9945 -0.0043 180.016 -180.0009 0.0194 -0.2043 119.6912 -120.134 179.7922 -60.3123 59.8626 0.0043 -180.0158 -179.9788 0.0011 -120.8812 -0.0642 120.7538 59.102 179.9189 -59.263 -0.1893 120.2524 -120.6554 179.8303 -59.728 59.3642 179.804 -58.4633 58.0634 -0.2586 121.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 229.13700959999989 AuxInfo=1/0/N:15,16,13,14,10,11,7,9,6,8,12,17,1,2,3,4,5/E:(13,14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:30FFFNN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s8;s7;s9s10;s4s5;s7;s9;s10;s11;s1s2s3s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.119538 0.000000 2.119499 2.115073 0.000000 3.714981 3.035020 3.032834 0.000000 2.864836 3.469288 3.471245 2.296896 0.000000 4.639539 4.269650 4.268707 1.400245 2.318964 0.000000 6.050591 5.515545 5.514120 2.570938 3.665941 1.418205 0.000000 4.222047 4.448640 4.449652 2.266859 1.401845 1.434711 2.497696 0.000000 5.415131 5.813338 5.814941 3.618641 2.561905 2.479103 2.908406 1.424123 0.000000 6.882100 6.610020 6.609546 3.750272 4.186875 2.389027 1.389538 2.805350 2.476509 0.000000 6.613494 6.735205 6.736074 4.157349 3.756464 2.785658 2.476407 2.403414 1.389146 1.444975 0.000000 2.401959 2.377791 2.377814 1.417856 1.346857 2.251399 3.653175 2.192073 3.591610 4.568614 4.543918 0.000000 6.787800 5.867929 5.865060 3.075227 4.809904 2.504019 1.492831 3.843516 4.399919 2.554105 3.877320 4.430258 0.000000 5.617259 6.441645 6.444204 4.763722 3.052486 3.832437 4.398647 2.508624 1.490909 3.869295 2.542104 4.343194 5.889184 0.000000 8.355291 7.960715 7.959727 5.060539 5.684222 3.778764 2.502575 4.301582 3.816553 1.497525 2.523694 6.010614 2.992858 5.064597 0.000000 7.918667 8.167799 8.168965 5.655228 5.058603 4.282555 3.815036 3.792992 2.505659 2.521033 1.498327 5.975986 5.074229 2.978180 2.850251 0.000000 1.335167 1.345369 1.345398 2.550778 2.528766 3.686599 5.045348 3.651563 5.011244 6.045052 6.030557 1.496259 5.608335 5.564612 7.465007 7.444549 0.000000 4.161134 3.052585 3.048276 1.002734 3.257740 2.154930 2.952282 3.242942 4.548056 4.284553 4.929578 2.176600 2.949494 5.749360 5.429086 6.420587 2.859793 0.000000 6.695328 5.812124 5.474987 3.073149 4.984095 2.822021 2.152117 4.186143 4.892601 3.272806 4.505783 4.438513 1.098711 6.349505 3.741785 5.738195 5.472343 2.761008 0.000000 6.696604 5.478283 5.808727 3.073584 4.984429 2.822321 2.152118 4.186367 4.892654 3.272632 4.505600 4.438949 1.098729 6.349787 3.741651 5.738072 5.472752 2.761781 1.781276 0.000000 7.865981 6.955450 6.952588 4.162018 5.757464 3.440334 2.164777 4.659486 4.953713 2.703110 4.143701 5.490241 1.102874 6.431686 2.538079 5.088637 6.703781 4.045311 1.766099 1.766093 0.000000 4.786682 5.861114 5.866891 4.665537 2.583934 4.030372 4.895753 2.597336 2.160700 4.636565 3.450712 3.930741 6.344860 1.103625 5.953762 4.067184 4.945548 5.667890 6.715345 6.713753 7.026035 0.000000 6.271380 7.255893 6.993132 5.451317 3.795556 4.481330 4.920172 3.239474 2.152618 4.252043 2.890457 5.061857 6.393111 1.098967 5.299197 2.983016 6.259189 6.418752 6.762506 6.994289 6.854898 1.766948 0.000000 6.284192 7.002321 7.267523 5.458898 3.805125 4.486338 4.921711 3.245464 2.153139 4.249669 2.885722 5.071572 6.394994 1.098897 5.294359 2.972118 6.270217 6.426347 6.995790 6.766780 6.854907 1.767020 1.779772 0.000000 8.886335 8.678014 8.458304 5.712999 