Gaussian 09 GINC-KIMIK2125 CBGUSER 000090384 EM64L-G09RevD.01 16-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 271.29716099999985 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,14,15,16,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/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/rA:25SSSPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s3s13;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30028.inp" -scrdir="/scratch/" chk=000090384.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 000090384 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 32 32 32 31 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 5 14 6 15 7 16 5 6 7 8 9 10 11 17 12 18 13 19 14 20 15 21 16 22 23 24 25 1.7123 1.7124 1.675 1.7123 1.675 1.7122 1.8259 1.8964 1.8963 1.3776 1.3386 1.3385 1.4247 1.0824 1.4248 1.0818 1.4247 1.0821 1.3776 1.0822 1.3775 1.0823 1.3774 1.0823 1.0809 1.0809 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 5 5 6 1 1 4 2 2 4 3 3 4 5 5 11 6 6 12 7 7 13 8 8 14 9 9 15 10 10 16 1 1 11 2 2 12 3 3 13 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 15 16 6 7 7 4 8 8 4 9 9 4 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 11 23 23 12 24 24 13 25 25 91.8029 89.7892 89.7863 105.7392 105.7336 98.4864 123.092 112.0429 124.865 121.0773 116.529 122.3936 121.0769 116.5284 122.3946 112.0513 125.102 122.8172 109.5811 127.2793 123.1118 109.5805 127.031 123.3754 112.0646 124.5865 123.3473 112.0635 124.5856 123.3493 112.066 124.5794 123.3539 112.0384 120.3387 127.6228 112.0372 120.3447 127.618 112.0388 120.3466 127.6145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 5 5 15 15 6 6 16 16 7 7 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 2 2 4 4 3 3 4 4 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 14 14 6 6 15 15 7 7 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 8 11 23 4 9 12 24 4 10 13 25 1 8 1 8 2 9 2 9 3 10 3 10 11 17 11 17 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 1 23 1 23 2 24 2 24 3 25 3 25 -179.916 -0.0042 0.0033 -179.8955 -179.9165 -0.0134 0.0114 -179.8832 -179.9161 -0.0241 0.0207 179.9219 149.8987 -30.0016 46.0896 -133.8107 149.895 -30.0023 -101.0244 79.0783 -150.1132 30.0012 100.8016 -79.084 0.0041 178.0668 179.9139 -2.0233 0.0114 178.1273 179.9131 -1.971 0.0203 -178.6898 179.9107 1.2007 -0.0016 179.5554 -178.1157 1.4412 -0.0022 179.5549 -178.2124 1.3447 -0.0035 -179.7157 178.7633 -0.9488 -0.0016 179.8882 -179.565 0.3248 -0.0074 179.8778 -179.5709 0.3143 -0.0136 -179.9061 179.7026 -0.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 8515 NPrTT= 40829 LenC2= 7471 LenP2D= 22933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.03D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00319 0.00622 0.01430 0.01593 0.01665 0.01933 0.01965 0.01969 0.02000 0.02048 0.02122 0.02162 0.02175 0.02209 0.02255 0.02314 0.02406 0.02680 0.03096 0.04124 0.08878 0.12611 0.14543 0.15327 0.15946 0.15993 0.16000 0.16000 0.16003 0.16007 0.16016 0.16245 0.17595 0.19844 0.20372 0.22087 0.22131 0.22464 0.22735 0.23810 0.24099 0.24269 0.24906 0.25770 0.29851 0.31329 0.33357 0.33527 0.34267 0.35707 0.35716 0.35726 0.35738 0.35747 0.35832 0.35873 0.35885 0.35894 0.37397 0.40730 0.40799 0.42539 0.46323 0.47452 0.47587 0.49375 0.55216 0.55467 RFO step: Lambda=-3.51595306D-07. 1 2 3 0.00161696 0.00000179 0.00000000 0.00000114 0.00000013 0.00000013 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 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 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 3.42290 3.38746 3.42381 3.38684 3.42289 3.38709 3.53354 3.53301 3.53390 2.62717 2.62694 2.62707 2.72737 2.06476 2.72732 2.06490 2.72757 2.06491 2.61964 2.06506 2.61970 2.06506 2.61954 2.06508 2.05769 2.05775 2.05772 1.57828 1.57819 1.57826 1.73450 1.73420 1.73239 2.07642 1.93024 2.27525 2.07639 1.93002 2.27562 2.07676 1.93025 2.27501 1.98826 2.13262 2.16227 1.98844 2.13230 2.16241 1.98822 2.13277 2.16216 1.97953 2.15565 2.14800 1.97940 2.15568 2.14811 1.97939 2.15556 2.14823 1.94833 2.07939 2.25545 1.94864 2.07967 2.25487 1.94852 2.07973 2.25493 3.10603 0.01332 -0.01385 3.13074 3.10655 0.01143 -0.01148 3.13259 3.10865 0.01353 -0.01376 3.13095 -2.90407 0.17746 1.61460 -1.58706 1.63147 -1.56724 -2.88569 0.19878 -2.90663 0.17787 1.61029 -1.58840 -0.00983 3.12209 -3.09529 0.03663 -0.00883 3.12412 -3.09704 0.03590 -0.01029 3.12268 -3.09854 0.03443 -0.00070 -3.14125 -3.13243 0.01021 0.00013 3.14132 -3.13264 