Gaussian 09 GINC-KIMIK2070 CBGUSER 000154029 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:6,5,12,13,14,15,7,8,10,11,17,4,3,16,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1/rA:29NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s1;s7s9;s8s9;s4;s4;s12;s13;s14s15;s2s16;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13323.inp" -scrdir="/scratch/" chk=000154029.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154029 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R28 R29 R30 1 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 9 28 29 17 5 7 8 6 12 13 6 18 19 10 20 11 21 10 11 22 23 14 24 15 25 16 26 16 27 17 1.4105 1.0114 1.0112 1.1619 1.4335 1.4053 1.4055 1.4546 1.3948 1.3948 1.3551 1.0861 1.0864 1.395 1.0865 1.3949 1.0882 1.3949 1.3949 1.087 1.0871 1.395 1.0858 1.3949 1.0874 1.3948 1.0876 1.3949 1.0874 1.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 28 5 5 7 6 6 12 3 3 6 4 4 5 3 3 10 3 3 11 1 1 10 7 7 9 8 8 9 4 4 14 4 4 15 12 12 16 13 13 16 14 14 15 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 29 29 7 8 8 12 13 13 6 18 18 5 19 19 10 20 20 11 21 21 10 11 11 9 22 22 9 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 17 17 120.0332 120.0324 119.9343 120.744 120.729 118.5271 119.996 119.9999 120.004 124.1496 115.0373 120.7765 124.9287 114.1408 120.889 120.7345 122.3327 116.9144 120.7403 120.5334 118.7262 119.9989 120.0009 120.0002 120.0004 119.3464 120.6523 119.9975 119.3157 120.6868 119.9983 122.7546 117.2319 120.0011 121.0928 118.906 119.9977 119.1707 120.8309 119.9972 119.1541 120.8487 120.0017 119.9757 120.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 2 2 17 17 16 16 26 26 -1 -2 180.0049 estimate D2E/DX2|estimate D2E/DX2 180.0081 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 29 29 7 7 8 8 5 5 8 8 5 5 7 7 12 12 13 13 6 6 13 13 6 6 12 12 3 3 18 18 3 3 20 20 3 3 21 21 1 1 11 11 1 1 10 10 4 4 24 24 4 4 25 25 12 12 26 26 13 13 27 27 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 11 10 11 6 18 6 18 10 20 10 20 11 21 11 21 5 19 5 19 14 24 14 24 15 25 15 25 4 19 4 19 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 16 26 16 26 16 27 16 27 15 17 15 17 14 17 14 17 -179.9521 0.0748 -0.0784 179.9486 19.994 -162.1996 -160.0127 17.7938 -179.9993 1.6091 0.0072 -178.3844 -179.9949 0.0944 -0.0014 -179.9121 20.0068 -162.3279 -159.8889 17.7765 -179.8964 1.5645 -0.0007 -178.5398 179.8977 0.0151 0.0021 -179.8806 178.7802 1.2628 1.0934 -176.424 -0.0117 -179.6599 178.4643 -1.1839 0.0001 -179.9894 179.9123 -0.0771 -179.9628 -0.3193 0.0102 179.6538 179.9686 -0.0421 -0.0045 179.9848 0.0007 -179.6967 178.619 -1.0784 -0.0034 -179.9762 179.8818 -0.091 -0.0021 179.9761 179.6902 -0.3316 0.0034 -179.9747 179.9757 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6764 LenP2D= 22417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.01496 0.01551 0.01553 0.01901 0.01908 0.01947 0.01989 0.02068 0.02073 0.02088 0.02112 0.02129 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02167 0.02253 0.02586 0.06027 0.07607 0.13851 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16050 0.16287 0.21992 0.22003 0.22028 0.22800 0.22895 0.23236 0.23940 0.24236 0.24864 0.25002 0.25226 0.25784 0.35015 0.35045 0.35100 0.35123 0.35135 0.35153 0.35229 0.35254 0.35289 0.36275 0.36807 0.39943 0.41045 0.41748 0.42138 0.42278 0.42668 0.43450 0.45095 0.45356 0.45743 0.45773 0.46115 0.46472 0.46481 0.46516 0.46579 0.50046 0.55633 1.26525 RFO step: Lambda=-1.02277621D-06. 1 2 3 0.00211424 0.00000265 0.00000000 0.00000133 0.00000066 0.00000066 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.63058 1.92003 1.92002 2.26253 2.76322 2.70049 2.69724 2.76879 2.70313 2.70043 2.59926 2.07868 2.07685 2.64719 2.07023 2.65163 2.07373 2.70148 2.69467 2.07308 2.07242 2.64965 2.06879 2.65286 2.07215 2.69523 2.06899 2.68996 2.06863 2.71486 2.11048 2.11023 2.06248 2.16134 2.08122 2.04063 2.16019 2.07494 2.04806 2.22265 1.99772 2.06282 2.20854 2.00350 2.07114 2.12342 2.09229 2.06748 2.13167 2.07493 2.07659 2.10547 2.11235 2.06536 2.10658 2.09300 2.08360 2.09872 2.09557 2.08890 2.11804 2.09454 2.07061 2.12563 2.07569 2.08187 2.10303 2.09915 2.08100 2.09585 2.10206 2.08527 2.07576 2.10234 2.10509 3.14060 3.14291 3.14086 -0.00095 -0.00114 3.14024 0.00161 3.14139 -3.14005 -0.00027 3.14127 0.00049 -0.00025 -3.14103 -3.14124 0.00018 0.00029 -3.14148 0.00706 -3.13639 -3.13502 0.00471 -3.14134 0.00125 0.00073 -3.13986 3.14139 -0.00006 -0.00066 