Gaussian 09 GINC-KIMIK2074 CBGUSER 000254008 EM64L-G09RevD.01 14-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 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.2,14.1/rA:26O1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;s3;s8;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14762.inp" -scrdir="/scratch/" chk=000254008.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254008 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 7 3 7 20 8 5 6 7 15 6 16 17 18 19 9 21 10 11 12 22 13 23 14 24 14 25 26 1.2042 1.3681 1.4324 1.0266 1.3063 1.5217 1.5216 1.5067 1.0987 1.5101 1.0899 1.0888 1.0887 1.0924 1.477 1.0998 1.4072 1.4052 1.3961 1.0879 1.3969 1.0935 1.3992 1.0886 1.3981 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 7 2 5 5 6 6 7 4 4 6 6 16 4 4 5 5 18 1 1 2 3 3 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 4 4 4 4 4 5 5 5 5 5 6 6 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 7 20 20 8 7 15 7 15 15 16 17 16 17 17 18 19 18 19 19 2 4 4 9 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 118.5498 121.6614 119.7761 119.3158 119.9019 119.1901 118.2195 118.4459 112.2181 119.4963 119.0538 119.4201 119.9601 110.6345 119.0551 118.7785 120.2823 119.8234 110.5971 123.7648 125.5007 110.7272 119.0076 125.8662 115.1262 118.4873 121.9488 119.5639 120.0256 120.3159 119.6585 120.0244 119.7782 120.1974 120.2448 119.8363 119.9189 120.2788 119.6938 120.0274 119.8625 120.0434 120.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 20 3 3 20 20 2 2 7 7 15 15 7 7 15 15 5 5 6 6 15 15 16 16 17 17 3 3 21 21 8 8 11 11 8 8 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 7 7 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 8 1 4 1 4 9 21 16 17 16 17 18 19 18 19 1 2 1 2 1 2 18 19 18 19 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 179.2293 0.5267 -0.8751 178.185 177.8526 -3.0873 179.8197 -0.1595 -1.9527 -142.9781 143.2241 2.1987 139.7929 -0.0524 -1.3559 -141.2012 -105.2405 75.7193 -36.0884 144.8714 107.3418 -71.6985 -142.5042 1.0397 -0.1273 143.4166 179.6114 -0.3943 -0.4072 179.5871 179.996 -0.0045 0.0015 -179.9989 -179.994 0.0151 0.0003 -179.9907 -0.003 179.9999 179.9974 0.0003 -0.0006 179.9982 179.9903 -0.0108 0.0027 -179.9955 179.9998 0.0016 -0.0009 179.9974 -179.9997 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 134 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5154 LenP2D= 17302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.32D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.01064 0.01238 0.01411 0.01721 0.01727 0.01739 0.01832 0.02020 0.02065 0.02076 0.02104 0.02107 0.02115 0.02121 0.02123 0.02228 0.02853 0.02949 0.03085 0.03482 0.03667 0.03914 0.08238 0.09889 0.10534 0.14905 0.15894 0.16000 0.16000 0.16001 0.16004 0.16009 0.16148 0.16760 0.17168 0.21408 0.22000 0.22001 0.22151 0.23443 0.23704 0.24949 0.25172 0.25586 0.27375 0.29142 0.30120 0.31934 0.33784 0.33855 0.34410 0.34563 0.34847 0.34908 0.34952 0.34969 0.34999 0.35037 0.35243 0.35517 0.40030 0.41414 0.41639 0.43291 0.44888 0.45803 0.45877 0.50073 0.53070 0.67261 0.92585 RFO step: Lambda=-4.37775772D-07. 1 2 3 0.00163522 0.00000248 0.00000000 0.00000220 0.00000195 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.37947 2.60903 2.66704 1.95109 2.48896 2.92669 2.92448 2.83870 2.07089 2.87349 2.06601 2.06610 2.06610 2.06600 2.77469 2.09957 2.68767 2.69292 2.66707 2.07442 2.65986 2.06874 2.67212 2.07042 2.68002 2.07062 2.07054 2.11420 2.10296 2.06601 2.04990 2.04002 2.04110 2.04027 2.04245 2.04773 2.01604 2.04597 2.04488 2.07915 2.02211 2.04751 2.01419 2.07933 2.04420 2.02211 2.15678 2.15382 1.97259 2.11460 2.13435 2.03424 2.08152 2.12251 2.07916 2.10378 2.08745 2.09195 2.09651 2.06893 2.11775 2.09469 2.09288 2.09562 2.10223 2.08963 2.09132 2.08999 2.09647 2.09672 3.13359 -0.00312 -0.00042 -3.13987 3.13639 -0.00307 -3.14046 -0.00039 -0.02655 -2.50651 2.53255 0.05260 2.50690 0.02741 -0.05493 -2.53442 -0.59934 2.54012 0.56693 -2.57680 3.12698 -0.01675 -2.57891 0.00144 0.00236 2.58271 3.13489 -0.00543 -0.00526 3.13761 -3.13979 0.00105 0.00056 3.14140 3.13999 -0.00092 -0.00033 -3.14124 -0.00038 3.14123 -3.14122 0.00039 -0.00007 3.14158 3.14082 -0.00072 -0.00003 -3.14146 3.14154 0.00011 0.00025 -3.14150 -3.14139 0.00004 0.00016 -0.00005 -0.00011 0.00000 0.00005 -0.00016 -0.00001 -0.00010 0.00005 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00005 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00004 0.00006 -0.00007 0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00004 0.00002 -0.00005 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00019 0.00020 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00005 