0.00855 -0.00015 -3.14117 -3.13295 0.00921 0.01107 -3.13390 -3.13156 0.00666 0.00879 -3.13559 -3.13241 0.00640 0.01070 -3.13440 -3.13146 0.00662 0.00012 0.00003 -0.00004 0.00007 0.00006 0.00009 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00007 0.00005 -0.00009 0.00000 0.00009 0.00004 0.00001 -0.00005 -0.00009 0.00000 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00004 0.00004 -0.00002 -0.00003 0.00005 0.00002 0.00003 0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00021 -0.00007 0.00010 -0.00011 0.00003 0.00007 0.00010 0.00003 0.00008 0.00004 0.00004 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00008 0.00009 0.00021 0.00009 0.00001 -0.00012 -0.00011 -0.00006 0.00015 0.00014 -0.00005 -0.00008 -0.00001 0.00005 -0.00004 0.00002 0.00009 -0.00011 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00007 0.00007 -0.00014 0.00004 0.00012 -0.00016 -0.00039 -0.00012 0.00043 0.00002 0.00003 0.00044 -0.00046 -0.00031 0.00001 -0.00028 0.00034 0.00022 0.00155 0.00123 0.00133 0.00101 -0.00029 -0.00081 -0.00017 -0.00068 -0.00068 -0.00033 -0.00066 -0.00031 -0.00020 0.00009 0.00010 0.00040 -0.00032 -0.00025 0.00016 0.00024 0.00015 0.00014 -0.00018 -0.00020 0.00054 0.00005 0.00024 -0.00025 -0.00003 0.00031 -0.00010 0.00023 0.00011 -0.00010 0.00012 -0.00008 -0.00062 -0.00016 -0.00013 0.00033 0.00037 0.00020 0.00004 -0.00013 -0.00032 -0.00019 -0.00012 0.00002 0.00059 0.00014 -0.00013 0.00041 0.00028 0.00053 0.00004 -0.00025 -0.00038 -0.00016 -0.00012 -0.00014 0.00001 -0.00002 -0.00014 0.00001 0.00000 0.00003 -0.00005 0.00000 -0.00004 0.00001 -0.00012 0.00003 0.00000 -0.00002 -0.00001 -0.00016 -0.00009 -0.00013 -0.00026 -0.00076 -0.00009 -0.00062 0.00000 0.00066 0.00026 0.00008 -0.00034 -0.00061 0.00004 0.00057 0.00004 -0.00017 0.00013 0.00006 -0.00036 0.00030 0.00007 -0.00002 -0.00005 0.00005 -0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00009 -0.00009 0.00000 0.00008 -0.00013 0.00005 -0.00008 -0.00036 0.00045 -0.00005 -0.00049 0.00055 0.00013 -0.00041 0.00052 0.00035 0.00063 0.00051 -0.00058 -0.00007 -0.00060 -0.00060 0.00073 0.00000 0.00003 0.00066 0.00033 0.00095 0.00065 0.00082 -0.00020 -0.00003 -0.00180 -0.00182 -0.00136 -0.00138 0.00020 0.00067 -0.00036 0.00010 -0.00033 -0.00035 -0.00049 -0.00051 0.00034 0.00026 0.00038 0.00030 0.00021 0.00019 -0.00027 -0.00029 -0.00012 -0.00033 -0.00009 -0.00031 0.00022 0.00011 0.00030 0.00018 -0.00051 -0.00031 -0.00050 -0.00030 0.00051 -0.00007 0.00073 0.00015 -0.00068 0.00013 -0.00057 0.00025 0.00053 0.00018 0.00009 0.00034 0.00038 0.00042 0.00007 -0.00018 -0.00027 -0.00013 -0.00004 -0.00009 0.00004 -0.00001 -0.00010 0.00000 0.00002 0.00004 -0.00005 0.00001 -0.00002 0.00002 -0.00007 0.00003 0.00001 -0.00001 0.00000 -0.00015 -0.00010 -0.00011 -0.00034 -0.00066 0.00012 -0.00053 0.00001 0.00054 0.00016 0.00002 -0.00019 -0.00047 -0.00001 0.00049 0.00003 -0.00012 0.00010 0.00008 -0.00027 0.00019 0.00009 -0.00007 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00008 0.00002 0.00008 -0.00013 0.00006 -0.00002 -0.00029 0.00031 -0.00002 -0.00037 0.00039 -0.00026 -0.00053 0.00095 0.00036 0.00065 0.00095 -0.00104 -0.00037 -0.00059 -0.00088 0.00107 0.00023 0.00158 0.00188 0.00166 0.00196 0.00036 0.00001 -0.00037 -0.00072 -0.00248 -0.00215 -0.00202 -0.00169 0.00000 0.00076 -0.00026 0.00050 -0.00065 -0.00060 -0.00032 -0.00027 0.00049 0.00040 0.00020 0.00011 0.00075 0.00024 -0.00003 -0.00054 -0.00015 -0.00003 -0.00020 -0.00008 0.00033 0.00001 0.00042 0.00010 -0.00114 -0.00047 -0.00063 0.00003 0.00088 0.00013 0.00076 0.00001 -0.00100 -0.00006 -0.00069 0.00026 3.42343 3.38764 3.42390 3.38718 3.42328 3.38751 3.53362 3.53284 3.53363 2.62704 2.62690 2.62697 2.72741 2.06475 2.72722 2.06490 2.72760 2.06494 2.61960 2.06507 2.61968 2.06508 2.61946 2.06511 2.05770 2.05774 2.05772 1.57814 1.57809 1.57815 1.73416 1.73354 1.73251 2.07588 1.93024 2.27579 2.07654 1.93003 2.27543 2.07629 1.93025 2.27551 1.98829 2.13249 2.16237 1.98852 2.13203 2.16260 1.98830 2.13271 2.16214 1.97958 2.15562 2.14798 1.97940 2.15569 2.14810 1.97945 2.15548 2.14825 1.94841 2.07926 2.25551 1.94862 2.07938 2.25518 1.94851 2.07936 2.25532 3.10576 0.01279 -0.01290 3.13110 3.10721 0.01237 -0.01251 3.13222 3.10806 0.01266 -0.01269 3.13118 -2.90248 0.17934 1.61627 -1.58510 1.63183 -1.56723 -2.88606 0.19806 -2.90911 0.17572 1.60826 -1.59009 -0.00983 3.12285 -3.09555 0.03713 -0.00948 3.12352 -3.09737 0.03563 -0.00980 3.12308 -3.09834 0.03454 0.00005 -3.14101 -3.13246 0.00967 -0.00001 3.14129 -3.13284 0.00847 0.00018 -3.14116 -3.13253 0.00932 0.00993 -3.13437 -3.13219 0.00669 0.00967 -3.13546 -3.13164 0.00641 0.00970 -3.13446 -3.13215 0.00688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000031 0.005427 0.001617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.360205e-07 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 1 1 2 2 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 5 14 6 15 7 16 5 6 7 8 9 10 11 17 12 18 13 19 14 20 15 21 16 22 23 24 25 1.8113 1.7926 1.8118 1.7922 1.8113 1.7924 1.8699 1.8696 1.8701 1.3902 1.3901 1.3902 1.4433 1.0926 1.4432 1.0927 1.4434 1.0927 1.3863 1.0928 1.3863 1.0928 1.3862 1.0928 1.0889 1.0889 1.0889 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 5 5 6 1 1 4 2 2 4 3 3 4 5 5 11 6 6 12 7 7 13 8 8 14 9 9 15 10 10 16 1 1 11 2 2 12 3 3 13 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 15 16 6 7 7 4 8 8 4 9 9 4 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 11 23 23 12 24 24 13 25 25 90.4291 90.4238 90.4276 99.3793 99.3625 99.2588 118.9699 110.5944 130.3621 118.9681 110.5817 130.3836 118.9894 110.5954 130.3486 113.9187 122.1898 123.889 113.9292 122.172 123.8967 113.9164 122.199 123.8826 113.4189 123.5095 123.0715 113.411 123.5111 123.0778 113.4107 123.5048 123.0845 111.6313 119.1404 129.228 111.6488 119.1565 129.1946 111.6421 119.1595 129.1981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 5 5 15 15 6 6 16 16 7 7 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 2 2 4 4 3 3 4 4 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 14 14 6 6 15 15 7 7 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 8 11 23 4 9 12 24 4 10 13 25 1 8 1 8 2 9 2 9 3 10 3 10 11 17 11 17 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 1 23 1 23 2 24 2 24 3 25 3 177.9624 0.7633 -0.7935 179.3779 177.9923 0.6547 -0.6575 179.4842 178.1126 0.7755 -0.7884 179.3902 -166.3907 10.1677 92.51 -90.9316 93.4764 -89.7963 -165.338 11.3893 -166.5376 10.1911 92.2628 -91.0086 -0.5632 178.8824 -177.3469 2.0988 -0.5058 178.9988 -177.4475 2.057 -0.5896 178.9163 -177.533 1.9729 -0.04 -179.9803 -179.4749 0.5849 0.0075 179.9846 -179.4872 0.4898 -0.0086 -179.9757 -179.505 0.5279 0.6342 -179.5592 -179.4253 0.3814 0.5035 -179.6561 -179.4736 0.3667 0.6132 -179.5881 -179.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 271.29716099999985 AuxInfo=1/0/N:11,12,13,8,9,10,14,15,16,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/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/rA:25SSSPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s3s13;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.073594 0.000000 4.900109 4.537403 0.000000 3.111310 3.111421 3.111408 0.000000 1.712344 4.484649 4.485629 1.825917 0.000000 4.543968 1.674958 3.978815 1.896373 2.967952 0.000000 3.533212 3.981376 1.674998 1.896328 2.967807 2.872924 0.000000 2.569187 4.752875 5.723375 2.847421 1.377650 3.289262 4.153105 0.000000 4.752948 2.569101 4.825339 2.847467 3.254285 1.338618 3.516188 3.192334 0.000000 3.483266 4.828026 2.569037 2.847345 3.254058 3.516179 1.338506 4.292481 3.679805 0.000000 2.569067 6.169445 6.737570 4.084699 2.324129 4.671274 5.142979 1.424731 4.410888 5.038387 0.000000 6.169584 2.569002 5.761286 4.084836 4.637095 2.258399 4.685197 4.410925 1.424802 4.859393 5.589031 0.000000 4.627605 5.762711 2.568861 4.084652 4.637582 4.683468 2.258243 5.708281 4.857269 1.424733 6.379572 5.862653 0.000000 1.712364 6.842581 6.476001 4.259191 2.459433 5.272597 4.969300 2.324238 5.155940 4.754439 1.377562 6.468300 5.959557 0.000000 6.842669 1.712344 5.707804 4.259334 5.226287 2.390922 4.950014 5.155957 2.324251 5.428126 6.468263 1.377523 6.341588 7.324381 0.000000 5.317237 5.708142 1.712249 4.259183 5.227213 4.947250 2.390819 6.420450 5.424897 2.324142 7.238333 6.340065 1.377419 6.827153 6.534355 0.000000 3.618953 4.230850 6.102324 3.105156 2.187358 2.969098 4.588371 1.082422 2.773667 4.834001 2.207504 3.758861 6.253679 3.342736 4.452793 6.904601 0.000000 4.225894 3.617142 5.087169 3.099826 2.946936 2.171728 3.581136 2.768880 1.081790 3.399401 3.755010 2.210049 4.628421 4.448586 3.343713 5.441329 2.578789 0.000000 3.124501 5.092288 3.616513 3.095365 2.938472 3.583071 2.169599 3.733158 3.403764 1.082109 4.310712 4.636597 2.212937 4.081088 5.449724 3.345367 4.317511 2.826304 0.000000 3.611685 6.814329 7.769183 5.042403 3.351661 5.392382 6.154583 2.225165 4.973527 6.000732 1.082170 5.985194 7.334848 