3.14107 3.13997 0.00029 0.00025 -3.13942 0.00031 -3.14097 3.14110 -0.00018 -0.00037 3.14092 3.14140 -0.00050 3.14101 -0.00089 -0.00037 3.14090 -3.14099 0.00091 0.00040 -3.14089 -0.00029 -3.14142 3.14032 -0.00082 0.00014 3.14138 3.14159 -0.00036 -0.00026 3.14112 3.14088 -0.00093 0.00033 -3.14104 -3.14091 0.00090 -0.00014 0.00000 0.00000 0.00060 0.00020 -0.00014 -0.00010 0.00005 -0.00006 -0.00006 -0.00008 0.00006 0.00004 0.00000 0.00006 -0.00002 0.00003 0.00005 0.00015 0.00002 0.00003 -0.00002 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00014 0.00003 0.00010 -0.00010 0.00005 0.00005 -0.00017 0.00009 0.00008 -0.00019 0.00011 0.00008 -0.00001 -0.00009 0.00011 -0.00004 0.00002 0.00003 0.00006 0.00002 -0.00008 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00010 0.00009 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00009 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00000 0.00001 0.00008 0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00004 0.00003 -0.00003 0.00002 0.00004 0.00006 0.00002 0.00002 -0.00005 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00009 0.00006 0.00003 -0.00010 0.00009 0.00000 0.00000 -0.00012 0.00012 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00012 0.00010 0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00023 -0.00097 0.00000 0.00004 -0.00001 0.00003 0.00094 0.00057 0.00085 0.00048 0.00000 0.00016 0.00009 0.00025 -0.00002 -0.00001 -0.00011 -0.00009 0.00095 0.00054 0.00081 0.00039 0.00002 0.00017 0.00016 0.00031 -0.00003 0.00006 -0.00016 -0.00008 -0.00007 0.00035 0.00031 0.00073 -0.00002 0.00010 -0.00019 -0.00007 0.00007 0.00005 0.00005 0.00003 0.00002 -0.00011 -0.00002 -0.00015 -0.00004 -0.00002 0.00000 0.00002 -0.00010 0.00005 -0.00025 -0.00011 0.00010 0.00007 0.00001 -0.00002 0.00003 0.00009 -0.00012 -0.00005 -0.00003 -0.00009 0.00000 -0.00006 -0.00010 -0.00002 -0.00002 0.00034 0.00051 -0.00026 -0.00021 0.00022 -0.00013 -0.00015 -0.00007 0.00006 0.00000 0.00006 0.00007 0.00001 0.00004 0.00006 0.00022 0.00003 0.00004 0.00001 0.00008 0.00006 0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00003 -0.00009 -0.00005 0.00014 -0.00036 0.00012 0.00024 -0.00031 0.00017 0.00014 -0.00050 0.00022 0.00028 -0.00058 0.00030 0.00029 -0.00007 -0.00037 0.00044 -0.00016 0.00009 0.00008 0.00019 0.00001 -0.00020 0.00007 -0.00019 0.00012 0.00013 -0.00014 0.00001 0.00001 -0.00038 0.00037 -0.00005 0.00008 -0.00004 -0.00016 0.00006 0.00010 -0.00013 0.00006 0.00008 0.00019 -0.00008 -0.00011 -0.00016 -0.00028 0.00027 0.00046 0.00055 0.00074 -0.00231 0.00002 -0.00234 -0.00001 0.00042 -0.00059 0.00045 -0.00056 -0.00042 -0.00002 -0.00045 -0.00006 -0.00396 -0.00194 -0.00329 -0.00128 0.00026 -0.00054 -0.00039 -0.00120 -0.00027 -0.00028 0.00035 0.00034 0.00215 0.00006 -0.00026 -0.00234 -0.00035 -0.00074 0.00064 0.00025 0.00035 0.00067 -0.00004 0.00027 0.00042 0.00080 0.00023 0.00061 -0.00042 -0.00073 -0.00023 -0.00054 0.00025 -0.00027 0.00104 0.00053 -0.00016 0.00022 -0.00015 0.00024 -0.00004 0.00023 0.00047 0.00074 0.00000 -0.00028 -0.00038 -0.00066 -0.00023 -0.00001 -0.00001 0.00042 0.00051 -0.00029 -0.00023 0.00017 -0.00012 -0.00014 -0.00006 0.00010 0.00003 0.00002 0.00010 -0.00002 0.00006 0.00010 0.00028 0.00005 0.00006 -0.00004 0.00011 0.00002 0.00007 -0.00005 0.00001 0.00004 0.00000 0.00001 -0.00008 -0.00002 0.00010 -0.00040 0.00012 0.00028 -0.00031 0.00018 0.00013 -0.00059 0.00028 0.00031 -0.00068 0.00038 0.00029 -0.00008 -0.00048 0.00056 -0.00018 0.00007 0.00012 0.00021 0.00003 -0.00024 0.00008 -0.00018 0.00011 0.00014 -0.00013 -0.00001 0.00003 -0.00050 0.00047 -0.00004 0.00004 0.00000 -0.00017 0.00010 0.00008 -0.00015 0.00010 0.00005 0.00020 -0.00008 -0.00012 0.00007 -0.00125 0.00026 0.00050 0.00054 0.00077 -0.00137 0.00059 -0.00150 0.00046 0.00041 -0.00043 0.00054 -0.00030 -0.00044 -0.00003 -0.00056 -0.00015 -0.00301 -0.00140 -0.00249 -0.00088 0.00028 -0.00037 -0.00023 -0.00088 -0.00030 -0.00023 0.00019 0.00026 0.00207 0.00042 0.00005 -0.00161 -0.00038 -0.00064 0.00045 0.00019 0.00042 0.00071 0.00001 0.00030 0.00044 0.00069 0.00021 0.00047 -0.00046 -0.00075 -0.00023 -0.00052 0.00015 -0.00022 0.00079 0.00042 -0.00007 0.00029 -0.00014 0.00022 -0.00002 0.00033 0.00035 0.00069 -0.00003 -0.00037 -0.00038 -0.00072 2.63035 1.92002 1.92000 2.26295 2.76373 2.70020 2.69701 2.76896 2.70301 2.70029 2.59920 2.07878 2.07688 2.64721 2.07033 2.65161 2.07379 2.70158 2.69495 2.07312 2.07248 2.64961 2.06890 2.65288 2.07222 