Gaussian 09 GINC-KIMIK2073 CBGUSER 000220459 EM64L-G09RevD.01 5-Dec-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 178.12319999999994 0 1 AuxInfo=1/0/N:13,14,8,11,6,12,7,5,10,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s2s3;s1s7;s6s10;s8s9;s3;s1;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20297.inp" -scrdir="/scratch/" chk=000220459.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 000220459 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 13 14 14 14 10 14 9 4 9 13 5 6 7 8 11 15 10 16 12 17 12 11 18 19 20 21 22 23 24 25 1.3813 1.4467 1.2206 1.4133 1.4301 1.4836 1.4224 1.4205 1.4076 1.4512 1.3837 1.0895 1.3944 1.0894 1.3476 1.0929 1.4669 1.4123 1.0874 1.0916 1.1017 1.1124 1.1017 1.0935 1.0935 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 9 3 3 5 4 4 7 4 4 11 5 5 10 5 5 12 2 2 3 1 1 7 6 6 10 8 8 9 3 3 3 20 20 21 1 1 1 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 9 13 13 5 6 6 7 8 8 11 15 15 10 16 16 12 17 17 3 12 12 7 11 11 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 117.7866 122.5524 119.8263 117.6213 118.9949 121.7252 119.2799 119.8032 119.355 120.8418 120.716 120.1581 119.1259 119.4631 120.8221 119.7148 120.7394 117.7219 121.5387 118.5587 125.3478 116.0935 113.1749 125.3906 121.4344 119.3035 119.9221 120.7744 122.2647 123.1839 114.5514 111.1166 109.5272 111.1176 107.5307 109.882 107.5331 110.4821 110.4827 101.5998 112.1325 110.8366 110.8368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 9 9 13 13 4 4 13 13 4 4 4 9 9 9 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 4 4 15 15 5 5 16 16 5 5 17 17 2 2 3 3 1 1 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 4 4 4 4 9 9 9 9 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 7 11 23 24 25 5 6 5 6 2 12 2 12 20 21 22 20 21 22 7 8 7 8 11 15 11 15 10 16 10 16 12 17 12 17 10 18 10 18 1 11 1 11 9 19 9 19 8 19 8 19 6 18 6 18 179.9932 -0.0092 62.3399 -62.3299 -179.9952 0.0058 -179.9931 -179.9983 0.0028 179.99 -0.0053 -0.006 179.9987 -61.3763 179.9662 61.3052 118.6197 -0.0377 -118.6987 179.9998 -0.002 -0.0013 179.9969 179.9996 0.0013 0.0007 -179.9976 0.0008 179.9993 -179.9973 0.0012 -0.002 179.9986 179.9961 -0.0032 0.0003 -179.9987 179.9986 -0.0003 179.9979 0.0002 -0.0007 -179.9983 0.0025 -179.9981 -179.9982 0.0012 -179.9939 0.0067 0.0011 -179.9984 -179.9981 0.0008 -0.0007 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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= 5671 NPrTT= 29247 LenC2= 5247 LenP2D= 18176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.17D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00585 0.01074 0.01099 0.01247 0.01358 0.01620 0.01690 0.01765 0.01939 0.01954 0.01995 0.01997 0.01999 0.02062 0.02070 0.02097 0.02161 0.02289 0.07136 0.07630 0.09887 0.10611 0.14333 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16051 0.16077 0.16688 0.21548 0.22401 0.23421 0.24246 0.24611 0.24795 0.25000 0.25012 0.26779 0.30643 0.31256 0.32575 0.33497 0.33504 0.33839 0.34339 0.34413 0.34482 0.34579 0.34659 0.34873 0.34975 0.35208 0.37024 0.38302 0.39117 0.39843 0.40631 0.42948 0.43430 0.44342 0.45852 0.48872 0.50896 0.54528 0.76669 RFO step: Lambda=-3.54019299D-06. 1 2 0.00128740 0.00000079 0.00000058 0.00000008 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 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 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 2.65483 2.76710 2.40619 2.66173 2.70785 2.78902 2.72010 2.68389 2.67673 2.73670 2.66049 2.06509 2.65914 2.06958 2.59658 2.07189 2.77078 2.68768 2.06745 2.06613 2.08814 2.07979 2.08814 2.09375 2.09375 2.07820 2.05173 2.14959 2.09424 2.03936 2.08755 2.12577 2.06986 2.09175 2.06596 2.12547 2.11085 2.10261 2.06973 2.10967 2.09700 2.07652 2.11000 2.07060 2.10258 2.11098 2.15580 2.01641 2.02123 2.17698 2.08498 2.09926 2.07386 2.11006 2.13686 2.13628 2.01005 1.93506 1.86797 1.93505 1.90919 1.90680 1.90923 1.94478 1.94478 1.83327 1.91327 1.91306 1.91307 3.14155 -0.00005 1.07159 -1.07150 -3.14155 0.00009 -3.14150 -3.14153 0.00006 -3.14151 -0.00013 0.00011 3.14148 -1.06069 3.14151 1.06049 2.08088 -0.00010 -2.08112 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00003 0.00001 -3.14157 0.00001 -3.14159 -3.14159 0.00000 -0.00002 3.14156 3.14158 -0.00002 0.00000 -3.14158 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00003 3.14158 