Gaussian 09 GINC-KIMIK2062 CBGUSER 000096578 EM64L-G09RevD.01 29-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 188.1411999999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,7,13,14,4,5,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25ONN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s9;s10s11;s3s8;s1s3;s14;s7;s2;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29089.inp" -scrdir="/scratch/" chk=000096578.chk nprocshared=4 mem=3GB #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 000096578 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 15 8 14 6 7 17 13 14 5 6 9 7 8 10 16 13 11 18 12 19 12 20 22 21 15 23 24 25 1.3625 1.3612 1.3767 1.3692 1.0106 1.3714 1.314 1.423 1.3966 1.4089 1.3759 1.47 1.3994 1.0815 1.373 1.3996 1.086 1.3977 1.0849 1.3936 1.0867 1.0871 1.0804 1.4707 1.094 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 6 6 7 13 5 5 6 4 4 7 2 2 4 2 2 5 1 1 5 4 4 11 6 6 12 9 9 12 10 10 11 3 3 8 1 1 3 14 14 14 23 23 24 1 2 2 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 15 15 15 14 7 17 17 14 6 9 9 7 8 8 4 10 10 5 16 16 5 13 13 11 18 18 12 19 19 12 20 20 11 22 22 8 21 21 3 15 15 23 24 25 24 25 25 103.5483 110.1763 124.8621 124.9616 103.0905 107.061 134.1698 118.7692 107.7249 128.0892 124.1858 107.1157 130.2226 122.6617 107.9221 119.8782 132.1997 125.4727 107.8881 126.6392 119.2023 121.3053 119.4923 117.5493 121.4669 120.9838 120.7764 119.534 119.6896 121.041 119.4067 119.5522 110.0474 120.9082 129.0444 115.4256 115.9914 128.5829 110.5762 110.7771 110.5719 108.1677 108.5016 108.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 8 8 7 7 17 17 6 6 17 17 14 14 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 2 2 4 4 1 1 5 5 4 4 18 18 6 6 19 19 9 9 20 20 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 8 14 14 6 6 6 6 7 7 7 7 13 13 14 14 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 5 13 3 15 4 10 4 10 5 16 5 16 8 21 1 15 7 8 7 8 2 10 2 10 11 18 11 18 2 16 2 16 1 13 1 13 12 19 12 19 3 21 3 21 12 20 12 20 11 22 11 22 10 22 10 22 23 24 25 23 24 25 179.9344 -0.0096 -0.0001 -179.9283 -0.0045 179.9986 -179.9991 0.004 -0.0041 -179.9943 179.9905 0.0003 -0.0154 -179.9901 0.0096 179.927 -0.0136 179.9812 179.9777 -0.0276 0.011 -179.9918 -179.9819 0.0154 179.9762 0.0054 -0.0333 179.9959 0.0109 179.9994 -179.9841 0.0044 0.0886 -179.9778 -179.9174 0.0162 -179.9957 -0.0017 0.0077 -179.9983 0.0161 179.9882 -179.927 0.0451 0.0289 -179.9838 -179.9998 -0.0125 -0.0129 179.9893 179.9931 -0.0047 -0.0054 179.9925 -179.9927 0.0051 60.1451 -179.9447 -60.0492 -119.7719 0.1382 120.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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= 6105 NPrTT= 31720 LenC2= 5603 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.73D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01154 0.01162 0.01684 0.01743 0.01842 0.01946 0.02006 0.02031 0.02043 0.02055 0.02091 0.02108 0.02128 0.02136 0.02151 0.02158 0.02273 0.02282 0.02342 0.02490 0.07414 0.07688 0.14689 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16046 0.16088 0.17820 0.22006 0.22565 0.23007 0.23780 0.24492 0.24828 0.25003 0.25140 0.32633 0.34336 0.34348 0.34370 0.35160 0.35192 0.35334 0.35443 0.35671 0.35816 0.35935 0.36492 0.39016 0.39422 0.40224 0.41470 0.44111 0.45414 0.45850 0.45875 0.46356 0.46791 0.47236 0.49750 0.50212 0.51337 0.54997 0.60629 RFO step: Lambda=-2.06717057D-05 EMin= 1.15410311D-02 1 2 3 0.00148964 0.00000552 0.00000000 0.00000219 0.00000092 0.00000092 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 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68429 2.69202 2.65084 2.63987 1.92329 2.67275 2.51251 2.76013 2.72091 2.68363 2.65170 2.73215 2.66823 2.05686 2.63291 2.66187 2.06542 2.66308 2.07100 2.69685 2.07088 2.07090 2.05307 2.81421 2.08910 2.08004 2.08906 1.83441 1.91270 2.18871 2.18178 1.84529 1.86924 2.33852 2.07543 1.86243 2.23444 2.18632 1.87125 2.27186 2.14007 1.90916 2.11426 2.25976 2.06617 1.85902 2.35800 2.07235 2.09688 2.11396 2.04684 2.12469 2.11166 2.11811 2.08714 2.07793 2.11357 2.08494 2.08467 1.92540 2.10853 2.24925 1.96066 2.05691 2.26562 1.94552 1.89473 1.94550 1.90019 1.87675 1.90029 3.14159 -0.00002 0.00000 -3.14153 0.00001 -3.14156 3.14157 0.00000 -0.00005 3.14151 3.14158 -0.00005 -0.00003 3.14139 0.00002 3.14153 -0.00006 3.14150 3.14154 -0.00008 0.00004 -3.14158 -3.14157 0.00000 3.14157 -0.00004 0.00000 3.14157 0.00007 -3.14149 -3.14149 0.00014 0.00077 -3.14080 -3.14086 0.00075 3.14156 -0.00002 0.00000 -3.14159 0.00003 -3.14137 -3.14158 0.00020 0.00001 -3.14159 -3.14157 0.00002 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 1.05006 -3.14021 -1.04718 -2.09145 0.00147 2.09449 0.00215 0.00025 -0.00057 -0.00117 -0.00016 -0.00041 -0.00179 -0.00051 -0.00075 0.00003 -0.00039 0.00096 -0.00015 -0.00015 -0.00168 -0.00019 -0.00010 -0.00021 -0.00015 -0.00052 -0.00017 -0.00015 -0.00002 -0.00001 -0.00021 -0.00017 -0.00021 -0.00062 -0.00009 -0.00005 0.00015 0.00087 -0.00015 0.00030 -0.00014 -0.00013 0.00034 -0.00022 0.00019 -0.00035 0.00016 0.00019 -0.00002 -0.00017 -0.00021 -0.00021 0.00042 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00006 0.00004 -0.00005 0.00001 0.00004 0.00010 -0.00010 0.00000 -0.00014 -0.00029 0.00043 -0.00005 0.00029 -0.00006 -0.00011 0.00003 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00448 0.00307 -0.00087 -0.00208 -0.00025 0.00031 -0.00246 0.00016 -0.00159 -0.00051 -0.00106 0.00055 -0.00105 -0.00022 -0.00329 -0.00083 -0.00081 -0.00079 -0.00045 -0.00160 -0.00031 -0.00042 -0.00007 -0.00024 -0.00051 -0.00003 -0.00051 0.00034 -0.00038 0.00037 0.00001 0.00213 -0.00055 0.00116 -0.00062 -0.00037 0.00071 -0.00034 0.00065 -0.00083 0.00019 0.00065 0.00083 -0.00148 -0.00440 -0.00144 0.00585 0.00052 -0.00134 0.00082 0.00033 -0.00018 -0.00015 -0.00016 0.00096 -0.00080 -0.00026 0.00077 -0.00051 0.00117 -0.00081 -0.00036 -0.00219 0.00101 0.00118 -0.00021 0.00020 -0.00023 0.00028 -0.00033 0.00030 0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00006 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00008 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00037 -0.00001 0.00035 -0.00042 -0.00007 0.00030 0.00308 -0.00033 -0.00030 -0.00098 -0.00015 -0.00145 -0.00164 -0.00091 -0.00014 0.00067 0.00021 0.00215 0.00061 -0.00019 -0.00111 0.00029 0.00042 0.00025 0.00003 0.00039 -0.00020 -0.00005 0.00009 0.00013 -0.00019 -0.00049 -0.00017 -0.00307 -0.00050 -0.00063 0.00113 0.00055 -0.00017 0.00045 -0.00028 -0.00019 0.00105 -0.00087 0.00040 -0.00108 0.00068 0.00046 -0.00007 -0.00038 -0.00022 0.00144 -0.00122 -0.00026 0.00057 -0.00031 -0.00046 0.00005 0.00041 0.00040 -0.00120 0.00080 -0.00007 -0.00053 0.00060 -0.00078 -0.00010 0.00087 0.00186 -0.00281 0.00095 -0.00020 0.00160 -0.00021 -0.00075 0.00027 -0.00077 -0.00004 0.00001 0.00002 0.00007 0.00000 -0.00005 0.00003 -0.00002 0.00009 0.00003 0.00006 0.00000 0.00006 0.00011 -0.00005 -0.00010 0.00015 0.00007 0.00008 0.00000 -0.00009 -0.00005 -0.00004 0.00001 0.00009 0.00004 0.00001 -0.00004 -0.00015 -0.00008 -0.00008 0.00000 0.00002 -0.00005 -0.00007 -0.00014 0.00004 0.00005 -0.00002 -0.00001 -0.00004 -0.00010 0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00011 -0.00013 -0.00017 -0.00006 -0.00008 -0.00012 0.00756 0.00274 -0.00118 -0.00306 -0.00040 -0.00113 -0.00411 -0.00075 -0.00173 0.00016 -0.00085 0.00270 -0.00043 -0.00040 -0.00440 -0.00055 -0.00038 -0.00054 -0.00042 -0.00121 -0.00052 -0.00047 0.00002 -0.00012 -0.00070 -0.00052 -0.00069 -0.00274 -0.00088 -0.00025 0.00113 0.00268 -0.00072 0.00162 -0.00090 -0.00056 0.00176 -0.00120 0.00105 -0.00192 0.00087 0.00111 0.00075 -0.00186 -0.00462 0.00000 0.00463 0.00026 -0.00077 0.00051 -0.00014 -0.00013 0.00026 0.00024 -0.00024 0.00000 -0.00034 0.00024 0.00010 0.00039 -0.00091 0.00051 -0.00033 -0.00180 0.00214 -0.00041 0.00181 -0.00044 -0.00047 -0.00006 -0.00046 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00008 0.00001 0.00006 0.00000 0.00004 0.00013 -0.00004 -0.00003 0.00011 0.00007 0.00007 0.00003 -0.00006 -0.00003 -0.00003 0.00000 0.00005 0.00002 0.00001 -0.00002 -0.00011 -0.00004 -0.00007 0.00000 -0.00006 -0.00008 -0.00011 -0.00012 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00013 -0.00002 -0.00011 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00048 -0.00014 0.00019 -0.00048 -0.00014 0.00018 2.69185 2.69476 2.64967 2.63681 1.92289 2.67162 2.50840 2.75939 2.71918 2.68379 2.65085 2.73485 2.66780 2.05646 2.62851 2.66132 2.06504 2.66254 2.07058 2.69564 2.07036 2.07043 2.05309 2.81409 2.08840 2.07952 2.08837 1.83167 1.91182 2.18845 2.18292 1.84798 1.86852 2.34014 2.07453 1.86187 2.23620 2.18512 1.87230 2.26994 2.14094 1.91027 2.11501 2.25790 2.06155 1.85901 2.36263 2.07261 2.09611 2.11446 2.04670 2.12456 2.11192 2.11835 2.08690 2.07793 2.11323 2.08519 2.08477 1.92579 2.10763 2.24977 1.96032 2.05511 2.26776 1.94511 1.89654 1.94506 1.89972 1.87668 1.89983 3.14159 -0.00001 0.00002 -3.14151 0.00000 3.14158 3.14158 -0.00002 0.00003 3.14153 -3.14155 -0.00005 0.00002 3.14152 -0.00002 3.14150 0.00004 3.14156 -3.14157 -0.00005 -0.00003 3.14157 3.14158 0.00000 -3.14156 -0.00002 0.00000 3.14155 -0.00005 -3.14153 -3.14157 0.00013 0.00071 -3.14088 -3.14097 0.00063 -3.14158 0.00000 0.00000 3.14159 0.00000 -3.14150 3.14159 0.00009 0.00000 3.14158 -3.14155 0.00003 