2.69519 2.06901 2.69001 2.06863 2.71487 2.11040 2.11020 2.06258 2.16094 2.08134 2.04091 2.15988 2.07511 2.04819 2.22206 1.99800 2.06312 2.20787 2.00389 2.07143 2.12334 2.09180 2.06804 2.13148 2.07499 2.07671 2.10568 2.11238 2.06512 2.10666 2.09282 2.08371 2.09886 2.09544 2.08889 2.11806 2.09404 2.07108 2.12559 2.07573 2.08186 2.10286 2.09925 2.08108 2.09570 2.10216 2.08532 2.07596 2.10226 2.10497 3.14067 3.14166 3.14112 -0.00045 -0.00060 3.14102 0.00024 -3.14120 -3.14155 0.00019 -3.14150 0.00007 0.00028 -3.14133 3.14150 0.00015 -0.00028 3.14156 0.00405 -3.13780 -3.13751 0.00383 -3.14106 0.00088 0.00050 -3.14074 3.14109 -0.00029 -0.00047 3.14134 -3.14115 0.00071 0.00029 -3.14104 -0.00007 3.14158 3.14155 0.00001 0.00005 -3.14155 3.14141 -0.00020 3.14145 -0.00020 -0.00016 3.14137 -3.14144 0.00016 0.00017 -3.14141 -0.00014 3.14155 3.14111 -0.00039 0.00007 -3.14152 3.14145 -0.00014 -0.00027 3.14144 3.14123 -0.00024 0.00030 -3.14141 -3.14129 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000072 0.009672 0.002115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.895881e-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 R28 R29 R30 1 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 9 28 29 17 5 7 8 6 12 13 6 18 19 10 20 11 21 10 11 22 23 14 24 15 25 16 26 16 27 17 1.392 1.016 1.016 1.1973 1.4622 1.429 1.4273 1.4652 1.4304 1.429 1.3755 1.1 1.099 1.4008 1.0955 1.4032 1.0974 1.4296 1.426 1.097 1.0967 1.4021 1.0948 1.4038 1.0965 1.4263 1.0949 1.4235 1.0947 1.4366 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 28 5 5 7 6 6 12 3 3 6 4 4 5 3 3 10 3 3 11 1 1 10 7 7 9 8 8 9 4 4 14 4 4 15 12 12 16 13 13 16 14 14 15 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 29 29 7 8 8 12 13 13 6 18 18 5 19 19 10 20 20 11 21 21 10 11 11 9 22 22 9 23 23 14 24 24 15 25 25 16 26 26 16 27 27 15 17 17 120.9215 120.9071 118.1714 123.8358 119.245 116.9192 123.7698 118.885 117.3451 127.3485 114.4608 118.1906 126.5402 114.7923 118.6675 121.6629 119.8794 118.4577 122.1356 118.8846 118.9799 120.6347 121.0289 118.3364 120.6982 119.9201 119.3816 120.2476 120.0673 119.6851 121.3546 120.0083 118.6371 121.7896 118.9283 119.2821 120.4949 120.2725 119.2326 120.0835 120.4394 119.4771 118.9323 120.4551 120.6126 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 2 17 16 26 -1 179.9434 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 28 28 29 29 7 7 8 8 5 5 8 8 5 5 7 7 12 12 13 13 6 6 13 13 6 6 12 12 3 3 18 18 3 3 20 20 3 3 21 21 1 1 11 11 1 1 10 10 4 4 24 24 4 4 25 25 12 12 26 26 13 13 27 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 11 10 11 6 18 6 18 10 20 10 20 11 21 11 21 5 19 5 19 14 24 14 24 15 25 15 25 4 19 4 19 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 16 26 16 26 16 27 16 27 15 17 15 17 14 17 14 179.9579 -0.0542 -0.0653 179.9226 0.0923 -180.0116 -179.9117 -0.0156 -180.0185 0.0283 -0.0146 -179.9678 180.0201 0.0101 0.0164 180.0063 0.4045 -179.702 -179.6234 0.2701 -179.9855 0.0719 0.042 -179.9006 179.9882 -0.0036 -0.0379 179.9703 -180.0933 0.0169 0.0141 -179.8757 0.0177 180.0359 179.9716 -0.0103 -0.0212 -180.0385 179.9889 -0.0285 179.9668 -0.0512 -0.0214 179.9606 -179.9652 0.0521 0.023 -179.9598 -0.0164 180.0098 179.927 -0.0467 0.008 -180.0122 179.9998 -0.0204 -0.0148 179.9727 179.9592 -0.0533 0.019 -179.9686 -179.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 208.17389999999995 AuxInfo=1/0/N:6,5,12,13,14,15,7,8,10,11,17,4,3,16,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1/rA:29NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s1;s7s9;s8s9;s4;s4;s12;s13;s14s15;s2s16;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.304515 0.000000 4.221126 9.109201 0.000000 7.951994 5.380531 3.822789 0.000000 5.654603 7.690976 1.433476 2.491775 0.000000 6.512721 6.835087 2.464108 1.454557 1.355056 0.000000 3.705351 9.761137 1.405326 4.388702 2.467677 2.941715 0.000000 3.705215 10.028124 1.405453 4.939620 2.467603 3.707423 2.415941 0.000000 1.410489 11.900604 2.810637 6.559194 4.244113 5.129003 2.416098 2.415940 0.000000 2.429524 11.154204 2.434067 5.778379 3.746800 4.327294 1.394981 2.789683 1.394884 0.000000 2.429524 11.388502 2.434149 6.207110 3.746714 4.880217 2.789814 1.394867 1.394856 2.415988 0.000000 8.596816 4.836208 4.383065 1.394822 2.956857 2.467766 5.209455 5.271090 7.187850 6.578377 6.627216 0.000000 8.856793 4.836699 4.911648 1.394774 3.712881 2.467773 5.241639 6.094742 7.505131 6.594409 7.290876 2.415910 0.000000 9.989516 3.502692 