Gaussian 09 GINC-KIMIK2077 CBGUSER 000070163 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,10,11,6,8,4,5,7,9,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25OOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s6;s8;s10;s11;s12;s13;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20227.inp" -scrdir="/scratch/" chk=000070163.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 000070163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 15 15 15 9 22 14 15 14 5 6 10 8 11 7 16 9 14 9 17 12 18 13 19 13 20 21 23 24 25 1.3631 0.9702 1.3674 1.4317 1.2371 1.4152 1.4044 1.4045 1.4043 1.4045 1.3951 1.0888 1.3918 1.4564 1.3952 1.0887 1.3953 1.088 1.3952 1.0882 1.3916 1.0861 1.0862 1.094 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 5 5 6 4 4 8 4 4 7 6 6 9 5 5 9 1 1 7 4 4 12 5 5 13 10 10 13 11 11 12 2 2 3 2 2 2 23 23 24 1 2 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 22 15 6 10 10 8 11 11 7 16 16 9 14 14 9 17 17 7 8 8 12 18 18 13 19 19 13 20 20 12 21 21 3 7 7 23 24 25 24 25 25 110.7271 116.7839 119.2783 119.2815 121.4402 119.2791 119.2732 121.4477 120.6755 118.6895 120.6287 120.0453 119.1043 120.8504 120.6783 120.1568 119.1649 120.8727 119.0838 120.0434 120.6728 120.5756 118.7517 120.678 120.5404 118.7816 120.0441 119.9427 120.0132 120.0505 119.9425 120.007 124.1478 111.4922 124.3599 110.1581 108.1465 110.1486 108.8194 110.6961 108.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 14 14 14 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 4 4 16 16 6 6 14 14 6 6 9 9 5 5 17 17 4 4 18 18 5 5 19 19 10 10 20 20 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 14 14 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 7 8 3 7 23 24 25 8 11 8 11 7 16 7 16 12 18 12 18 9 17 9 17 13 19 13 19 9 14 9 14 1 8 1 8 2 3 2 3 1 7 1 7 13 20 13 20 12 21 12 21 11 21 11 21 3.6632 -176.2663 -0.0045 -179.9423 -61.1377 -179.9497 61.254 -0.0062 -179.9957 -179.9992 0.0113 0.001 179.0963 179.9939 -0.9108 -0.0062 179.9903 -179.9991 -0.0026 0.0048 179.9829 179.9941 -0.0278 -0.0059 179.9971 -179.9951 0.0078 0.0056 -179.9937 -179.072 0.9286 -179.9359 -0.007 0.0635 179.9923 29.9436 -149.994 -150.0557 30.0066 179.9319 0.0018 -0.0464 -179.9765 -0.0045 -179.9938 179.999 0.0097 -0.0048 -179.9924 179.9922 0.0046 0.0101 179.9976 179.9994 -0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 5595 LenP2D= 19186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00964 0.01272 0.01809 0.01966 0.01976 0.02002 0.02034 0.02082 0.02089 0.02091 0.02093 0.02094 0.02105 0.02114 0.02165 0.02168 0.02176 0.02181 0.05213 0.07102 0.10145 0.10772 0.14514 0.15894 0.15992 0.16000 0.16000 0.16000 0.16001 0.16024 0.16100 0.18578 0.21993 0.22417 0.22940 0.23406 0.24062 0.24563 0.24642 0.24959 0.25123 0.26830 0.34324 0.34346 0.34401 0.34876 0.34967 0.35024 0.35038 0.35212 0.35263 0.35951 0.37587 0.38549 0.39973 0.41324 0.41934 0.43183 0.44272 0.44703 0.45513 0.45778 0.45866 0.46379 0.48728 0.51336 0.55894 0.70014 0.82531 RFO step: Lambda=-1.28294184D-06. 1 2 3 0.00147018 0.00000147 0.00000000 0.00000130 0.00000049 0.00000049 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 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 2.61389 1.92134 2.61424 2.80517 2.41359 2.74956 2.68768 2.71578 2.69370 2.71591 2.65749 2.06879 2.75014 2.78176 2.64555 2.06801 2.63467 2.07235 2.63675 2.07131 2.71241 2.06939 2.07070 2.08341 2.07593 2.08340 1.89153 2.02173 2.07209 2.08337 2.12772 2.08673 2.06780 2.12865 2.11916 2.09246 2.07156 2.08728 2.13052 2.06539 2.11331 2.10463 2.06525 2.12508 2.07031 2.08780 2.10669 2.07350 2.10300 2.10729 2.07483 2.10106 2.09403 2.10176 2.08740 2.10719 2.09349 2.08250 2.12072 2.00187 2.16059 1.92239 1.82441 1.92239 1.94304 1.90759 1.94290 0.00166 -3.13937 -0.00061 3.13973 -1.04995 -3.13892 1.05546 0.00067 -3.14110 -3.14081 0.00061 -0.00078 3.14049 3.14069 -0.00123 -0.00017 3.14106 3.14155 -0.00041 0.00038 3.14118 -3.14103 -0.00023 -0.00061 3.14144 3.14080 -0.00033 -0.00013 -3.14141 -3.14140 0.00050 -3.13985 0.00118 0.00145 -3.14071 -0.00025 3.14006 -3.14154 -0.00122 3.13975 -0.00130 -0.00107 3.14107 -0.00030 3.14154 -3.14151 0.00033 0.00015 -3.14108 3.14128 0.00005 0.00031 3.14155 -3.14153 -0.00029 0.00014 0.00022 -0.00023 -0.00006 0.00018 -0.00001 -0.00007 -0.00006 -0.00008 -0.00003 -0.00009 -0.00001 0.00022 0.00008 0.00004 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00036 0.00011 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00024 0.00023 0.00005 -0.00003 -0.00002 0.00030 -0.00018 -0.00011 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00011 0.00008 0.00003 0.00001 0.00009 -0.00001 -0.00003 -0.00003 -0.00002 -0.00009 -0.00012 0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00006 -0.00003 -0.00007 -0.00004 -0.00006 -0.00002 -0.00005 -0.00001 0.00006 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00036 0.00002 0.00041 0.00030 -0.00023 -0.00021 -0.00017 -0.00008 -0.00015 -0.00006 -0.00016 -0.00003 0.00028 -0.00019 -0.00009 -0.00003 -0.00015 -0.00003 -0.00016 -0.00003 -0.00006 -0.00006 -0.00005 -0.00007 -0.00011 -0.00004 0.00022 -0.00015 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00010 -0.00002 -0.00008 -0.00015 0.00000 0.00015 0.00002 -0.00007 0.00005 0.00021 -0.00019 -0.00003 0.00006 -0.00023 0.00017 0.00006 -0.00021 0.00015 -0.00005 0.00017 -0.00012 -0.00003 0.00015 -0.00012 -0.00026 0.00001 0.00025 0.00002 0.00015 -0.00019 0.00010 -0.00017 0.00010 -0.00127 -0.00149 0.00004 0.00059 0.00025 0.00004 -0.00007 0.00008 -0.00008 -0.00026 -0.00042 -0.00004 0.00008 0.00032 0.00043 0.00014 0.00043 -0.00022 0.00008 0.00002 -0.00015 0.00018 0.00002 0.00036 0.00040 0.00019 0.00024 -0.00010 -0.00057 -0.00022 -0.00069 -0.00002 0.00020 0.00043 0.00066 -0.00063 -0.00007 -0.00110 -0.00054 0.00006 -0.00016 0.00023 0.00001 0.00022 0.00019 -0.00008 -0.00011 0.00000 -0.00010 -0.00005 -0.00015 -0.00030 -0.00020 -0.00027 -0.00017 -0.00026 0.00010 -0.00098 -0.00078 0.00038 0.00019 0.00009 -0.00008 0.00004 -0.00006 -0.00002 0.00002 -0.00028 0.00040 0.00016 0.00001 0.00013 0.00000 0.00012 -0.00001 -0.00015 0.00006 0.00006 0.00007 0.00017 0.00004 0.00174 0.00052 -0.00008 -0.00002 0.00010 -0.00002 0.00001 0.00001 -0.00013 -0.00002 0.00015 0.00038 -0.00073 0.00035 0.00014 0.00000 -0.00013 0.00054 -0.00026 -0.00028 -0.00003 0.00037 -0.00034 -0.00002 0.00032 -0.00030 0.00005 -0.00031 0.00026 0.00000 -0.00026 0.00026 0.00029 0.00008 -0.00037 -0.00002 0.00034 0.00018 -0.00027 0.00005 -0.00026 -0.00050 -0.00036 0.00055 0.00094 -0.00042 -0.00028 -0.00026 -0.00087 -0.00048 -0.00017 0.00022 0.00056 0.00072 -0.00016 0.00000 -0.00005 -0.00032 0.00067 0.00040 -0.00011 0.00079 -0.00051 0.00039 -0.00014 -0.00056 0.00025 -0.00016 0.00070 0.00142 0.00054 0.00126 -0.00154 -0.00168 -0.00223 -0.00237 0.00053 0.00093 0.00124 0.00164 0.00124 0.00138 0.00036 0.00050 -0.00020 -0.00038 0.00008 -0.00010 -0.00010 -0.00028 0.00032 0.00015 0.00028 0.00045 0.00046 0.00063 0.00010 0.00012 -0.00056 -0.00049 0.00014 -0.00001 -0.00008 -0.00016 -0.00010 -0.00012 -0.00018 -0.00001 0.00001 0.00021 0.00008 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00021 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00196 0.00037 -0.00003 -0.00003 0.00007 -0.00001 -0.00003 0.00004 -0.00003 -0.00004 0.00007 0.00023 -0.00073 0.00050 0.00016 -0.00007 -0.00009 0.00075 -0.00045 -0.00030 0.00003 0.00013 -0.00017 0.00004 0.00011 -0.00015 0.00001 -0.00014 0.00013 -0.00003 -0.00011 0.00014 0.00003 0.00009 -0.00012 0.00000 0.00049 -0.00002 -0.00018 -0.00012 -0.00015 -0.00177 -0.00186 0.00059 0.00153 -0.00017 -0.00024 -0.00033 -0.00078 -0.00056 -0.00043 -0.00020 0.00052 0.00080 0.00016 0.00044 0.00009 0.00011 0.00046 0.00048 -0.00009 0.00064 -0.00033 0.00040 0.00021 -0.00016 0.00044 0.00007 0.00060 0.00085 0.00032 0.00057 -0.00156 -0.00148 -0.00180 -0.00172 -0.00011 0.00086 0.00014 0.00110 0.00130 0.00122 0.00059 0.00050 0.00002 -0.00019 0.00000 -0.00021 -0.00010 -0.00038 0.00027 0.00000 -0.00002 0.00026 0.00019 0.00046 2.61399 1.92146 2.61368 2.80468 2.41373 2.74954 2.68760 2.71562 2.69360 2.71579 2.65732 2.06878 2.75015 2.78196 2.64563 2.06799 2.63465 2.07231 2.63671 2.07127 2.71220 2.06939 2.07071 2.08341 2.07599 2.08339 1.89349 2.02209 2.07206 2.08334 2.12779 2.08672 2.06778 2.12869 2.11913 2.09242 2.07163 2.08750 2.12979 2.06589 2.11347 2.10455 2.06516 2.12583 2.06987 2.08749 2.10672 2.07364 2.10283 2.10734 2.07494 2.10091 2.09403 2.10161 2.08754 2.10716 2.09339 2.08264 2.12075 2.00197 2.16047 1.92239 1.82491 1.92238 1.94286 1.90747 1.94275 -0.00011 -3.14123 -0.00002 3.14126 -1.05012 -3.13916 1.05513 -0.00012 3.14153 -3.14124 0.00041 -0.00026 3.14129 3.14085 -0.00079 -0.00007 3.14117 -3.14118 0.00007 0.00028 -3.14136 -3.14136 0.00018 -0.00040 3.14128 3.14125 -0.00026 0.00047 -3.14056 -3.14108 0.00107 -3.14141 -0.00030 -0.00036 3.14076 -0.00036 3.14092 -3.14140 -0.00012 3.14105 -0.00008 -0.00049 3.14157 -0.00028 3.14135 -3.14151 0.00012 0.00005 -3.14146 3.14156 0.00005 0.00029 -3.14138 -3.14134 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000357 0.000077 0.007745 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461350e-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 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 