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00000 1.04959 -3.14035 -1.04699 -2.09193 0.00132 2.09467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002154 0.000363 0.007870 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.761452e-05 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 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 15 8 14 6 7 17 13 14 5 6 9 7 8 10 16 13 11 18 12 19 12 20 22 21 15 23 24 25 1.4205 1.4246 1.4028 1.397 1.0178 1.4144 1.3296 1.4606 1.4398 1.4201 1.4032 1.4458 1.412 1.0884 1.3933 1.4086 1.093 1.4092 1.0959 1.4271 1.0959 1.0959 1.0864 1.4892 1.1055 1.1007 1.1055 -DE/DX = 0.0022|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0018|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0017|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 6 6 7 13 5 5 6 4 4 7 2 2 4 2 2 5 1 1 5 4 4 11 6 6 12 9 9 12 10 10 11 3 3 8 1 1 3 14 14 14 23 23 24 1 2 2 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 15 15 15 14 7 17 17 14 6 9 9 7 8 8 4 10 10 5 16 16 5 13 13 11 18 18 12 19 19 12 20 20 11 22 22 8 21 21 3 15 15 23 24 25 24 25 25 105.1041 109.5894 125.4037 125.007 105.7275 107.0995 133.9871 118.9133 106.7093 128.0238 125.2669 107.2148 130.168 122.6172 109.387 121.1381 129.4749 118.3828 106.5138 135.1034 118.7369 120.1423 121.1207 117.2752 121.7356 120.9892 121.3588 119.5843 119.0569 121.0986 119.4585 119.4429 110.3172 120.8101 128.8727 112.3373 117.8523 129.8104 111.4698 108.5603 111.4689 108.8729 107.5296 108.8785 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 14 14 8 8 7 7 17 17 6 6 17 17 14 14 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 2 2 4 4 1 1 5 5 4 4 18 18 6 6 19 19 9 9 20 20 1 1 1 3 3 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 8 8 14 14 6 6 6 6 7 7 7 7 13 13 14 14 5 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,11,12,9,10,7,13,14,4,5,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25ONN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s9;s10s11;s3s8;s1s3;s14;s7;s2;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731018 0.000000 2.261642 5.691347 0.000000 3.138586 2.231037 4.840802 0.000000 2.518380 2.219693 3.673009 1.422991 0.000000 4.469174 1.376725 5.935791 1.396581 2.267479 0.000000 3.775770 1.369187 4.397656 2.260532 1.375857 2.251744 0.000000 1.362527 3.636676 2.248729 2.601315 1.470048 3.703516 2.515334 0.000000 3.267018 3.557533 5.369110 1.408924 2.608433 2.414441 3.655176 3.314801 0.000000 5.580045 2.518309 7.241666 2.453200 3.611805 1.399392 3.621706 4.993510 2.830465 0.000000 4.647076 4.121495 6.768692 2.422407 3.812475 2.763925 4.612660 4.691236 1.399581 2.429898 0.000000 5.626051 3.722820 7.577137 2.800262 4.193909 2.391882 4.597177 5.371498 2.428366 1.397689 1.393590 0.000000 2.211528 4.390617 1.371391 3.868761 2.540712 4.790461 3.062703 1.373004 4.685461 6.151542 6.054742 6.667400 0.000000 1.361170 5.772475 1.313955 4.431740 3.574424 5.704896 4.635317 2.139676 4.626318 6.884722 6.000393 6.984373 2.103198 0.000000 2.402113 7.099704 2.509891 5.512582 4.880199 6.864953 6.037978 3.522649 5.383740 7.925224 6.661088 7.810467 3.554925 1.470656 0.000000 4.313555 2.125946 4.379546 3.328669 2.249812 3.263525 1.081503 2.957551 4.708355 4.584013 5.694103 5.641458 3.011166 4.911735 6.372796 0.000000 5.711000 1.010611 6.514384 3.205920 3.192652 2.123038 2.117031 4.561564 4.474668 2.868061 4.863689 4.222238 5.172675 6.700813 8.059329 2.489464 0.000000 2.683914 4.411495 4.925829 2.180460 2.966164 3.410158 4.228686 3.171042 1.085967 3.916203 2.152827 3.405704 4.510713 3.982493 4.518112 5.205377 5.380148 0.000000 6.574496 2.857510 8.107586 3.436525 4.436300 2.172611 4.155194 5.875668 3.915340 1.084876 3.415595 2.166028 6.940568 7.848930 8.945202 4.981045 2.819103 5.001063 0.000000 5.145935 5.206633 7.365206 3.407464 4.737677 3.850652 5.644200 5.431968 2.153916 3.409205 1.086745 2.150197 6.804659 6.452251 6.896851 6.722896 5.946657 2.469910 4.307019 0.000000 3.266914 4.339670 2.137791 4.369648 2.950574 5.032821 2.972343 2.218396 5.394855 6.430760 6.706290 7.139565 1.080408 3.133035 4.547180 2.541081 4.956378 5.379432 7.091473 7.546458 0.000000 6.655873 4.645417 8.648792 3.887285 5.278595 3.381669 5.622850 6.452941 3.408106 2.151110 2.148990 1.087060 7.753865 8.016912 8.776912 6.644982 5.005136 4.293626 2.489988 2.468012 8.221399 0.000000 2.703491 7.335683 3.209666 5.617439 5.148321 6.984333 6.364032 3.907338 5.329332 7.954996 6.526294 7.729712 4.121699 2.119064 1.093958 6.783732 8.310945 4.403827 8.994151 6.666178 5.130966 8.650396 0.000000 3.327931 7.894133 2.678228 6.466508 5.693520 7.784153 6.739910 4.259835 6.437063 8.904927 7.735576 8.857553 3.959715 2.121684 1.094130 