6.173753 4.416353 3.233060 4.793994 4.148147 2.154720 2.828545 6.590369 3.745953 5.249901 1.099581 2.795014 8.050766 6.116400 4.279692 4.634087 3.252994 6.197025 5.254763 5.540925 0.000000 8.676358 8.052169 8.050341 5.145142 6.181480 4.037711 2.627585 4.865236 4.645966 2.174972 3.467772 6.280628 2.512686 5.993740 1.101183 3.948067 7.661580 5.310471 3.229512 3.229434 1.725271 6.806548 6.275162 6.271733 1.768224 0.000000 8.887409 8.459045 8.677268 5.713341 6.174182 4.416696 3.233227 4.794377 4.148455 2.154755 2.828566 6.590786 3.746037 5.250480 1.099597 2.795114 8.051147 6.116824 4.634258 4.279618 3.253055 6.195520 5.548953 5.250283 1.774073 1.768274 0.000000 7.930442 8.420282 8.424398 6.152126 5.141297 4.853755 4.648771 4.057710 2.640766 3.466841 2.178955 6.232053 6.004298 2.509295 3.944768 1.097149 7.636986 7.006648 6.631169 6.628707 6.115302 3.601248 2.346207 2.325044 3.845350 5.040297 3.841424 0.000000 8.549790 8.829790 8.614248 6.147256 5.709191 4.773562 4.146979 4.427195 3.231130 2.827762 2.154324 6.560677 5.263308 3.724576 2.801251 1.099341 8.030954 6.851152 5.806050 6.073587 5.141343 4.792729 3.458536 3.880641 2.322876 3.854537 2.926263 1.761272 0.000000 8.557935 8.618654 8.833627 6.148729 5.716055 4.774231 4.142908 4.432170 3.237675 2.821639 2.154893 6.565434 5.256539 3.735965 2.788065 1.099293 8.036325 6.851197 6.066360 5.801085 5.131680 4.801717 3.901918 3.464370 2.910303 3.841535 2.310048 1.760864 1.775865 0.000000 0.9165253 0.2671688 0.2154871 -10.16129 -9.99288 -9.95226 -9.93366 -9.92199 -9.91818 -9.91434 -9.91079 -9.90500 -9.89600 -9.89066 -9.88295 -1.24522 -1.13783 -1.13651 -0.95374 -0.82896 -0.79755 -0.73299 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4.188446 2.180514 2.838438 6.622397 3.872827 5.308040 1.106801 2.803327 8.069108 6.194168 4.770190 4.426407 3.427876 6.232024 5.602104 5.309307 1.772486 1.777581 0.000000 7.884792 8.411059 8.415999 6.136316 5.126633 4.846922 4.686244 4.049537 2.637670 3.486421 2.183200 6.204083 6.085879 2.517379 3.968873 1.100150 7.608745 7.017300 6.707417 6.706551 6.248422 3.613033 2.349431 2.340312 3.856072 5.063275 3.856932 0.000000 8.570060 8.864572 8.637495 6.187761 5.754018 4.813806 4.219925 4.469374 3.281468 2.870238 2.186958 6.589783 5.382497 3.787938 2.821973 1.107266 8.055279 6.917492 5.932124 6.193978 5.305576 4.847456 3.519373 3.938668 2.324270 3.872309 2.926788 1.780021 0.000000 8.573096 8.635489 8.867039 6.188111 5.756395 4.814013 4.218384 4.471208 3.283855 2.867844 2.187021 6.591252 5.379914 3.792003 2.817030 1.107192 8.056568 6.917293 6.191104 5.930518 5.301745 4.850316 3.947811 3.520253 2.918246 3.868055 2.321680 1.780119 1.774301 0.000000 0.8804669 0.2682145 0.2152140 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= 190 190 190 190 190 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 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= 8256 NPrTT= 42591 LenC2= 7416 LenP2D= 24555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.83D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -872.721590637827 -872.715695228322 0.005895409506 -873.015012888284 -0.299317659962 -873.024987233111 -0.009974344827 -873.082714717448 -0.057727484337 -873.087777812398 -0.005063094950 -873.088332740027 -0.000554927629 -873.088400764775 -0.000068024748 -873.088406675039 -0.000005910264 -873.088414506599 -0.000007831561 -873.088414911924 -0.000000405325 -873.088414807660 0.000000104264 -873.088414956824 -0.000000149164 -873.088414963132 -0.000000006308 -873.088414963641 -0.000000000509 -873.088414963680 -0.000000000039 -873.088414963684 -0.000000000003 -873.088414964 17 8.699976141552e+02 -4.516318445671e+03 1.538519181773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90266205e+00 1.26618108e+00 1.37352903e-02 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 7 7 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 0.011367431 -0.066423652 0.000841649 0.012893465 0.038923981 -0.064868514 0.014756554 0.040922401 0.063237009 -0.000303792 -0.025503184 0.000330092 0.010945188 -0.000112881 -0.000160517 -0.005963974 -0.004812737 0.000130725 0.020675457 0.001988618 -0.000304519 0.000127930 0.014008734 -0.000156237 0.021589318 0.000180803 -0.000370484 -0.006411423 -0.010095958 0.000199921 -0.006554795 0.010119868 -0.000074535 -0.015031931 -0.001813534 0.000275582 -0.005787473 0.011700541 -0.000074246 0.006483609 -0.014128273 0.000023017 -0.007345391 0.006955243 -0.000000010 -0.006042703 -0.007445638 0.000122731 -0.039113174 -0.009656901 0.000714369 0.006018972 0.013620264 -0.000262729 0.003906429 0.002992048 0.003702610 0.003795432 0.002876465 -0.003879300 0.004845777 0.001711738 -0.000087548 0.000093639 0.003650250 -0.000026574 -0.003602282 -0.002775144 0.002760718 -0.003689603 -0.002833765 -0.002532277 -0.004025986 -0.001553341 0.002548036 -0.002537513 -0.002498829 0.000068584 -0.004074203 -0.001582484 -0.002370306 0.002104258 -0.002064735 0.000042395 -0.004542665 0.001822893 0.002707559 -0.004576552 0.001827207 -0.002537202 0.066423652 0.015463358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.110286939553 -873.110307213414 -0.000020273861 -873.110303428811 0.000003784603 -873.110310576976 -0.000007148165 -873.110310933973 -0.000000356997 -873.110310958915 -0.000000024942 -873.110310961455 -0.000000002541 -873.110310961867 -0.000000000412 -873.110310961881 -0.000000000014 -873.110310961904 -0.000000000023 -873.110310962 10 8.690657143189e+02 -4.491827799839e+03 1.526925801815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 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 -24.312165 -24.305071 -24.304994 -14.075327 -14.014841 -10.163343 -9.995970 -9.955386 -9.936398 -9.929112 -9.925942 -9.920008 -9.917334 -9.911415 -9.900432 -9.895161 -9.887624 -1.192236 -1.119907 -1.108973 -0.959839 -0.830754 -0.793660 -0.732230 -0.726512 -0.687346 -0.658147 -0.650341 -0.612562 -0.601213 -0.577651 -0.557935 -0.548195 -0.519756 -0.514330 -0.501862 -0.463899 -0.450447 -0.440079 -0.420296 -0.395577 -0.392603 -0.389069 -0.385070 -0.383365 -0.378666 -0.369581 -0.368007 -0.363061 -0.360671 -0.358693 -0.352668 -0.350133 -0.346564 -0.339184 -0.330571 -0.311383 -0.307765 -0.289658 -0.282618 -0.240278 -0.213967 -0.201352 -0.078009 -0.028228 -0.014373 0.012240 0.041657 0.042850 0.072749 0.082429 0.087295 0.094264 0.098218 0.105254 0.113750 0.127446 0.127544 0.131058 0.135191 0.148527 0.152447 0.158320 0.167485 0.171646 0.187488 0.189924 0.195952 0.208699 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37.167195 22.044317 22.046540 15.964843 15.953273 15.952182 15.951445 15.954970 15.955601 15.954425 15.955233 15.955786 15.955423 15.955509 15.955517 3.298268 3.858115 