15 15 15 9 22 14 15 14 5 6 10 8 11 7 16 9 14 9 17 12 18 13 19 13 20 21 23 24 25 1.3832 1.0167 1.3834 1.4844 1.2772 1.455 1.4223 1.4371 1.4254 1.4372 1.4063 1.0948 1.4553 1.472 1.4 1.0943 1.3942 1.0966 1.3953 1.0961 1.4353 1.0951 1.0958 1.1025 1.0985 1.1025 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 14 5 5 6 4 4 8 4 4 7 6 6 9 5 5 9 1 1 7 4 4 12 5 5 13 10 10 13 11 11 12 2 2 3 2 2 2 23 23 24 1 2 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 22 15 6 10 10 8 11 11 7 16 16 9 14 14 9 17 17 7 8 8 12 18 18 13 19 19 13 20 20 12 21 21 3 7 7 23 24 25 24 25 25 108.3767 115.8366 118.7222 119.3682 121.9096 119.5609 118.4765 121.9626 121.419 119.8893 118.6917 119.5921 122.07 118.3379 121.0837 120.5862 118.3301 121.7578 118.6202 119.6219 120.7042 118.8029 120.4928 120.7391 118.879 120.3819 119.9788 120.4217 119.5994 120.7332 119.9484 119.3184 121.5082 114.6988 123.7929 110.1451 104.5312 110.145 111.3281 109.297 111.3201 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 22 22 15 15 14 14 14 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 4 4 16 16 6 6 14 14 6 6 9 9 5 5 17 17 4 4 18 18 5 5 19 19 10 10 20 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 9 9 14 14 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 7 8 3 7 23 24 25 8 11 8 11 7 16 7 16 12 18 12 18 9 17 9 17 13 19 13 19 9 14 9 14 1 8 1 8 2 3 2 3 1 7 1 7 13 20 13 20 12 21 12 21 11 21 11 0.0952 -179.8728 -0.0352 179.8933 -60.1577 -179.847 60.4733 0.0382 180.0281 -179.9549 0.035 -0.0448 179.9368 179.9481 -0.0703 -0.0095 179.9693 -180.0024 -0.0236 0.0218 -180.0236 -179.9678 -0.0131 -0.0348 179.9914 179.9548 -0.019 -0.0074 -179.9896 -179.9892 0.0285 -179.9 0.0676 0.0829 180.0505 -0.0143 179.9123 -179.9968 -0.0701 179.8942 -0.0745 -0.0615 179.9698 -0.017 179.9972 -179.9954 0.0187 0.0088 -179.9709 179.9823 0.0026 0.0177 -180.0025 -179.9964 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,6,8,4,5,7,9,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25OOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s6;s8;s10;s11;s12;s13;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.091204 0.000000 2.735836 2.302029 0.000000 4.171387 4.092388 4.775056 0.000000 3.667590 4.923100 5.074361 1.415176 0.000000 3.665418 2.713908 3.565356 1.404405 2.432908 0.000000 2.396208 2.334578 2.384383 2.432662 2.808461 1.395107 0.000000 2.377673 4.703667 4.303697 2.432792 1.404258 2.788777 2.414096 0.000000 1.363065 3.579914 2.929916 2.808434 2.432642 2.414046 1.391756 1.395192 0.000000 5.575702 4.974824 5.993181 1.404473 2.433006 2.450019 3.723777 3.712109 4.212837 0.000000 4.827659 6.285593 6.459743 2.432910 1.404481 3.712180 4.212870 2.449986 3.723832 2.788860 0.000000 6.387398 6.322469 7.195233 2.432863 2.808640 3.723932 4.865469 4.212828 5.060593 1.395308 2.414056 0.000000 6.075740 6.880246 7.393864 2.808517 2.432823 4.212852 5.060531 3.723780 4.865408 2.414087 1.395183 1.391619 0.000000 2.839175 1.367415 1.237093 3.755640 4.264765 2.458467 1.456414 3.753852 2.477293 4.908247 5.669083 6.161255 6.478868 0.000000 5.044726 1.431677 2.718901 5.510191 6.340352 4.121417 3.662894 6.031067 4.805425 6.330673 7.711407 7.699057 8.303557 2.384094 0.000000 4.554977 2.428262 3.837747 2.150814 3.413786 1.088806 2.163239 3.877465 3.404578 2.670829 4.580738 4.061110 4.837667 2.679388 3.706541 0.000000 2.599452 5.659347 4.989331 3.423546 2.166371 3.877356 3.394620 1.088672 2.147596 4.595466 2.696181 4.858579 4.085919 4.622899 6.931459 4.966066 0.000000 6.211196 4.841931 6.177625 2.170493 3.425900 2.703159 4.092679 4.599057 4.864084 1.088048 3.876708 2.142720 3.391122 5.040941 6.084803 2.463508 5.555076 0.000000 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4.387569 6.738143 5.610596 6.534135 8.197466 7.907928 8.646473 3.287774 1.093158 3.958019 7.686281 6.134666 9.013742 8.522972 9.716696 5.318882 1.778591 0.000000 5.340908 2.079826 2.721311 5.893514 6.731444 4.492453 4.021753 6.405454 5.155411 6.701118 8.108833 8.079173 8.699126 2.686700 1.094039 4.042464 7.297988 6.426471 8.854672 8.787175 9.784661 4.597992 1.799922 1.778533 0.000000 1.3111036 0.3762895 0.2970963 -9.95803 -9.92592 -9.91888 -9.91849 -9.91424 -9.90798 -9.90790 -9.90462 -9.90430 -9.90096 -1.04505 -0.98935 -0.96168 -0.81626 -0.76911 -0.72266 -0.70499 -0.67767 -0.65737 -0.60190 -0.57471 -0.55739 -0.53616 -0.50807 -0.49347 -0.47100 -0.45075 -0.43795 -0.42819 -0.41640 -0.40442 -0.39140 -0.38802 -0.38621 -0.37644 -0.36491 -0.35761 -0.33918 -0.31861 -0.31326 -0.31144 -0.29977 -0.28169 -0.27506 -0.26062 -0.24660 -0.22400 -0.18729 -0.09472 -0.05572 -0.01926 -0.00936 0.04762 