6.930860 8.818553 5.599947 9.902087 7.989892 4.816017 9.839810 1.772081 0.000000 2.702828 7.336971 3.211034 5.617358 5.149033 6.984764 6.365602 3.907744 5.328106 7.955012 6.524733 7.728832 4.122898 2.119134 1.094119 6.785880 8.312519 4.401720 8.994479 6.663874 5.132609 8.649296 1.775804 1.772106 0.000000 1.4067156 0.3777781 0.2983612 -9.93902 -9.93676 -9.91304 -9.91127 -9.90527 -9.90242 -9.89886 -9.89762 -9.89645 -9.89379 -1.07146 -0.92496 -0.86031 -0.77608 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83912 -14.05121 -13.99250 -9.97616 -9.96018 -9.93902 -9.93676 -9.91304 -9.91127 -9.90527 -9.90242 -9.89886 -9.89762 -9.89645 -9.89379 -1.07146 -0.92496 -0.86031 -0.77608 -0.75039 -0.71600 -0.68011 -0.66610 -0.63847 -0.58329 -0.57767 -0.55057 -0.54026 -0.51284 -0.49419 -0.45567 -0.43958 -0.43859 -0.43075 -0.40844 -0.39394 -0.38633 -0.38484 -0.36936 -0.36630 -0.36526 -0.34805 -0.34202 -0.31746 -0.30483 -0.29950 -0.28530 -0.27093 -0.22776 -0.21965 -0.21083 -0.17018 -0.05537 -0.03094 -0.00767 0.00905 0.04418 0.07443 0.08338 0.09634 0.10378 0.11804 0.13433 0.13663 0.14036 0.14482 0.15224 0.15397 0.16646 0.17544 0.18496 0.18929 0.19338 0.20518 0.21712 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-19.5609 -21.1364 -0.0505 8.1453 0.5496 -0.0026 0.0345 -3595.1199 -882.4841 -103.2386 -184.2762 -0.0693 -8.1597 -0.1097 0.0062 0.0206 -668.1860 -663.5401 -207.2887 -0.0289 0.0448 -7.4406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:15,11,12,9,10,7,13,14,4,5,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25ONN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s9;s10s11;s3s8;s1s3;s14;s7;s2;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.725182 0.000000 2.288403 5.882511 0.000000 3.022362 2.288322 4.866961 0.000000 2.461814 2.285150 3.737281 1.460599 0.000000 4.408500 1.402766 6.049220 1.439843 2.333071 0.000000 3.785500 1.396961 4.589588 2.298026 1.403218 2.287635 0.000000 1.420467 3.679707 2.304359 2.612518 1.445791 3.744861 2.530234 0.000000 3.111299 3.623781 5.311890 1.420118 2.651634 2.463147 3.704187 3.339513 0.000000 5.505881 2.552759 7.338240 2.501695 3.688202 1.411966 3.670872 5.046519 2.888035 0.000000 4.499075 4.175179 6.718937 2.434009 3.861182 2.793614 4.658243 4.721705 1.408599 2.469855 0.000000 5.518529 3.765669 7.604931 2.834162 4.263038 2.409011 4.647378 5.421040 2.472454 1.409244 1.427113 0.000000 2.254783 4.591880 1.414359 3.957192 2.624010 4.949895 3.247017 1.393275 4.728941 6.311636 6.114762 6.785966 0.000000 1.424556 5.907050 1.329562 4.413104 3.626781 5.759208 4.787474 2.258683 4.515972 6.909879 5.885351 6.940649 2.188059 0.000000 2.495876 7.210043 2.553604 5.460402 4.930779 6.877312 6.183565 3.664445 5.214679 7.887835 6.462079 7.686517 3.658777 1.489216 0.000000 4.343520 2.169963 4.608863 3.367412 2.257366 3.313965 1.088445 2.949658 4.756048 4.651570 5.745783 5.705504 3.195429 5.096528 6.563968 0.000000 5.718383 1.017761 6.737259 3.272742 3.261873 2.158192 2.149095 4.608859 4.552344 2.913844 4.931806 4.277362 5.392835 6.858234 8.192334 2.545551 0.000000 2.497234 4.472363 4.784696 2.184069 2.985209 3.459367 4.264505 3.178920 1.092975 3.981007 2.184072 3.466788 4.486478 3.796405 4.278286 5.231694 5.451798 0.000000 6.521283 2.896629 8.244649 3.498992 4.525641 2.196035 4.215723 5.940383 3.983954 1.095924 3.466931 2.185724 7.131996 7.906575 8.938241 5.065776 2.869599 5.076923 0.000000 5.004027 5.270068 7.285248 3.429528 4.796150 3.889251 5.701392 5.476758 2.170081 3.450641 1.095861 2.180981 6.852767 6.306327 6.647149 6.784264 6.022930 2.514586 4.357628 0.000000 3.319463 4.657806 2.180562 4.548754 3.104204 5.302398 3.260879 2.240881 5.520742 6.708565 6.860667 7.367149 1.086439 3.214265 4.645186 2.845560 5.303299 5.419006 7.410921 7.682419 0.000000 6.549855 4.697218 8.675141 3.929808 5.357179 3.408182 5.683753 6.510652 3.455005 2.169312 2.185204 1.095874 7.879453 7.964946 8.630878 6.722146 5.070139 4.360219 2.512495 2.498034 8.461376 0.000000 2.811748 7.431168 3.268400 5.558778 5.204402 6.979935 6.502647 4.067749 5.149931 7.892642 6.303852 7.578211 4.242909 2.155240 1.105505 6.967602 8.425330 4.164852 8.958063 6.387780 5.249045 8.470986 0.000000 3.402847 8.020201 2.690916 6.420495 5.737440 7.810480 6.893550 4.369759 6.275884 8.884907 7.547122 8.747827 4.026913 2.114909 1.100709 7.134472 8.973071 5.365447 9.916664 7.747709 4.870932 9.708356 1.794694 0.000000 2.810572 7.430205 3.269219 5.556889 5.203413 6.978259 6.502161 4.067165 5.147133 7.890537 6.300785 7.575516 4.243199 2.155211 1.105483 6.967720 8.424528 4.161598 8.956115 6.384275 5.249538 8.468118 1.783377 1.794738 0.000000 1.3153913 0.3788154 0.2946640 