3.887191 1.813217 2.083924 1.525192 1.783681 1.553104 1.743508 1.568019 1.462018 1.934873 1.585246 1.886780 1.818622 1.808763 2.669557 2.579044 1.692556 1.561059 1.384339 1.619533 1.182972 1.594563 3.078846 2.489535 1.449042 1.033722 1.210617 1.513670 1.270262 3.287600 2.078339 2.844232 1.073406 1.785342 3.505874 1.341879 1.162410 1.490809 1.515043 1.227245 1.533926 1.949385 1.361304 1.380631 2.059101 1.595762 1.830787 2.864875 2.573308 3.389465 1.174559 3.100208 1.148316 1.706522 1.172378 1.170277 1.186539 0.973705 1.195677 1.435363 1.076594 1.226662 1.301656 0.954365 1.272319 1.135717 1.235033 1.953863 1.619080 1.296147 1.426012 1.216464 1.039805 1.754725 1.464471 1.950308 1.520560 1.426557 1.967893 1.713398 1.566529 1.713538 1.389228 2.196525 1.020520 2.201475 2.127104 2.005749 2.551492 1.429097 2.126733 2.092698 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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 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 -24.31216 -24.30507 -24.30499 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13104 0.86120 1.03448 0.90660 1.35294 1.14843 1.40740 0.44579 0.33865 0.49327 1.13104 0.86124 1.03081 0.91471 1.37843 1.32590 1.19956 0.47540 0.46212 0.38390 1.13104 0.86124 1.03080 0.91470 1.37250 1.31742 1.21398 0.47226 0.45735 0.39192 1.15913 0.83109 0.82847 0.74187 0.98004 0.99666 1.14526 0.11228 0.17607 0.46011 1.15984 0.83021 0.89213 0.77509 0.92348 1.11203 0.86176 -0.04135 0.21815 0.28147 1.17430 0.81384 0.75822 0.33433 0.83661 0.92938 0.84118 -0.10409 0.05518 0.20835 1.17431 0.81393 0.74392 0.42109 0.90112 0.89140 0.81149 -0.09337 -0.06387 0.22383 1.17429 0.81382 0.75766 0.42128 0.87636 0.89820 0.83886 -0.02983 0.25879 0.24047 1.17437 0.81382 0.75107 0.44812 0.91142 0.90604 0.76680 -0.12049 -0.05652 0.21319 1.17440 0.81383 0.74975 0.46000 0.89566 0.90438 0.76809 -0.07879 -0.11892 0.22326 1.17437 0.81385 0.74706 0.45439 0.89938 0.89614 0.78455 -0.06847 -0.15950 0.22030 1.17423 0.81423 0.76912 0.26963 0.87735 0.83252 0.89679 -0.11336 0.14971 0.22433 1.17417 0.81429 0.72003 0.72961 0.93934 0.87324 0.92236 0.27999 0.15805 0.21272 1.17416 0.81429 0.72113 0.72908 0.95627 0.86395 0.91987 0.30370 0.16155 0.20580 1.17417 0.81427 0.72055 0.74034 0.88867 0.92544 0.92128 0.18287 0.22272 0.22497 1.17417 0.81427 0.71970 0.75127 0.89074 0.92697 0.91742 0.18869 0.23853 0.22938 1.17485 0.81370 0.80273 0.42212 0.90203 0.69095 0.69731 0.11649 0.07771 0.07214 0.48629 0.17650 0.50772 0.25908 0.50772 0.25911 0.51252 0.25449 0.50815 0.20785 0.50798 0.26201 0.50803 0.26220 0.50812 0.26121 0.51511 0.26334 0.50813 0.26115 0.51411 0.22704 0.50868 0.26376 0.50873 0.26390 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 N N 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 -0.119787 -0.163115 -0.163208 -0.430977 -0.012800 0.152722 0.176159 -0.249891 0.192167 0.208329 0.237916 0.105458 -0.823802 -0.849795 -0.815278 -0.851136 0.229967 0.337216 0.233206 0.233170 0.232995 0.283992 0.230009 0.229768 0.230666 0.221546 0.230722 0.258842 0.227568 0.227369 0.00000 -1.96794179e+00 1.20908693e+00 1.52069048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0020 3.0732 0.0387 5.8708 -103.0086 -90.5341 -101.8969 4.3828 0.0475 -0.2551 -4.5287 7.9457 -3.4170 4.3828 0.0475 -0.2551 -34.7761 14.7587 4.2575 4.6034 2.0577 2.5729 15.1441 -3.3550 