3.14157 -0.00001 3.14147 -0.00013 0.00010 -3.14150 3.14159 -0.00001 -0.00001 3.14158 -0.00027 0.00000 0.00042 0.00061 -0.00055 -0.00004 -0.00005 0.00020 0.00020 0.00007 0.00009 -0.00008 0.00011 -0.00013 0.00010 -0.00002 -0.00007 -0.00053 0.00001 -0.00012 -0.00005 -0.00003 -0.00005 -0.00015 -0.00015 0.00000 -0.00030 0.00009 0.00005 -0.00014 -0.00012 0.00030 -0.00018 -0.00005 -0.00006 0.00011 0.00021 -0.00010 -0.00011 0.00000 0.00005 -0.00005 0.00003 -0.00007 0.00004 0.00011 -0.00014 0.00003 0.00018 -0.00033 0.00015 -0.00014 0.00016 -0.00002 0.00003 -0.00001 -0.00002 -0.00010 -0.00010 -0.00010 0.00007 0.00015 0.00007 -0.00001 -0.00001 0.00012 -0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00011 0.00101 0.00115 -0.00179 0.00008 0.00005 0.00038 0.00034 0.00003 0.00013 -0.00022 0.00011 -0.00035 0.00022 -0.00009 -0.00072 -0.00131 -0.00001 -0.00039 -0.00015 -0.00009 -0.00015 -0.00045 -0.00045 -0.00002 -0.00113 0.00020 0.00019 -0.00039 -0.00038 0.00105 -0.00066 -0.00024 -0.00021 0.00044 0.00099 -0.00031 -0.00068 0.00014 0.00014 -0.00028 0.00012 -0.00009 -0.00003 0.00037 -0.00080 0.00043 0.00048 -0.00101 0.00053 -0.00076 0.00069 0.00007 -0.00015 -0.00014 0.00029 -0.00065 -0.00083 -0.00065 0.00057 0.00102 0.00054 -0.00006 -0.00006 0.00074 -0.00024 -0.00018 -0.00018 0.00002 0.00002 -0.00021 0.00018 -0.00002 -0.00012 -0.00012 -0.00009 -0.00009 -0.00037 0.00028 -0.00041 0.00025 -0.00016 0.00002 0.00024 -0.00013 0.00005 0.00027 0.00000 -0.00005 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00005 0.00009 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00012 0.00007 0.00008 0.00003 0.00040 0.00044 -0.00027 -0.00023 0.00001 0.00001 0.00001 0.00000 -0.00042 -0.00010 0.00096 0.00118 -0.00175 0.00006 0.00004 0.00039 0.00035 0.00005 0.00013 -0.00022 0.00012 -0.00034 0.00022 -0.00008 -0.00067 -0.00130 -0.00001 -0.00038 -0.00015 -0.00009 -0.00015 -0.00045 -0.00045 -0.00002 -0.00114 0.00021 0.00020 -0.00041 -0.00039 0.00105 -0.00066 -0.00023 -0.00020 0.00043 0.00098 -0.00032 -0.00066 0.00013 0.00016 -0.00028 0.00012 -0.00012 0.00000 0.00038 -0.00077 0.00039 0.00051 -0.00104 0.00053 -0.00075 0.00071 0.00004 -0.00013 -0.00013 0.00026 -0.00064 -0.00083 -0.00064 0.00055 0.00104 0.00052 -0.00005 -0.00006 0.00074 -0.00023 -0.00019 -0.00019 0.00002 0.00002 -0.00020 0.00017 -0.00002 -0.00012 -0.00012 -0.00009 -0.00009 -0.00038 0.00028 -0.00041 0.00025 -0.00018 0.00002 0.00026 -0.00015 0.00005 0.00029 0.00000 -0.00005 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00005 0.00009 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00012 0.00007 0.00008 0.00003 0.00040 0.00044 -0.00027 -0.00023 0.00001 0.00001 0.00001 0.00000 2.65441 2.76700 2.40715 2.66291 2.70610 2.78908 2.72014 2.68428 2.67708 2.73674 2.66062 2.06487 2.65926 2.06924 2.59679 2.07181 2.77011 2.68638 2.06744 2.06574 2.08799 2.07970 2.08799 2.09331 2.09331 2.07818 2.05059 2.14981 2.09444 2.03894 2.08717 2.12682 2.06920 2.09152 2.06576 2.12590 2.11184 2.10228 2.06907 2.10980 2.09715 2.07624 2.11012 2.07048 2.10258 2.11135 2.15503 2.01680 2.02173 2.17594 2.08551 2.09850 2.07458 2.11011 2.13672 2.13615 2.01031 1.93442 1.86714 1.93441 1.90974 1.90783 1.90975 1.94472 1.94473 1.83401 1.91304 1.91288 1.91288 3.14158 -0.00003 1.07139 -1.07133 -3.14157 -0.00003 3.14156 3.14157 -0.00003 3.14130 0.00014 -0.00030 -3.14146 -1.06087 3.14154 1.06075 2.08072 -0.00005 -2.08084 3.14158 -0.00006 -0.00001 3.14154 -3.14157 0.00002 0.00002 -3.14158 0.00000 3.14158 -3.14155 0.00003 0.00003 -3.14153 3.14157 0.00001 -0.00001 3.14159 3.14158 0.00000 3.14159 0.00001 0.00000 -3.14157 0.00009 -3.14153 -3.14153 0.00003 -3.14132 0.00031 -0.00017 3.14145 -3.14158 0.00000 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000611 0.000130 0.005707 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.102382e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 13 14 14 14 10 14 9 4 9 13 5 6 7 8 11 15 10 16 12 17 12 11 18 19 20 21 22 23 24 25 1.4049 1.4643 1.2733 1.4085 1.4329 1.4759 1.4394 1.4203 1.4165 1.4482 1.4079 1.0928 1.4072 1.0952 1.374 1.0964 1.4662 1.4223 1.094 1.0933 1.105 1.1006 1.105 1.108 1.108 1.0997 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 10 4 4 9 3 3 5 4 4 7 4 4 11 5 5 10 5 5 12 2 2 3 1 1 7 6 6 10 8 8 9 3 3 3 20 20 21 1 1 1 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 9 13 13 5 6 6 7 8 8 