0.06624 0.07320 0.09469 0.10741 0.11663 0.12661 0.13189 0.13606 0.13890 0.15956 0.16800 0.17277 0.17885 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-1.1550 -3078.0642 -1018.7119 -128.8317 -122.4760 69.3745 -22.4284 -1.0657 -5.9244 -3.4624 -639.0263 -637.7193 -203.2366 15.1222 5.1895 -1.4187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,6,8,4,5,7,9,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25OOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s6;s8;s10;s11;s12;s13;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.262799 0.000000 2.603917 2.322045 0.000000 4.249862 4.219717 4.892593 0.000000 3.709518 5.090094 5.125343 1.455002 0.000000 3.746566 2.797525 3.695421 1.422259 2.475641 0.000000 2.479964 2.404688 2.426849 2.466929 2.855576 1.406285 0.000000 2.393386 4.872794 4.280183 2.489050 1.425447 2.841740 2.468174 0.000000 1.383212 3.735323 2.881584 2.866833 2.460160 2.473231 1.455313 1.399963 0.000000 5.686406 5.118658 6.176795 1.437131 2.496666 2.499795 3.788638 3.795888 4.303624 0.000000 4.896569 6.488215 6.541426 2.485289 1.437199 3.778429 4.292319 2.503280 3.782919 2.845074 0.000000 6.483530 6.477342 7.353060 2.460758 2.863423 3.768811 4.927681 4.288664 5.138924 1.394209 2.460502 0.000000 6.144464 7.064745 7.505456 2.845240 2.462194 4.267232 5.126464 3.773625 4.922339 2.450289 1.395309 1.435343 0.000000 2.884551 1.383396 1.277214 3.825951 4.326920 2.518496 1.472043 3.796462 2.513683 5.018271 5.763944 6.262094 6.572996 0.000000 5.165659 1.484430 2.709115 5.704145 6.538220 4.281948 3.761034 6.195904 4.943832 6.569347 7.950012 7.940435 8.549153 2.430477 0.000000 4.631726 2.430875 4.003350 2.184747 3.473353 1.094755 2.157401 3.936371 3.461162 2.740855 4.665652 4.128412 4.918458 2.728605 3.843769 0.000000 2.594012 5.836992 4.925335 3.487764 2.194763 3.935921 3.453689 1.094346 2.147453 4.687140 2.757065 4.947556 4.145473 4.659850 7.088729 5.030440 0.000000 6.309894 4.932620 6.372318 2.187831 3.485064 2.728414 4.130155 4.672964 4.941401 1.096639 3.941698 2.167510 3.450533 5.132264 6.298383 2.511292 5.638829 0.000000 5.011020 7.250902 6.995704 3.476960 2.188282 4.659036 4.933364 2.732571 4.127257 3.941162 1.096092 3.456729 2.166868 6.377745 8.676939 5.621217 2.530549 5.037790 0.000000 7.565259 7.254841 8.318158 3.456615 3.958349 4.661570 5.906631 5.383670 6.211175 2.165453 3.444026 1.095073 2.193656 7.179260 8.683808 4.840106 6.024315 2.505179 4.350764 0.000000 7.054943 8.160503 8.555639 3.940929 3.455291 5.362984 6.197940 4.661957 5.898397 3.435138 2.161977 2.191166 1.095769 7.652675 9.644915 5.996571 4.852183 4.347184 2.496703 2.512796 0.000000 1.016730 3.687768 1.699111 4.682787 4.417419 3.881209 2.484717 3.232672 1.957998 6.103377 5.709382 7.053150 6.879508 2.326217 4.375292 4.585446 3.583057 6.579701 5.929899 8.107579 7.844583 0.000000 5.179735 2.132203 2.688391 6.170363 6.893263 4.773197 4.099591 6.430079 5.132349 7.107608 8.311320 8.452724 8.985076 2.724924 1.102492 4.447035 7.253017 6.899004 8.977515 9.230222 10.074490 4.326211 0.000000 6.143267 2.056360 3.775169 6.073155 7.084255 4.682171 4.460945 6.929104 5.769349 6.731051 8.449506 8.124464 8.893500 3.303442 1.098534 4.006039 7.887315 6.284564 9.263152 8.756924 9.981840 5.409030 1.817487 0.000000 5.184098 2.132199 2.692213 6.172568 6.895906 4.775078 4.102148 6.433110 5.135699 7.109594 8.313939 8.454925 8.987538 2.727182 1.102489 4.447841 7.256277 6.900677 8.980299 9.232287 10.077042 4.331720 1.798422 1.817397 0.000000 1.2880581 0.3614271 0.2827477 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. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5572 LenP2D= 19009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.29D-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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.828767819798 -687.911308016477 -0.082540196680 -687.980955017143 -0.069647000666 -687.474730820255 0.506224196888 -688.037379895861 -0.562649075605 -688.076299648191 -0.038919752330 -688.081965113549 -0.005665465358 -688.082365556300 -0.000400442751 -688.082372907815 -0.000007351515 -688.082378923423 -0.000006015609 -688.082322459589 0.000056463834 -688.082322484527 -0.000000024938 -688.082322545025 -0.000000060498 -688.082322584830 -0.000000039804 -688.082322591916 -0.000000007086 -688.082322592177 -0.000000000261 -688.082322592221 -0.000000000044 -688.082322592225 -0.000000000003 -688.082322592 18 6.858661710237e+02 -3.464407106031e+03 1.161614183039e+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. -3.16722686e-02 1.22948222e+00 -3.06898808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011111936 -0.027750049 -0.006954145 0.014795246 0.011710571 -0.005988864 -0.034439327 -0.024990105 0.007417729 -0.006887320 0.012695191 0.002595144 -0.001605871 -0.014928356 -0.001586281 -0.004086310 0.004259697 -0.000479135 -0.000518043 0.040073595 0.001168491 -0.010007381 -0.013787359 -0.000781800 0.020546425 -0.024479916 0.000011057 0.018014975 0.015866779 0.001419290 0.024311731 -0.002414947 -0.001046790 -0.009933542 0.026692575 0.002850744 0.006119632 -0.026009825 -0.002824449 0.022197468 0.012830888 -0.004710882 -0.020109369 0.008783866 0.000755768 -0.003682827 0.002183118 -0.000987491 -0.000314300 -0.003891911 -0.000552907 -0.004126736 0.004582662 0.000603544 -0.000695800 -0.005753890 -0.000544402 0.003753166 0.005044161 0.000348096 0.006144921 -0.001670230 -0.000332024 -0.023652791 0.003954230 0.007529993 -0.005831388 -0.004868984 -0.000485979 0.004467161 0.004118794 -0.002616640 -0.005571656 -0.002250553 0.005191934 0.040073595 0.012361648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.105388683783 -688.105451311602 -0.000062627819 -688.105449755080 0.000001556522 -688.105451980515 -0.000002225435 -688.105382882399 0.000069098116 -688.105382333963 0.000000548436 -688.105383067667 -0.000000733705 -688.105383071274 -0.000000003606 -688.105383092924 -0.000000021650 -688.105383093102 -0.000000000178 -688.105383093163 -0.000000000062 -688.105383093161 0.000000000003 -688.105383093 12 6.848114114042e+02 -3.432382327539e+03 1.146307022318e+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 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 -18.825279 -18.780992 -18.777933 -10.048169 -9.978673 -9.963397 -9.937129 -9.929229 -9.926175 -9.924432 -9.916195 -9.915499 -9.912513 -9.911770 -9.905969 -1.027854 -0.969167 -0.941615 -0.804299 -0.759194 -0.716383 -0.698237 -0.668671 -0.657474 -0.598305 -0.566103 -0.550331 -0.532411 -0.499995 -0.483868 -0.466567 -0.439391 -0.430563 -0.428029 -0.417950 -0.404946 -0.388142 -0.385323 -0.384654 -0.378893 -0.356213 -0.354969 -0.329915 -0.323385 -0.317100 -0.311992 -0.298662 -0.281936 -0.273293 -0.257861 -0.246544 -0.223909 -0.189409 -0.103448 -0.058416 -0.026258 -0.009958 0.027851 0.061250 0.075854 0.092260 0.107080 0.111933 0.125966 0.126685 0.128449 0.132040 0.152156 0.162742 0.164727 0.171509 0.188032 0.201833 0.209652 0.213729 0.215010 0.224419 0.239219 0.244978 0.253028 0.254537 0.267246 0.276357 0.279912 0.296546 0.299745 0.307507 0.324650 0.337136 0.345139 0.350264 0.351541 0.360141 0.364761 0.372568 0.373770 0.393715 0.395529 0.409001 0.411204 0.413638 0.420067 0.423268 0.445851 0.448215 0.463527 0.465609 0.472739 0.508482 0.514042 0.543282 0.553698 0.559602 0.576572 0.604927 0.629747 0.646908 0.663336 0.686009 0.689743 0.708368 0.732733 0.737411 0.779852 0.784004 0.791157 0.806644 0.831608 0.850235 0.909570 0.916345 0.935624 0.946787 0.964141 0.987624 1.006862 1.017422 1.028638 1.034477 1.055650 1.074122 1.099260 1.127889 1.136654 1.178847 1.184190 1.215848 1.245428 1.287102 1.357046 1.395552 1.457087 1.638229 1.728905 1.749363 22.236498 22.438296 22.495398 22.506134 22.561434 22.562657 22.623272 22.672662 22.692101 22.748450 22.755022 22.784140 41.491260 41.535771 41.544758 29.115873 29.117278 29.116095 15.956116 15.955967 15.958399 15.952659 15.954097 15.953152 15.953260 15.955923 15.954419 15.955887 15.954507 15.952999 2.470026 2.542240 2.834402 1.518501 1.586132 1.617005 1.663649 1.727236 1.685227 1.616254 1.680769 1.352136 1.795963 1.645926 1.546640 1.369491 1.319173 1.573124 1.933418 1.546560 1.403179 1.372247 1.163459 1.591401 1.247191 1.253378 1.497265 1.385134 1.828802 1.946600 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13228 0.85945 0.94660 0.89737 1.04721 1.14362 1.27048 0.22197 0.37825 0.51156 1.13238 0.85930 0.95056 0.89285 1.06658 1.09220 1.26237 0.27051 0.27817 0.46937 1.13249 0.85923 0.96479 0.88222 1.18538 1.14211 1.05863 0.35510 0.32890 0.41717 1.17432 0.81384 0.75194 0.44174 0.92057 0.91100 0.78713 -0.11183 -0.31679 0.21293 1.17439 0.81383 0.75853 0.44183 0.92842 0.91376 0.75378 -0.09524 -0.32840 0.20618 1.17438 0.81386 0.75139 0.61158 0.92577 0.95145 0.73050 0.13107 0.22570 0.22528 1.17424 0.81391 0.74251 0.47118 0.88295 0.91379 0.84575 -0.04757 -0.16447 0.26723 1.17428 0.81402 0.74447 0.57018 0.90368 0.94085 0.80042 0.18443 0.17696 0.25895 1.17446 0.81386 0.77080 0.34987 0.90217 0.83663 0.78662 0.02004 0.00960 0.19186 1.17439 0.81401 0.75423 0.55268 0.92651 0.93155 0.75056 0.09244 0.17463 0.24727 1.17437 0.81403 0.75255 0.54990 0.90876 0.94296 0.76333 0.06534 0.18885 0.25055 1.17440 0.81416 0.75319 0.53113 