1.0601 -0.0052 -4359.8167 -1450.1094 -202.3708 -28.0692 32.0558 16.8607 7.0077 30.4776 8.5943 -950.2178 -759.4169 -286.3032 2.6028 9.4403 -4.7318 0 -873.110311 8.246E-9 3.17E-4 -3.3669896,5.9074588,-2.5404693,3.2585032,0.035328,-0.1896441 C01 [X(C12H13F3N2)] -1.9679418 1.2090869 0.0152069 @ -0.000593355 0.001452437 -0.000012484 0.000067946 0.000217992 -0.000203363 0.000071610 0.000239254 0.000199267 -0.000522312 -0.000128342 -0.000002319 -0.000321238 0.000064082 -0.000014084 0.000317889 0.000061972 -0.000006003 -0.000094582 0.000034908 -0.000002595 0.000221703 -0.000053274 -0.000009900 -0.000039185 -0.000014071 -0.000016548 -0.000066087 0.000068458 0.000022884 -0.000001934 -0.000100745 0.000020466 0.000043139 0.000287177 0.000019767 0.000119227 -0.000126212 0.000000985 -0.000033580 0.000215637 0.000016272 0.000012029 -0.000123247 -0.000002623 0.000002079 0.000090806 0.000015268 0.000927349 -0.002166848 0.000014136 0.000028908 -0.000011474 0.000002773 -0.000035524 0.000042364 -0.000014424 -0.000031858 0.000042159 0.000015822 0.000021341 0.000056247 -0.000004965 -0.000044232 -0.000087607 0.000003538 0.000055077 -0.000041465 0.000019708 0.000065920 -0.000043225 -0.000035694 0.000005885 0.000046410 0.000007037 -0.000073264 0.000012992 0.000001437 0.000004308 0.000039428 -0.000012500 -0.000101172 0.000023555 0.000005516 -0.000004129 -0.000042762 -0.000001965 -0.000001956 -0.000056612 -0.000025412 229.13700959999989 AuxInfo=1/0/N:15,16,13,14,10,11,7,9,6,8,12,17,1,2,3,4,5/E:(13,14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:30FFFNN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s8;s7;s9s10;s4s5;s7;s9;s10;s11;s1s2s3s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000198654 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.13700959999989 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,7,9,6,8,12,17,1,2,3,4,5/E:(13,14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:30FFFNN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s8;s7;s9s10;s4s5;s7;s9;s10;s11;s1s2s3s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12094.inp" -scrdir="/scratch/" chk=000198654-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 000198654 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 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 (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| 0.002170 0.000317 0.148155 0.031671 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.419573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.7259226623 196 460 196 63 63 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 0 229.13700959999989 AuxInfo=1/0/N:15,16,13,14,10,11,7,9,6,8,12,17,1,2,3,4,5/E:(13,14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:30FFFNN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s8;s7;s9s10;s4s5;s7;s9;s10;s11;s1s2s3s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278066 0.000000 2.278342 2.262074 0.000000 3.710078 2.998395 2.994961 0.000000 2.840141 3.508991 3.512030 2.288678 0.000000 4.643686 4.247350 4.246216 1.402408 2.335510 0.000000 6.049367 5.459444 5.457797 2.565126 3.687359 1.414755 0.000000 4.207608 4.451688 4.453550 2.247105 1.412409 1.429443 2.509139 0.000000 5.379532 5.810022 5.813221 3.602661 2.552645 2.478017 2.944914 1.420064 0.000000 6.889513 6.586519 6.586721 3.761491 4.213529 2.395393 1.420301 2.819487 