5.772562 2.416045 4.342331 3.746980 6.575229 6.627109 8.579981 7.953694 7.996554 1.395011 2.789763 0.000000 10.214011 3.503488 6.183405 2.415941 4.888522 3.746892 6.600654 7.299253 8.847387 7.966854 8.554558 2.789742 1.394899 2.415992 0.000000 10.723753 2.590807 6.544687 2.789724 5.141233 4.244281 7.172698 7.527583 9.323086 8.564912 8.864165 2.415997 2.416045 1.394774 1.394949 0.000000 12.146542 1.161942 7.956933 4.218589 6.543449 5.673145 8.600083 8.900260 10.743823 9.992846 10.252251 3.722464 3.722865 2.445103 2.445831 1.428865 0.000000 6.192762 7.464685 2.133586 2.755921 1.086082 2.126467 3.392703 2.642477 4.805463 4.554280 4.026558 2.697003 4.096240 4.017298 5.063954 5.032162 6.358259 0.000000 6.318751 7.347102 2.729401 2.142056 2.127860 1.086352 2.674806 4.084567 5.010945 3.993527 5.047512 3.385887 2.627109 4.544804 4.011451 4.792539 6.197706 3.093512 0.000000 4.549190 9.334064 2.188278 4.055561 2.737434 2.699689 1.086466 3.420045 3.378727 2.120962 3.874929 5.037849 4.713996 6.331628 6.077002 6.772266 8.182886 3.776498 2.116422 0.000000 4.569697 9.794995 2.171020 5.034810 2.706871 4.024549 3.410476 1.088156 3.393340 3.877645 2.142138 5.119436 6.259160 6.395239 7.339404 7.397753 8.706128 2.439837 4.622411 4.338791 0.000000 2.669717 11.734245 3.412771 6.402277 4.613962 4.979335 2.148012 3.876658 2.161815 1.087037 3.405440 7.307190 7.073627 8.651730 8.455274 9.159660 10.578608 5.500312 4.448815 2.419698 4.964661 0.000000 2.670345 12.128513 3.412707 7.081607 4.613546 5.819871 3.876861 2.147636 2.162207 3.405740 1.087104 7.385399 8.202068 8.721736 9.423229 9.653670 11.011959 4.708812 6.065086 4.962011 2.450140 4.311417 0.000000 8.191329 5.617114 4.055246 2.182536 2.710777 2.731728 5.045668 4.749362 6.797696 6.345104 6.112028 1.085843 3.417508 2.124006 3.874498 3.380413 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0.79976 0.16089 0.25890 0.21404 0.52316 0.24543 0.52269 0.25061 0.52167 0.24528 0.52004 0.24331 0.51955 0.25432 0.51921 0.25476 0.52050 0.23847 0.51889 0.23617 0.51777 0.22454 0.51763 0.22401 0.49736 0.19666 0.49746 0.19616 9.3369 -0.7465 -0.0245 9.3667 -110.7709 -84.7257 -104.1036 2.1044 0.6096 0.6318 -10.9041 15.1410 -4.2369 2.1044 0.6096 0.6318 650.7230 -1.6588 -0.1791 3.7468 -40.0634 6.7702 -19.5623 0.7860 0.6640 26.5820 -10134.8816 -547.2666 -180.5833 133.5256 54.8906 -4.0927 -1.2627 -1.8411 -1.3429 -1448.3227 -1669.0009 -128.4301 57.1685 -4.9132 0.2396 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 0 0 0 208.17389999999995 AuxInfo=1/0/N:6,5,12,13,14,15,7,8,10,11,17,4,3,16,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1/rA:29NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s1;s7s9;s8s9;s4;s4;s12;s13;s14s15;s2s16;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.605587 0.000000 4.272837 9.345047 0.000000 8.127133 5.504122 3.911691 0.000000 5.734172 7.897920 1.462233 2.537411 0.000000 6.687083 6.968236 2.543687 1.465182 1.375470 0.000000 3.730491 10.059352 1.429039 4.558854 2.550941 3.093802 0.000000 3.729411 10.264196 1.427320 5.025612 2.492916 3.799225 2.434395 0.000000 1.392040 12.216988 2.880811 6.746591 4.342172 5.315747 2.459814 2.453184 0.000000 2.451427 11.459496 2.471055 5.957563 3.829491 4.492396 1.400834 2.811711 1.429563 0.000000 2.453068 11.644371 2.477263 6.328624 3.796387 5.012540 2.821993 1.403182 1.425959 2.451967 0.000000 8.809426 4.915164 4.541776 1.430436 3.080392 2.553995 5.495208 5.355301 7.418211 6.852599 6.744290 0.000000 9.086021 4.914682 5.033119 1.429005 3.794642 2.492308 5.384577 6.274297 7.741149 6.768803 7.504744 2.442563 0.000000 10.211241 3.574496 5.942219 2.469686 4.480200 3.831606 6.856874 6.738997 8.819854 8.228344 8.133523 1.402133 2.817343 0.000000 10.454735 3.575636 6.330987 2.475161 5.004568 3.795317 6.771519 7.496686 9.097401 8.161468 8.780317 2.826675 1.403835 2.454551 0.000000 10.981230 2.633916 6.731403 2.870215 5.297076 4.334426 7.426337 7.712792 9.594940 8.826158 9.073872 2.455571 2.449563 1.426257 1.423467 0.000000 12.412207 1.197277 8.155445 4.306850 6.712578 5.770990 8.862402 9.098754 11.024464 10.262431 10.472152 3.768239 3.765699 2.485012 2.484543 1.436640 0.000000 6.242173 7.677674 2.163360 2.775244 1.099992 2.128710 3.485854 2.626389 4.875841 4.634403 4.028739 2.764062 4.183753 4.126181 5.193750 5.185092 6.531103 0.000000 6.527059 7.464013 2.796804 2.169118 2.133106 1.099022 2.797966 4.202848 5.223274 4.158676 5.219711 3.490962 2.628577 4.638796 4.031447 4.871575 