0.92917 0.91865 0.76088 0.05489 0.06017 0.25015 1.17443 0.81413 0.75643 0.53503 0.94413 0.91213 0.74139 0.14449 -0.03236 0.24272 1.17460 0.81380 0.80133 0.24356 0.92518 0.78917 0.73659 0.06851 0.04971 0.17240 1.17437 0.81430 0.75272 0.67630 0.67737 0.96615 0.98317 0.05769 0.19172 0.20243 0.51150 0.21329 0.51030 0.22604 0.51587 0.23983 0.51539 0.23980 0.51567 0.25349 0.51580 0.25451 0.44918 0.16497 0.50933 0.24363 0.51263 0.25083 0.50935 0.24362 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 O C C C C C C C C C C C C H H H H H H H H H H -0.408797 -0.274303 -0.326030 0.415145 0.432919 -0.540981 0.100478 -0.568231 0.144095 -0.418260 -0.410633 -0.246798 -0.232514 0.225160 -0.496221 0.275208 0.263655 0.244296 0.244810 0.230842 0.229691 0.385850 0.247045 0.236543 0.247031 0.00000 3.76049779e-02 1.31598341e+00 7.54961549e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0956 3.3449 0.0192 3.3463 -68.8538 -83.7731 -90.5819 -10.7365 0.3302 -0.3002 12.2158 -2.7035 -9.5123 -10.7365 0.3302 -0.3002 -2.8462 22.1319 11.0863 11.3614 40.1586 3.6617 -13.4747 -3.5229 4.0496 1.4120 -3162.9610 -1060.9294 -102.8653 -149.9932 -22.6731 -20.0462 -4.4095 -32.2247 -2.9106 -676.5540 -657.2390 -211.7633 -4.8950 -9.1218 5.9486 0 -688.1053831 6.947E-9 1.002E-4 9.0821758,-2.0100059,-7.0721699,-7.9823337,0.2454708,-0.2231919 C01 [X(C12H10O3)] 0.037605 1.3159834 0.0075496 @ 0.000209325 -0.000040102 -0.000025159 -0.000117976 -0.000312116 0.000016869 -0.000170548 -0.000085322 -0.000018664 -0.000034776 0.000071234 -0.000006060 -0.000011859 -0.000101029 0.000039009 -0.000056642 -0.000038779 0.000026482 0.000162983 0.000049852 0.000032675 0.000067936 0.000061764 -0.000010500 0.000015439 -0.000088409 -0.000031720 0.000016834 -0.000065390 -0.000009587 0.000003933 0.000061310 -0.000024905 -0.000014060 -0.000053533 0.000020372 -0.000046413 0.000012528 -0.000020069 0.000177304 0.000548712 -0.000115277 0.000139696 0.000080332 0.000020032 0.000008686 -0.000006363 -0.000010142 -0.000005528 0.000010710 -0.000008304 0.000010804 -0.000016806 0.000016138 -0.000008923 0.000008102 -0.000001738 -0.000007047 -0.000006788 -0.000009351 -0.000005140 -0.000015966 0.000013198 -0.000275159 -0.000089712 0.000103392 -0.000010001 0.000010106 0.000018301 -0.000049080 0.000003251 0.000000883 0.000000214 0.000002418 -0.000015877 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,6,8,4,5,7,9,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25OOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s6;s8;s10;s11;s12;s13;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000070163 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,10,11,6,8,4,5,7,9,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25OOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s6;s8;s10;s11;s12;s13;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26750.inp" -scrdir="/scratch/" chk=000070163-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 000070163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000556 0.000104 0.007876 0.002149 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.577893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.1584885250 170 400 170 53 53 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,6,8,4,5,7,9,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25OOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s6;s8;s10;s11;s12;s13;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.262799 0.000000 2.603917 2.322045 0.000000 4.249862 4.219718 4.892593 0.000000 3.709518 5.090094 5.125343 1.455002 0.000000 3.746565 2.797525 3.695421 1.422259 2.475641 0.000000 2.479964 2.404689 2.426850 2.466929 2.855575 1.406285 0.000000 2.393385 4.872793 4.280182 2.489050 1.425447 2.841740 2.468174 0.000000 1.383211 3.735324 2.881584 2.866833 2.460160 2.473231 1.455312 1.399963 0.000000 5.686406 5.118658 6.176796 1.437132 2.496667 2.499796 3.788638 3.795888 4.303625 0.000000 4.896569 6.488215 6.541426 2.485289 1.437199 3.778429 4.292319 2.503280 3.782919 2.845074 0.000000 6.483530 6.477343 7.353061 2.460758 2.863423 3.768811 4.927681 4.288664 5.138925 1.394209 2.460502 0.000000 6.144465 7.064746 7.505457 2.845240 2.462195 4.267233 5.126465 3.773626 4.922340 2.450289 1.395310 1.435343 0.000000 2.884551 1.383396 1.277215 3.825951 4.326919 2.518495 1.472043 3.796462 2.513682 5.018271 5.763944 6.262095 6.572997 0.000000 5.165659 1.484430 2.709115 5.704146 6.538220 4.281948 3.761035 6.195904 4.943832 6.569347 7.950012 7.940435 8.549153 2.430478 0.000000 4.631726 2.430875 4.003351 2.184747 3.473352 1.094756 2.157401 3.936370 3.461162 2.740855 4.665651 