2.508468 0.000000 6.605993 6.729068 6.731300 4.156451 3.772717 2.785880 2.507093 2.412689 1.416647 1.452304 0.000000 2.411583 2.415526 2.415357 1.399104 1.339721 2.247465 3.642444 2.175126 3.566798 4.571180 4.537868 0.000000 6.780667 5.765673 5.761689 3.071424 4.835493 2.519832 1.519442 3.868813 4.461063 2.623858 3.943451 4.416697 0.000000 5.568821 6.466360 6.471406 4.762330 3.046452 3.855749 4.460619 2.531531 1.516769 3.927269 2.595466 4.329479 5.974761 0.000000 8.391303 7.958460 7.958154 5.108777 5.734255 3.816814 2.562618 4.337918 3.862894 1.520729 2.538585 6.043111 3.109569 5.132371 0.000000 7.918006 8.182130 8.185146 5.676416 5.084313 4.306377 3.875632 3.818251 2.539783 2.555234 1.521254 5.985918 5.178926 3.026346 2.873679 0.000000 1.394283 1.431180 1.431250 2.507841 2.520384 3.665010 5.009945 3.632395 4.985350 6.032912 6.019020 1.487437 5.551538 5.551791 7.481587 7.450640 0.000000 4.152354 2.965770 2.959009 1.018978 3.259274 2.174565 2.958839 3.242101 4.555113 4.316597 4.951423 2.163478 2.939470 5.768604 5.501452 6.467700 2.796374 0.000000 6.664953 5.695067 5.323557 3.055613 4.990158 2.831251 2.178142 4.197828 4.941722 3.344555 4.568988 4.405871 1.108224 6.419671 3.870209 5.842888 5.389480 2.731926 0.000000 6.664491 5.325803 5.687345 3.054521 4.989348 2.830765 2.178042 4.197379 4.941398 3.344572 4.568833 4.404736 1.108222 6.419299 3.870694 5.842940 5.387670 2.730748 1.784936 0.000000 7.861894 6.844744 6.841203 4.157855 5.796778 3.461359 2.200294 4.702725 5.047063 2.800368 4.244366 5.480904 1.099320 6.555062 2.698838 5.238749 6.647269 4.028643 1.773911 1.773935 0.000000 4.704988 5.865794 5.872809 4.618123 2.539066 4.013393 4.912647 2.585012 2.153595 4.660839 3.477261 3.878780 6.375935 1.101306 5.994931 4.105621 4.901527 5.635637 6.725781 6.724336 7.092303 0.000000 6.236179 7.303019 7.026521 5.462968 3.803546 4.514085 4.991078 3.271538 2.183227 4.313737 2.944278 5.062272 6.491737 1.106111 5.366485 3.025332 6.261630 6.451664 6.849213 7.077674 6.993604 1.787431 0.000000 6.242321 7.025370 7.311041 5.466268 3.807943 4.516316 4.991639 3.274391 2.183515 4.312364 2.941885 5.066525 6.492402 1.106061 5.363919 3.020056 6.266041 6.454932 7.078672 6.850646 6.993237 1.787546 1.781034 0.000000 8.918969 8.689804 8.456333 5.764088 6.219640 4.456251 3.299188 4.827554 4.187389 2.180496 2.837276 6.622834 3.874459 5.306564 1.106813 2.801053 8.070076 6.195298 4.427821 4.771948 3.430112 6.231799 5.310477 5.596426 0.000000 8.737717 8.060192 8.058185 5.219375 6.248524 4.094209 2.694102 4.913650 4.698203 2.197725 3.485248 6.334861 2.649395 6.066725 1.099574 3.970786 7.696883 5.409892 3.385757 3.387210 1.911306 6.851742 6.347108 6.345554 1.777597 0.000000 8.919223 8.454066 8.688324 5.763311 6.219826 4.455934 3.298477 4.827975 4.188447 2.180514 2.838439 6.622397 3.872826 5.308041 1.106801 2.803327 8.069108 6.194168 4.770190 4.426406 3.427875 6.232025 5.602104 5.309308 1.772485 1.777581 0.000000 7.884792 8.411058 8.415998 6.136315 5.126632 4.846922 4.686243 4.049537 2.637670 3.486421 2.183199 6.204082 6.085879 2.517379 3.968873 1.100150 7.608745 7.017299 6.707417 6.706551 6.248421 3.613033 2.349431 2.340312 3.856071 5.063275 3.856932 0.000000 8.570060 8.864572 8.637495 6.187761 5.754017 4.813806 4.219925 4.469374 3.281468 2.870239 2.186958 6.589783 5.382497 3.787938 2.821974 1.107266 8.055280 