2.169734 6.924668 8.246154 2.625819 4.295407 5.198968 0.000000 6.814561 3.611791 6.652093 5.042662 5.368037 3.289577 5.531268 4.973623 2.225358 5.502722 5.985238 1.082331 6.442388 6.924757 2.169855 7.046311 4.298321 2.630256 5.140152 6.235189 0.000000 5.185434 6.654536 3.611641 5.042401 5.368024 5.530262 3.289364 6.335509 5.501424 2.225204 6.849654 6.443672 1.082298 6.365509 7.049269 2.169778 6.912922 5.131511 2.634353 7.743746 6.881054 0.000000 2.443396 7.919255 7.295402 5.282387 3.512652 6.337623 5.842691 3.369752 6.171461 5.510458 2.209936 7.467525 6.594131 1.080858 8.372307 7.511321 4.344623 5.397412 4.807292 2.632706 7.859790 6.880935 0.000000 7.919430 2.443507 6.536483 5.282628 6.291589 3.445768 5.929887 6.171584 3.369829 6.417735 7.467590 2.209922 7.238035 8.372402 1.080934 7.355508 5.401317 4.346231 6.469462 7.859814 2.632762 7.918399 9.417543 0.000000 6.302895 6.536301 2.443412 5.282469 6.292691 5.926620 3.445650 7.499137 6.413849 3.369668 8.297790 7.235684 2.209762 7.834473 7.354766 1.080898 7.980924 6.459897 4.348308 9.307718 7.914362 2.632633 8.470131 8.100213 0.000000 0.4058019 0.3457947 0.2181203 -9.92726 -9.92464 -9.92381 -9.92323 -9.92112 -9.90970 -9.90835 -9.90832 -9.90631 -9.90498 -9.90374 -7.73112 -7.72920 -7.72869 -6.33820 -5.75246 -5.75086 -5.75002 -5.74708 -5.74514 -5.74466 -5.74283 -5.74083 -5.74040 -4.55578 -4.55557 -4.54763 -0.84703 -0.84291 -0.83673 -0.70227 -0.69224 -0.69015 -0.68679 -0.66367 -0.66227 -0.58564 -0.52155 -0.51859 -0.51197 -0.50211 -0.49588 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12508 -88.12397 -88.12263 -76.36061 -9.93307 -9.92726 -9.92464 -9.92381 -9.92323 -9.92112 -9.90970 -9.90835 -9.90832 -9.90631 -9.90498 -9.90374 -7.73112 -7.72920 -7.72869 -6.33820 -5.75246 -5.75086 -5.75002 -5.74708 -5.74514 -5.74466 -5.74283 -5.74083 -5.74040 -4.55578 -4.55557 -4.54763 -0.84703 -0.84291 -0.83673 -0.70227 -0.69224 -0.69015 -0.68679 -0.66367 -0.66227 -0.58564 -0.52155 -0.51859 -0.51197 -0.50211 -0.49588 -0.48606 -0.46942 -0.46734 -0.42164 -0.37578 -0.37189 -0.36978 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0.45043 0.88698 0.86422 0.90375 0.15989 0.06217 0.01971 1.17432 0.81412 0.75619 0.44755 0.87622 0.87300 0.90345 0.16529 0.05127 0.01187 1.17438 0.81421 0.75784 0.44611 0.90219 0.91215 0.81342 0.08313 0.03331 0.22882 1.17438 0.81417 0.75762 0.45689 0.84875 0.86326 0.91554 0.06959 0.14317 0.14788 1.17438 0.81418 0.75835 0.45327 0.84198 0.86726 0.91773 0.09002 0.11840 0.14708 1.17432 0.81420 0.75917 0.60964 0.90585 0.90628 0.84308 0.18315 0.08452 0.27844 1.17432 0.81420 0.75969 0.60823 0.92158 0.88316 0.85085 0.24298 0.23240 0.07527 1.17432 0.81420 0.75976 0.60657 0.91214 0.89419 0.84913 0.24758 0.23082 0.07245 0.51504 0.19144 0.51484 0.19410 0.51516 0.20620 0.51575 0.23049 0.51643 0.22922 0.51636 0.23051 0.51020 0.21600 0.51078 0.21658 0.51093 0.21725 -0.2973 0.5852 -2.7244 2.8024 -112.0511 -111.9388 -123.4297 -0.4487 3.5773 -0.2045 3.7554 3.8677 -7.6232 -0.4487 3.5773 -0.2045 -58.9617 31.5677 -90.4374 25.3800 10.4489 -34.3242 -4.7203 8.6851 -42.3973 1.1623 -3108.6087 -2851.7144 -707.3742 -27.8504 17.8017 -98.7930 14.6498 -87.8059 13.9400 -876.5809 -713.0947 -578.4293 -2.7343 -37.2365 -20.5810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.29716099999985 AuxInfo=1/0/N:11,12,13,8,9,10,14,15,16,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/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/rA:25SSSPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s3s13;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497173 0.000000 5.486571 5.468599 0.000000 3.171470 3.171614 3.171951 0.000000 1.811319 3.947715 4.573299 1.869871 0.000000 4.572710 1.811805 3.929463 1.869591 2.851532 0.000000 3.934840 4.568386 1.811317 1.870061 2.851537 2.849132 0.000000 2.642948 4.102865 5.533856 2.965843 1.390240 3.183243 3.747324 0.000000 5.524917 2.643079 4.086674 2.965725 3.737167 1.390117 3.182436 3.738374 0.000000 4.083344 5.534547 2.642919 2.965815 3.182770 3.745235 1.390183 3.753867 3.748350 0.000000 2.639521 5.376177 6.701866 4.204627 2.375455 4.615081 4.895667 1.443262 5.148904 4.673736 0.000000 6.696347 2.639525 5.351453 4.204494 4.890169 2.375475 4.612580 4.665060 1.443238 5.160417 6.003057 0.000000 5.356317 6.696528 2.639472 4.204841 4.615108 4.891506 2.375467 5.164950 4.668185 1.443369 6.012986 6.005359 0.000000 1.792566 6.078724 6.797328 4.382409 2.557890 5.281255 5.067981 2.365395 6.012945 4.881744 1.386256 