6.281205 3.099576 0.000000 4.599944 9.619935 2.191380 4.217325 2.801524 2.820488 1.095520 3.436483 3.441399 2.150591 3.917336 5.366799 4.782359 6.647166 6.186172 7.014051 8.433151 3.875236 2.161713 0.000000 4.609795 9.981569 2.180518 5.061081 2.690274 4.065479 3.431942 1.097371 3.441405 3.909070 2.159914 5.089027 6.420122 6.409534 7.518075 7.528895 8.854007 2.350920 4.706080 4.350857 0.000000 2.688022 12.070615 3.460714 6.614675 4.715924 5.166894 2.167679 3.908734 2.187686 1.097024 3.447110 7.639209 7.252301 8.981413 8.656133 9.452155 10.879371 5.607556 4.628452 2.470078 5.006094 0.000000 2.697334 12.375286 3.465557 7.196276 4.663759 5.952574 3.918659 2.171081 2.187458 3.449411 1.096679 7.460445 8.437257 8.820872 9.667765 9.854723 11.223265 4.698026 6.250176 5.014015 2.484339 4.358715 0.000000 8.363578 5.719085 4.190148 2.193402 2.805955 2.805404 5.352585 4.741958 6.989806 6.626804 6.144911 1.094757 3.443315 2.153090 3.921288 3.438141 4.636402 2.127225 3.879183 5.445526 4.296989 7.519742 6.747712 0.000000 8.856436 5.732161 5.075785 2.181822 4.062064 2.686684 5.127760 6.429119 7.569588 6.451194 7.537915 3.438059 1.096532 3.913873 2.163090 3.439479 4.645048 4.690373 2.350729 4.345822 6.752126 6.781702 8.540546 4.355258 0.000000 10.822123 3.547921 6.598773 3.460860 5.158970 4.721452 7.640542 7.220713 9.440614 8.977022 8.623683 2.170824 3.912189 1.094863 3.444662 2.181313 2.703970 4.602139 5.613648 7.537326 6.738236 9.795364 9.207972 2.478789 5.008714 0.000000 11.221987 3.555813 7.207042 3.465479 5.948610 4.665884 7.500226 8.437109 9.891897 8.863790 9.678398 3.921341 2.173973 3.446604 1.094671 2.181306 2.708581 6.226648 4.706178 6.802337 8.526395 9.257477 10.603941 5.015922 2.494781 4.348609 0.000000 1.016035 14.209115 4.876395 8.784444 6.311485 7.378026 4.557726 4.065743 2.103255 3.376438 2.672241 9.345986 9.827277 10.744930 11.170783 11.604727 13.023882 6.676986 7.326053 5.499073 4.772849 3.701389 2.484213 8.801558 9.672833 11.278892 11.985084 0.000000 1.016029 14.097319 4.870438 8.593687 6.321691 7.131684 4.059187 4.552197 2.103105 2.666553 3.376454 9.397546 9.435336 10.791765 10.827608 11.463650 12.900150 6.946808 6.822078 4.752201 5.503968 2.469322 3.710291 9.042567 9.092797 11.468891 11.523994 1.743383 0.000000 2.5535443 0.1355816 0.1287460 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6684 LenP2D= 22128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.097561563733 -687.184386782740 -0.086825219007 -687.253233885594 -0.068847102854 -686.736330206767 0.516903678827 -687.284337968070 -0.548007761303 -687.339206004930 -0.054868036860 -687.340444089829 -0.001238084899 -687.340628114675 -0.000184024846 -687.340655502965 -0.000027388290 -687.340658962366 -0.000003459400 -687.340587273846 0.000071688520 -687.340587392039 -0.000000118193 -687.340587372488 0.000000019551 -687.340587470444 -0.000000097956 -687.340587481876 -0.000000011432 -687.340587482535 -0.000000000658 -687.340587482579 -0.000000000044 -687.340587482590 -0.000000000011 -687.340587483 18 6.847297698501e+02 -3.535785988990e+03 1.194366242151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67340621e+00 -2.93712735e-01 -9.63092398e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015116475 0.002145601 -0.000321218 -0.075925981 0.009638458 0.000726097 -0.001997455 -0.001386420 -0.001786940 0.029436753 0.001376707 -0.001864378 -0.001445952 0.003933454 0.001020541 -0.012637171 -0.006189706 0.000301279 0.013745352 -0.010968388 -0.002676269 0.006671479 0.006253954 -0.000371304 0.042915465 -0.004469466 0.001820239 -0.013408177 -0.014229424 -0.005251286 -0.006853837 0.017549550 0.006072974 -0.018158246 0.017443384 -0.005013883 -0.012808081 -0.011964971 0.002549360 0.010210473 0.017121334 -0.005756622 0.003781285 -0.018892134 0.006633728 -0.021751276 0.001633105 0.001033366 0.066007492 -0.008655558 -0.000825666 -0.005894867 0.007000696 0.002261295 0.005966267 -0.006125934 0.002312142 -0.006444436 -0.001512733 -0.001517559 -0.004133990 0.004342915 0.001287966 0.003834663 -0.005048977 -0.001966818 0.004994539 0.003775742 0.001731752 0.006455622 0.001248228 -0.001498494 0.004382113 -0.003909540 0.001184454 -0.004308521 0.003237000 -0.001170209 -0.004978506 -0.002211633 0.001123570 0.003922063 0.001264930 0.000649797 0.003539405 -0.002400173 -0.000687912 0.075925981 0.014182805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.353027679647 -687.355891060479 -0.002863380832 -687.355910909456 -0.000019848977 -687.355912604361 -0.000001694905 -687.355913947805 -0.000001343444 -687.355918548876 -0.000004601071 -687.355921423311 -0.000002874435 -687.355921690058 -0.000000266746 -687.355921601193 0.000000088864 -687.355921710639 -0.000000109446 -687.355921711323 -0.000000000684 -687.355921711420 -0.000000000097 -687.355921711458 -0.000000000038 -687.355921711449 0.000000000009 -687.355921711 14 6.837011241194e+02 -3.500234600500e+03 1.177166203791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15903 0.83141 0.81189 0.75634 0.95177 0.98376 1.21874 0.19102 0.21899 0.56157 1.16044 0.82964 0.95160 0.76414 1.05928 0.81184 0.83392 0.16226 0.22070 0.23726 1.17432 0.81397 0.75209 0.41296 0.90634 0.90836 0.80135 -0.14044 -0.37906 0.21592 1.17441 0.81390 0.76121 0.41846 0.92001 0.91764 0.74810 -0.13531 -0.34687 0.20315 1.17440 0.81389 0.75314 0.55839 0.91850 0.93965 0.74486 0.01853 0.15610 0.24794 1.17433 0.81395 0.74606 0.55297 0.90438 0.93404 0.78528 0.01929 0.15133 0.26040 1.17439 0.81400 0.75206 0.56088 0.92584 0.93121 0.75110 0.10151 0.13297 0.23839 1.17441 0.81401 0.75347 0.55649 0.92432 0.93107 0.74760 0.09689 0.15045 0.25052 1.17445 0.81410 0.77025 0.31782 0.82931 0.95091 0.77069 -0.06668 -0.23226 0.18129 1.17432 0.81411 0.74395 0.54540 0.91735 0.90922 0.80594 0.13174 0.10922 0.26998 1.17431 0.81413 0.74223 0.55275 0.92393 0.90172 0.81110 0.15659 0.08191 0.26918 1.17435 0.81401 0.74952 0.56073 0.92513 0.92743 0.76627 0.09982 0.12541 0.24292 1.17438 0.81402 0.75116 0.55732 0.92185 0.92977 0.76262 0.08182 0.15586 0.25339 1.17441 0.81398 0.75321 0.57163 0.92258 0.93271 0.74767 0.08527 0.14521 0.23609 1.17440 0.81399 0.75277 0.57811 0.93431 0.92253 0.74760 0.12038 0.10836 0.23291 1.17429 0.81410 0.75324 0.39338 0.86509 0.93309 0.83195 -0.08906 -0.28073 0.22097 1.17460 0.81362 0.78680 0.33635 0.95352 0.78528 0.78881 0.14284 0.26997 0.21432 0.51856 0.26569 0.51794 0.26641 0.51794 0.25970 0.51624 0.25813 0.51503 0.26626 0.51499 0.26511 0.51726 0.25614 0.51543 0.25322 0.51396 0.23428 0.51396 0.23323 0.49462 0.19451 0.49464 0.19436 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 27 28 29 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.684515 -0.031077 0.534194 0.525300 -0.325406 -0.342030 -0.382344 -0.399242 0.490141 -0.421223 -0.427843 -0.385604 -0.402185 -0.382755 -0.385361 0.383678 -0.266118 0.215747 0.215653 0.222356 0.225629 0.218701 0.219908 0.226605 0.231351 0.251758 0.252809 0.310869 0.311003 0.00000 4.09407290e+00 -2.78515259e-01 -1.50639871e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.4061 -0.7079 -0.0038 10.4301 -107.2666 -82.9615 -107.6283 2.3779 0.0785 0.2246 -7.9812 16.3240 -8.3428 2.3779 0.0785 0.2246 738.5631 -1.3900 0.0117 8.3484 -40.1862 0.0045 -20.2974 1.0206 -0.0350 0.5355 -10464.3194 -589.9001 -119.0632 171.1400 2.8900 8.8918 -1.3962 -2.4426 -2.9098 -1489.9257 -1803.7740 -146.5116 3.1200 -0.5450 2.4250 0 -687.3559217 6.424E-9 1.263E-4 -5.9337954,12.1364884,-6.202693,1.767876,0.0583638,0.1669854 C01 [X(C15H12N2)] 4.0940729 -0.2785153 -0.0015064 @ -0.000111495 0.000023517 -0.000017795 -0.000599548 0.000071098 0.000047903 0.000408693 -0.000115318 -0.000003748 -0.000118336 0.000066448 -0.000056132 -0.000364028 0.000087949 0.000081536 0.000204786 -0.000116312 0.000062464 -0.000015840 0.000036746 -0.000061927 -0.000057856 -0.000036176 -0.000037903 0.000306394 -0.000126831 0.000022069 -0.000043929 0.000076738 0.000013489 -0.000132037 0.000048638 -0.000012424 -0.000088871 -0.000035728 -0.000018705 0.000030346 0.000097644 -0.000017724 -0.000018807 0.000000676 -0.000003306 -0.000023954 -0.000068819 -0.000017934 0.000086445 0.000035083 0.000076169 0.000593116 -0.000079601 -0.000112370 -0.000022054 0.000058245 -0.000036967 0.000026189 -0.000031681 -0.000003354 -0.000110988 0.000009985 0.000012383 -0.000017634 0.000027011 -0.000005174 -0.000013249 -0.000030334 0.000015537 0.000005765 0.000029692 0.000028215 0.000104094 -0.000009699 0.000021228 0.000011903 -0.000032462 0.000000142 -0.000006900 0.000006288 0.000008108 -0.000005797 -0.000002940 0.000021566 -0.000015175 0.000009348 0.000007417 -0.000011234 0.000000794 -0.000012764 208.17389999999995 AuxInfo=1/0/N:6,5,12,13,14,15,7,8,10,11,17,4,3,16,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1/rA:29NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s1;s7s9;s8s9;s4;s4;s12;s13;s14s15;s2s16;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000154029 