6.917492 5.932125 6.193978 5.305577 4.847456 3.519373 3.938667 2.324270 3.872310 2.926789 1.780020 0.000000 8.573096 8.635489 8.867039 6.188110 5.756394 4.814013 4.218384 4.471209 3.283856 2.867844 2.187020 6.591252 5.379914 3.792003 2.817031 1.107192 8.056568 6.917293 6.191104 5.930518 5.301744 4.850317 3.947811 3.520253 2.918246 3.868055 2.321680 1.780119 1.774301 0.000000 C12H13F3N2 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 0 229.13700959999989 AuxInfo=1/0/N:15,16,13,14,10,11,7,9,6,8,12,17,1,2,3,4,5/E:(13,14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:30FFFNN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s8;s7;s9s10;s4s5;s7;s9;s10;s11;s1s2s3s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8804668 0.2682144 0.2152140 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= 8256 NPrTT= 42591 LenC2= 7416 LenP2D= 24555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.83D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -872.748553616549 -872.706202805569 0.042350810981 -873.042824491003 -0.336621685435 -873.062734676889 -0.019910185885 -873.103916901083 -0.041182224194 -873.109651826628 -0.005734925546 -873.110200345091 -0.000548518462 -873.110257801284 -0.000057456193 -873.110263976865 -0.000006175581 -873.110314033156 -0.000050056291 -873.110314379240 -0.000000346084 -873.110314275787 0.000000103453 -873.110314422464 -0.000000146677 -873.110314429425 -0.000000006962 -873.110314429950 -0.000000000524 -873.110314429982 -0.000000000032 -873.110314429992 -0.000000000010 -873.110314429977 0.000000000015 -873.110314430 18 8.690656988967e+02 -4.491827686041e+03 1.526925750052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 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= 9.01D-15 1.08D-09 XBig12= 4.64D+02 1.64D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 1.46D+02 2.65D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 6.33D-01 1.06D-01. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 3.17D-04 2.63D-03. 64 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 4.39D-08 2.20D-05. 13 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 6.87D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 2.54D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.411 -3.242 160.125 -0.019 -0.012 82.067 387.908 -9.702 312.502 -0.060 -0.026 138.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1680.700S Fri Nov 3 10:21:39 2017 -24.31217 -24.30507 -24.30500 -14.07533 -14.01484 -10.16334 -9.99597 -9.95539 -9.93640 -9.92911 -9.92594 -9.92001 -9.91733 -9.91142 -9.90043 -9.89516 -9.88762 -1.19224 -1.11991 -1.10897 -0.95984 -0.83075 -0.79366 -0.73223 -0.72651 -0.68735 -0.65815 -0.65034 -0.61256 -0.60121 -0.57765 -0.55793 -0.54820 -0.51976 -0.51433 -0.50186 -0.46390 -0.45045 -0.44008 -0.42030 -0.39558 -0.39260 -0.38907 -0.38507 -0.38337 -0.37867 -0.36958 -0.36801 -0.36306 -0.36067 -0.35869 -0.35267 -0.35013 -0.34656 -0.33918 -0.33057 -0.31138 -0.30776 -0.28966 -0.28262 -0.24028 -0.21397 -0.20135 -0.07801 -0.02823 -0.01437 0.01224 0.04166 0.04285 0.07275 0.08243 0.08730 0.09426 0.09822 0.10525 0.11375 0.12745 0.12754 0.13106 0.13519 0.14853 0.15245 0.15832 0.16749 0.17165 0.18749 0.18992 0.19595 0.20870 0.21600 0.22376 0.23106 0.23555 0.24010 0.26278 0.26754 0.27520 0.27640 0.28449 0.29559 0.29919 0.30093 0.31036 0.31099 0.32288 