4.128412 4.918458 2.728605 3.843769 0.000000 2.594013 5.836993 4.925335 3.487764 2.194763 3.935921 3.453688 1.094347 2.147454 4.687140 2.757064 4.947556 4.145474 4.659850 7.088730 5.030440 0.000000 6.309894 4.932621 6.372318 2.187832 3.485064 2.728416 4.130155 4.672965 4.941402 1.096639 3.941699 2.167511 3.450533 5.132265 6.298384 2.511293 5.638829 0.000000 5.011020 7.250902 6.995704 3.476960 2.188282 4.659036 4.933364 2.732572 4.127258 3.941162 1.096092 3.456729 2.166869 6.377744 8.676939 5.621217 2.530548 5.037790 0.000000 7.565259 7.254842 8.318159 3.456615 3.958349 4.661571 5.906631 5.383670 6.211176 2.165453 3.444027 1.095073 2.193656 7.179261 8.683808 4.840106 6.024315 2.505179 4.350763 0.000000 7.054943 8.160503 8.555639 3.940929 3.455291 5.362984 6.197940 4.661957 5.898397 3.435138 2.161977 2.191166 1.095768 7.652675 9.644915 5.996571 4.852183 4.347184 2.496702 2.512795 0.000000 1.016730 3.687769 1.699112 4.682787 4.417419 3.881209 2.484717 3.232671 1.957998 6.103377 5.709382 7.053150 6.879509 2.326217 4.375293 4.585446 3.583057 6.579702 5.929899 8.107579 7.844583 0.000000 5.179735 2.132203 2.688391 6.170363 6.893263 4.773197 4.099592 6.430079 5.132349 7.107609 8.311320 8.452724 8.985077 2.724924 1.102493 4.447036 7.253018 6.899005 8.977515 9.230223 10.074490 4.326212 0.000000 6.143267 2.056360 3.775169 6.073155 7.084255 4.682171 4.460946 6.929103 5.769349 6.731052 8.449506 8.124465 8.893501 3.303443 1.098533 4.006039 7.887316 6.284564 9.263152 8.756925 9.981839 5.409031 1.817487 0.000000 5.184098 2.132198 2.692213 6.172568 6.895906 4.775078 4.102148 6.433110 5.135699 7.109594 8.313939 8.454925 8.987538 2.727182 1.102488 4.447841 7.256277 6.900677 8.980298 9.232287 10.077042 4.331721 1.798422 1.817397 0.000000 C12H10O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,10,11,6,8,4,5,7,9,14,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25OOO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s4;s5;s10;s11s12;s2s3s7;s2;s6;s8;s10;s11;s12;s13;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2880580 0.3614271 0.2827477 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= 5572 LenP2D= 19009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.29D-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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.867869254327 -687.942437931706 -0.074568677378 -688.003630084320 -0.061192152614 -687.540072455735 0.463557628585 -688.065423694500 -0.525351238765 -688.097138133750 -0.031714439250 -688.104900285347 -0.007762151597 -688.105388655776 -0.000488370430 -688.105403683407 -0.000015027631 -688.105405817757 -0.000002134350 -688.105407415190 -0.000001597434 -688.105366352197 0.000041062994 -688.105366519911 -0.000000167715 -688.105366464204 0.000000055707 -688.105366540397 -0.000000076193 -688.105366544541 -0.000000004144 -688.105366544693 -0.000000000151 -688.105366544719 -0.000000000027 -688.105366544732 -0.000000000013 -688.105366545 19 6.848115763545e+02 -3.432382635567e+03 1.146307204143e+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=108147947. 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= 7.95D-15 1.28D-09 XBig12= 7.82D+02 1.99D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 1.66D+02 2.24D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 1.02D+00 1.36D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 4.73D-04 2.46D-03. 62 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 1.28D-07 3.49D-05. 13 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 1.01D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 2.34D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.368 -11.265 153.500 0.008 -0.015 59.044 506.121 -60.062 362.293 0.006 -0.028 87.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1074S Fri Jun 9 07:53:33 2017 -18.82528 -18.78099 -18.77793 -10.04817 -9.97867 -9.96340 -9.93713 -9.92922 -9.92617 -9.92443 -9.91619 -9.91549 -9.91251 -9.91176 -9.90596 -1.02785 -0.96917 -0.94161 -0.80429 -0.75919 -0.71638 -0.69824 -0.66867 -0.65747 -0.59830 -0.56610 -0.55033 -0.53241 -0.49999 -0.48387 -0.46656 -0.43939 -0.43056 -0.42803 -0.41795 -0.40495 -0.38814 -0.38532 -0.38465 -0.37889 -0.35621 -0.35497 -0.32991 -0.32338 -0.31710 -0.31199 -0.29866 -0.28193 -0.27329 -0.25786 -0.24654 -0.22391 -0.18941 -0.10345 -0.05841 -0.02626 -0.00995 0.02785 0.06125 0.07586 0.09226 0.10709 0.11194 0.12597 0.12669 0.12846 0.13205 0.15216 0.16274 0.16473 0.17151 0.18804 0.20184 0.20965 0.21373 0.21502 0.22443 0.23922 0.24497 0.25303 0.25458 0.26726 0.27636 0.27994 0.29655 0.29976 0.30751 0.32466 0.33714 0.34515 0.35028 0.35155 