7.013362 6.169149 0.000000 6.800448 1.792237 6.047129 4.382078 5.072141 2.557888 5.276867 4.888964 2.365294 6.024574 6.176408 1.386287 7.014169 7.138128 0.000000 6.062068 6.783626 1.792370 4.382580 5.281461 5.062201 2.557718 6.026308 4.879802 2.365328 7.021747 6.161055 1.386199 7.132392 7.118492 0.000000 3.697869 3.641403 5.622357 3.222586 2.178308 2.785855 3.920433 1.092624 3.039133 3.945842 2.243968 3.775145 5.289421 3.395035 4.076593 6.109800 0.000000 5.605496 3.698074 3.637205 3.222418 3.901197 2.178076 2.787976 3.916326 1.092698 3.047318 5.258620 2.244088 3.780128 6.084066 3.395071 4.075026 3.293983 0.000000 3.619617 5.631156 3.697960 3.222547 2.784965 3.920314 2.178416 3.057306 3.937455 1.092702 3.785143 5.285799 2.244067 4.067663 6.114174 3.395020 3.327793 3.307142 0.000000 3.695176 5.958165 7.607914 5.170922 3.402116 5.320648 5.797253 2.240227 5.681663 5.457654 1.092784 6.363838 6.734310 2.183844 6.545284 7.820962 2.655811 5.785361 4.493052 0.000000 7.599021 3.695150 5.934709 5.170808 5.788321 3.402109 5.318699 5.443107 2.240222 5.693467 6.717432 1.092784 6.366744 7.806799 2.183936 6.530094 4.476237 2.655973 5.812564 6.965368 0.000000 5.936096 7.604947 3.695158 5.171055 5.320479 5.793292 3.402107 5.699271 5.450140 2.240285 6.375091 6.725739 1.092794 6.536637 7.814628 2.183933 5.819436 4.482911 2.655789 6.985080 6.974580 0.000000 2.509964 7.107487 7.716815 5.403046 3.617854 6.365511 6.029621 3.422587 7.096243 5.759214 2.239771 8.082201 6.961243 1.088884 8.185791 7.964254 4.411354 7.141215 4.916599 2.672174 8.858661 7.233142 0.000000 7.723018 2.509872 7.072209 5.402894 6.036756 3.618004 6.360543 5.771179 3.422404 7.108549 6.974279 2.239521 8.082565 7.974959 1.088912 8.163208 4.930641 4.411257 7.173898 7.248709 2.671818 8.866979 8.992191 0.000000 7.090879 7.700013 2.510019 5.403398 6.365849 6.023325 3.617780 7.109680 5.757936 3.422444 8.090854 6.952216 2.239458 8.179985 7.947372 1.088897 7.167138 4.926761 4.411199 8.873418 7.226152 2.671885 8.981073 8.960135 0.000000 0.3516741 0.3501167 0.2095364 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= 200 200 200 200 200 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8515 NPrTT= 40829 LenC2= 7409 LenP2D= 22675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.21D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1996.46064179299 -1996.44466036763 0.015981425355 -1996.95557782690 -0.510917459265 -1996.95908069111 -0.003502864215 -1997.02776095268 -0.068680261572 -1997.02951992959 -0.001758976906 -1997.03010888474 -0.000588955147 -1997.03014533187 -0.000036447134 -1997.03015172684 -0.000006394973 -1997.03016095023 -0.000009223385 -1997.03016094607 0.000000004155 -1997.03016103557 -0.000000089500 -1997.03016122371 -0.000000188139 -1997.03016124336 -0.000000019648 -1997.03016124396 -0.000000000602 -1997.03016124400 -0.000000000041 -1997.03016124409 -0.000000000084 -1997.03016124405 0.000000000038 -1997.03016124 18 1.992230596777e+03 -7.730664140291e+03 2.236971351463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283790. IVT= 153840 IEndB= 153840 NGot= 4160749568 MDV= 3915162639 LenX= 3915162639 LenY= 3915118098 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16981805e-01 2.30239427e-01 -1.07186472e+00 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 16 16 16 15 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003325020 -0.055309673 0.010315009 0.035999561 0.007200302 0.053353276 0.035552686 -0.011147122 0.052654950 0.029158311 -0.003747096 0.029970943 0.038734433 0.023701630 -0.005653316 -0.066161721 -0.071934011 0.024709245 -0.058607868 0.076005319 0.027740445 -0.007912649 0.012548136 -0.001246827 0.001521073 0.022186736 -0.042667737 -0.001704046 -0.020723183 -0.042287371 -0.006619449 0.005224437 -0.001087763 0.001834621 0.009497612 -0.013131722 0.000675046 -0.009469357 -0.013665475 -0.032013784 0.010982200 -0.013946009 0.016841208 0.029716690 -0.024307768 0.014723963 -0.030161288 -0.024950974 0.004914077 0.003833343 -0.000201816 -0.005191642 -0.003738495 -0.000285148 -0.004809894 0.003753017 -0.000566281 -0.003773630 0.004869884 -0.002245251 0.000293506 0.003714345 -0.005640869 -0.000025031 -0.003711911 -0.005678392 -0.004169107 -0.002874243 -0.000695082 0.003884095 0.003149622 -0.000178074 0.003531221 -0.003566894 -0.000307993 0.076005319 0.024787018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1997.08135836886 -1997.08141272677 -0.000054357918 -1997.08141107961 0.000001647162 -1997.08141353087 -0.000002451255 -1997.08141368207 -0.000000151202 -1997.08141371138 -0.000000029308 -1997.08141371213 -0.000000000751 -1997.08141371258 -0.000000000452 -1997.08141371256 0.000000000023 -1997.08141371253 0.000000000031 -1997.08141371 10 1.990571384840e+03 -7.649225042818e+03 2.197348529079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283790. IVT= 153840 IEndB= 153840 NGot= 4160749568 MDV= 3915162639 LenX= 3915162639 LenY= 3915118098 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 0.74107 1.22731 0.97816 1.00724 1.09751 0.85245 1.79054 1.80285 1.80173 0.21147 0.20978 0.20990 0.60569 0.76088 0.74727 0.30242 0.70184 0.66299 0.74107 1.22731 0.97816 1.00725 1.09753 0.85262 1.80318 1.79219 1.79975 0.20993 0.21125 0.20998 0.76218 0.62651 0.72507 0.73682 0.35057 0.57992 0.74107 1.22731 0.97816 1.00724 1.09750 0.85245 1.79828 1.79710 1.79975 0.21036 0.21071 0.21008 0.70409 0.68642 0.72340 0.54143 0.53258 0.59316 0.74244 1.22694 0.95945 1.02068 1.00035 0.81330 1.82524 1.82520 1.83810 0.16748 0.16749 0.16334 0.49797 0.49749 0.66711 0.08289 0.08118 0.57367 1.17450 0.81397 0.73429 0.76165 0.85712 0.84407 0.85525 0.12939 0.23837 0.21416 1.17450 0.81397 0.73434 0.76174 0.86753 0.81712 0.87169 0.28141 0.14707 0.15382 1.17450 0.81397 0.73438 0.76138 0.80471 0.86902 0.88256 0.18253 0.20974 0.18883 1.17442 0.81413 0.75809 0.48173 0.90517 0.85555 0.84597 -0.03675 0.16813 0.11622 1.17442 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0.000042285 -0.000206580 0.000006860 -0.000069645 -0.000003878 0.000056556 0.000092504 -0.000005722 0.000015061 -0.000030115 0.000036436 0.000004365 0.000063134 -0.000025410 -0.000094443 -0.000062194 0.000012850 -0.000028882 0.000020628 0.000052970 0.000013416 -0.000016726 -0.000013484 0.000101659 0.000018785 -0.000004319 0.000041808 -0.000127267 -0.000077550 -0.000106226 -0.000084593 0.000004147 -0.000027124 -0.000018144 0.000018318 -0.000011739 0.000032132 -0.000012369 0.000001205 -0.000006673 -0.000000171 -0.000003308 -0.000009915 0.000012703 0.000002287 -0.000001312 -0.000001770 0.000002423 -0.000009017 -0.000005086 0.000005278 0.000015319 -0.000022339 0.000003585 0.000019758 0.000020601 0.000006633 0.000035969 271.29716099999985 AuxInfo=1/0/N:11,12,13,8,9,10,14,15,16,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/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/rA:25SSSPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s3s13;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000090384 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.29716099999985 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,14,15,16,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/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/rA:25SSSPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s3s13;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31328.inp" -scrdir="/scratch/" chk=000090384-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 000090384 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 32 32 32 31 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000208 0.000067 0.021158 0.008849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.433319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.2236657128 210 468 210 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 25 25 25 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 0 271.29716099999985 AuxInfo=1/0/N:11,12,13,8,9,10,14,15,16,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/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/rA:25SSSPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s3s13;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497172 0.000000 5.486570 5.468599 0.000000 3.171470 3.171614 3.171950 0.000000 1.811319 3.947715 4.573298 1.869871 0.000000 4.572709 1.811805 3.929463 1.869591 2.851531 0.000000 3.934840 4.568387 1.811316 1.870062 2.851537 2.849132 0.000000 2.642948 4.102864 5.533856 2.965844 1.390240 3.183242 3.747325 0.000000 5.524916 2.643080 4.086674 2.965725 3.737167 1.390118 3.182436 3.738373 0.000000 4.083344 5.534547 2.642919 2.965815 3.182770 3.745235 1.390184 3.753867 3.748350 0.000000 2.639521 5.376177 6.701866 4.204628 2.375455 4.615081 4.895667 1.443263 5.148905 4.673736 0.000000 6.696347 2.639525 5.351452 4.204494 4.890168 2.375475 4.612580 4.665060 1.443238 5.160417 6.003057 0.000000 5.356317 6.696529 2.639472 4.204841 4.615108 4.891506 2.375468 5.164950 4.668184 1.443369 6.012986 