11 15 15 10 16 16 12 17 17 3 12 12 7 11 11 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 117.5556 123.1626 119.991 116.8465 119.608 121.7975 118.5945 119.8484 118.3709 121.7807 120.943 120.4704 118.5866 120.8751 120.149 118.9759 120.8941 118.6367 120.4692 120.95 123.5184 115.5316 115.8078 124.7317 119.4605 120.2785 118.8237 120.8978 122.4328 122.4 115.1672 110.871 107.0267 110.8703 109.3887 109.2513 109.391 111.4276 111.4277 105.0384 109.622 109.6105 109.6107 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 10 10 10 9 9 13 13 4 4 13 13 4 4 4 9 9 9 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 4 4 15 15 5 5 16 16 5 5 17 17 2 2 3 3 1 1 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 14 14 14 4 4 4 4 9 9 9 9 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 7 11 23 24 25 5 6 5 6 2 12 2 12 20 21 22 20 21 22 7 8 7 8 11 15 11 15 10 16 10 16 12 17 12 17 10 18 10 18 1 11 1 11 9 19 9 19 8 19 8 19 6 18 6 179.9978 -0.0026 61.3974 -61.3922 -179.9976 0.0053 180.0052 180.0038 0.0037 180.0047 -0.0077 0.0061 -180.0063 -60.773 179.9955 60.7617 119.2256 -0.0058 -119.2397 179.9992 -0.0006 -0.0007 179.9995 -179.9995 0.0017 0.0004 -179.9984 0.0004 180.0003 -179.9998 0.0001 -0.0011 -180.0016 179.9991 -0.0014 0.0003 180.0005 179.9991 -0.0006 179.9999 0.0003 -0.0001 -179.9997 -0.0016 -180.0008 -180.0012 -0.0003 -180.0069 -0.0077 0.0058 180.005 -180.0001 -0.0004 -0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:13,14,8,11,6,12,7,5,10,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s2s3;s1s7;s6s10;s8s9;s3;s1;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.623147 0.000000 5.588584 2.281266 0.000000 4.176932 3.580257 1.413259 0.000000 3.625718 4.091771 2.443212 1.422383 0.000000 3.713565 4.756453 2.475194 1.420536 2.453058 0.000000 2.316957 5.499262 3.730851 2.448437 1.407627 2.816809 0.000000 4.801940 3.595176 2.819013 2.480554 1.451249 3.777640 2.486386 0.000000 6.427728 1.220634 1.430103 2.493491 2.872492 3.795969 4.280119 2.465441 0.000000 1.381278 6.290387 4.213561 2.800515 2.420056 2.412903 1.394413 3.755460 5.112672 0.000000 2.482380 5.991693 3.736232 2.437294 2.823406 1.383670 2.448098 4.274519 4.930781 1.412324 0.000000 6.017642 2.390271 2.458098 2.838523 2.433429 4.258633 3.713693 1.347641 1.466866 4.853413 5.085890 0.000000 6.501322 2.712347 1.483637 2.506835 3.804781 2.899233 4.955266 4.302353 2.492744 5.130966 4.282860 3.816002 0.000000 1.446736 8.651387 6.482181 5.088666 4.837938 4.258437 3.653238 6.124614 7.499109 2.421601 2.876536 7.269335 7.156789 0.000000 4.610643 4.901767 2.723488 2.181742 3.443628 1.089500 3.906277 4.658747 4.150501 3.399125 2.137535 4.913698 2.542627 4.916357 0.000000 2.499053 6.139296 4.616970 3.442636 2.177080 3.905996 1.089414 2.727553 4.927575 2.153413 3.429549 4.069142 5.931644 3.944672 4.995390 0.000000 4.874311 4.514663 3.911292 3.454097 2.185421 4.635617 2.692099 1.092870 3.466909 4.080571 4.889121 2.133369 5.394825 6.286650 5.594763 2.474629 0.000000 2.775278 6.896651 4.616436 3.422379 3.910751 2.144265 3.432092 5.361871 5.896902 2.179105 1.087352 6.149040 4.911088 2.583733 2.456377 4.324171 5.959323 0.000000 6.947850 2.626623 3.418422 3.928124 3.448048 5.348606 4.630939 2.148975 2.161936 5.852113 6.163356 1.091608 4.650719 8.249974 5.977040 4.813877 2.516825 7.231990 0.000000 6.508813 3.461352 2.143032 2.833084 4.167476 2.894926 5.179088 4.817400 3.221646 5.181986 4.208452 4.455629 1.101681 7.038371 2.354445 6.189828 5.886741 4.704358 5.316599 0.000000 7.532540 2.214064 2.131182 3.423238 4.574393 3.994448 5.837501 4.775000 2.527973 6.153556 5.376950 3.988885 1.112406 8.244682 3.643257 6.747131 5.851430 6.023449 4.612970 1.785900 0.000000 6.508026 3.462229 2.143038 2.832611 4.167149 2.894016 5.178565 4.817417 3.222139 5.181218 4.207517 4.455968 1.101673 7.037409 2.353356 6.189388 5.886738 4.703321 5.317103 1.803579 1.785921 0.000000 2.096634 8.694739 6.491448 5.147705 5.069924 4.192673 4.018714 6.402829 7.583250 2.738163 2.867252 7.472731 7.041220 1.093485 4.723634 4.433563 6.655833 2.391799 8.479987 6.756422 8.135921 6.993418 0.000000 2.096640 8.694697 6.491359 5.147619 5.069819 4.192630 4.018611 6.402722 7.583173 2.738101 2.867239 7.472643 7.041141 1.093484 4.723626 4.433459 6.655714 2.391884 8.479903 6.994424 8.135700 6.755402 1.814492 0.000000 1.984769 9.549912 7.438768 6.029812 