Gaussian 09 GINC-KIMIK2035 CBGUSER 000259219 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,14,15,5,6,9,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:23O1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s5;s3;s7s9;s8s9;s6;s6;s4s12;s4s13;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15870.inp" -scrdir="/scratch/" chk=000259219.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 3 3 9 14 15 6 7 8 12 13 10 16 11 17 10 11 18 19 14 20 15 21 22 23 1.2202 1.2202 1.4799 1.3582 1.3582 1.4816 1.4051 1.4051 1.402 1.4021 1.394 1.0914 1.394 1.0914 1.4036 1.4036 1.0961 1.0961 1.4044 1.0878 1.4044 1.0878 1.0973 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 14 6 6 7 5 5 12 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 6 6 14 6 6 15 4 4 12 4 4 13 3 3 3 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 2 9 9 15 7 8 8 12 13 13 10 16 16 11 17 17 10 11 11 9 18 18 9 19 19 14 20 20 15 21 21 12 22 22 13 23 23 124.8747 117.5626 117.5627 118.0203 119.8847 119.8854 120.2299 120.3835 120.3805 119.236 120.0863 119.9725 119.9403 120.0861 119.9725 119.9404 119.3737 119.3735 121.2528 119.1722 121.0048 119.823 119.1723 121.0046 119.8231 118.5382 120.9224 120.5381 118.5381 120.9214 120.5393 122.8334 115.9982 121.1683 122.8335 115.9969 121.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 15 15 14 14 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 12 12 5 5 16 16 5 5 17 17 3 3 11 11 3 3 10 10 6 6 20 20 6 6 21 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 14 14 15 15 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 10 11 10 11 12 22 13 23 12 13 12 13 10 16 10 16 11 17 11 17 14 20 14 20 15 21 15 21 9 18 9 18 9 19 9 19 7 18 7 18 8 19 8 19 4 22 4 22 4 23 4 23 0.3037 -179.6968 -179.7122 0.2874 0.1029 -179.8545 0.1028 -179.8554 -59.5945 120.4053 120.4065 -59.5937 -179.9129 -0.2654 0.0861 179.7336 -179.9148 -0.2726 0.0862 179.7283 -179.9057 -0.3027 0.0945 179.6975 -179.9049 -0.301 0.0949 179.6988 -0.1702 179.8428 -179.8179 0.1951 -0.169 179.8401 -179.8112 0.1979 -179.9141 0.0731 0.0863 -179.9265 -179.9158 0.0752 0.0837 -179.9253 -0.2012 179.7541 -179.8058 0.1494 -0.2014 179.7547 -179.8068 0.1493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5098 LenP2D= 17603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.99D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00635 0.00720 0.01615 0.01720 0.01725 0.01999 0.02030 0.02046 0.02056 0.02062 0.02063 0.02075 0.02091 0.02098 0.02100 0.02108 0.02120 0.02132 0.02195 0.09718 0.13993 0.15946 0.15990 0.15991 0.15992 0.15999 0.16000 0.16026 0.21407 0.22001 0.22001 0.22774 0.22880 0.23767 0.25000 0.25000 0.25000 0.25000 0.29623 0.33051 0.33982 0.33986 0.34078 0.34114 0.34568 0.34657 0.34948 0.35069 0.36899 0.41108 0.41231 0.41759 0.43764 0.44793 0.44909 0.45205 0.45503 0.45631 0.47484 0.51621 0.52598 0.76804 0.95285 RFO step: Lambda=-2.06386043D-06. 1 2 3 0.00147844 0.00000112 0.00000000 0.00000100 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.44154 2.44154 2.80305 2.58330 2.58330 2.81413 2.69054 2.69054 2.68662 2.68661 2.65703 2.06838 2.65703 2.06838 2.66786 2.66786 2.06524 2.06524 2.66677 2.06862 2.66678 2.06862 2.07057 2.07057 2.16407 2.05955 2.05956 2.03401 2.10734 2.10734 2.06850 2.12132 2.12132 2.04054 2.11459 2.08784 2.08022 2.11459 2.08784 2.08022 2.07820 2.07820 2.12679 2.07095 2.12775 2.08446 2.07095 2.12775 2.08446 2.08664 2.10990 2.08614 2.08664 2.10990 2.08614 2.15927 2.01888 2.10501 2.15927 2.01888 2.10501 0.00491 -3.13668 -3.13701 0.00458 0.00077 -3.13429 0.00076 -3.13429 -0.56756 2.57403 2.57404 -0.56755 -3.14073 -0.03431 0.00086 3.10727 -3.14074 -0.03432 0.00086 3.10728 -3.14089 -0.03387 0.00070 3.10773 -3.14089 -0.03387 0.00070 3.10773 -0.00168 3.13056 -3.10825 0.02400 -0.00168 3.13056 -3.10825 0.02399 -3.14076 0.00994 0.00083 -3.13165 -3.14076 0.00995 0.00083 -3.13165 -0.00151 3.13324 -3.10901 0.02574 -0.00151 3.13324 -3.10901 0.02573 -0.00037 -0.00037 -0.00024 0.00014 0.00014 -0.00017 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00008 -0.00001 0.00008 0.00006 0.00006 0.00009 0.00009 0.00011 0.00011 0.00011 0.00011 -0.00001 -0.00001 0.00058 -0.00029 -0.00029 -0.00007 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00005 0.00005 -0.00010 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00000 0.00009 -0.00008 0.00000 0.00009 -0.00008 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00009 