6.005359 0.000000 1.792566 6.078724 6.797328 4.382409 2.557890 5.281255 5.067982 2.365396 6.012945 4.881745 1.386256 7.013362 6.169149 0.000000 6.800448 1.792238 6.047129 4.382078 5.072141 2.557888 5.276868 4.888964 2.365295 6.024574 6.176409 1.386287 7.014169 7.138129 0.000000 6.062069 6.783627 1.792371 4.382580 5.281461 5.062201 2.557719 6.026309 4.879802 2.365328 7.021748 6.161056 1.386200 7.132393 7.118492 0.000000 3.697868 3.641403 5.622357 3.222587 2.178308 2.785855 3.920433 1.092623 3.039133 3.945841 2.243968 3.775145 5.289421 3.395035 4.076594 6.109801 0.000000 5.605496 3.698074 3.637206 3.222418 3.901197 2.178076 2.787977 3.916326 1.092697 3.047318 5.258620 2.244087 3.780127 6.084066 3.395071 4.075027 3.293983 0.000000 3.619617 5.631156 3.697960 3.222547 2.784964 3.920314 2.178417 3.057306 3.937454 1.092702 3.785143 5.285799 2.244067 4.067663 6.114174 3.395020 3.327793 3.307142 0.000000 3.695176 5.958165 7.607915 5.170923 3.402116 5.320648 5.797254 2.240228 5.681663 5.457655 1.092784 6.363838 6.734311 2.183845 6.545284 7.820963 2.655812 5.785361 4.493052 0.000000 7.599022 3.695151 5.934709 5.170809 5.788321 3.402110 5.318700 5.443107 2.240223 5.693467 6.717433 1.092784 6.366744 7.806799 2.183936 6.530095 4.476238 2.655973 5.812564 6.965368 0.000000 5.936097 7.604947 3.695158 5.171055 5.320479 5.793292 3.402107 5.699271 5.450140 2.240285 6.375091 6.725739 1.092794 6.536637 7.814628 2.183934 5.819436 4.482911 2.655789 6.985081 6.974580 0.000000 2.509964 7.107487 7.716815 5.403047 3.617854 6.365511 6.029622 3.422588 7.096243 5.759214 2.239771 8.082201 6.961244 1.088884 8.185791 7.964254 4.411354 7.141215 4.916599 2.672174 8.858661 7.233142 0.000000 7.723018 2.509872 7.072208 5.402893 6.036756 3.618003 6.360543 5.771178 3.422404 7.108549 6.974279 2.239520 8.082565 7.974959 1.088912 8.163208 4.930642 4.411257 7.173898 7.248709 2.671818 8.866979 8.992191 0.000000 7.090879 7.700014 2.510020 5.403398 6.365849 6.023326 3.617780 7.109680 5.757936 3.422445 8.090855 6.952216 2.239458 8.179985 7.947372 1.088896 7.167138 4.926762 4.411199 8.873419 7.226153 2.671885 8.981074 8.960135 0.000000 C12H9PS3 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 0 271.29716099999985 AuxInfo=1/0/N:11,12,13,8,9,10,14,15,16,5,6,7,4,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)/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/rA:25SSSPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s3s13;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3516741 0.3501167 0.2095364 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= 8515 NPrTT= 40829 LenC2= 7409 LenP2D= 22675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.21D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1996.55852195501 -1996.47929486638 0.079227088633 -1997.02113904457 -0.541844178196 -1997.00569975741 0.015439287165 -1997.07224060143 -0.066540844024 -1997.07997085896 -0.007730257529 -1997.08109204816 -0.001121189201 -1997.08112135006 -0.000029301897 -1997.08140599479 -0.000284644731 -1997.08140556073 0.000000434055 -1997.08140622204 -0.000000661310 -1997.08140635108 -0.000000129039 -1997.08140646916 -0.000000118076 -1997.08140647183 -0.000000002667 -1997.08140647276 -0.000000000938 -1997.08140647278 -0.000000000020 -1997.08140647279 -0.000000000002 -1997.08140647 17 1.990571372014e+03 -7.649224747247e+03 2.197348303047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284130. IVT= 154180 IEndB= 154180 NGot= 4160749568 MDV= 3915162299 LenX= 3915162299 LenY= 3915117758 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= 22155 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137654. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.27D-14 1.28D-09 XBig12= 4.21D+02 9.65D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.27D-14 1.28D-09 XBig12= 1.09D+02 1.63D+00. 75 vectors produced by pass 2 Test12= 1.27D-14 1.28D-09 XBig12= 1.56D+00 1.08D-01. 75 vectors produced by pass 3 Test12= 1.27D-14 1.28D-09 XBig12= 3.59D-03 6.03D-03. 66 vectors produced by pass 4 Test12= 1.27D-14 1.28D-09 XBig12= 1.57D-06 1.38D-04. 14 vectors produced by pass 5 Test12= 1.27D-14 1.28D-09 XBig12= 1.14D-10 8.85D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.28D-09 XBig12= 1.44D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.074 -0.245 212.402 -0.239 0.091 154.275 398.438 -0.981 396.780 -0.933 0.378 371.