5.603353 5.304729 4.298835 6.779885 8.370149 3.259633 3.932787 8.002342 8.194116 1.098661 6.003946 4.333020 6.785082 3.681039 8.927835 8.093871 9.270115 8.092938 1.804835 1.804836 0.000000 1.8065690 0.4031046 0.3309912 -9.95700 -9.95331 -9.92793 -9.92573 -9.92333 -9.91811 -9.91671 -9.91125 -9.90848 -0.98463 -0.96791 -0.87519 -0.79017 -0.75080 -0.70158 -0.68484 -0.65513 -0.63675 -0.58649 -0.56199 -0.55276 -0.50046 -0.49285 -0.45936 -0.44313 -0.42772 -0.42202 -0.41988 -0.41013 -0.39962 -0.38308 -0.37142 -0.36370 -0.35872 -0.35223 -0.34834 -0.33059 -0.31767 -0.30481 -0.28656 -0.28124 -0.24361 -0.21915 -0.20489 -0.17832 -0.08205 -0.03101 -0.02063 0.04529 0.05434 0.07010 0.08286 0.09464 0.10767 0.11507 0.12215 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7.067782 1.107967 4.729860 4.525995 6.771302 2.386846 8.570169 6.762997 8.146479 6.999945 0.000000 2.134742 8.824768 6.539650 5.206899 5.140432 4.227205 4.090404 6.482305 7.655562 2.780299 2.883356 7.561398 7.067693 1.107967 4.729821 4.525959 6.771246 2.386839 8.570110 7.000027 8.146375 6.762743 1.810985 0.000000 2.046754 9.739333 7.537260 6.136443 5.730382 5.369793 4.428842 6.929754 8.504812 3.329070 3.967669 8.163318 8.260949 1.099736 6.035493 4.496393 6.979313 3.684513 9.093413 8.135366 9.319469 8.135185 1.804136 1.804138 0.000000 1.8079411 0.3921491 0.3236089 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= 159 159 159 159 159 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 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= 5671 NPrTT= 29247 LenC2= 5239 LenP2D= 18113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.27D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.914355411748 -629.829191038524 0.085164373223 -630.071926678731 -0.242735640206 -630.125844295206 -0.053917616475 -630.152688263744 -0.026843968538 -630.156725096842 -0.004036833098 -630.157021866040 -0.000296769198 -630.157045965743 -0.000024099703 -630.157050610380 -0.000004644637 -630.156991726572 0.000058883808 -630.156991525994 0.000000200577 -630.156991932967 -0.000000406972 -630.156991949941 -0.000000016975 -630.156991971246 -0.000000021305 -630.156991973278 -0.000000002032 -630.156991973316 -0.000000000038 -630.156991973342 -0.000000000027 -630.156991973 17 6.276740054394e+02 -3.158733237683e+03 1.056261841016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91400185e+00 -7.05706286e-01 4.86685218e-06 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007053382 0.006696209 0.000000312 0.074037961 -0.010718613 -0.000006963 -0.010025799 -0.004798365 -0.000007322 0.008945147 -0.011384754 -0.000001787 0.001449913 0.011926225 0.000000558 0.018820566 -0.004007328 -0.000002950 0.009067748 -0.001981354 -0.000001436 -0.022913654 0.001882311 0.000001574 -0.056286745 0.006313991 0.000012164 -0.001743298 0.005899276 0.000002398 -0.013448495 0.003270516 0.000001496 0.022932907 -0.003693770 -0.000007634 0.008707277 0.002154765 -0.000003497 -0.005610547 0.013611345 0.000004309 0.000837363 -0.001945904 0.000000648 -0.001601809 0.002501448 0.000000092 0.000061806 0.002525250 0.000001605 -0.002805073 -0.003375685 -0.000000038 0.000742974 0.001265182 -0.000000060 -0.002912986 -0.000479874 0.001284339 -0.007739287 0.005931792 0.000007969 -0.002914292 -0.000475851 -0.001283488 -0.002375551 -0.007502420 0.005436245 -0.002375339 -0.007500630 -0.005438370 -0.005797405 -0.006113763 -0.000000161 0.074037961 0.012563815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.165624288438 -630.165641910886 -0.000017622448 -630.165542664456 0.000099246430 -630.165676419079 -0.000133754623 -630.165681260411 -0.000004841331 -630.165681365878 -0.000000105467 -630.165681375321 -0.000000009444 -630.165681376036 -0.000000000715 -630.165681376094 -0.000000000058 -630.165681376102 -0.000000000009 -630.165681376100 0.000000000002 -630.165681376 11 6.271227540355e+02 -3.143205045479e+03 1.048771996229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799747 -18.726562 -14.055294 -9.997603 -9.973243 -9.963159 -9.958799 -9.932742 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0.719194 0.738435 0.773117 0.779383 0.794944 0.796134 0.852348 0.855961 0.878942 0.895566 0.934718 0.943318 0.956737 0.979893 0.993745 1.005978 1.033381 1.037864 1.047907 1.071202 1.073728 1.113747 1.141415 1.158187 1.177223 1.189936 1.220862 1.278868 