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00007 -0.00007 0.00004 -0.00005 -0.00005 0.00010 -0.00004 -0.00004 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00009 -0.00006 -0.00006 0.00011 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00027 -0.00027 -0.00027 -0.00027 0.00001 0.00005 0.00001 0.00006 0.00001 0.00005 0.00001 0.00005 0.00003 0.00009 0.00003 0.00009 0.00003 0.00009 0.00003 0.00009 -0.00002 -0.00003 -0.00006 -0.00007 -0.00002 -0.00003 -0.00006 -0.00007 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00007 -0.00004 -0.00012 -0.00009 -0.00007 -0.00004 -0.00012 -0.00009 -0.00060 -0.00060 -0.00099 0.00021 0.00021 -0.00035 0.00010 0.00010 0.00000 0.00000 -0.00016 0.00019 -0.00016 0.00019 0.00025 0.00025 0.00026 0.00026 0.00022 0.00025 0.00022 0.00025 -0.00003 -0.00003 0.00170 -0.00085 -0.00085 -0.00036 0.00024 0.00024 -0.00047 0.00013 0.00013 -0.00025 0.00019 0.00084 -0.00099 0.00019 0.00084 -0.00099 0.00045 0.00045 -0.00090 0.00049 -0.00076 0.00027 0.00049 -0.00076 0.00027 0.00017 0.00075 -0.00089 0.00017 0.00075 -0.00089 0.00014 0.00039 -0.00052 0.00014 0.00039 -0.00052 0.00008 0.00009 0.00025 0.00025 -0.00021 -0.00161 -0.00021 -0.00161 0.00157 0.00157 0.00156 0.00156 -0.00021 0.00084 -0.00021 0.00084 -0.00020 0.00084 -0.00021 0.00084 -0.00020 0.00059 -0.00019 0.00060 -0.00019 0.00060 -0.00019 0.00060 0.00041 0.00082 -0.00067 -0.00026 0.00041 0.00082 -0.00067 -0.00026 -0.00019 -0.00059 -0.00020 -0.00060 -0.00021 -0.00060 -0.00020 -0.00060 0.00042 0.00188 -0.00039 0.00107 0.00042 0.00188 -0.00040 0.00107 -0.00058 -0.00058 -0.00095 0.00022 0.00022 -0.00040 0.00007 0.00007 -0.00002 -0.00002 -0.00013 0.00020 -0.00013 0.00020 0.00022 0.00022 0.00026 0.00026 0.00021 0.00026 0.00021 0.00026 -0.00003 -0.00003 0.00185 -0.00092 -0.00093 -0.00032 0.00019 0.00019 -0.00038 0.00008 0.00008 -0.00016 0.00014 0.00079 -0.00090 0.00014 0.00079 -0.00090 0.00039 0.00039 -0.00078 0.00044 -0.00072 0.00029 0.00044 -0.00072 0.00029 0.00012 0.00071 -0.00080 0.00012 0.00071 -0.00080 0.00012 0.00040 -0.00051 0.00012 0.00040 -0.00051 0.00011 0.00012 0.00021 0.00022 -0.00018 -0.00160 -0.00017 -0.00160 0.00130 0.00130 0.00130 0.00129 -0.00020 0.00089 -0.00019 0.00090 -0.00019 0.00090 -0.00020 0.00089 -0.00016 0.00068 -0.00016 0.00068 -0.00016 0.00069 -0.00016 0.00068 0.00038 0.00079 -0.00074 -0.00033 0.00038 0.00078 -0.00073 -0.00033 -0.00018 -0.00057 -0.00019 -0.00058 -0.00019 -0.00058 -0.00019 -0.00057 0.00035 0.00184 -0.00051 0.00097 0.00035 0.00184 -0.00051 0.00098 2.44096 2.44096 2.80209 2.58352 2.58352 2.81373 2.69061 2.69061 2.68659 2.68659 2.65690 2.06858 2.65690 2.06858 2.66808 2.66808 2.06550 2.06550 2.66699 2.06888 2.66699 2.06888 2.07054 2.07054 2.16592 2.05863 2.05863 2.03369 2.10753 2.10753 2.06813 2.12140 2.12140 2.04038 2.11474 2.08863 2.07932 2.11474 2.08863 2.07932 2.07859 2.07859 2.12600 2.07138 2.12703 2.08474 2.07138 2.12703 2.08474 2.08676 2.11060 2.08534 2.08676 2.11060 2.08534 2.15939 2.01928 2.10450 2.15939 2.01928 2.10450 0.00502 -3.13657 -3.13680 0.00480 0.00059 -3.13589 0.00059 -3.13589 -0.56626 2.57533 2.57533 -0.56626 -3.14093 -0.03342 0.00067 3.10817 -3.14093 -0.03342 0.00066 3.10817 -3.14105 -0.03318 0.00054 3.10841 -3.14105 -0.03318 0.00054 3.10841 -0.00130 3.13135 -3.10898 0.02366 -0.00130 3.13135 -3.10899 0.02366 -3.14095 0.00937 0.00064 -3.13223 -3.14095 0.00936 0.00064 -3.13223 -0.00116 3.13508 -3.10952 0.02671 -0.00116 3.13508 -3.10952 0.02671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000582 0.000101 0.005695 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.134495e-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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 3 3 9 14 15 6 7 8 12 13 10 16 11 17 10 11 18 19 14 20 15 21 22 23 1.292 1.292 1.4833 1.367 1.367 1.4892 1.4238 1.4238 1.4217 1.4217 1.406 1.0945 1.406 1.0945 1.4118 1.4118 1.0929 1.0929 1.4112 1.0947 1.4112 1.0947 1.0957 1.0957 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 1 2 14 6 6 7 5 5 12 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 6 6 14 6 6 15 4 4 12 4 4 13 3 3 3 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 2 9 9 15 7 8 8 12 13 13 10 16 16 11 17 17 10 11 11 9 18 18 9 19 19 14 20 20 15 21 21 12 22 22 13 23 23 123.9923 118.0038 118.0039 116.5401 120.7419 120.7417 118.5164 121.5427 121.5427 116.9146 121.1573 119.6245 119.188 121.1573 119.6244 