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00014 0.00001 -0.00002 0.00010 0.00024 -0.00014 -0.00017 0.00003 0.00006 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00003 -0.00003 -0.00006 0.00000 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00012 0.00012 0.00015 -0.00003 0.00000 0.00020 -0.00015 -0.00001 0.00005 -0.00025 0.00000 -0.00011 0.00023 -0.00007 -0.00010 -0.00004 -0.00030 0.00027 0.00002 -0.00044 0.00038 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00039 0.00053 -0.00004 0.00037 -0.00018 0.00023 0.00009 0.00005 0.00032 0.00019 0.00025 0.00012 0.00011 -0.00015 0.00006 -0.00020 -0.00268 -0.00309 -0.00263 -0.00303 -0.00262 -0.00302 0.00001 -0.00003 0.00030 0.00026 0.00035 0.00033 0.00039 0.00037 -0.00007 0.00002 -0.00005 0.00004 0.00001 0.00005 -0.00001 0.00003 0.00007 0.00006 -0.00002 -0.00003 0.00004 0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00013 -0.00020 -0.00038 0.00004 0.00002 -0.00084 -0.00009 -0.00010 0.00013 0.00012 -0.00006 0.00004 0.00003 -0.00006 -0.00013 0.00001 0.00001 0.00010 0.00001 -0.00003 -0.00006 -0.00001 -0.00006 -0.00001 0.00004 -0.00002 -0.00001 -0.00038 0.00023 0.00014 -0.00052 0.00013 0.00023 0.00038 -0.00024 -0.00038 -0.00023 0.00017 0.00015 -0.00020 0.00002 -0.00042 0.00041 -0.00023 0.00025 0.00012 -0.00005 -0.00040 0.00045 -0.00005 -0.00018 0.00024 0.00007 -0.00001 -0.00006 0.00003 -0.00005 0.00002 0.00002 -0.00009 0.00008 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 -0.00001 0.00002 -0.00001 -0.00032 0.00088 0.00103 0.00108 -0.00015 -0.00010 0.00007 -0.00018 0.00016 0.00020 0.00000 0.00004 0.00016 -0.00005 0.00069 0.00048 0.00066 0.00062 0.00110 0.00105 0.00062 0.00057 -0.00086 -0.00056 -0.00090 -0.00060 -0.00001 0.00003 0.00022 0.00026 0.00011 -0.00002 0.00007 -0.00006 0.00007 -0.00005 0.00011 -0.00001 -0.00017 -0.00007 -0.00005 0.00005 -0.00018 -0.00005 -0.00005 0.00007 0.00011 0.00007 0.00001 -0.00003 0.00007 0.00011 -0.00006 -0.00002 0.00029 -0.00006 -0.00037 0.00002 0.00012 -0.00059 -0.00023 -0.00027 0.00016 0.00018 -0.00008 0.00000 0.00002 -0.00004 -0.00014 -0.00002 -0.00003 0.00011 -0.00003 -0.00005 -0.00012 -0.00001 -0.00012 -0.00003 0.00001 -0.00004 -0.00003 -0.00037 0.00011 0.00026 -0.00037 0.00011 0.00022 0.00058 -0.00039 -0.00039 -0.00018 -0.00008 0.00015 -0.00031 0.00025 -0.00048 0.00031 -0.00027 -0.00005 0.00039 -0.00002 -0.00083 0.00084 -0.00004 -0.00022 0.00026 0.00009 -0.00002 -0.00008 0.00003 -0.00006 0.00002 0.00002 -0.00010 0.00008 0.00002 0.00000 -0.00002 0.00001 0.00008 -0.00009 0.00000 0.00003 -0.00003 0.00007 0.00142 0.00099 0.00145 -0.00033 0.00013 0.00015 -0.00013 0.00048 0.00039 0.00025 0.00016 0.00027 -0.00020 0.00074 0.00028 -0.00202 -0.00248 -0.00153 -0.00198 -0.00200 -0.00245 -0.00085 -0.00059 -0.00060 -0.00034 0.00034 0.00036 0.00061 0.00063 0.00004 0.00000 0.00002 -0.00002 0.00008 0.00000 0.00010 0.00002 -0.00010 -0.00001 -0.00006 0.00003 -0.00013 -0.00002 -0.00005 0.00007 0.00007 0.00004 -0.00002 -0.00005 0.00005 0.00007 -0.00007 -0.00004 2.37977 2.60897 2.66667 1.95110 2.48908 2.92609 2.92425 2.83842 2.07106 2.87367 2.06593 2.06611 2.06612 2.06596 2.77455 2.09955 2.68764 2.69303 2.66704 2.07436 2.65975 2.06873 2.67201 2.07039 2.68003 2.07059 2.07051 2.11382 2.10307 2.06627 2.04953 2.04013 2.04133 2.04085 2.04206 2.04734 2.01587 2.04589 2.04503 2.07884 2.02236 2.04702 2.01450 2.07906 2.04416 2.02250 2.15676 2.15299 1.97344 2.11455 2.13413 2.03450 2.08161 2.12249 2.07908 2.10382 2.08739 2.09197 2.09653 2.06883 2.11782 2.09471 2.09288 2.09560 2.10224 2.08971 2.09123 2.08999 2.09650 2.09669 3.13365 -0.00170 0.00057 -3.13842 3.13606 -0.00294 -3.14031 -0.00052 -0.02608 -2.50611 2.53280 0.05276 2.50717 0.02721 -0.05419 -2.53415 -0.60136 2.53764 0.56540 -2.57878 3.12498 -0.01920 -2.57976 0.00084 0.00176 2.58236 3.13523 -0.00507 -0.00465 3.13824 -3.13976 0.00105 0.00057 3.14138 3.14007 -0.00092 -0.00023 -3.14122 -0.00048 3.14122 -3.14129 0.00042 -0.00020 3.14156 3.14077 -0.00065 0.00004 -3.14142 3.14153 0.00006 0.00030 -3.14143 -3.14146 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000041 0.007634 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.536957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 7 3 7 20 8 5 6 7 15 6 16 17 18 19 9 21 10 11 12 22 13 23 14 24 14 25 26 1.2592 1.3806 1.4113 1.0325 1.3171 1.5487 1.5476 1.5022 1.0959 1.5206 1.0933 1.0933 1.0933 1.0933 1.4683 1.111 1.4223 1.425 1.4114 1.0977 1.4075 1.0947 1.414 1.0956 1.4182 1.0957 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 7 2 5 5 6 6 7 4 4 6 6 16 4 4 5 5 18 1 1 2 3 3 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 4 4 4 4 4 5 5 5 5 5 6 6 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 