0.36016 0.36481 0.37259 0.37379 0.39372 0.39555 0.40902 0.41121 0.41365 0.42007 0.42327 0.44587 0.44822 0.46353 0.46560 0.47275 0.50848 0.51405 0.54327 0.55371 0.55960 0.57658 0.60492 0.62975 0.64691 0.66333 0.68601 0.68974 0.70836 0.73274 0.73741 0.77985 0.78400 0.79114 0.80665 0.83160 0.85023 0.90958 0.91635 0.93562 0.94679 0.96415 0.98764 1.00687 1.01742 1.02863 1.03447 1.05566 1.07412 1.09926 1.12789 1.13666 1.17885 1.18419 1.21585 1.24542 1.28711 1.35706 1.39555 1.45709 1.63823 1.72891 1.74936 22.23650 22.43830 22.49540 22.50614 22.56144 22.56266 22.62328 22.67267 22.69211 22.74846 22.75503 22.78415 41.49126 41.53577 41.54476 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 O C C C C C C C C C C C C H H H H H H H H H H -0.408793 -0.274299 -0.326017 0.415089 0.432914 -0.540998 0.100501 -0.568196 0.144102 -0.418244 -0.410612 -0.246791 -0.232534 0.225159 -0.496240 0.275204 0.263653 0.244291 0.244797 0.230835 0.229695 0.385849 0.247048 0.236550 0.247035 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 O O C C C C C C C C C C C C -0.022943 -0.274299 -0.326017 0.415089 0.432914 -0.265794 0.100501 -0.304544 0.144102 -0.173953 -0.165814 -0.015956 -0.002839 0.225159 0.234394 0.00000 9.32852767e-04 -1.31654172e+00 2.39992208e-03 2.47368338e+02 -1.12645860e+01 1.53499904e+02 8.23313515e-03 -1.53665082e-02 5.90436391e+01 -12.4566 -0.0008 -0.0006 -0.0005 3.1965 6.7431 64.1883 77.6569 99.1367 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 64.1817 77.6351 99.1335 128.4899 131.3035 155.2695 250.2432 272.0041 304.9550 305.6501 349.7747 393.1055 423.3205 436.3317 476.7897 538.8334 552.8195 587.2561 621.1158 645.7894 714.1615 745.8439 747.8639 759.4715 779.4310 814.1177 815.1828 857.0081 896.1111 900.0948 911.3107 931.5371 970.2849 992.3878 1018.7854 1047.9246 1114.2608 1129.2670 1150.8505 1172.5493 1178.3635 1218.1573 1225.9704 1273.7655 1289.9731 1322.2328 1379.4478 1416.1784 1422.1504 1429.1655 1443.0444 1451.5761 1459.8550 1463.3401 1513.4896 1551.7063 1572.2279 1623.0740 1658.7257 3009.4378 3086.6819 3113.6825 3122.7044 3128.7962 3145.6439 3154.9434 3155.2242 3159.8700 3164.1913 3.3978 1.4958 2.6228 4.1849 5.9248 4.3952 4.4955 4.3813 5.3864 5.9518 5.6428 8.7613 3.5987 8.8767 2.5455 3.7539 4.6947 7.0540 6.8246 5.2982 6.6741 5.8759 4.7788 1.2868 2.4430 1.1437 4.3215 1.3441 6.0512 1.6023 6.5012 1.6290 1.4219 1.3454 2.3188 5.1116 1.2583 1.7596 1.5032 1.1362 1.4529 2.0932 1.6474 1.9725 2.8722 2.2308 2.5505 3.3835 1.6983 3.1250 2.3796 1.0496 2.1268 1.2372 3.5717 5.0691 6.6323 5.4907 5.7688 1.0293 1.0680 1.1049 1.0861 1.0886 1.0953 1.1019 1.0952 1.0924 1.1001 0.0082 0.0053 0.0152 0.0407 0.0602 0.0624 0.1659 0.1910 0.2951 0.3276 0.4067 0.7977 0.3800 0.9957 0.3409 0.6422 0.8453 1.4333 1.5512 1.3019 2.0056 1.9258 1.5748 0.4373 0.8744 0.4466 1.6920 0.5817 2.8630 0.7649 3.1811 0.8329 0.7887 0.7807 1.4180 3.3073 0.9205 1.3221 1.1730 0.9203 1.1886 1.8300 1.4589 1.8856 2.8159 2.2979 2.8595 3.9981 2.0237 3.7607 2.9195 1.3030 2.6706 1.5609 4.8205 7.1912 9.6592 8.5223 9.3515 5.4925 5.9952 6.3113 6.2397 6.2790 6.3857 6.4620 6.4237 6.4264 6.4894 0.8843 0.7914 0.0679 1.4309 0.7562 2.9291 3.0003 3.4154 2.3854 0.5051 32.9423 7.8880 0.1267 2.6564 25.1487 0.0544 1.5640 5.9956 4.5864 0.9330 12.1879 3.7543 0.6053 35.8330 7.5085 187.1432 9.1682 0.4226 15.7797 33.8066 4.6682 6.3788 12.3150 0.1031 3.3533 103.8567 0.0429 35.2537 73.1826 6.5014 32.8164 320.6080 62.6200 11.3566 167.6142 132.5644 110.5620 10.3595 105.5444 38.7765 4.4067 15.0487 84.1212 2.8032 124.9786 36.7143 26.3569 6.8324 296.5716 42.2318 370.9829 22.6702 2.9881 0.5088 27.1522 13.9253 0.3027 5.9547 33.1032 8 8 8 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 0.02 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 0.00 -0.16 0.00 0.00 0.28 0.00 0.00 -0.30 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 0.00 0.10 -0.03 -0.27 -0.11 0.00 0.00 -0.56 0.03 0.27 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 0.02 0.17 -0.44 0.38 0.00 0.00 -0.44 -0.17 0.44 0.38 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 0.13 -0.05 0.44 -0.27 0.00 0.00 0.49 0.05 -0.44 -0.27 0.02 0.11 0.00 0.16 0.01 0.00 -0.07 -0.01 0.00 -0.06 0.04 0.00 -0.01 0.02 0.00 -0.05 0.09 0.00 -0.01 0.12 0.00 0.02 0.06 0.00 0.01 0.10 0.00 -0.13 -0.02 0.00 0.01 -0.06 0.00 -0.12 -0.10 0.00 -0.06 -0.12 0.00 0.00 0.06 0.00 0.22 -0.26 0.00 -0.09 0.11 0.00 0.06 0.05 0.00 -0.20 0.01 0.00 0.07 -0.09 0.00 -0.16 -0.13 0.00 -0.05 -0.18 0.00 0.02 0.13 0.00 0.13 -0.36 0.01 0.43 -0.28 0.00 0.13 -0.36 0.00 0.00 0.00 0.37 0.00 0.00 -0.09 0.00 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