119.188 119.072 119.0722 121.8559 118.6565 121.9108 119.4305 118.6565 121.9109 119.4305 119.5554 120.8882 119.527 119.5554 120.8882 119.527 123.7172 115.6735 120.6082 123.7173 115.6735 120.6082 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1 1 2 2 15 15 14 14 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 12 12 5 5 16 16 5 5 17 17 3 3 11 11 3 3 10 10 6 6 20 20 6 6 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 9 9 9 9 14 14 15 15 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 10 11 10 11 12 22 13 23 12 13 12 13 10 16 10 16 11 17 11 17 14 20 14 20 15 21 15 21 9 18 9 18 9 19 9 19 7 18 7 18 8 19 8 19 4 22 4 22 4 23 4 0.2815 -179.7188 -179.7375 0.2622 0.0439 -179.5817 0.0437 -179.5816 -32.5189 147.4812 147.4815 -32.5184 -179.9503 -1.9659 0.0494 178.0337 -179.9512 -1.9664 0.0492 178.0339 -179.9598 -1.9403 0.0401 178.0595 -179.9599 -1.9405 0.0402 178.0596 -0.0965 179.368 -178.0895 1.375 -0.0963 179.3681 -178.0897 1.3748 -179.9526 0.5694 0.0477 -179.4303 -179.9521 0.5699 0.0476 -179.4304 -0.0865 179.5214 -178.1331 1.4747 -0.0864 179.5212 -178.1331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 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-0.25312 0.12793 0.48110 -0.12586 1.05304 -1.00150 1.00675 -0.99596 0.23371 0.86591 0.57376 1.91484 -0.01570 0.12025 -0.11632 0.05350 -0.64053 0.38605 0.23103 2.04254 0.00184 -0.05969 -0.16482 -0.38897 0.72885 -0.69346 1.32826 -0.15864 0.03125 -0.14965 -0.31129 -0.20038 -1.13220 0.07272 -0.21431 -0.61799 0.07508 -0.44076 -1.91367 -1.10760 -1.53260 1.54111 -0.30706 0.21490 -1.82980 0.06291 -1.77573 0.73502 2.19970 0.07140 -0.10243 -0.09449 -0.04822 -0.06724 0.05043 -0.01095 0.07540 -0.07987 -0.07439 -0.02516 0.02272 -0.02227 -0.00579 -0.13340 -0.00430 -0.00800 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13260 0.85893 0.98235 0.90719 1.28526 1.02438 1.03983 0.37683 0.24656 0.32931 1.13260 0.85893 0.98235 0.90719 1.28532 1.02439 1.03976 0.37686 0.24656 0.32927 1.15949 0.83052 0.90147 0.55755 1.03402 0.97011 0.98013 0.19003 0.08901 0.24793 1.15977 0.83035 0.89358 0.72941 1.18104 0.89365 0.84882 0.29047 0.00682 0.15624 1.17436 0.81381 0.75920 0.44371 0.92050 0.90127 0.78659 -0.12502 -0.14524 0.12831 1.17435 0.81387 0.75954 0.40510 0.91774 0.88442 0.81194 -0.14200 -0.05040 0.09443 1.17436 0.81397 0.75204 0.55761 0.92693 0.90495 0.79735 0.06639 0.16356 0.21363 1.17436 0.81397 0.75204 0.55760 0.92693 0.90494 0.79736 0.06641 0.16353 0.21364 1.17437 0.81397 0.76835 0.36078 0.78154 0.93901 0.86691 -0.04147 -0.13817 0.13319 1.17437 0.81402 0.75506 0.55448 0.93896 0.90605 0.77851 0.10056 0.13977 0.19360 1.17437 0.81402 0.75506 0.55448 0.93896 0.90605 0.77852 0.10054 0.13979 0.19360 1.17435 0.81398 0.75329 0.54477 0.92947 0.88241 0.82079 0.02835 0.18088 0.21234 1.17435 0.81398 0.75329 0.54475 0.92946 0.88241 0.82079 0.02831 0.18091 0.21234 1.17443 0.81417 0.76896 0.49295 0.92516 0.86152 0.79841 0.15962 0.15226 0.18242 1.17443 0.81417 0.76896 0.49295 0.92518 0.86151 0.79840 0.15962 0.15225 0.18242 0.51477 0.22206 0.51477 0.22206 0.50605 0.20797 0.50605 0.20797 0.51563 0.23127 0.51563 0.23127 0.51514 0.23953 0.51514 0.23952 -2.3893 0.0001 -0.0001 2.3893 -126.3109 -77.6509 -84.3455 0.0037 -0.0006 2.3149 -30.2085 18.4515 11.7569 0.0037 -0.0006 2.3149 -26.7930 0.0127 0.0349 -16.4578 0.0016 0.0105 2.3255 0.0023 0.0127 -10.8411 -6152.6387 -489.4131 -234.3129 0.3061 0.0232 0.1869 5.2503 0.0161 11.8911 -856.8373 -807.5444 -108.7274 89.7235 -0.0076 0.0648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:7,8,10,11,12,13,14,15,5,6,9,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:23O1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s5;s3;s7s9;s8s9;s6;s6;s4s12;s4s13;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281464 0.000000 1.292005 1.292005 0.000000 9.341837 9.341841 8.665294 0.000000 5.040507 5.040512 4.303096 4.362198 0.000000 6.499786 6.499791 5.792269 2.873025 1.489173 0.000000 4.182763 4.804080 3.778923 5.235023 1.423774 2.532269 0.000000 4.804078 4.182770 3.778924 5.235018 1.423774 2.532266 2.447410 0.000000 2.380993 2.380995 1.483308 7.181986 2.819788 4.308961 2.423615 2.423614 0.000000 2.777503 3.653038 2.495671 6.612145 2.464872 3.827325 1.406041 2.831374 1.411773 0.000000 3.653038 2.777509 2.495674 6.612142 2.464872 3.827323 2.831375 1.406042 1.411773 2.467805 0.000000 7.172849 7.491543 6.647368 2.449886 2.540465 