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= 167 167 168 168 168 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= 6105 NPrTT= 31720 LenC2= 5595 LenP2D= 19162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.13D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.912192009227 -646.961244703303 -0.049052694077 -647.083473376051 -0.122228672748 -646.706368991918 0.377104384133 -647.097378900935 -0.391009909017 -647.137960189733 -0.040581288798 -647.138215680712 -0.000255490979 -647.138233412307 -0.000017731594 -647.138237570151 -0.000004157844 -647.138258820966 -0.000021250816 -647.138258919340 -0.000000098373 -647.138258970717 -0.000000051378 -647.138259043365 -0.000000072647 -647.138259047834 -0.000000004469 -647.138259047978 -0.000000000144 -647.138259048000 -0.000000000023 -647.138259048000 0.000000000000 -647.138259048 17 6.451655632868e+02 -3.317513689941e+03 1.120101080361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13002797e+00 5.41912856e-01 -1.46439673e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026199214 -0.023646144 -0.000011430 -0.021471628 0.019841262 -0.000014009 0.021897314 -0.001994362 0.000029470 0.009366137 -0.025434151 0.000001255 0.047845122 -0.023145791 0.000038730 -0.025467727 0.004140242 -0.000021749 0.006210197 0.017918378 0.000012706 -0.053341710 0.050313170 -0.000018254 0.004783551 -0.008690856 0.000060102 -0.006372486 0.002939314 0.000005532 0.016372325 -0.011614375 -0.000020999 -0.019732125 0.008169627 -0.000004191 -0.007669417 0.028892056 0.000007544 0.052232986 -0.028649567 -0.000082869 0.007764421 -0.004723395 0.000142321 0.005225097 0.001760094 -0.000001825 -0.003763730 0.005005792 -0.000005304 0.005834048 -0.001689931 -0.000004412 -0.006335115 0.004062491 -0.000003330 -0.000379476 -0.005837081 0.000002556 -0.001966667 0.004010803 0.000012828 -0.005687609 -0.001891910 -0.000000404 -0.001076416 -0.006422193 -0.004792164 0.002994733 0.003078416 -0.000001929 -0.001062612 -0.006391888 0.004669824 0.053341710 0.015696370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.157271891094 -647.157373426941 -0.000101535847 -647.157337785456 0.000035641485 -647.157443725465 -0.000105940009 -647.157447869002 -0.000004143537 -647.157468095312 -0.000020226310 -647.157468155054 -0.000000059742 -647.157468263852 -0.000000108798 -647.157468356591 -0.000000092739 -647.157468368534 -0.000000011943 -647.157468369251 -0.000000000718 -647.157468369311 -0.000000000060 -647.157468369315 -0.000000000004 -647.157468369 13 6.440416970461e+02 -3.291821159210e+03 1.108062366004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826193 -14.056018 -13.997482 -9.981991 -9.966107 -9.946168 -9.945133 -9.920634 -9.920306 -9.911918 -9.910815 -9.906386 -9.904956 -9.900867 -9.899310 -1.023724 -0.908483 -0.839239 -0.767376 -0.743565 -0.707019 -0.672737 -0.664617 -0.637611 -0.580939 -0.569841 -0.541022 -0.530689 -0.504880 -0.488930 -0.450709 -0.439376 -0.428018 -0.416886 -0.406420 -0.386686 -0.384461 -0.382450 -0.370350 -0.362295 -0.359845 -0.352527 -0.337071 -0.316958 -0.300178 -0.298022 -0.276368 -0.267301 -0.225315 -0.220933 -0.207401 -0.172511 -0.061340 -0.036456 -0.014996 -0.000300 0.041530 0.066265 0.067749 0.091173 0.100387 0.110549 0.123117 0.125120 0.129922 0.133933 0.144145 0.149817 0.163885 0.167857 0.170080 0.181445 0.187244 0.196345 0.209229 0.215146 0.238751 0.244653 0.249092 0.262626 0.265340 0.269835 0.280432 0.285563 0.286312 0.305640 0.311507 0.322433 0.329408 0.335900 0.344759 0.348086 0.357329 0.367781 0.374212 0.377835 0.384460 0.385800 0.395881 0.398315 0.413863 0.419251 0.422207 0.434009 0.448334 0.455132 0.476631 0.481450 0.499146 0.511820 0.540413 0.546602 0.558119 0.576343 0.587359 0.591789 0.611762 0.613797 0.629762 0.637289 0.650620 0.680949 0.710509 0.761246 0.762906 0.786199 0.802789 0.823301 0.839088 0.872304 0.892660 0.898999 0.914959 0.942825 0.953631 0.973785 0.995773 1.030032 1.055411 1.071305 1.091184 1.095818 1.123027 1.144410 1.185017 1.208638 1.229198 1.253590 1.260693 1.274179 1.337099 1.404744 1.461419 1.486786 1.765288 22.298209 22.420570 22.482034 22.560229 22.577674 22.584753 22.621469 22.633241 22.681219 22.686618 22.751654 22.792815 31.482737 31.520920 41.525369 29.115197 22.045229 22.046959 15.956015 15.954599 15.955336 15.954067 15.953930 15.953157 15.952802 15.955258 15.955654 15.956603 15.954792 15.956247 2.379233 1.827952 2.228635 1.570631 1.668049 1.605263 1.676787 1.621675 1.686990 1.595424 1.533307 1.581712 1.801647 1.589194 1.463624 1.462936 1.434420 1.293520 1.276385 1.548488 1.265611 1.089841 1.431061 1.549167 1.481930 1.226161 1.252475 1.989578 1.491787 1.084494 