0.34002 0.35296 0.35827 0.36191 0.36831 0.37582 0.39370 0.40188 0.40643 0.40842 0.41512 0.42498 0.43611 0.44662 0.46210 0.46606 0.46838 0.48649 0.51249 0.52161 0.53545 0.54164 0.54713 0.60047 0.60609 0.61148 0.63721 0.64892 0.70133 0.70315 0.73144 0.75330 0.77175 0.78232 0.81066 0.84375 0.84768 0.86982 0.89146 0.89514 0.90714 0.94113 0.94634 0.94729 0.96762 0.98918 0.99565 1.02447 1.03890 1.05161 1.05343 1.07328 1.08735 1.09146 1.09540 1.11914 1.13172 1.14761 1.16651 1.17614 1.18779 1.20654 1.22170 1.25795 1.27109 1.30263 1.32676 1.35531 1.41234 1.44403 1.49972 1.76411 1.86796 2.19976 22.26911 22.38420 22.49626 22.57747 22.58537 22.61870 22.63042 22.64667 22.65942 22.69255 22.73586 22.85808 31.47024 31.54718 52.89290 52.93179 53.06041 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 N N 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 -0.119788 -0.163111 -0.163204 -0.430964 -0.012797 0.152710 0.176156 -0.249933 0.192184 0.208270 0.238013 0.105436 -0.823798 -0.849796 -0.815278 -0.851133 0.229964 0.337217 0.233213 0.233173 0.232998 0.283990 0.230007 0.229766 0.230669 0.221547 0.230721 0.258841 0.227566 0.227362 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 F F F N N C C C C C C C C C C C C -0.119788 -0.163111 -0.163204 -0.093747 -0.012797 0.152710 0.176156 -0.249933 0.192184 0.208270 0.238013 0.105436 -0.124414 -0.106034 -0.132341 -0.137363 0.229964 0.00000 -1.95510968e+00 -1.22978334e+00 -1.00728720e-03 2.11410875e+02 -3.24185733e+00 1.60125430e+02 -1.85683907e-02 -1.15448535e-02 8.20671674e+01 -56.9537 -24.2740 -15.8316 -5.6980 -0.0010 -0.0009 0.0005 4.4456 16.4826 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 -55.7858 -23.9692 -4.0566 61.3293 106.2810 111.0320 119.7384 163.9751 167.0957 197.4745 204.6066 239.2596 247.3095 305.8632 317.0459 338.4784 378.0922 380.5204 387.7296 402.5727 450.0395 470.5805 492.9918 513.5411 549.5383 578.0129 605.0013 624.2016 653.1854 654.1030 657.3006 697.7895 795.6921 831.2574 885.2581 921.4954 952.7060 982.4446 1010.3233 1016.9899 1030.1191 1044.2771 1045.6850 1054.3200 1071.3447 1086.7585 1101.1546 1119.2447 1128.0308 1262.4507 1280.8110 1329.0663 1351.7907 1387.0024 1391.7622 1395.1861 1397.4910 1403.8579 1415.9169 1450.8803 1460.9659 1466.0764 1476.1679 1476.9002 1482.2429 1489.8468 1495.8683 1505.0171 1528.7251 1606.1200 1626.0651 2965.6728 2973.2333 2978.3950 2979.1436 3030.4811 3038.5450 3044.6305 3053.3617 3101.8247 3107.6582 3109.4168 3118.0540 3593.7649 1.0492 8.5115 1.0575 4.9737 6.9505 3.2769 2.5601 1.2885 1.4678 2.0947 2.3975 5.1858 5.4703 5.6222 3.5996 2.7834 3.7220 5.2254 4.1443 5.2456 5.5301 5.6911 11.4341 8.1186 5.7697 1.8828 1.7949 4.0941 4.0284 3.5040 11.8875 9.9214 5.8254 2.5060 2.8964 7.9777 12.0657 1.4233 1.3703 3.9649 1.4573 1.5439 2.4686 1.7144 2.2575 1.8385 4.9561 3.6854 5.3735 2.4465 6.8271 6.1022 5.7598 5.2372 1.4273 1.2631 1.9730 1.3391 1.3850 1.2708 1.0469 1.0951 1.0459 1.1909 1.0451 1.4088 1.0466 3.0137 2.9404 8.1589 7.2252 1.0418 1.0405 1.0400 1.0394 1.0977 1.0965 1.0966 1.0975 1.0978 1.0954 1.0948 1.0905 1.0815 0.0019 0.0029 0.0000 0.0110 0.0463 0.0238 0.0216 0.0204 0.0241 0.0481 0.0591 0.1749 0.1971 0.3099 0.2132 0.1879 0.3135 0.4458 0.3671 0.5009 0.6599 0.7425 1.6373 1.2615 1.0266 0.3706 0.3871 0.9398 1.0126 0.8833 3.0260 2.8462 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