7 20 20 8 7 15 7 15 15 16 17 16 17 17 18 19 18 19 19 2 4 4 9 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 121.1346 120.491 118.3738 117.4504 116.8846 116.9466 116.8991 117.024 117.3262 115.5108 117.2253 117.1631 119.1268 115.8581 117.3135 115.4045 119.1368 117.1243 115.8586 123.5742 123.4046 113.0211 121.1574 122.2891 116.5534 119.2621 121.6109 119.1269 120.538 119.602 119.86 120.1214 118.5407 121.3379 120.0169 119.9131 120.07 120.4489 119.7271 119.824 119.7478 120.1192 120.133 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 7 20 3 3 20 20 2 2 7 7 15 15 7 7 15 15 5 5 6 6 15 15 16 16 17 17 3 3 21 21 8 8 11 11 8 8 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 7 7 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 8 1 4 1 4 9 21 16 17 16 17 18 19 18 19 1 2 1 2 1 2 18 19 18 19 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 179.5414 -0.1786 -0.0242 -179.9015 179.7017 -0.1757 -179.935 -0.0224 -1.5214 -143.6123 145.1046 3.0137 143.6349 1.5706 -3.1473 -145.2116 -34.3397 145.538 32.4824 -147.64 179.1628 -0.9596 -147.7608 0.0822 0.135 147.9781 179.6161 -0.311 -0.3013 179.7716 -179.897 0.0603 0.032 179.9892 179.9081 -0.0529 -0.0191 -179.98 -0.0217 179.9794 -179.9789 0.0223 -0.0039 179.999 179.9559 -0.0411 -0.0016 -179.9925 179.9972 0.0063 0.0144 -179.9946 -179.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.2,14.1/rA:26O1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;s3;s8;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327968 0.000000 2.762911 1.368097 0.000000 2.414036 2.418610 3.698255 0.000000 3.488535 3.216892 4.495250 1.521684 0.000000 3.031952 3.741725 4.923919 1.521574 1.510071 0.000000 1.204223 1.432432 2.407640 1.506696 2.621368 2.598727 0.000000 4.067516 2.308279 1.306298 4.724294 5.361662 6.018174 3.604853 0.000000 4.997189 3.663617 2.399814 6.068404 6.742740 7.302419 4.805339 1.476984 0.000000 6.353487 4.787065 3.660365 7.202111 7.768951 8.481644 6.051114 2.478789 1.407211 0.000000 4.899262 4.222324 2.854483 6.474400 7.265387 7.578017 5.049422 2.520458 1.405231 2.430278 0.000000 7.386936 6.052013 4.825968 8.468798 9.069766 9.711743 7.232806 3.765942 2.428077 1.396122 2.799178 0.000000 6.186498 5.618265 4.250198 7.862342 8.644675 8.937206 6.422205 3.793788 2.427055 2.798565 1.396942 2.420867 0.000000 7.319078 6.402463 5.065157 8.760661 9.460740 9.917129 7.394336 4.281586 2.805046 2.423778 2.424008 1.399173 1.398143 0.000000 3.076094 2.806122 4.078591 1.098747 2.270157 2.261661 2.174709 4.992702 6.359129 7.423708 6.843635 8.711247 8.225091 9.067103 0.000000 3.617958 3.198919 4.308192 2.266398 1.089897 2.255011 2.832334 5.089652 6.401496 7.387639 6.928319 8.655217 8.268796 9.047927 3.163459 0.000000 4.489867 3.913673 5.239807 2.260555 1.088774 2.260063 3.527816 5.956837 7.394081 8.305891 8.054600 9.652752 9.438899 10.163078 2.586566 1.791555 0.000000 3.874553 4.647100 5.864199 2.260375 2.263503 1.088656 3.497232 6.951993 8.257099 9.428871 8.533920 10.672436 9.894456 10.884356 2.573787 3.151540 2.602772 0.000000 2.812608 4.050206 5.035459 2.260259 2.261474 1.092352 2.784617 6.209941 7.366573 8.615088 7.466829 9.763857 8.772056 9.836751 3.146570 2.588755 3.157254 1.793073 0.000000 3.224817 1.026644 2.097661 2.529875 3.045025 3.908397 2.136936 2.560358 4.031765 4.931975 4.852464 6.283889 6.222496 6.835556 2.733172 3.062203 3.483387 4.740194 4.426035 0.000000 4.764301 2.637799 2.144597 4.903433 5.372063 6.249251 4.062562 1.099761 2.184120 2.626251 3.465616 4.020438 4.610979 4.834282 5.064881 5.109560 5.783097 7.140555 6.591104 2.437881 0.000000 6.746417 4.885141 3.984341 7.235770 7.689488 8.557310 6.256894 2.684924 2.170082 1.087896 3.419428 2.153092 3.886436 3.406684 7.388555 7.318701 8.095535 9.476136 8.805285 4.799940 2.362676 0.000000 4.038906 3.838218 2.546266 5.875337 6.746344 6.874421 4.389556 2.746780 2.167226 3.421419 1.093541 3.892718 2.164255 3.415585 6.303187 6.459958 7.619760 7.811795 6.673570 4.643780 3.825787 4.324467 0.000000 8.408028 6.941375 5.780968 9.357379 9.898288 10.626193 8.184595 4.633365 3.414212 2.155597 3.887806 1.088629 3.407238 2.159223 9.562154 9.467309 10.413323 11.581334 10.722575 7.066438 4.692855 2.476064 4.981346 0.000000 6.456366 6.257773 4.910222 8.361402 9.195103 9.337352 6.875557 4.672764 3.412577 3.887793 2.155306 3.408695 1.089228 2.159949 8.761187 8.829967 10.056962 10.277380 9.068361 6.967836 5.575249 4.975663 2.486538 4.307742 0.000000 8.300592 7.478198 6.132796 9.822112 10.527470 10.956872 8.435998 5.369718 3.893226 3.409080 3.409683 2.160178 2.159791 1.088180 10.131864 10.097676 11.242097 11.925412 10.839024 7.923490 5.901035 4.303135 4.313557 2.486956 2.488846 