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85920 0.95700 0.91178 1.06873 1.12290 1.21896 0.23805 0.30956 0.46047 1.15913 0.83115 0.82672 0.72612 0.98459 0.98692 1.14928 0.13254 0.14973 0.45974 1.15986 0.83025 0.89548 0.75662 1.10966 0.92759 0.86241 0.27901 -0.03074 0.30307 1.17430 0.81383 0.74867 0.46249 0.88125 0.92874 0.81289 -0.12103 -0.06853 0.22673 1.17421 0.81391 0.74147 0.45247 0.89550 0.90145 0.85571 -0.11356 -0.16932 0.23993 1.17433 0.81394 0.75896 0.32322 0.95976 0.80179 0.83082 -0.08372 -0.00436 0.20875 1.17432 0.81413 0.74902 0.53920 0.80024 0.96710 0.83011 0.10204 0.15313 0.24846 1.17440 0.81385 0.76889 0.34729 0.95319 0.73109 0.86152 -0.09505 -0.04046 0.21949 1.17438 0.81403 0.75161 0.56081 0.94675 0.91340 0.75364 0.13326 0.09065 0.23747 1.17433 0.81415 0.74563 0.53580 0.91473 0.92300 0.79462 0.11760 0.07621 0.26041 1.17440 0.81415 0.75150 0.53073 0.90395 0.93395 0.76861 -0.04292 0.15641 0.25946 1.17442 0.81417 0.75430 0.53023 0.93062 0.90733 0.76244 0.09692 -0.00672 0.25288 1.17429 0.81416 0.75227 0.52482 0.83315 0.94561 0.84549 0.09848 0.19690 0.25986 1.17453 0.81406 0.79309 0.28141 0.72449 0.92969 0.83578 0.04862 -0.03042 0.20878 1.17415 0.81437 0.72475 0.71198 0.92878 0.88477 0.93762 0.20340 0.17049 0.20641 0.51301 0.22672 0.49293 0.19670 0.51331 0.21929 0.51466 0.25643 0.51587 0.26169 0.51385 0.23311 0.51587 0.26116 0.50490 0.25317 0.50444 0.23898 0.50490 0.25318 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.279079 -0.405916 -0.093201 0.140657 0.208234 0.216514 -0.377765 0.265770 -0.376001 -0.356470 -0.250226 -0.216578 -0.445031 0.219978 -0.756717 0.260265 0.310379 0.267405 0.228918 0.222440 0.253041 0.222964 0.241930 0.256575 0.241913 0.00000 -1.15460333e+00 5.29132981e-01 -3.08671582e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9347 1.3449 -0.0008 3.2282 -84.0171 -67.8520 -92.3670 -13.5618 -0.0040 0.0002 -2.6051 13.5600 -10.9550 -13.5618 -0.0040 0.0002 -92.7084 31.3401 0.0605 -15.5966 -21.5235 0.0032 7.5236 -1.4429 0.0227 0.0200 -3589.7586 -935.8000 -105.2696 -187.5363 0.0995 -8.4699 -0.0656 0.1446 -0.0195 -652.3249 -667.6064 -221.4012 0.0220 0.0655 -4.9252 0 -647.1574684 9.841E-9 7.355E-4 -1.9368112,10.081561,-8.1447498,-10.082893,-0.00295,0.0001843 C01 [X(C12H10N2O1)] -1.1546033 0.529133 -0.0003087 @ 0.000184563 -0.002420221 -0.000003073 0.000773961 -0.000030588 -0.000000586 -0.001629318 -0.001446903 0.000002479 -0.000078856 0.000744965 0.000002471 -0.001469867 -0.000184731 -0.000003804 0.000945001 -0.000129978 -0.000002804 -0.001072765 -0.000502366 0.000003940 0.001835173 0.003537002 0.000001985 -0.000266708 -0.000175911 0.000000842 -0.000096799 0.000093672 -0.000000027 -0.000321658 0.000234030 0.000000160 0.000303555 -0.000175525 0.000000794 -0.000803531 -0.001182674 0.000002164 0.001500215 0.001829679 0.000001843 -0.000131052 -0.000111606 -0.000006449 -0.000001067 -0.000164526 0.000000800 0.000025935 -0.000190097 -0.000000625 -0.000080689 0.000058926 -0.000000184 0.000136949 -0.000055839 0.000000109 0.000056814 0.000170640 -0.000000228 0.000047171 -0.000025794 -0.000003874 0.000127208 0.000084523 -0.000000360 0.000071947 0.000137023 0.000151272 -0.000128453 -0.000231209 -0.000001471 0.000072272 0.000137508 -0.000145374 188.1411999999999 AuxInfo=1/0/N:15,11,12,9,10,7,13,14,4,5,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25ONN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s9;s10s11;s3s8;s1s3;s14;s7;s2;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000096578 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,7,13,14,4,5,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25ONN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s9;s10s11;s3s8;s1s3;s14;s7;s2;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29496.inp" -scrdir="/scratch/" chk=000096578-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 000096578 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003573 0.000739 0.009901 0.002529 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.173443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.5596340245 170 400 170 52 52 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 0 188.1411999999999 AuxInfo=1/0/N:15,11,12,9,10,7,13,14,4,5,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25ONN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s9;s10s11;s3s8;s1s3;s14;s7;s2;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.725182 0.000000 2.288403 5.882511 0.000000 3.022361 2.288321 4.866961 0.000000 2.461813 2.285151 3.737281 1.460598 0.000000 4.408500 1.402766 6.049220 1.439843 2.333071 0.000000 3.785500 1.396961 4.589588 2.298026 1.403219 2.287636 0.000000 1.420467 3.679707 2.304360 2.612518 