1.340890 1.394692 1.446710 1.503512 1.715398 1.786713 22.253118 22.443427 22.504172 22.519022 22.558256 22.559525 22.578960 22.670575 22.712057 22.730231 22.774465 31.517964 41.551588 41.581431 29.116538 29.117623 22.045596 15.957260 15.956551 15.954757 15.958343 15.953525 15.956741 15.954231 15.954542 15.954157 15.954110 15.953281 2.536581 2.333031 2.133740 1.619294 1.564916 1.696021 1.730507 1.564195 1.658759 1.554262 1.797938 1.433772 1.415258 1.499748 1.481679 1.450233 1.444035 1.089792 1.134533 1.418311 1.256743 1.349992 1.523835 1.614452 1.018838 1.339370 1.259944 2.065810 1.562409 1.533895 2.083386 1.179319 1.717336 1.440708 2.388505 1.882976 1.548879 1.683539 1.702669 1.909281 1.923414 1.450111 1.206245 1.357070 1.305069 1.239920 1.877827 1.210869 1.541628 1.353740 1.810517 1.192548 1.567252 1.064838 2.020076 1.674853 1.342046 1.171041 1.248157 1.226474 1.139030 1.547900 1.795123 1.303899 1.426989 1.989808 1.657310 1.811553 1.335154 2.074066 2.010192 1.444219 2.181148 1.962240 1.378570 1.564105 1.509515 1.468992 2.082711 2.485548 2.079623 2.042847 1.516898 1.823230 2.082200 1.415732 1.531654 2.482934 2.231594 2.320159 1.517117 2.896926 2.406935 2.093086 2.264813 3.438075 1.954895 2.985140 2.284067 2.320228 2.236370 2.392713 2.377895 2.773272 2.400020 2.630523 2.865017 2.913237 2.691218 2.870908 2.899203 2.711301 2.864223 2.930354 2.833308 2.814717 2.500499 2.805670 2.841901 2.768066 2.540521 2.788951 2.953748 2.800532 2.835312 2.692063 2.763337 2.803572 2.873364 2.859677 3.024246 3.956792 5.228902 5.373124 57.409837 57.408238 57.390826 57.403984 57.400038 57.397215 57.400478 57.403024 57.400640 57.392794 57.382022 80.071666 105.841417 105.842856 6.271227540355D+02 PT601.200S Tue Dec 5 20:53:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C H H H H H H H H H H H -0.261037 -0.248357 -0.222837 0.217726 0.393479 -0.324273 -0.558918 -0.249631 0.116818 0.327901 -0.380008 -0.308620 -0.672430 -0.539044 0.253436 0.262959 0.242924 0.249614 0.249369 0.235225 0.290439 0.235190 0.222068 0.222070 0.245938 0.00000 -9.96316 -9.95880 -9.93274 -9.92868 -9.92831 -9.92420 -9.92226 -9.91625 -9.91603 -0.97542 -0.94354 -0.87619 -0.78913 -0.74857 -0.70014 -0.68370 -0.65688 -0.63916 -0.58781 -0.56682 -0.55249 -0.50087 -0.49283 -0.45976 -0.44385 -0.42320 -0.42308 -0.41903 -0.40960 -0.40058 -0.38215 -0.37233 -0.36458 -0.36188 -0.35278 -0.34151 -0.33079 -0.32000 -0.30180 -0.28909 -0.28140 -0.24423 -0.21854 -0.20207 -0.18304 -0.08883 -0.03613 -0.02775 0.03551 0.04439 0.06962 0.07924 0.09086 0.10467 0.11327 0.11491 0.12771 0.13773 0.14303 0.15369 0.16041 0.16280 0.17062 0.17466 0.18420 0.19099 0.20962 0.21672 0.21743 0.22506 0.23985 0.25730 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79975 -18.72656 -14.05529 -9.99760 -9.97324 -9.96316 -9.95880 -9.93274 -9.92868 -9.92831 -9.92420 -9.92226 -9.91625 -9.91603 -0.97542 -0.94354 -0.87619 -0.78913 -0.74857 -0.70014 -0.68370 -0.65688 -0.63916 -0.58781 -0.56682 -0.55249 -0.50087 -0.49283 -0.45976 -0.44385 -0.42320 -0.42308 -0.41903 -0.40960 -0.40058 -0.38215 -0.37233 -0.36458 -0.36188 -0.35278 -0.34151 -0.33079 -0.32000 -0.30180 -0.28909 -0.28140 -0.24423 -0.21854 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0.18947 -0.00102 -1.20396 -0.96090 -0.56576 -0.08274 -0.26523 -0.28136 -0.25936 0.24824 -0.37746 -0.10244 -0.00020 0.24432 -0.87209 -1.77622 0.00184 -1.36056 -0.29370 -0.21580 -0.37024 -0.22642 1.60170 -0.36171 -0.75658 -0.13420 0.13196 0.00228 -0.00529 -0.35315 -0.03940 -0.02069 -0.11691 0.01535 0.03806 -0.00443 0.02148 -0.02155 -0.04231 -0.05134 -0.05791 0.00500 -0.00937 0.00251 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 1.13233 0.85937 0.94502 0.90202 0.96123 1.15121 1.31710 0.16358 0.35251 0.48164 1.13252 0.85919 0.97118 0.86481 1.03818 1.29431 1.04356 0.24282 0.43813 0.39778 1.15922 0.83099 0.82424 0.72989 0.96679 0.96782 1.13730 0.06447 0.10106 0.42636 1.17433 0.81391 0.75861 0.35657 0.83068 0.93968 0.81733 -0.00649 -0.10110 0.19651 1.17430 0.81392 0.75340 0.41766 0.92668 0.90025 0.79964 -0.14450 -0.26274 0.21986 1.17432 0.81405 0.74620 0.54844 0.90934 0.93418 0.78995 0.01828 0.13096 0.26711 1.17431 0.81401 0.74584 0.58766 0.91178 0.93814 0.78651 0.12922 0.20739 0.24839 1.17441 0.81400 0.75895 0.52362 0.93281 0.93857 0.73420 0.00233 0.14283 0.23952 1.17452 0.81406 0.79009 0.24301 0.84365 