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:6,5,12,13,14,15,7,8,10,11,17,4,3,16,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1/rA:29NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s1;s7s9;s8s9;s4;s4;s12;s13;s14s15;s2s16;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31720.inp" -scrdir="/scratch/" chk=000154029-Freq.chk nprocshared=12 mem=21GB #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 000154029 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000600 0.000126 0.023254 0.005897 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.409393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.0113599774 194 456 194 58 58 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 29 29 29 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 0 0 0 208.17389999999995 AuxInfo=1/0/N:6,5,12,13,14,15,7,8,10,11,17,4,3,16,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1/rA:29NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s1;s7s9;s8s9;s4;s4;s12;s13;s14s15;s2s16;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.605586 0.000000 4.272836 9.345047 0.000000 8.127132 5.504122 3.911691 0.000000 5.734172 7.897920 1.462233 2.537411 0.000000 6.687083 6.968236 2.543688 1.465181 1.375470 0.000000 3.730490 10.059352 1.429039 4.558854 2.550941 3.093803 0.000000 3.729411 10.264195 1.427320 5.025611 2.492915 3.799225 2.434394 0.000000 1.392040 12.216988 2.880811 6.746591 4.342172 5.315748 2.459814 2.453185 0.000000 2.451427 11.459495 2.471055 5.957562 3.829491 4.492396 1.400834 2.811711 1.429563 0.000000 2.453068 11.644371 2.477263 6.328624 3.796387 5.012541 2.821993 1.403183 1.425959 2.451968 0.000000 8.809426 4.915164 4.541776 1.430436 3.080392 2.553995 5.495207 5.355300 7.418211 6.852600 6.744290 0.000000 9.086020 4.914682 5.033119 1.429005 3.794642 2.492308 5.384576 6.274297 7.741148 6.768802 7.504744 2.442564 0.000000 10.211241 3.574496 5.942219 2.469686 4.480200 3.831605 6.856874 6.738997 8.819854 8.228344 8.133523 1.402133 2.817343 0.000000 10.454735 3.575635 6.330987 2.475162 5.004569 3.795317 6.771519 7.496686 9.097402 8.161469 8.780318 2.826676 1.403835 2.454550 0.000000 10.981230 2.633916 6.731403 2.870216 5.297077 4.334426 7.426337 7.712792 9.594940 8.826158 9.073872 2.455571 2.449564 1.426256 1.423466 0.000000 12.412206 1.197277 8.155445 4.306850 6.712578 5.770990 8.862402 9.098753 11.024464 10.262431 10.472151 3.768239 3.765700 2.485011 2.484542 1.436640 0.000000 6.242172 7.677673 2.163360 2.775243 1.099992 2.128710 3.485854 2.626388 4.875841 4.634404 4.028740 2.764061 4.183753 4.126181 5.193750 5.185092 6.531102 0.000000 6.527058 7.464013 2.796804 2.169118 2.133106 1.099023 2.797965 4.202847 5.223274 4.158675 5.219711 3.490963 2.628577 4.638796 4.031448 4.871576 6.281205 3.099577 0.000000 4.599944 9.619935 2.191380 4.217324 2.801524 2.820489 1.095520 3.436482 3.441399 2.150591 3.917336 5.366799 4.782359 6.647166 6.186172 7.014051 8.433151 3.875236 2.161712 0.000000 4.609794 9.981569 2.180518 5.061081 2.690274 4.065480 3.431942 1.097371 3.441405 3.909070 2.159914 5.089027 6.420122 6.409534 7.518076 7.528895 8.854007 2.350920 4.706080 4.350857 0.000000 2.688022 12.070614 3.460713 6.614674 4.715923 5.166894 2.167679 3.908733 2.187685 1.097023 3.447109 7.639209 7.252300 8.981412 8.656133 9.452155 10.879370 5.607555 4.628451 2.470077 5.006093 0.000000 2.697333 12.375285 3.465557 7.196276 4.663759 5.952575 3.918659 2.171082 2.187458 3.449410 1.096679 7.460445 8.437257 8.820872 9.667766 9.854723 11.223265 4.698027 6.250176 5.014014 2.484339 4.358715 0.000000 8.363578 5.719084 4.190148 2.193402 2.805955 2.805403 5.352585 4.741958 6.989807 6.626804 6.144911 1.094757 3.443316 2.153090 3.921288 3.438141 4.636402 2.127225 3.879184 5.445526 4.296990 7.519741 6.747712 0.000000 8.856435 5.732161 5.075785 2.181822 4.062064 2.686684 5.127760 6.429118 7.569587 6.451194 7.537915 3.438059 1.096532 3.913873 2.163090 3.439479 4.645048 4.690373 2.350729 4.345822 6.752126 6.781701 8.540546 4.355258 0.000000 10.822123 3.547921 6.598773 3.460860 5.158970 4.721451 7.640542 7.220712 9.440614 8.977022 8.623683 2.170824 3.912189 1.094864 3.444662 2.181313 2.703970 4.602139 5.613649 7.537326 6.738237 9.795364 9.207972 2.478789 5.008714 0.000000 11.221987 3.555812 7.207043 3.465479 5.948610 4.665884 7.500227 8.437109 9.891898 8.863791 9.678399 3.921341 2.173974 3.446604 1.094671 2.181306 2.708581 6.226648 4.706178 6.802337 8.526395 9.257477 10.603942 5.015923 2.494782 4.348609 