1.421696 3.038229 3.772496 5.195947 4.420270 4.957687 0.000000 7.491564 7.172879 6.647360 2.449886 2.540464 1.421695 3.772497 3.038223 5.195940 4.957684 4.420262 2.423281 0.000000 8.577021 8.834473 8.030969 1.367024 3.824292 2.447848 4.422340 4.934948 6.566801 5.816506 6.218180 1.411196 2.761628 0.000000 8.834489 8.577046 8.030963 1.367024 3.824291 2.447848 4.934951 4.422333 6.566796 6.218178 5.816499 2.761627 1.411197 2.325406 0.000000 4.834685 5.770357 4.655368 5.042491 2.183074 2.746019 1.094541 3.441405 3.414968 2.162410 3.925571 2.766564 4.056669 4.066034 4.997566 0.000000 5.770354 4.834691 4.655371 5.042482 2.183073 2.746014 3.441405 1.094542 3.414968 3.925570 2.162410 4.056665 2.766554 4.997560 4.066024 4.350087 0.000000 2.431637 3.974248 2.691697 7.391355 3.464983 4.720106 2.189944 3.923862 2.168810 1.092877 3.447260 5.111590 5.911816 6.489146 7.111252 2.517773 5.018040 0.000000 3.974250 2.431644 2.691702 7.391350 3.464983 4.720104 3.923863 2.189944 2.168810 3.447260 1.092876 5.911819 5.111580 7.111252 6.489136 5.018041 2.517774 4.331512 0.000000 6.777595 7.367051 6.412484 3.421491 2.782550 2.194856 2.796885 4.091907 5.043007 4.085582 5.067790 1.094666 3.431061 2.170811 3.854781 2.303332 4.582963 4.606756 6.079211 0.000000 7.367094 6.777650 6.412469 3.421492 2.782549 2.194856 4.091906 2.796877 5.042995 5.067782 4.085568 3.431062 1.094667 3.854782 2.170811 4.582965 2.303321 6.079203 4.606739 4.363923 0.000000 9.232471 9.657242 8.787738 2.089777 4.719451 3.447027 5.115630 5.895378 7.355248 6.487634 7.123347 2.183258 3.856882 1.095698 3.301698 4.589903 6.014875 7.043315 8.046901 2.508713 4.949474 0.000000 9.657272 9.232509 8.787727 2.089776 4.719450 3.447026 5.895379 5.115623 7.355240 7.123343 6.487624 3.856882 2.183258 3.301698 1.095698 6.014881 4.589892 8.046898 7.043301 4.949473 2.508713 4.171621 0.000000 2.3061790 0.2515965 0.2302540 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5084 LenP2D= 17516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.99D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.653320964973 -682.642902147333 0.010418817640 -675.900054030608 6.742848116725 -675.900122316591 -0.000068285983 -670.751599619885 5.148522696706 -670.860750731515 -0.109151111631 -677.561437296004 -6.700686564489 -682.392375886992 -4.830938590987 -682.386067730100 0.006308156892 -682.938531828361 -0.552464098261 -682.945975367578 -0.007443539218 -682.948887423389 -0.002912055811 -682.949381028797 -0.000493605408 -682.949412700100 -0.000031671303 -682.949419447564 -0.000006747464 -682.949420127682 -0.000000680118 -682.949420547511 -0.000000419830 -682.949423936927 -0.000003389416 -682.949422663737 0.000001273190 -682.949444130769 -0.000021467032 -682.949444700905 -0.000000570136 -682.949444813083 -0.000000112178 -682.949444825271 -0.000000012189 -682.949444826585 -0.000000001314 -682.949444826684 -0.000000000099 -682.949444826671 0.000000000013 -682.949444827 26 6.805948680795e+02 -3.331254306002e+03 1.098195489403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.40029879e-01 5.79205320e-05 -4.77512116e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.042513063 0.077953794 -0.037092973 0.042499329 -0.077965471 0.037083103 -0.069162225 0.000015791 0.000020795 -0.012274672 -0.000005299 -0.000004462 -0.011325643 0.000000424 0.000000921 0.012595245 -0.000013663 -0.000006825 -0.001732737 0.006382323 -0.000231594 -0.001738175 -0.006376459 0.000235170 -0.010513358 -0.000007111 -0.000011775 0.011569344 0.009675090 -0.004353714 0.011570216 -0.009675024 0.004354668 -0.004812567 0.007140783 0.001789943 -0.004797640 -0.007128466 -0.001781675 -0.003744720 0.003801026 0.002362429 -0.003763598 -0.003794508 -0.002357599 -0.001484841 0.001271025 -0.001037409 -0.001485254 -0.001272545 0.001033876 0.000280950 -0.002021622 0.000741761 0.000281783 0.002020987 -0.000742912 0.002278159 0.003144036 0.002569375 0.002277127 -0.003144988 -0.002570489 0.000484385 -0.000746978 -0.000325533 0.000485831 0.000746857 0.000324920 0.077965471 0.018927330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -682.966181969356 -682.966357135811 -0.000175166456 -682.966343860365 0.000013275447 -682.966360567153 -0.000016706788 -682.966326694686 0.000033872467 -682.966322434324 0.000004260362 -682.966326803141 -0.000004368817 -682.966326969537 -0.000000166396 -682.966326982638 -0.000000013101 -682.966326993523 -0.000000010885 -682.966326993582 -0.000000000059 -682.966326993611 -0.000000000029 -682.966326993634 -0.000000000024 -682.966326994 13 6.797984952029e+02 -3.307455370177e+03 1.086818541682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807541 -18.807532 -14.218349 -14.017246 -9.987869 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1.882640 2.354688 1.813953 1.390410 1.443295 1.815663 2.410216 1.816422 1.322303 1.762342 1.982296 1.489821 1.434278 1.508764 1.311832 1.395929 2.035637 1.485613 1.951593 1.665443 1.254045 1.131492 1.115739 2.155074 1.671670 1.325126 1.268961 2.488490 0.994598 1.822927 1.321099 1.436635 1.523432 1.435739 1.474587 1.233822 2.159114 1.824213 1.782322 1.623944 1.760482 1.776617 2.178099 1.826299 1.931262 2.165926 2.127294 1.603568 2.619936 1.580604 1.818643 2.264090 1.908394 1.993913 2.107680 2.071676 2.100589 2.393961 2.397790 2.718939 2.591982 2.709669 3.395764 2.769990 2.079305 2.246899 2.103700 2.065380 2.537356 2.404955 2.242472 2.250262 2.109503 2.185362 2.192112 2.526368 2.826759 2.419728 2.690322 2.850450 2.668240 2.920546 2.912612 3.090149 3.026166 2.925804 3.080964 2.838190 3.073066 2.503938 2.508736 2.613311 3.070975 2.699024 2.721377 3.982984 2.968944 3.587330 4.838965 5.362446 57.411048 57.405034 57.407002 57.409644 57.407104 57.401621 57.397586 57.399910 57.398810 57.385146 57.380114 80.066779 80.070082 105.851839 105.838749 6.797984952029D+02 PT1187S 2018-02-21T07:45:42.000+01:00 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 O O N N C C C C C C C C C C C H H H H H H H H -0.183229 -0.183229 0.039744 0.009849 0.342508 0.331009 -0.370783 -0.370781 0.341523 -0.355379 -0.355379 -0.340626 -0.340604 -0.329900 -0.329902 0.263172 0.263172 0.285984 0.285984 0.253102 0.253102 0.245330 0.245332 0.00000 -9.96328 -9.96023 -9.95567 -9.95566 -9.95130 -9.95128 -9.94792 -9.94790 -9.93894 -9.93892 -1.11640 -0.96103 -0.88324 -0.83332 -0.78245 -0.73665 -0.72239 -0.71237 -0.66076 -0.60497 -0.58856 -0.57983 -0.55031 -0.51487 -0.49000 -0.47585 -0.47155 -0.45126 -0.44993 -0.43071 -0.42843 -0.41978 -0.41810 -0.40374 -0.38063 -0.36358 -0.36093 -0.35199 -0.33391 -0.30018 -0.27750 -0.26814 -0.26417 -0.26125 -0.25239 -0.24538 -0.21954 -0.14863 -0.09450 -0.07972 -0.06942 -0.04085 0.04508 0.05036 0.07616 0.07863 0.08605 0.10299 0.11541 0.12851 0.13151 0.13199 0.14313 0.15209 0.15788 0.17201 0.17519 0.18614 0.19836 0.20068 0.21744 0.23881 0.25552 0.25756 0.25970 0.27208 0.29174 0.29227 0.30237 0.30277 0.31200 0.32045 0.32477 0.33108 0.33900 0.34506 0.35540 0.35662 0.35882 0.36873 0.37701 0.39896 0.40285 0.40914 0.41179 0.42493 0.43587 0.44953 0.45043 0.46808 0.48293 0.49466 0.52125 0.53330 0.54835 0.55853 0.56315 0.58156 0.59718 0.60310 0.61579 0.62265 0.63524 0.65392 0.66955 0.68113 0.70505 0.71642 0.74132 0.76604 0.82752 0.83051 0.86176 0.86630 0.87935 0.90530 0.92316 0.92866 0.93704 0.99371 1.01554 1.02686 1.02967 1.11885 1.14338 1.14633 1.17446 1.21607 1.26874 1.31667 1.33138 1.36456 1.42918 1.47266 1.53536 1.73319 22.23076 22.41895 22.49256 22.51282 22.53616 22.57120 22.64549 22.64836 22.67972 22.69867 22.74226 31.33404 31.49036 41.44105 41.54578 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80754 -18.80753 -14.21835 -14.01725 -9.98787 -9.96328 -9.96023 -9.95567 -9.95566 -9.95130 -9.95128 -9.94792 -9.94790 -9.93894 -9.93892 -1.11640 -0.96103 -0.88324 -0.83332 -0.78245 -0.73665 -0.72239 -0.71237 -0.66076 -0.60497 -0.58856 -0.57983 -0.55031 -0.51487 -0.49000 -0.47585 -0.47155 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13277 0.85882 0.99178 0.93086 1.26960 0.97963 1.03524 0.39661 0.24593 0.36419 1.13277 0.85882 0.99178 0.93086 1.26967 0.97961 1.03518 0.39665 0.24592 0.36416 1.15967 0.83047 0.89517 0.64526 1.00544 0.94226 0.95972 0.17730 0.05789 0.30042 1.15983 0.83029 0.89718 0.74611 1.16995 0.91312 0.82112 0.28473 -0.06545 0.23842 1.17440 0.81383 0.75867 0.46745 0.91210 0.91678 0.75969 -0.12079 -0.25183 0.18510 1.17439 0.81390 0.75924 0.42645 0.90864 0.91090 0.77343 -0.13838 -0.14943 0.16801 1.17437 0.81400 0.75101 0.57539 0.92261 0.92421 0.76809 0.07261 0.13339 0.22832 1.17437 0.81400 0.75101 0.57539 0.92261 0.92420 0.76809 0.07264 0.13336 0.22832 1.17440 0.81399 0.76921 0.36567 0.77093 0.95357 0.84638 -0.07068 -0.20441 0.19832 1.17438 0.81402 0.75473 0.56933 0.93433 0.93142 0.74852 0.10844 0.12532 0.20863 1.17438 0.81402 0.75473 0.56933 0.93431 0.93143 0.74852 