0.89118 0.76180 0.05971 0.12550 0.17694 1.17444 0.81401 0.77232 0.32133 0.77717 0.94220 0.81970 -0.05409 -0.09304 0.20355 1.17433 0.81407 0.74617 0.55756 0.93018 0.91178 0.78825 0.08233 0.08796 0.27651 1.17438 0.81409 0.75440 0.54632 0.94613 0.90432 0.76780 0.03781 0.10551 0.24321 1.17421 0.81436 0.73205 0.71946 0.98208 0.76920 0.94869 0.24051 0.08709 0.19711 1.17435 0.81432 0.74826 0.68750 0.81945 0.85161 0.96389 0.14259 0.14688 0.18640 0.51647 0.23246 0.51054 0.23191 0.51421 0.24340 0.51512 0.23993 0.50972 0.24054 0.51036 0.25567 0.50049 0.20803 0.51036 0.25567 0.51169 0.26789 0.51169 0.26789 0.51272 0.23960 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 O O N C C C C C C C C C C C H H H H H H H H H H H -0.266021 -0.282472 -0.208123 0.219977 0.401524 -0.332832 -0.543247 -0.261259 0.119538 0.322412 -0.369141 -0.293960 -0.664751 -0.535255 0.251070 0.257550 0.242388 0.244943 0.249737 0.233969 0.291477 0.233969 0.220413 0.220413 0.247684 0.00000 -2.06123729e+00 -7.29652162e-01 2.01927981e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2391 -1.8546 0.0005 5.5577 -90.5464 -68.9416 -85.2105 6.4278 0.0015 0.0004 -8.9802 12.6246 -3.6443 6.4278 0.0015 0.0004 -170.1386 15.6639 -0.0060 18.1047 -19.0846 0.0203 4.9722 1.6650 -0.0030 0.0044 -3366.9595 -763.0986 -101.8417 129.7566 0.2345 8.3207 -0.0280 0.2198 -0.0367 -645.7073 -577.4085 -168.7701 -0.0258 0.0643 -1.3072 0 -630.1656814 2.072E-9 1.987E-4 -6.6765857,9.3860684,-2.7094826,4.7788841,0.0011138,0.0002739 C01 [X(C11H11N1O2)] -2.0612373 -0.7296522 0.0002019 @ 0.000198728 -0.000109966 -0.000000584 0.000429385 -0.000015209 0.000010126 0.000907097 0.000444624 0.000006936 -0.000271641 -0.000039192 0.000001481 0.000078655 -0.000052084 0.000000691 -0.000188287 0.000194159 0.000000488 -0.000094826 0.000206190 0.000000015 0.000074216 0.000057690 -0.000000342 -0.000806107 -0.000413884 -0.000027063 0.000035508 -0.000339794 0.000000132 -0.000440765 0.000194074 -0.000000355 0.000239141 -0.000023796 0.000008631 0.000019644 -0.000282218 0.000002856 0.000122523 -0.000141597 0.000000511 -0.000026942 0.000073260 -0.000000367 -0.000003716 -0.000130887 0.000000015 -0.000036549 -0.000035277 -0.000000848 -0.000075753 0.000056534 -0.000000075 -0.000076272 -0.000092579 0.000000361 0.000016243 0.000119518 0.000022343 -0.000033135 0.000073186 -0.000001482 0.000018416 0.000119206 -0.000023275 -0.000023537 0.000098776 -0.000125130 -0.000023595 0.000098833 0.000124948 -0.000038429 -0.000059568 -0.000000011 178.12319999999994 AuxInfo=1/0/N:13,14,8,11,6,12,7,5,10,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s2s3;s1s7;s6s10;s8s9;s3;s1;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000220459 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:13,14,8,11,6,12,7,5,10,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s2s3;s1s7;s6s10;s8s9;s3;s1;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20687.inp" -scrdir="/scratch/" chk=000220459-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 000220459 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000900 0.000200 0.003085 0.001000 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.294389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.1446285499 162 380 162 50 50 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 0 178.12319999999994 AuxInfo=1/0/N:13,14,8,11,6,12,7,5,10,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s2s3;s1s7;s6s10;s8s9;s3;s1;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.778782 0.000000 5.665109 2.356117 0.000000 4.257555 3.650704 1.408529 0.000000 3.700196 4.177104 2.461555 1.439414 0.000000 3.770725 4.827805 2.471688 1.420253 2.458840 0.000000 2.382236 5.593356 3.753050 2.471400 1.416464 2.824201 0.000000 4.884036 3.657945 2.823906 2.479973 1.448199 3.773305 2.502875 0.000000 6.525716 1.273301 1.432932 2.499072 2.903993 3.799966 4.320368 2.489749 0.000000 1.404874 6.414125 4.263638 2.855270 2.456042 2.454406 1.407157 3.790163 5.175805 0.000000 2.504647 6.087070 3.756756 2.460789 2.833633 1.407871 2.443670 4.281560 4.959857 1.422258 0.000000 6.120512 2.415168 2.452398 2.839032 2.455347 4.258943 3.753392 1.374049 1.466237 4.911388 5.108957 0.000000 6.564534 2.763449 1.475887 2.498091 3.816345 2.895505 4.969483 4.299508 2.478239 5.175137 4.303332 3.798617 0.000000 1.464285 8.792024 6.541123 5.155700 4.908591 