0.000000 2.6024477 0.2372240 0.2211766 -9.92389 -9.91643 -9.91556 -9.90764 -9.90616 -9.90452 -9.90362 -9.90209 -9.89831 -0.98901 -0.93412 -0.80632 -0.79237 -0.76712 -0.69081 -0.67874 -0.62071 -0.57478 -0.55358 -0.54864 -0.54502 -0.52030 -0.48623 -0.46802 -0.45999 -0.44825 -0.41067 -0.39415 -0.39269 -0.38335 -0.37489 -0.37417 -0.35121 -0.34390 -0.32492 -0.32051 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41.54128 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74602 -14.06078 -14.04061 -10.00750 -9.94166 -9.92389 -9.91643 -9.91556 -9.90764 -9.90616 -9.90452 -9.90362 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-118.6445 -33.9011 15.2303 10.5521 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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.2,14.1/rA:26O1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;s3;s8;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354338 0.000000 2.824654 1.380639 0.000000 2.434076 2.430350 3.732849 0.000000 3.000075 3.760463 4.952147 1.548736 0.000000 2.991048 3.769155 4.960380 1.547566 1.520583 0.000000 1.259164 1.411338 2.431674 1.502174 2.599836 2.599035 0.000000 4.136172 2.305960 1.317101 4.729234 6.031795 6.046386 3.610305 0.000000 5.130148 3.677018 2.427312 6.103621 7.345918 7.359846 4.858507 1.468305 0.000000 6.486734 4.798264 3.701433 7.213390 8.508834 8.528392 6.091239 2.494050 1.422256 0.000000 5.095029 4.278057 2.897987 6.585751 7.688608 7.695871 5.174906 2.525880 1.425031 2.454905 0.000000 7.565959 6.088920 4.885675 8.518368 9.776152 9.795069 7.314568 3.794156 2.460607 1.411352 2.833156 0.000000 6.410317 5.683207 4.304042 7.989871 9.067914 9.076088 6.567377 3.808723 2.454592 2.823769 1.407539 2.449663 0.000000 7.537361 6.462774 5.130573 8.862500 10.028743 10.042594 7.522018 4.309449 2.841390 2.447059 2.452688 1.414026 1.418205 0.000000 3.373583 2.577856 3.958383 1.095870 2.266656 2.266501 2.229089 4.703175 6.153775 7.101818 6.854689 8.469131 8.258342 8.982702 0.000000 2.693345 3.983939 4.970111 2.247738 1.093285 2.241725 2.722044 6.140651 7.333970 8.575247 7.496548 9.762928 8.827816 9.879137 3.136924 0.000000 4.040696 4.475761 5.730791 2.267882 1.093334 2.264062 3.504368 6.698878 8.059555 9.136935 8.511788 10.441758 9.895746 10.786504 2.546050 1.852922 0.000000 4.029733 4.489697 5.744261 2.267847 2.264176 1.093336 3.504419 6.722821 8.082640 9.169562 8.524159 10.473455 9.909664 10.809773 2.547742 3.153167 2.585098 0.000000 2.675103 3.996093 4.982176 2.245420 2.241272 1.093279 2.719278 6.162915 7.355568 8.605912 7.507354 9.792807 8.840202 9.900909 3.136013 2.518146 3.153329 1.852924 0.000000 3.253187 1.032471 2.102079 2.534193 3.948138 3.962992 2.107801 2.527140 3.994464 4.880409 4.865097 6.255005 6.237639 6.835816 2.223059 4.393521 4.458863 4.483064 4.414374 0.000000 4.759046 2.563062 2.128990 4.800696 6.170214 6.189848 3.973352 1.111044 2.202015 2.671626 3.496744 4.080697 4.656018 4.894808 4.517896 6.444215 6.696731 6.729315 6.473973 2.311722 0.000000 6.837994 4.869970 4.015677 7.193058 8.536645 8.560397 6.249615 2.702020 2.184094 1.097734 3.450002 2.177077 3.921502 3.440971 6.915677 8.724678 9.064352 9.104201 8.761750 4.717149 2.405569 0.000000 4.247004 3.895654 2.569922 6.012532 7.004929 7.005943 4.536066 2.732982 2.172524 3.439407 1.094732 3.927721 2.186864 3.452770 6.438198 6.720331 7.893937 7.896473 6.720552 4.667631 3.829155 4.344108 0.000000 8.581515 6.973830 5.844141 9.388739 10.675628 10.697639 8.254482 4.668677 3.451599 2.175900 3.928776 1.095620 3.444027 2.179993 9.251472 10.711656 11.290342 11.327403 10.746513 7.028551 4.760596 2.504266 5.023324 0.000000 6.710534 6.341389 4.970617 8.529018 9.506382 9.510387 7.056194 4.693292 3.446445 3.919492 2.170556 3.441789 1.095725 2.181194 8.911650 9.163358 10.385725 10.392953 9.168739 7.005590 5.623686 5.017226 2.520281 4.348815 0.000000 8.536387 7.547810 6.205665 9.938403 11.083872 11.097677 8.579115 5.405116 3.937069 3.440391 3.443940 2.180570 2.184483 1.095681 10.075298 10.899054 11.852005 11.875294 10.920792 7.931480 5.970481 4.346248 4.359243 2.512808 2.513194 0.000000 2.8528043 0.2233815 0.2106924 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5120 LenP2D= 17152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.946617121172 -609.831782969433 0.114834151739 -610.151146131213 -0.319363161780 -610.203412466924 -0.052266335711 -610.221093617268 -0.017681150344 -610.223068101244 -0.001974483976 -610.223210499130 -0.000142397887 -610.223223371518 -0.000012872388 -610.223200856419 0.000022515099 -610.223199914334 0.000000942085 -610.223201106370 -0.000001192035 -610.223201101955 0.000000004414 -610.223201122077 -0.000000020121 -610.223201123406 -0.000000001329 -610.223201123495 -0.000000000089 -610.223201123506 -0.000000000011 -610.223201124 16 6.077953084296e+02 -2.976957503995e+03 9.811059109940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89196378e-01 -1.78170948e+00 3.45039925e-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 26 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010951873 0.069929036 -0.018962449 0.006356092 0.009938254 -0.002131402 0.001246534 0.002098689 0.000236981 -0.001712157 0.005884960 0.008318314 0.001478636 -0.018870867 -0.007568637 0.008940492 0.012728766 -0.000428612 0.003174443 -0.071919419 0.018550521 -0.015735404 0.006627814 -0.002162141 0.015980402 -0.010262431 0.002867272 -0.000456663 -0.004181379 0.000904017 0.005405245 0.012758960 -0.002439509 -0.008257707 -0.007167121 0.001096674 0.002716678 0.009630023 -0.001882808 -0.011728575 0.001131280 -0.000835557 0.002853713 -0.002257896 -0.002088377 -0.003695761 0.003799324 -0.003324771 0.004276250 -0.001683766 0.004300788 0.002760698 -0.004033080 0.004067089 -0.005768996 -0.000390500 -0.001294646 0.002972222 -0.003372853 0.000488860 0.005643060 -0.005398418 0.001491543 0.002161455 -0.006012745 0.001358240 0.002037978 -0.001436462 0.000409338 -0.003799337 -0.003136269 0.000473585 -0.000906312 0.004201220 -0.000910137 -0.004991113 0.001394880 -0.000534178 0.071919419 0.013122450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.236056399433 -610.236261823860 -0.000205424427 -610.236261087512 0.000000736348 -610.236262478675 -0.000001391162 -610.236414618716 -0.000152140041 -610.236414486691 0.000000132025 -610.236414755948 -0.000000269257 -610.236414800342 -0.000000044394 -610.236414816198 -0.000000015855 -610.236414816216 -0.000000000018 -610.236414816262 -0.000000000046 -610.236414816261 0.000000000001 -610.236414816 12 6.072341898040e+02 -2.958584673499e+03 9.722518096074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.736332 -14.068061 -14.046233 -10.007428 -9.948263 -9.928130 -9.924347 -9.914201 -9.912111 -9.912099 -9.911768 -9.911692 -9.909559 -9.905851 -0.966058 -0.921729 -0.799096 -0.789737 -0.768795 -0.692919 -0.678761 -0.622030 -0.573880 -0.551143 -0.546984 -0.545245 -0.520139 -0.484138 -0.472947 -0.459908 -0.429383 -0.415181 -0.396786 -0.393742 -0.384016 -0.376341 -0.375103 -0.347022 -0.340033 -0.329389 -0.315065 -0.313826 -0.303958 -0.276334 -0.262269 -0.250757 -0.238988 -0.230863 -0.206768 -0.197947 -0.087041 -0.041160 -0.024168 0.003752 0.035535 0.079099 0.087247 0.096344 0.098182 0.101850 0.106455 0.115631 0.115990 0.124264 0.130337 0.143564 0.162580 0.175536 0.187621 0.200847 0.217434 0.219736 0.220899 0.225475 0.243136 0.244721 0.258577 0.265406 0.273005 0.274346 0.278488 0.284477 0.294310 0.304695 0.324120 0.330390 0.332120 0.343546 0.357717 0.361952 0.366479 0.367936 0.375726 0.379675 0.390705 0.391340 0.399821 0.400918 0.410129 0.413383 0.419967 0.435381 0.437341 0.446610 0.454171 0.472736 0.481666 0.495590 0.522268 0.546983 0.582839 0.587274 0.590454 0.625140 0.630502 0.633611 0.653389 0.669262 0.686841 0.716670 0.752238 0.777983 0.809517 0.831124 0.870434 0.901785 0.907206 0.908712 0.927454 0.950023 0.957382 0.966031 1.001720 1.044798 1.048747 1.063385 1.098692 1.115136 1.122311 1.155943 1.165259 1.191026 1.230300 1.249815 1.259658 1.311753 1.363751 1.477085 1.523444 1.691922 22.280917 22.352287 22.507148 22.526330 22.550503 22.591570 22.601264 22.616413 22.655344 22.680833 22.769101 31.425391 31.530503 41.554203 29.117405 22.045076 22.046648 15.958159 15.953930 15.956563 15.954950 15.955046 15.956004 15.957981 15.957432 15.956336 15.955856 15.954700 2.223068 2.417259 1.748398 1.533833 1.737092 1.655713 1.613917 1.696252 1.625605 1.453642 1.541709 1.334953 1.596246 1.322584 1.170260 1.099620 1.226379 1.403005 1.350980 1.444120 1.475138 1.207424 1.490500 1.138732 1.953562 1.058840 1.284767 1.444371 1.370000 1.310735 1.337907 1.595096 1.856959 1.136051 2.374674 1.661617 1.672998 1.379467 2.017038 1.745262 1.323016 1.664463 1.180593 1.168779 1.177095 1.607754 1.389544 1.250568 1.620986 1.461695 1.181529 1.360073 1.338420 1.646316 1.252036 1.509499 1.105379 1.036196 0.993463 1.525852 1.549818 1.329848 1.372307 1.653446 1.535041 1.321336 1.278839 0.811563 1.338863 1.362888 1.369075 2.049248 1.319267 2.102724 1.908120 1.783994 1.487305 1.640513 1.715112 1.777099 1.828576 2.074263 2.108594 2.172937 2.167087 1.693805 2.303636 1.753861 2.106884 2.304432 1.975051 1.947709 1.524385 2.762911 2.561776 2.540373 2.258278 2.162463 2.024659 3.247895 1.955244 1.923250 2.339823 2.302833 2.178010 2.730667 2.508175 2.673246 2.752692 2.666573 2.716543 2.919571 2.926718 2.998831 2.675202 2.953851 2.945837 