0.10843 0.12534 0.20863 1.17437 0.81400 0.75192 0.56038 0.92552 0.91093 0.78260 0.02581 0.15211 0.22790 1.17437 0.81400 0.75192 0.56038 0.92552 0.91093 0.78260 0.02578 0.15214 0.22790 1.17444 0.81415 0.76844 0.50432 0.92112 0.89470 0.76280 0.16178 0.12978 0.20823 1.17444 0.81415 0.76844 0.50432 0.92113 0.89468 0.76280 0.16179 0.12977 0.20823 0.51445 0.23196 0.51445 0.23196 0.50619 0.20506 0.50619 0.20506 0.51390 0.24593 0.51390 0.24593 0.51557 0.23873 0.51557 0.23873 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 O O N N C C C C C C C C C C C H H H H H H H H -0.205420 -0.205420 0.026415 0.004719 0.384610 0.352861 -0.364002 -0.364002 0.382633 -0.369131 -0.369131 -0.325536 -0.325536 -0.339750 -0.339750 0.253593 0.253593 0.288755 0.288755 0.240176 0.240176 0.245696 0.245696 0.00000 -1.13699560e+00 6.88278607e-05 -1.35499342e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8900 0.0002 -0.0003 2.8900 -128.6271 -75.1121 -87.4760 0.0044 -0.0009 1.7509 -31.5554 21.9596 9.5958 0.0044 -0.0009 1.7509 -43.7417 0.0136 0.0338 -25.1472 0.0015 0.0069 9.0226 0.0020 0.0108 -8.9862 -6409.8882 -564.6986 -141.0603 0.3233 -0.0004 0.1821 1.2843 0.0040 -0.5132 -881.4440 -837.7866 -126.7675 57.0348 -0.0055 0.0639 0 -682.966327 3.501E-9 1.521E-4 -23.4606634,16.3264451,7.1342183,0.0032933,-0.0006582,1.3017584 C01 [X(C11H8N2O2)] -1.1369956 0.0000688 -0.0001355 @ -0.000488069 -0.000155864 0.000019537 -0.000488355 0.000149257 -0.000048899 0.000738224 0.000009491 0.000041816 -0.000154495 0.000000138 0.000000205 -0.000136148 -0.000000184 -0.000000566 0.000054312 0.000000451 0.000000391 -0.000056220 -0.000089910 -0.000060339 -0.000055848 0.000090088 0.000061763 0.000395556 -0.000002562 -0.000010950 -0.000064272 -0.000104670 0.000007626 -0.000064328 0.000104020 -0.000010515 0.000194769 -0.000119761 0.000006500 0.000194388 0.000119419 -0.000006628 -0.000103990 0.000038388 0.000089026 -0.000103759 -0.000038447 -0.000089571 0.000041704 0.000127100 0.000011516 0.000041753 -0.000126949 -0.000011209 -0.000019310 0.000111956 -0.000017267 -0.000019280 -0.000111986 0.000017344 -0.000020653 0.000136354 0.000020665 -0.000020724 -0.000136295 -0.000020592 0.000067396 0.000047174 -0.000033429 0.000067351 -0.000047209 0.000033575 192.1298999999999 AuxInfo=1/0/N:7,8,10,11,12,13,14,15,5,6,9,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:23O1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s5;s3;s7s9;s8s9;s6;s6;s4s12;s4s13;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000259219 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,14,15,5,6,9,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:23O1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s5;s3;s7s9;s8s9;s6;s6;s4s12;s4s13;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16396.inp" -scrdir="/scratch/" chk=000259219-Freq.chk nprocshared=4 mem=7GB #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 000259219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000739 0.000152 0.006973 0.002452 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.313110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.8720074078 166 392 166 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 23 23 23 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 0 192.1298999999999 AuxInfo=1/0/N:7,8,10,11,12,13,14,15,5,6,9,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:23O1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s5;s3;s7s9;s8s9;s6;s6;s4s12;s4s13;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281464 0.000000 1.292005 1.292005 0.000000 9.341837 9.341841 8.665294 0.000000 5.040506 5.040511 4.303095 4.362199 0.000000 6.499785 6.499790 5.792268 2.873026 1.489173 0.000000 4.182763 4.804080 3.778922 5.235023 1.423775 2.532269 0.000000 4.804078 4.182771 3.778924 5.235018 1.423774 2.532266 2.447410 0.000000 2.380993 2.380995 1.483307 7.181987 2.819788 4.308961 2.423615 2.423615 0.000000 2.777502 3.653037 2.495671 6.612146 2.464872 3.827325 1.406042 2.831374 1.411773 0.000000 3.653037 2.777509 2.495674 6.612142 2.464872 3.827323 2.831375 1.406042 1.411773 2.467805 0.000000 7.172848 7.491543 6.647367 2.449886 2.540465 1.421695 3.038229 3.772496 5.195947 4.420270 4.957687 0.000000 7.491564 7.172879 6.647360 2.449886 2.540465 1.421696 3.772498 3.038222 5.195941 4.957684 4.420262 2.423281 0.000000 8.577020 8.834472 8.030968 1.367024 3.824292 2.447848 4.422340 