1.445790 3.744861 2.530234 0.000000 3.111299 3.623780 5.311890 1.420118 2.651634 2.463147 3.704187 3.339513 0.000000 5.505881 2.552758 7.338240 2.501695 3.688202 1.411966 3.670872 5.046518 2.888034 0.000000 4.499074 4.175179 6.718937 2.434009 3.861182 2.793613 4.658243 4.721705 1.408598 2.469855 0.000000 5.518528 3.765668 7.604930 2.834162 4.263038 2.409010 4.647378 5.421039 2.472453 1.409244 1.427113 0.000000 2.254782 4.591881 1.414358 3.957192 2.624011 4.949896 3.247017 1.393275 4.728941 6.311637 6.114762 6.785966 0.000000 1.424557 5.907050 1.329562 4.413104 3.626781 5.759209 4.787474 2.258683 4.515973 6.909880 5.885351 6.940649 2.188059 0.000000 2.495877 7.210043 2.553604 5.460402 4.930779 6.877313 6.183565 3.664446 5.214680 7.887835 6.462079 7.686517 3.658777 1.489216 0.000000 4.343519 2.169963 4.608862 3.367412 2.257366 3.313965 1.088445 2.949657 4.756047 4.651570 5.745783 5.705503 3.195430 5.096527 6.563968 0.000000 5.718383 1.017761 6.737259 3.272742 3.261874 2.158193 2.149095 4.608859 4.552344 2.913844 4.931807 4.277361 5.392835 6.858234 8.192335 2.545551 0.000000 2.497234 4.472363 4.784697 2.184069 2.985208 3.459367 4.264505 3.178920 1.092975 3.981007 2.184072 3.466787 4.486477 3.796405 4.278286 5.231694 5.451798 0.000000 6.521282 2.896629 8.244649 3.498991 4.525640 2.196034 4.215722 5.940382 3.983953 1.095923 3.466931 2.185724 7.131996 7.906575 8.938241 5.065775 2.869599 5.076923 0.000000 5.004027 5.270068 7.285248 3.429529 4.796150 3.889251 5.701392 5.476758 2.170081 3.450641 1.095861 2.180982 6.852767 6.306327 6.647149 6.784264 6.022930 2.514586 4.357628 0.000000 3.319462 4.657806 2.180561 4.548753 3.104204 5.302398 3.260879 2.240880 5.520742 6.708564 6.860666 7.367148 1.086439 3.214264 4.645186 2.845559 5.303299 5.419005 7.410920 7.682419 0.000000 6.549855 4.697218 8.675142 3.929808 5.357179 3.408182 5.683754 6.510652 3.455005 2.169312 2.185204 1.095875 7.879454 7.964947 8.630878 6.722146 5.070139 4.360219 2.512495 2.498034 8.461376 0.000000 2.811749 7.431168 3.268400 5.558778 5.204402 6.979935 6.502647 4.067749 5.149931 7.892642 6.303851 7.578210 4.242908 2.155240 1.105505 6.967601 8.425330 4.164852 8.958063 6.387780 5.249044 8.470986 0.000000 3.402847 8.020202 2.690916 6.420496 5.737441 7.810481 6.893551 4.369759 6.275884 8.884908 7.547122 8.747827 4.026913 2.114909 1.100709 7.134472 8.973072 5.365447 9.916664 7.747709 4.870932 9.708356 1.794694 0.000000 2.810573 7.430206 3.269220 5.556889 5.203414 6.978260 6.502161 4.067166 5.147134 7.890538 6.300785 7.575516 4.243198 2.155211 1.105483 6.967720 8.424528 4.161598 8.956115 6.384276 5.249538 8.468118 1.783377 1.794738 0.000000 C12H10N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,11,12,9,10,7,13,14,4,5,6,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25ONN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s9;s10s11;s3s8;s1s3;s14;s7;s2;s9;s10;s11;s13;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3153914 0.3788154 0.2946640 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= 6105 NPrTT= 31720 LenC2= 5595 LenP2D= 19162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.13D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.951773208017 -646.987486266731 -0.035713058713 -647.098224316069 -0.110738049338 -646.750835996158 0.347388319911 -647.122862181352 -0.372026185194 -647.156818847222 -0.033956665869 -647.157454065013 -0.000635217791 -647.157507452457 -0.000053387444 -647.157511700613 -0.000004248156 -647.157455683400 0.000056017212 -647.157455281141 0.000000402259 -647.157456093387 -0.000000812245 -647.157456184894 -0.000000091508 -647.157456206552 -0.000000021658 -647.157456208347 -0.000000001795 -647.157456208454 -0.000000000106 -647.157456208460 -0.000000000007 -647.157456208472 -0.000000000012 -647.157456208 18 6.440417048094e+02 -3.291821124741e+03 1.108062329698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 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= 7.87D-15 1.28D-09 XBig12= 5.81D+02 1.64D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 1.19D+02 2.44D+00. 75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 8.66D-01 1.25D-01. 75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 3.73D-04 1.86D-03. 60 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 6.83D-08 3.16D-05. 13 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 5.45D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 1.44D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.838 -3.275 168.238 -0.013 -0.008 62.918 421.031 2.860 375.472 -0.008 -0.018 95.