2.925822 2.878040 2.827045 2.773244 2.777473 2.730237 2.629652 2.644116 2.474852 2.635686 2.694304 2.801356 2.809475 2.691710 2.926130 3.457388 2.906250 3.913153 5.126766 57.412141 57.419956 57.411014 57.409987 57.405831 57.402056 57.378339 57.379196 57.389438 57.396536 57.380216 80.094257 80.046020 105.845391 6.072341898040D+02 PT1428.500S 2018-02-14T18:43:51.000+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 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.153416 -0.400628 0.066511 -0.302230 -0.497232 -0.472046 0.213469 -0.393262 0.440042 -0.393472 -0.368323 -0.228131 -0.223503 -0.239680 0.268060 0.240167 0.243230 0.240595 0.254117 0.287768 0.211868 0.225812 0.283728 0.229991 0.233122 0.233442 0.00000 -9.92813 -9.92435 -9.91420 -9.91211 -9.91210 -9.91177 -9.91169 -9.90956 -9.90585 -0.96606 -0.92173 -0.79910 -0.78974 -0.76879 -0.69292 -0.67876 -0.62203 -0.57388 -0.55114 -0.54698 -0.54525 -0.52014 -0.48414 -0.47295 -0.45991 -0.42938 -0.41518 -0.39679 -0.39374 -0.38402 -0.37634 -0.37510 -0.34702 -0.34003 -0.32939 -0.31506 -0.31383 -0.30396 -0.27633 -0.26227 -0.25076 -0.23899 -0.23086 -0.20677 -0.19795 -0.08704 -0.04116 -0.02417 0.00375 0.03553 0.07910 0.08725 0.09634 0.09818 0.10185 0.10645 0.11563 0.11599 0.12426 0.13034 0.14356 0.16258 0.17554 0.18762 0.20085 0.21743 0.21974 0.22090 0.22547 0.24314 0.24472 0.25858 0.26541 0.27300 0.27435 0.27849 0.28448 0.29431 0.30469 0.32412 0.33039 0.33212 0.34355 0.35772 0.36195 0.36648 0.36794 0.37573 0.37967 0.39070 0.39134 0.39982 0.40092 0.41013 0.41338 0.41997 0.43538 0.43734 0.44661 0.45417 0.47274 0.48167 0.49559 0.52227 0.54698 0.58284 0.58727 0.59045 0.62514 0.63050 0.63361 0.65339 0.66926 0.68684 0.71667 0.75224 0.77798 0.80952 0.83112 0.87043 0.90179 0.90721 0.90871 0.92745 0.95002 0.95738 0.96603 1.00172 1.04480 1.04875 1.06338 1.09869 1.11514 1.12231 1.15594 1.16526 1.19103 1.23030 1.24981 1.25966 1.31175 1.36375 1.47708 1.52344 1.69192 22.28092 22.35229 22.50715 22.52633 22.55050 22.59157 22.60126 22.61641 22.65534 22.68083 22.76910 31.42539 31.53050 41.55420 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73633 -14.06806 -14.04623 -10.00743 -9.94826 -9.92813 -9.92435 -9.91420 -9.91211 -9.91210 -9.91177 -9.91169 -9.90956 -9.90585 -0.96606 -0.92173 -0.79910 -0.78974 -0.76879 -0.69292 -0.67876 -0.62203 -0.57388 -0.55114 -0.54698 -0.54525 -0.52014 -0.48414 -0.47295 -0.45991 -0.42938 -0.41518 -0.39679 -0.39374 -0.38402 -0.37634 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 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-1.8788 -8.9485 -9.4755 4.4238 -3.8542 -18.6719 19.7090 23.9485 -9.2239 -14.2801 22.2380 4.4374 5.5535 15.0652 18.4821 -5462.9401 -406.8287 -265.1382 -51.2573 175.5474 60.4080 52.2075 131.5772 72.2527 -1029.9069 -1080.2036 -108.5302 -20.8295 61.1148 19.6121 0 -610.2364148 5.628E-9 8.23E-5 8.0497901,-1.3968215,-6.6529686,-7.0447883,3.2889586,-2.8654747 C01 [X(C11H12N2O1)] -0.04714 -1.6338136 0.9723208 @ 0.000072832 0.000134081 -0.000088023 0.000011308 0.000037177 0.000006578 0.000092749 0.000065886 -0.000085530 0.000191381 0.000227732 -0.000290869 -0.000141639 0.000010947 0.000069817 -0.000009153 0.000048008 0.000015999 -0.000159795 -0.000379913 0.000247669 -0.000082712 -0.000037054 0.000050879 0.000049770 -0.000046602 0.000025712 -0.000012939 0.000014528 0.000003220 -0.000066270 0.000037149 -0.000032534 0.000004339 0.000030871 -0.000023228 0.000053432 -0.000005367 0.000006330 -0.000003364 -0.000036827 0.000022285 -0.000027543 -0.000018901 0.000057895 -0.000020618 -0.000015805 0.000027346 0.000010664 -0.000000818 0.000028442 -0.000016139 -0.000060995 -0.000002696 0.000023390 -0.000008443 -0.000017724 -0.000010003 -0.000006254 -0.000006504 0.000024396 0.000007440 -0.000009605 0.000000625 0.000020137 -0.000005642 0.000003532 -0.000009476 0.000001128 0.000008016 0.000009615 -0.000000615 -0.000008301 -0.000015671 0.000001560 0.000012039 -0.000001444 -0.000001890 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.2,14.1/rA:26O1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;s3;s8;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000254008 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,12,13,10,11,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.2,14.1/rA:26O1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;s3;s8;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15391.inp" -scrdir="/scratch/" chk=000254008-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 000254008 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000365 0.000079 0.065966 0.022748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.856863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.8622489223 