4.934948 6.566801 5.816507 6.218180 1.411197 2.761628 0.000000 8.834489 8.577046 8.030962 1.367024 3.824292 2.447848 4.934951 4.422333 6.566796 6.218179 5.816499 2.761628 1.411196 2.325406 0.000000 4.834685 5.770357 4.655368 5.042491 2.183074 2.746019 1.094542 3.441405 3.414969 2.162410 3.925571 2.766564 4.056669 4.066034 4.997566 0.000000 5.770353 4.834691 4.655371 5.042482 2.183073 2.746014 3.441405 1.094541 3.414969 3.925570 2.162410 4.056664 2.766554 4.997560 4.066024 4.350087 0.000000 2.431637 3.974248 2.691697 7.391355 3.464982 4.720105 2.189943 3.923862 2.168809 1.092876 3.447260 5.111589 5.911816 6.489145 7.111252 2.517773 5.018040 0.000000 3.974250 2.431644 2.691702 7.391350 3.464983 4.720104 3.923863 2.189944 2.168810 3.447260 1.092876 5.911819 5.111580 7.111252 6.489136 5.018041 2.517774 4.331512 0.000000 6.777595 7.367050 6.412484 3.421491 2.782550 2.194856 2.796885 4.091907 5.043007 4.085582 5.067790 1.094666 3.431061 2.170810 3.854781 2.303333 4.582963 4.606755 6.079211 0.000000 7.367093 6.777650 6.412469 3.421493 2.782550 2.194857 4.091907 2.796876 5.042995 5.067782 4.085568 3.431062 1.094667 3.854783 2.170812 4.582966 2.303321 6.079202 4.606739 4.363923 0.000000 9.232470 9.657242 8.787737 2.089777 4.719451 3.447027 5.115630 5.895377 7.355248 6.487634 7.123347 2.183258 3.856882 1.095698 3.301698 4.589902 6.014875 7.043314 8.046901 2.508712 4.949475 0.000000 9.657271 9.232509 8.787727 2.089776 4.719450 3.447026 5.895379 5.115622 7.355240 7.123343 6.487623 3.856881 2.183258 3.301697 1.095697 6.014880 4.589892 8.046897 7.043301 4.949473 2.508713 4.171621 0.000000 C11H8N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:7,8,10,11,12,13,14,15,5,6,9,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:23O1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s5;s3;s7s9;s8s9;s6;s6;s4s12;s4s13;s7;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3061788 0.2515965 0.2302540 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5084 LenP2D= 17516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.99D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.656685568623 -682.654581597066 0.002103971557 -676.076116449830 6.578465147236 -682.463373805620 -6.387257355790 -680.801196094491 1.662177711129 -682.946266100379 -2.145070005888 -682.959240726914 -0.012974626535 -682.965144353692 -0.005903626778 -682.965973243978 -0.000828890286 -682.966189471564 -0.000216227586 -682.966271997572 -0.000082526008 -682.966333188954 -0.000061191381 -682.966343542055 -0.000010353102 -682.966356860846 -0.000013318791 -682.966326342744 0.000030518102 -682.966325388640 0.000000954104 -682.966326711201 -0.000001322561 -682.966326694471 0.000000016731 -682.966326727189 -0.000000032718 -682.966326746615 -0.000000019426 -682.966326747540 -0.000000000925 -682.966326747652 -0.000000000112 -682.966326747671 -0.000000000019 -682.966326748 23 6.797984970704e+02 -3.307455371294e+03 1.086818540068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.23D-15 1.39D-09 XBig12= 7.79D+02 2.22D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 5.64D+02 6.25D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 9.97D-01 1.19D-01. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 2.07D-03 6.95D-03. 61 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 4.24D-07 9.67D-05. 17 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 4.00D-11 1.04D-06. 1 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 1.23D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.530 0.000 138.301 0.001 0.610 60.733 485.207 0.000 364.265 0.002 -10.969 100.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037.400S 2018-02-21T07:50:08.000+01:00 -18.80754 -18.80753 -14.21835 -14.01725 -9.98787 -9.96328 -9.96023 -9.95567 -9.95566 -9.95130 -9.95128 -9.94792 -9.94790 -9.93894 -9.93892 -1.11640 -0.96103 -0.88324 -0.83332 -0.78245 -0.73665 -0.72239 -0.71237 -0.66076 -0.60497 -0.58856 -0.57983 -0.55031 -0.51487 -0.49000 -0.47585 -0.47155 -0.45126 -0.44993 -0.43071 -0.42843 -0.41978 -0.41810 -0.40374 -0.38063 -0.36358 -0.36093 -0.35199 -0.33391 -0.30018 -0.27750 -0.26814 -0.26417 -0.26125 -0.25239 -0.24538 -0.21954 -0.14863 -0.09450 -0.07972 -0.06942 -0.04085 0.04508 0.05036 0.07616 0.07863 0.08605 0.10299 0.11541 0.12851 0.13151 0.13199 0.14313 0.15209 0.15788 0.17201 0.17519 0.18614 0.19836 0.20068 0.21744 0.23881 0.25552 0.25756 0.25970 0.27208 0.29174 