4.302818 3.720420 6.204620 7.581173 2.453794 2.895464 7.363480 7.198187 0.000000 4.654689 4.977718 2.728550 2.187555 3.458101 1.092799 3.916730 4.663131 4.159190 3.434789 2.156069 4.918951 2.548824 4.938696 0.000000 2.567701 6.228637 4.640492 3.466738 2.182669 3.919323 1.095176 2.743980 4.969198 2.161627 3.432084 4.111530 5.947878 4.028277 5.011750 0.000000 4.981399 4.559043 3.920236 3.468512 2.195743 4.649875 2.730388 1.096396 3.484540 4.132478 4.915538 2.148934 5.395895 6.399615 5.614591 2.513700 0.000000 2.792814 6.984314 4.628914 3.441385 3.927565 2.159682 3.441591 5.375332 5.919747 2.194953 1.094048 6.172589 4.919500 2.590603 2.458219 4.343424 5.996650 0.000000 7.046880 2.635302 3.421470 3.931092 3.464067 5.351282 4.664644 2.166420 2.169961 5.904827 6.185548 1.093346 4.643362 8.343885 5.986882 4.848161 2.515943 7.255850 0.000000 6.555663 3.517162 2.135719 2.819191 4.173130 2.881090 5.184003 4.812578 3.212979 5.213686 4.217230 4.442018 1.104997 7.060997 2.347318 6.198336 5.887843 4.699002 5.313524 0.000000 7.570406 2.195561 2.083453 3.379993 4.544873 3.971044 5.815717 4.724793 2.455705 6.169567 5.377095 3.915854 1.100577 8.267019 3.642609 6.723587 5.799490 6.018913 4.551898 1.799928 0.000000 6.555507 3.517245 2.135707 2.819101 4.173028 2.880976 5.183872 4.812510 3.213057 5.213539 4.217094 4.442010 1.104994 7.060826 2.347251 6.198204 5.887757 4.698872 5.313527 1.801998 1.799951 0.000000 2.134741 8.824839 6.539718 5.206959 5.140486 4.227256 4.090448 6.482360 7.655606 2.780335 2.883393 7.561454 7.067782 1.107967 4.729861 4.525995 6.771302 2.386846 8.570169 6.762997 8.146479 6.999945 0.000000 2.134742 8.824768 6.539650 5.206899 5.140431 4.227205 4.090404 6.482305 7.655561 2.780299 2.883356 7.561398 7.067693 1.107967 4.729820 4.525958 6.771246 2.386839 8.570110 7.000027 8.146374 6.762743 1.810985 0.000000 2.046754 9.739332 7.537259 6.136443 5.730381 5.369792 4.428841 6.929753 8.504811 3.329070 3.967669 8.163317 8.260948 1.099736 6.035492 4.496393 6.979313 3.684512 9.093412 8.135366 9.319468 8.135185 1.804135 1.804138 0.000000 C11H11NO2 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 0 178.12319999999994 AuxInfo=1/0/N:13,14,8,11,6,12,7,5,10,4,9,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s2s3;s1s7;s6s10;s8s9;s3;s1;s6;s7;s8;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8079410 0.3921491 0.3236089 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= 5671 NPrTT= 29247 LenC2= 5239 LenP2D= 18113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.27D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.926063437961 -629.779461663715 0.146601774245 -630.080977586832 -0.301515923117 -630.138189043865 -0.057211457033 -630.159477635038 -0.021288591172 -630.165205841409 -0.005728206371 -630.165671500298 -0.000465658889 -630.165697202992 -0.000025702695 -630.165706185866 -0.000008982874 -630.165662261238 0.000043924628 -630.165661934505 0.000000326734 -630.165662445188 -0.000000510683 -630.165662443483 0.000000001705 -630.165662482123 -0.000000038639 -630.165662484426 -0.000000002304 -630.165662484507 -0.000000000081 -630.165662484518 -0.000000000010 -630.165662484533 -0.000000000015 -630.165662485 18 6.271228568210e+02 -3.143205264211e+03 1.048772116355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 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= 7.18D-15 1.28D-09 XBig12= 7.45D+02 1.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 2.40D+02 2.60D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 1.31D+00 1.08D-01. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 6.57D-04 3.10D-03. 56 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 1.34D-07 3.80D-05. 10 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 1.38D-11 3.36D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.45D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.343 -8.880 135.153 0.021 0.005 61.698 492.982 -23.009 281.283 0.053 0.012 93.