164 384 164 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.2,14.1/rA:26O1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;s3;s8;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354338 0.000000 2.824655 1.380640 0.000000 2.434075 2.430350 3.732849 0.000000 3.000074 3.760463 4.952148 1.548736 0.000000 2.991048 3.769155 4.960380 1.547566 1.520583 0.000000 1.259164 1.411338 2.431674 1.502174 2.599836 2.599035 0.000000 4.136172 2.305960 1.317100 4.729234 6.031794 6.046386 3.610304 0.000000 5.130149 3.677017 2.427312 6.103621 7.345917 7.359846 4.858507 1.468306 0.000000 6.486734 4.798264 3.701433 7.213390 8.508834 8.528392 6.091239 2.494051 1.422256 0.000000 5.095029 4.278057 2.897987 6.585751 7.688609 7.695871 5.174906 2.525881 1.425031 2.454904 0.000000 7.565959 6.088920 4.885675 8.518368 9.776152 9.795069 7.314568 3.794157 2.460608 1.411352 2.833156 0.000000 6.410318 5.683208 4.304042 7.989871 9.067914 9.076088 6.567377 3.808724 2.454593 2.823768 1.407539 2.449663 0.000000 7.537362 6.462774 5.130573 8.862500 10.028743 10.042594 7.522018 4.309450 2.841390 2.447059 2.452688 1.414027 1.418205 0.000000 3.373583 2.577856 3.958384 1.095870 2.266657 2.266502 2.229090 4.703174 6.153775 7.101818 6.854689 8.469131 8.258342 8.982702 0.000000 2.693345 3.983939 4.970112 2.247738 1.093284 2.241725 2.722044 6.140651 7.333970 8.575247 7.496549 9.762928 8.827817 9.879137 3.136925 0.000000 4.040696 4.475761 5.730792 2.267882 1.093334 2.264063 3.504369 6.698878 8.059555 9.136935 8.511789 10.441759 9.895746 10.786504 2.546051 1.852922 0.000000 4.029733 4.489697 5.744261 2.267847 2.264176 1.093336 3.504419 6.722820 8.082640 9.169562 8.524160 10.473456 9.909665 10.809773 2.547742 3.153167 2.585098 0.000000 2.675103 3.996094 4.982176 2.245419 2.241272 1.093279 2.719278 6.162915 7.355567 8.605912 7.507355 9.792807 8.840202 9.900909 3.136013 2.518147 3.153329 1.852923 0.000000 3.253187 1.032471 2.102080 2.534193 3.948138 3.962993 2.107801 2.527140 3.994464 4.880410 4.865097 6.255005 6.237639 6.835816 2.223059 4.393521 4.458863 4.483064 4.414374 0.000000 4.759046 2.563062 2.128990 4.800696 6.170214 6.189848 3.973352 1.111044 2.202015 2.671626 3.496744 4.080697 4.656019 4.894809 4.517896 6.444215 6.696730 6.729314 6.473973 2.311722 0.000000 6.837994 4.869970 4.015677 7.193059 8.536646 8.560398 6.249615 2.702020 2.184094 1.097733 3.450002 2.177076 3.921502 3.440970 6.915677 8.724679 9.064352 9.104201 8.761751 4.717149 2.405570 0.000000 4.247004 3.895655 2.569922 6.012532 7.004928 7.005943 4.536066 2.732982 2.172524 3.439407 1.094732 3.927721 2.186864 3.452770 6.438198 6.720332 7.893938 7.896474 6.720552 4.667631 3.829155 4.344107 0.000000 8.581516 6.973830 5.844141 9.388739 10.675628 10.697639 8.254482 4.668678 3.451599 2.175900 3.928776 1.095620 3.444027 2.179993 9.251472 10.711656 11.290342 11.327403 10.746513 7.028551 4.760596 2.504265 5.023324 0.000000 6.710535 6.341389 4.970616 8.529018 9.506382 9.510387 7.056194 4.693293 3.446445 3.919492 2.170556 3.441790 1.095725 2.181194 8.911650 9.163359 10.385725 10.392953 9.168739 7.005591 5.623687 5.017226 2.520281 4.348815 0.000000 8.536387 7.547811 6.205664 9.938403 11.083872 11.097677 8.579114 5.405117 3.937069 3.440391 3.443939 2.180570 2.184483 1.095681 10.075298 10.899054 11.852006 11.875294 10.920792 7.931480 5.970481 4.346247 4.359243 2.512808 2.513194 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,12,13,10,11,5,6,8,9,4,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.2,14.1/rA:26O1NN2CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;s3;s8;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8528044 0.2233815 0.2106924 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= 5886 NPrTT= 30220 LenC2= 5120 LenP2D= 17152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.963443234816 -609.730009737307 0.233433497508 -610.153082660569 -0.423072923262 -610.212776963636 -0.059694303067 -610.228577524637 -0.015800561001 -610.235464072588 -0.006886547951 -610.236315707719 -0.000851635131 -610.236347368385 -0.000031660667 -610.236356752094 -0.000009383709 -610.236425433482 -0.000068681388 -610.236424963975 0.000000469507 -610.236425633288 -0.000000669313 -610.236425636042 -0.000000002753 -610.236425653168 -0.000000017126 -610.236425655379 -0.000000002212 -610.236425655443 -0.000000000064 -610.236425655452 -0.000000000008 -610.236425655463 -0.000000000011 -610.236425655 18 6.072339914357e+02 -2.958583960796e+03 9.722512947827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791000. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 7.59D+02 2.38D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 2.09D+02 3.66D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 8.77D-01 1.15D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 3.67D-04 2.52D-03. 55 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 3.97D-08 2.75D-05. 8 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 6.19D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 9.27D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.219 -3.230 129.462 0.256 0.004 68.555 478.689 -29.406 280.306 0.790 0.187 104.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.100S 2018-02-14T18:47:35.000+01:00 -18.73634 -14.06806 -14.04623 -10.00743 -9.94827 -9.92814 -9.92436 -9.91421 -9.91212 -9.91210 -9.91177 -9.91170 -9.90957 -9.90586 -0.96606 -0.92173 -0.79910 -0.78974 -0.76880 -0.69293 -0.67877 -0.62203 -0.57388 -0.55115 -0.54699 -0.54525 -0.52014 -0.48414 -0.47295 -0.45991 -0.42939 -0.41519 -0.39679 -0.39375 -0.38402 -0.37635 -0.37511 -0.34703 -0.34003 -0.32939 -0.31507 -0.31383 -0.30397 -0.27634 -0.26227 -0.25076 -0.23899 -0.23087 -0.20677 -0.19795 -0.08705 -0.04117 -0.02417 0.00374 0.03552 0.07908 0.08722 0.09632 0.09816 0.10183 0.10641 0.11562 0.11599 0.12425 0.13033 0.14356 0.16258 0.17553 0.18760 0.20083 0.21740 0.21971 0.22085 0.22546 0.24311 0.24469 0.25846 0.26539 0.27299 0.27434 0.27843 0.28448 0.29421 0.30463 0.32414 0.33037 0.33211 0.34352 0.35768 0.36194 0.36647 0.36790 0.37569 0.37965 0.39066 0.39130 0.39977 0.40091 0.41013 0.41336 0.41996 0.43535 0.43734 0.44659 0.45410 0.47273 0.48166 0.49558 0.52228 0.54698 0.58282 0.58728 0.59048 0.62513 0.63049 0.63364 0.65340 0.66929 0.68686 0.71667 0.75221 0.77800 0.80952 0.83112 0.87042 0.90178 0.90719 0.90871 0.92742 0.94999 0.95737 0.96600 1.00168 1.04479 1.04876 1.06334 1.09862 1.11512 1.12226 1.15592 1.16522 1.19096 1.23029 1.24974 1.25963 1.31170 1.36373 1.47707 1.52344 1.69194 22.28090 22.35229 22.50714 22.52633 22.55049 22.59156 22.60126 22.61641 22.65533 22.68082 22.76909 31.42539 31.53050 41.55420 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 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.229497 -0.402224 0.055279 -0.351375 -0.465782 -0.464775 0.301795 -0.378214 0.441308 -0.381982 -0.363580 -0.224470 -0.219303 -0.233937 0.223643 0.269097 0.242911 0.242714 0.269794 0.275913 0.201185 0.221257 0.281971 0.227757 0.230179 0.230337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.229497 -0.126312 0.055279 -0.127732 0.046226 0.047733 0.301795 -0.177029 0.441308 -0.160725 -0.081609 0.003287 0.010876 -0.003600 0.00000 5.27556237e-02 -1.90099060e+00 -7.00466843e-03 2.81218637e+02 -3.22955531e+00 1.29461631e+02 2.55794119e-01 3.90392071e-03 6.85552650e+01 -5.5316 -0.0002 0.0002 0.0004 5.4886 13.4261 40.1901 44.6866 55.2807 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 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|A|A|A 40.1416 44.6852 55.2777 74.0373 148.8555 167.4013 219.4394 240.6925 263.3119 266.1091 335.0583 400.3283 404.8484 480.8246 514.4003 614.2124 620.3089 635.0273 660.5437 698.6111 702.3563 771.9406 786.5370 803.1189 831.0722 855.6460 871.7647 883.0198 919.0374 949.9205 958.2709 984.8080 987.5894 1006.3061 1022.9475 1044.2953 1054.3203 1078.7282 1086.8521 1087.1959 1088.2245 1157.4266 1173.1450 1176.6891 1184.7923 1209.1964 1239.6878 1315.3630 1342.2363 1377.1751 1390.2424 1423.4004 1438.0029 1448.1009 1480.1501 1504.6796 1569.9306 1596.0110 1612.7312 1639.1330 2954.6106 3102.5596 3106.9252 3114.9573 3119.6355 3130.2028 3143.0923 3157.9214 3169.0155 3208.6801 3226.7218 3366.8614 4.7467 3.4289 5.0918 3.8528 4.9309 4.7176 2.9378 5.4785 5.1215 3.0367 4.1489 6.0207 2.8349 6.5666 2.9205 6.4394 1.2292 6.0585 2.9544 2.1327 3.3705 1.7499 1.1217 2.0525 3.6188 1.2529 4.6134 2.0222 1.3749 1.5794 4.2028 1.3699 6.2679 1.3360 2.1843 2.5400 1.5795 1.0953 1.6160 1.3764 1.4792 2.6343 1.0582 1.3605 1.1131 2.2073 1.8957 1.5398 1.4025 1.9861 5.2464 1.0870 2.2992 1.3552 2.0985 1.9901 6.2084 5.7437 6.0317 6.9428 1.0864 1.0502 1.0638 1.0875 1.0885 1.0868 1.0921 1.0961 1.1005 1.1181 1.1162 1.0751 0.0045 0.0040 0.0092 0.0124 0.0644 0.0779 0.0833 0.1870 0.2092 0.1267 0.2744 0.5685 0.2738 0.8945 0.4553 1.4313 0.2787 1.4395 0.7595 0.6133 0.9796 0.6144 0.4088 0.7800 1.4726 0.5404 2.0657 0.9290 0.6842 0.8397 2.2739 0.7828 3.6019 0.7971 1.3467 1.6320 1.0344 0.7509 1.1247 0.9586 1.0321 2.0792 0.8580 1.1099 0.9206 1.9015 1.7165 1.5697 1.4887 2.2194 5.9744 1.2975 2.8012 1.6744 2.7088 2.6547 9.0155 8.6201 9.2430 10.9904 5.5877 5.9563 6.0501 6.2169 6.2412 6.2740 6.3568 6.4401 6.5114 6.7824 6.8470 7.1802 1.6831 3.3401 2.8932 0.8201 0.8472 1.9710 23.4187 2.8769 10.9223 2.0050 2.5290 1.5517 0.0937 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