0.29227 0.30237 0.30277 0.31200 0.32045 0.32477 0.33108 0.33900 0.34506 0.35541 0.35662 0.35882 0.36873 0.37701 0.39896 0.40285 0.40914 0.41179 0.42493 0.43587 0.44953 0.45043 0.46808 0.48293 0.49466 0.52125 0.53330 0.54835 0.55853 0.56315 0.58156 0.59718 0.60310 0.61579 0.62265 0.63524 0.65392 0.66955 0.68113 0.70506 0.71642 0.74132 0.76604 0.82752 0.83051 0.86176 0.86630 0.87935 0.90530 0.92316 0.92866 0.93704 0.99371 1.01554 1.02686 1.02967 1.11885 1.14338 1.14633 1.17446 1.21607 1.26874 1.31666 1.33138 1.36456 1.42918 1.47266 1.53536 1.73319 22.23076 22.41895 22.49256 22.51282 22.53616 22.57120 22.64549 22.64836 22.67972 22.69867 22.74226 31.33404 31.49036 41.44105 41.54578 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 O O N N C C C C C C C C C C C H H H H H H H H -0.205420 -0.205420 0.026415 0.004719 0.384612 0.352859 -0.364002 -0.364003 0.382634 -0.369132 -0.369132 -0.325534 -0.325533 -0.339751 -0.339752 0.253593 0.253593 0.288756 0.288756 0.240176 0.240175 0.245696 0.245696 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 N N C C C C C C C C C C C -0.205420 -0.205420 0.026415 0.004719 0.384612 0.352859 -0.110409 -0.110410 0.382634 -0.080376 -0.080376 -0.085358 -0.085358 -0.094056 -0.094056 0.00000 -1.13699559e+00 -2.82561056e-05 -1.37621337e-04 2.52529661e+02 1.47527211e-04 1.38301188e+02 5.34487179e-04 6.10279086e-01 6.07325638e+01 -6.4120 -2.9889 0.0003 0.0005 0.0006 0.8357 52.3475 53.9993 78.5422 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 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 52.3467 53.9989 78.5036 96.8752 163.8703 226.3824 242.4582 300.6869 368.0612 389.8894 410.7372 450.8010 477.6638 514.8174 556.4195 625.2657 635.9909 661.9460 669.6397 726.7203 735.4511 751.5248 796.5063 822.6103 847.4281 870.9254 880.1616 961.0917 965.7805 975.7177 987.2473 992.8576 1000.8326 1021.6350 1064.0285 1091.9271 1094.3173 1114.4949 1185.7962 1219.2765 1229.1017 1288.5216 1294.3492 1303.0682 1326.4799 1359.8058 1386.6575 1410.2046 1417.1461 1459.1790 1492.0574 1541.1716 1585.1235 1592.1088 1608.8289 3134.2599 3135.5897 3152.2093 3154.5126 3158.8624 3163.9916 3185.1660 3187.6747 6.3188 8.1075 4.5744 6.7408 6.9841 6.9953 9.6632 6.3005 2.5003 4.8671 2.8972 8.2848 4.6641 5.4884 3.1971 7.0354 8.2726 6.8591 4.4587 7.4724 4.2159 3.0331 8.5386 1.4283 1.2467 1.7373 1.2531 5.8928 1.3680 1.5403 1.3428 1.4170 3.9732 3.5140 2.0616 1.6413 3.0537 1.3220 1.4552 3.1021 1.4176 3.0207 3.0476 1.4480 1.8093 4.6135 3.6091 3.3550 3.3007 1.9037 2.6379 6.9286 5.5528 7.9610 6.2171 1.0868 1.0896 1.0907 1.0904 1.0945 1.0980 1.0948 1.0961 0.0102 0.0139 0.0166 0.0373 0.1105 0.2112 0.3347 0.3356 0.1996 0.4359 0.2880 0.9920 0.6270 0.8570 0.5832 1.6206 1.9715 1.7708 1.1780 2.3251 1.3435 1.0093 3.1916 0.5694 0.5275 0.7764 0.5719 3.2070 0.7518 0.8640 0.7711 0.8230 2.3449 2.1610 1.3752 1.1530 2.1546 0.9674 1.2055 2.7172 1.2618 2.9549 3.0082 1.4486 1.8757 5.0262 4.0888 3.9310 3.9056 2.3882 3.4600 9.6962 8.2203 11.8896 9.4811 6.2900 6.3120 6.3853 6.3932 6.4350 6.4761 6.5438 6.5619 0.0031 3.4854 0.0124 3.6680 0.4955 0.7848 0.0007 3.5907 0.1560 1.9014 0.0304 7.4300 14.3464 2.8293 5.3457 0.1177 1.8609 0.7483 21.1018 32.2358 10.2161 3.9891 15.9524 94.2449 0.0286 27.4021 0.6864 0.8472 0.1024 1.1648 3.5688 0.8213 2.1701 0.9749 6.5786 0.2369 19.7370 15.3198 106.9694 264.1419 69.4810 1.9762 4.7560 0.0226 0.4770 65.8209 57.8819 19.4035 17.4062 15.4816 2.2793 19.4116 49.7229 0.9976 55.8832 12.9085 14.5916 2.9256 2.0840 35.0244 1.0666 0.0057 4.1214 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.07 0.32 0.00 -0.07 -0.32 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.05 0.00 -0.01 -0.05 -0.01 0.07 -0.20 -0.01 -0.07 0.20 -0.01 0.07 -0.20 -0.01 -0.07 0.20 0.01 0.01 0.05 0.01 -0.01 -0.05 0.00 0.02 0.10 0.00 -0.02 -0.10 -0.02 0.13 -0.35 -0.02 -0.13 0.35 -0.01 0.13 -0.36 -0.01 -0.13 0.36 0.01 0.05 0.24 -0.01 0.05 0.24 0.00 0.03 0.14 0.00 0.01 0.28 0.00 -0.03 -0.26 0.00 -0.01 -0.15 0.01 -0.04 -0.25 -0.01 -0.04 -0.25 0.00 -0.01 -0.08 0.01 -0.03 -0.16 -0.01 -0.03 -0.16 0.07 0.00 -0.05 -0.07 0.00 -0.05 0.07 0.01 0.17 -0.07 0.01 0.17 0.01 -0.04 -0.28 -0.01 -0.04 -0.28 0.01 -0.02 -0.12 -0.01 -0.02 -0.12 0.13 -0.01 -0.12 -0.13 -0.01 -0.12 0.12 0.01 0.26 -0.12 0.01 0.26 0.01 -0.04 -0.19 0.01 0.04 0.19 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.20 0.01 -0.04 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