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082.600S 2017-06-29T05:50:40.000+02:00 -18.82620 -14.05602 -13.99748 -9.98199 -9.96611 -9.94617 -9.94513 -9.92064 -9.92030 -9.91192 -9.91082 -9.90639 -9.90496 -9.90087 -9.89931 -1.02373 -0.90848 -0.83924 -0.76737 -0.74356 -0.70702 -0.67274 -0.66462 -0.63761 -0.58094 -0.56984 -0.54102 -0.53069 -0.50488 -0.48893 -0.45071 -0.43938 -0.42802 -0.41689 -0.40642 -0.38669 -0.38446 -0.38245 -0.37035 -0.36230 -0.35985 -0.35253 -0.33707 -0.31696 -0.30018 -0.29802 -0.27637 -0.26730 -0.22532 -0.22093 -0.20740 -0.17251 -0.06134 -0.03646 -0.01500 -0.00030 0.04153 0.06627 0.06775 0.09117 0.10039 0.11055 0.12312 0.12512 0.12992 0.13393 0.14415 0.14982 0.16388 0.16786 0.17008 0.18144 0.18724 0.19634 0.20922 0.21514 0.23875 0.24465 0.24910 0.26263 0.26533 0.26983 0.28043 0.28556 0.28631 0.30563 0.31150 0.32243 0.32941 0.33589 0.34476 0.34808 0.35733 0.36778 0.37421 0.37783 0.38446 0.38581 0.39588 0.39830 0.41385 0.41923 0.42221 0.43399 0.44835 0.45514 0.47664 0.48145 0.49915 0.51182 0.54041 0.54661 0.55811 0.57634 0.58736 0.59179 0.61177 0.61379 0.62975 0.63728 0.65061 0.68094 0.71051 0.76126 0.76290 0.78621 0.80279 0.82330 0.83909 0.87231 0.89266 0.89900 0.91496 0.94283 0.95364 0.97378 0.99579 1.03003 1.05541 1.07131 1.09120 1.09582 1.12306 1.14441 1.18503 1.20864 1.22920 1.25359 1.26071 1.27418 1.33711 1.40474 1.46142 1.48678 1.76529 22.29821 22.42057 22.48203 22.56023 22.57767 22.58475 22.62147 22.63324 22.68122 22.68662 22.75166 22.79281 31.48274 31.52092 41.52537 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.279089 -0.405953 -0.093201 0.140620 0.208300 0.216633 -0.377803 0.265708 -0.376043 -0.356521 -0.250198 -0.216582 -0.445007 0.220021 -0.756732 0.260294 0.310381 0.267381 0.228930 0.222432 0.253035 0.222965 0.241935 0.256577 0.241918 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 O N N C C C C C C C C C C C C -0.279089 -0.095573 -0.093201 0.140620 0.208300 0.216633 -0.117508 0.265708 -0.108662 -0.127591 -0.027766 0.006383 -0.191972 0.220021 -0.016302 0.00000 1.17706254e+00 4.77029302e-01 3.08349053e-04 2.24838294e+02 -3.27464852e+00 1.68238284e+02 -1.25665119e-02 -7.75542897e-03 6.29178486e+01 -0.0007 0.0004 0.0007 3.1345 5.8116 12.3606 29.2713 84.8515 87.7136 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 28.7291 84.8377 87.7130 116.9561 179.6370 217.0989 246.8073 259.1799 323.3579 368.2059 382.5668 423.9555 488.5896 532.5488 569.3947 573.7161 614.5784 625.0845 643.6570 667.4045 678.0511 754.0324 758.8895 769.9521 798.9446 810.5850 860.2348 863.8694 874.7807 892.8570 942.1599 963.9491 981.8356 990.9505 1012.1331 1047.6420 1089.7572 1103.4906 1129.9007 1144.1912 1167.6433 1195.3086 1244.7506 1255.1968 1263.8744 1312.5033 1332.5229 1383.3537 1401.2617 1417.5440 1454.8218 1457.4888 1463.4534 1479.7173 1506.5119 1551.0947 1585.0448 1613.3654 1635.1277 2989.3647 3065.6656 3124.4368 3124.9731 3137.2411 3156.6449 3180.1067 3226.8254 3241.0326 3608.4662 4.3040 4.5981 4.5961 1.0673 4.4852 3.9769 4.1426 4.1764 5.6628 6.5715 3.9513 2.9043 4.5223 1.3032 6.2394 2.7871 3.4748 6.6480 4.7942 3.0964 5.1326 1.2978 5.4885 3.5925 1.6949 1.4496 1.4618 5.4438 5.9501 7.8992 1.3724 2.4955 1.3062 4.2710 2.1392 1.4472 2.9058 1.8663 1.8089 1.6341 1.1173 4.7771 1.7244 1.8573 2.8151 2.9828 2.0610 3.5544 1.2380 2.7321 3.9441 1.0440 1.1159 2.7250 5.1669 6.5788 6.3138 8.4418 7.1640 1.0383 1.0980 1.0976 1.0856 1.0910 1.0973 1.0962 1.0981 1.0984 1.0809 0.0021 0.0195 0.0208 0.0086 0.0853 0.1104 0.1487 0.1653 0.3489 0.5249 0.3407 0.3076 0.6361 0.2178 1.1919 0.5405 0.7733 1.5304 1.1702 0.8126 1.3903 0.4348 1.8623 1.2548 0.6374 0.5612 0.6374 2.3936 2.6827 3.7102 0.7178 1.3662 0.7419 2.4710 1.2912 0.9359 2.0332 1.3390 1.3607 1.2604 0.8975 4.0214 1.5742 1.7240 2.6494 3.0274 2.1561 4.0076 1.4322 3.2346 4.9183 1.3066 1.4081 3.5154 6.9092 9.3256 9.3460 12.9464 11.2852 5.4667 6.0802 6.3131 6.2464 6.3267 6.4420 6.5318 6.7367 6.7978 8.2927 1.5222 1.0112 0.1234 0.2481 1.2779 9.3223 4.4638 2.5868 0.1045 0.7633 2.2845 12.3192 2.0765 90.0781 0.1217 13.1889 3.4704 2.4974 3.0512 1.4130 2.9292 117.9477 3.7140 2.0472 6.6977 49.3323 0.4906 5.0662 12.7322 22.9055 3.4353 2.9260 0.1340 29.8534 14.0908 5.0757 5.3912 52.5768 16.0701 4.4121 0.4736 6.0259 17.0805 7.4039 21.8713 9.9709 21.4979 43.4557 7.3453 12.6806 26.2807 18.0813 17.8093 4.8609 3.1632 42.8835 0.6581 72.6550 16.2502 23.9262 14.1940 5.2281 0.2152 19.7695 30.6384 8.7292 0.4874 9.0676 84.7124 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 0.22 0.00 0.00 0.20 0.00 0.00 0.22 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 -0.50 0.00 0.00 -0.08 -0.03 0.14 0.33 0.00 0.00 0.15 0.03 -0.14 0.33 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 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