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1110.400S 2017-06-16T20:46:08.000+02:00 -88.12210 -88.12206 -88.12194 -76.37432 -9.94067 -9.94065 -9.94057 -9.93529 -9.93525 -9.93511 -9.91751 -9.91747 -9.91735 -9.91644 -9.91638 -9.91627 -7.72352 -7.72348 -7.72336 -6.35095 -5.74545 -5.74542 -5.74530 -5.74048 -5.74045 -5.74032 -5.73531 -5.73527 -5.73514 -4.56834 -4.56833 -4.56088 -0.81259 -0.80664 -0.80656 -0.69910 -0.67629 -0.67608 -0.67601 -0.65697 -0.65691 -0.59214 -0.51283 -0.51278 -0.51147 -0.49702 -0.49692 -0.47627 -0.46149 -0.46141 -0.41996 -0.37339 -0.37336 -0.37107 -0.36109 -0.36100 -0.35728 -0.34238 -0.34226 -0.33617 -0.32794 -0.32785 -0.31129 -0.30771 -0.30769 -0.24911 -0.23488 -0.23131 -0.23114 -0.22037 -0.22014 -0.19668 -0.06722 -0.06700 -0.05442 -0.00471 -0.00462 -0.00390 0.00931 0.00944 0.01072 0.02075 0.03454 0.03522 0.07359 0.07362 0.09640 0.11897 0.12668 0.12683 0.13223 0.13234 0.14092 0.15370 0.15399 0.16715 0.21526 0.21583 0.21596 0.25315 0.25330 0.25406 0.28840 0.28857 0.28954 0.29397 0.29540 0.29558 0.31410 0.31435 0.31470 0.31790 0.34915 0.34935 0.35358 0.36318 0.36338 0.36831 0.36847 0.37175 0.37879 0.39082 0.39532 0.39932 0.39944 0.42214 0.42313 0.43396 0.46336 0.46410 0.47193 0.47317 0.48095 0.49217 0.50336 0.50378 0.52516 0.52573 0.54316 0.57182 0.57805 0.57854 0.59292 0.60265 0.60313 0.63144 0.63173 0.63745 0.65183 0.67152 0.67249 0.71865 0.72397 0.72455 0.82142 0.82769 0.82810 0.85864 0.85949 0.87924 0.87938 0.88253 0.94717 0.94986 0.95086 0.97743 1.01088 1.01141 1.09000 1.13175 1.13177 1.13322 1.23241 1.23312 1.25859 1.36210 1.37934 1.37954 4.69129 4.77255 4.77345 5.08241 5.09330 5.09369 5.10750 5.11582 5.11595 5.21873 5.22376 5.22418 6.59581 7.39887 7.39898 7.41763 22.33477 22.35463 22.35467 22.49079 22.49101 22.51138 22.60609 22.60617 22.60757 22.71393 22.71567 22.71571 167.05644 191.64207 191.65320 191.65338 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 S S S P C C C C C C C C C C C C H H H H H H H H H 0.288951 0.288690 0.288909 0.849507 -0.622645 -0.623220 -0.621596 -0.082693 -0.081806 -0.083608 -0.140892 -0.141028 -0.140717 -0.513075 -0.512914 -0.513065 0.274993 0.275162 0.275262 0.247015 0.247005 0.246972 0.264936 0.264953 0.264903 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 S S S P C C C C C C C C C C C C 0.288951 0.288690 0.288909 0.849507 -0.622645 -0.623220 -0.621596 0.192300 0.193356 0.191655 0.106123 0.105977 0.106255 -0.248138 -0.247961 -0.248162 0.00000 -2.42877820e-03 -4.39757793e-03 1.27038324e+00 2.13074078e+02 -2.45172290e-01 2.12401949e+02 -2.39054588e-01 9.05722305e-02 1.54274735e+02 -6.1385 -0.0026 -0.0010 0.0003 1.0769 5.5584 28.6800 33.6942 43.6514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6212 33.6094 43.6427 53.2333 53.5579 70.2689 172.0111 198.4870 199.7930 222.5312 236.3435 236.7608 404.6746 414.9402 415.5795 483.2568 483.3388 494.2386 566.0555 566.6692 568.4596 610.6723 611.0233 614.7771 683.3656 683.9216 687.1195 699.4707 700.5036 700.8173 811.5073 812.0861 812.2409 840.2893 841.2632 849.1015 914.3293 915.1013 920.6679 926.6461 927.9025 943.0115 1053.7382 1054.7579 1055.9839 1091.6563 1091.8781 1093.6173 1204.6981 1206.5150 1208.5889 1317.5554 1319.3421 1319.6368 1446.8531 1447.8255 1448.1476 1513.4043 1515.1973 1515.8554 3169.4642 3169.7405 3170.3685 3186.3384 3186.6480 3187.3423 3233.8378 3233.9880 3234.3582 7.8055 7.7873 6.4858 6.0335 6.0058 5.6334 8.2063 5.9258 5.9211 7.2262 6.9073 6.9042 8.8616 10.9168 10.9258 6.4593 6.4901 6.9657 3.3230 3.3343 3.3757 10.1929 10.2073 10.4523 7.6535 7.6628 7.6008 1.1783 1.1771 1.1780 4.6428 4.6563 4.6437 1.2536 1.2528 1.2438 1.3794 1.3832 1.3739 5.8984 5.8617 5.2228 1.7461 1.7604 1.7645 1.1145 1.1152 1.1355 1.3980 1.3916 1.3793 2.1534 2.1714 2.1699 8.1263 8.1830 8.1446 5.0590 5.0420 5.0062 1.0896 1.0896 1.0895 1.0974 1.0974 1.0975 1.1004 1.1004 1.1004 0.0038 0.0052 0.0073 0.0101 0.0102 0.0164 0.1431 0.1375 0.1393 0.2108 0.2273 0.2280 0.8550 1.1074 1.1118 0.8888 0.8933 1.0025 0.6273 0.6308 0.6427 2.2396 2.2453 2.3275 2.1058 2.1118 2.1143 0.3397 0.3403 0.3409 1.8014 1.8092 1.8050 0.5215 0.5224 0.5284 0.6794 0.6824 0.6862 2.9841 2.9736 2.7365 1.1423 1.1539 1.1593 0.7825 0.7833 0.8001 1.1954 1.1935 1.1871 2.2025 2.2269 2.2264 10.0229 10.1064 10.0634 6.8270 6.8200 6.7776 6.4489 6.4499 6.4523 6.5646 6.5658 6.5692 6.7803 6.7809 6.7825 0.1758 0.1900 0.0917 0.3842 0.3728 0.3418 0.2130 1.5435 1.5162 2.7585 0.9620 0.9787 0.3450 10.3438 10.5092 28.4588 28.8972 16.9841 3.9299 3.6205 0.7101 1.7459 1.8206 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