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1020.900S Tue Dec 5 20:57:56 2017 -18.79975 -18.72656 -14.05529 -9.99760 -9.97324 -9.96316 -9.95880 -9.93274 -9.92868 -9.92830 -9.92419 -9.92225 -9.91625 -9.91602 -0.97541 -0.94354 -0.87619 -0.78912 -0.74857 -0.70014 -0.68370 -0.65688 -0.63916 -0.58781 -0.56682 -0.55248 -0.50087 -0.49283 -0.45976 -0.44385 -0.42320 -0.42308 -0.41903 -0.40960 -0.40058 -0.38215 -0.37233 -0.36458 -0.36188 -0.35278 -0.34151 -0.33079 -0.32000 -0.30180 -0.28909 -0.28140 -0.24423 -0.21854 -0.20207 -0.18304 -0.08883 -0.03613 -0.02774 0.03551 0.04439 0.06963 0.07924 0.09086 0.10467 0.11327 0.11491 0.12772 0.13773 0.14303 0.15369 0.16041 0.16280 0.17063 0.17466 0.18420 0.19099 0.20963 0.21673 0.21744 0.22506 0.23985 0.25731 0.26956 0.27336 0.27822 0.28743 0.29480 0.29573 0.31366 0.32527 0.32789 0.32917 0.34121 0.36526 0.36598 0.37182 0.37315 0.37967 0.39160 0.40218 0.40883 0.41178 0.42048 0.42677 0.42867 0.47355 0.47396 0.48207 0.49068 0.50866 0.52100 0.53377 0.56888 0.59171 0.60877 0.64179 0.65850 0.67498 0.69286 0.71920 0.73844 0.77312 0.77938 0.79495 0.79613 0.85235 0.85596 0.87895 0.89556 0.93472 0.94332 0.95674 0.97989 0.99375 1.00599 1.03338 1.03787 1.04791 1.07120 1.07373 1.11375 1.14142 1.15819 1.17722 1.18994 1.22086 1.27887 1.34090 1.39469 1.44671 1.50351 1.71540 1.78672 22.25312 22.44343 22.50417 22.51902 22.55826 22.55953 22.57896 22.67058 22.71206 22.73023 22.77447 31.51796 41.55159 41.58143 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 O O N C C C C C C C C C C C H H H H H H H H H H H -0.266024 -0.282471 -0.208110 0.219989 0.401527 -0.332845 -0.543248 -0.261264 0.119502 0.322458 -0.369163 -0.293938 -0.664744 -0.535281 0.251065 0.257546 0.242385 0.244945 0.249734 0.233966 0.291478 0.233967 0.220420 0.220420 0.247687 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 O O N C C C C C C C C C C C -0.266024 -0.282471 -0.208110 0.219989 0.401527 -0.081780 -0.285702 -0.018878 0.119502 0.322458 -0.124218 -0.044204 0.094666 0.153246 0.00000 -2.05002317e+00 7.60650565e-01 -2.01680598e-04 2.25342804e+02 -8.88004985e+00 1.35153407e+02 2.14077373e-02 4.61436891e-03 6.16983598e+01 -1.2201 -0.0010 -0.0006 0.0004 5.3799 16.2188 62.0488 102.3918 107.7376 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 62.0418 102.3886 107.7362 177.1288 190.2017 219.9985 230.0978 262.4816 305.0945 327.1676 366.6730 383.4703 408.4321 454.2838 485.3814 524.2614 528.5421 565.5600 583.9498 643.6041 687.9303 710.4666 761.2584 790.8611 803.8143 834.4582 878.3537 895.8575 916.0034 926.2237 986.3180 1006.3965 1056.9946 1106.4499 1111.7494 1121.4104 1143.7758 1161.2180 1173.3292 1188.9834 1251.1113 1267.6679 1289.7504 1327.2343 1370.7680 1402.5892 1423.4012 1434.3467 1446.5842 1467.3544 1473.6627 1475.6038 1498.2409 1500.1279 1561.6697 1566.4876 1631.6312 1648.2308 2956.0460 2983.6923 3042.9500 3068.5727 3115.1627 3125.5195 3131.4581 3152.3593 3152.8221 3176.7398 3182.2739 4.1846 5.1951 3.1434 3.7725 4.4193 1.7119 1.0631 1.7346 3.8181 5.4176 4.8267 4.4145 3.6798 5.7055 3.1701 4.4729 6.0443 6.1825 2.8055 5.2939 3.4761 6.2976 3.3160 6.2655 1.6174 1.5861 3.0133 1.6263 4.8704 1.3464 1.3182 4.0331 4.0574 1.9097 1.2585 1.3146 1.4686 1.4613 1.6211 1.5795 2.0055 2.2460 2.1305 3.4309 1.9882 6.3497 1.2628 1.6775 2.0754 1.0502 1.0981 1.1232 2.7808 1.0452 7.0547 6.8488 7.1026 7.4155 1.0333 1.0346 1.1040 1.1022 1.0987 1.0990 1.0902 1.0880 1.0921 1.0949 1.0962 0.0095 0.0321 0.0215 0.0697 0.0942 0.0488 0.0332 0.0704 0.2094 0.3417 0.3824 0.3825 0.3617 0.6937 0.4400 0.7243 0.9948 1.1651 0.5637 1.2920 0.9692 1.8729 1.1322 2.3089 0.6157 0.6507 1.3697 0.7690 2.4078 0.6805 0.7556 2.4067 2.6708 1.3774 0.9164 0.9740 1.1320 1.1610 1.3150 1.3156 1.8495 2.1265 2.0881 3.5608 2.2011 7.3597 1.5074 2.0334 2.5588 1.3322 1.4051 1.4410 3.6777 1.3859 10.1370 9.9019 11.1406 11.8694 5.3198 5.4267 6.0228 6.1150 6.2817 6.3253 6.2989 6.3700 6.3961 6.5102 6.5404 0.0964 14.7377 0.0269 0.9375 1.3681 2.6380 0.3737 2.4478 5.6249 0.4220 0.8425 9.4180 0.9292 4.1078 6.8244 2.0955 5.9101 22.2899 1.6869 5.7832 2.4697 9.8809 0.5368 1.2069 59.1933 18.0273 8.6949 48.3818 6.2813 1.5143 0.8828 68.7163 15.9151 63.3523 0.1384 0.2552 4.0098 33.2482 17.2826 37.3636 88.6667 115.5798 6.5553 3.1422 11.1281 23.2459 10.9327 74.7626 75.5269 13.7341 95.2239 9.3688 56.8118 19.2803 238.9540 39.7927 183.7175 92.6864 74.8766 41.3954 50.5066 26.9808 1.3424 25.3225 10.6640 8.8267 3.8104 8.5305 5.4379 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.33 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.09 0.05 -0.02 -0.06 0.00 0.00 0.04 -0.05 0.02 -0.06 -0.21 0.10 0.39 0.21 -0.10 0.39 0.00 0.00 0.49 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 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