0.000000 1.016036 14.209115 4.876394 8.784443 6.311485 7.378027 4.557727 4.065743 2.103255 3.376438 2.672241 9.345986 9.827277 10.744930 11.170784 11.604727 13.023882 6.676986 7.326053 5.499073 4.772848 3.701389 2.484213 8.801558 9.672833 11.278892 11.985085 0.000000 1.016030 14.097319 4.870438 8.593687 6.321691 7.131684 4.059187 4.552197 2.103105 2.666553 3.376454 9.397546 9.435336 10.791765 10.827609 11.463651 12.900150 6.946809 6.822077 4.752201 5.503968 2.469322 3.710291 9.042567 9.092797 11.468891 11.523994 1.743384 0.000000 C15H12N2 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 0 0 0 208.17389999999995 AuxInfo=1/0/N:6,5,12,13,14,15,7,8,10,11,17,4,3,16,9,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1/rA:29NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s1;s7s9;s8s9;s4;s4;s12;s13;s14s15;s2s16;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5535443 0.1355816 0.1287460 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= 8001 NPrTT= 41434 LenC2= 6684 LenP2D= 22128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -687.133056464634 -687.211780768667 -0.078724304033 -687.252470184663 -0.040689415996 -686.832158906420 0.420311278243 -687.315224614655 -0.483065708235 -687.354808542242 -0.039583927587 -687.355802734813 -0.000994192571 -687.355898623649 -0.000095888836 -687.355919321723 -0.000020698074 -687.355922359765 -0.000003038042 -687.355922277827 0.000000081937 -687.355922600482 -0.000000322654 -687.355922685946 -0.000000085464 -687.355922707706 -0.000000021760 -687.355922710379 -0.000000002673 -687.355922710546 -0.000000000167 -687.355922710550 -0.000000000005 -687.355922710558 -0.000000000007 -687.355922711 18 6.837011202450e+02 -3.500234629325e+03 1.177166226392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182740738. IVT= 135328 IEndB= 135328 NGot= 2818572288 MDV= 2639538891 LenX= 2639538891 LenY= 2639500814 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614155. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.76D-15 1.11D-09 XBig12= 2.81D+03 4.95D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 4.31D+02 5.31D+00. 87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 2.29D+00 3.02D-01. 87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 1.68D-03 8.26D-03. 69 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 3.90D-07 1.21D-04. 15 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 3.42D-11 7.01D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 3.47D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 528.731 -2.608 157.548 0.007 0.000 67.454 1127.162 -22.311 337.813 -0.027 0.004 97.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.900S Fri Sep 1 06:44:20 2017 -14.02632 -14.00659 -9.96674 -9.94533 -9.94026 -9.93199 -9.92463 -9.92425 -9.91701 -9.91682 -9.91655 -9.91548 -9.91535 -9.91493 -9.91386 -9.91193 -9.90889 -0.85774 -0.82888 -0.79503 -0.77840 -0.73547 -0.70069 -0.69074 -0.68667 -0.65482 -0.59922 -0.57164 -0.56439 -0.55424 -0.51256 -0.50325 -0.48998 -0.48676 -0.45016 -0.43578 -0.41981 -0.40353 -0.39790 -0.39108 -0.38668 -0.38230 -0.35830 -0.35481 -0.34811 -0.34667 -0.32135 -0.31835 -0.31645 -0.30246 -0.29958 -0.29279 -0.28523 -0.25997 -0.24136 -0.23607 -0.21984 -0.17338 -0.09437 -0.05043 -0.04661 -0.03832 -0.00615 0.01107 0.04328 0.05380 0.07424 0.08364 0.08848 0.09503 0.10322 0.10410 0.11640 0.11645 0.14013 0.14372 0.14714 0.14992 0.15896 0.17415 0.18338 0.20165 0.20656 0.21499 0.23550 0.24440 0.25120 0.25815 0.26070 0.26464 0.26904 0.27489 0.28385 0.28527 0.29351 0.30574 0.30699 0.32001 0.32439 0.33127 0.33343 0.34404 0.34913 0.34921 0.35123 0.36179 0.36768 0.37100 0.37865 0.38723 0.38730 0.39381 0.40513 0.40925 0.41326 0.41899 0.42468 0.42911 0.43251 0.44048 0.44140 0.44465 0.46084 0.46618 0.47694 0.48715 0.49271 0.50729 0.52329 0.53157 0.54058 0.57269 0.58361 0.60854 0.61933 0.62813 0.63801 0.64321 0.65192 0.66572 0.68802 0.70488 0.73554 0.74092 0.76418 0.76971 0.78888 0.85367 0.86509 0.88950 0.90832 0.91999 0.93337 0.94876 0.95477 0.97312 0.98726 1.01137 1.02594 1.03402 1.04355 1.06102 1.08244 1.12476 1.12643 1.16149 1.19438 1.22807 1.26252 1.31946 1.32545 1.34949 1.35415 1.40302 1.44478 1.46588 1.50346 22.24718 22.38559 22.49060 22.51882 22.55865 22.56571 22.57198 22.60452 22.65737 22.69356 22.71654 22.73314 22.75436 22.76904 22.79891 31.47464 31.49239 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 27 28 29 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.684517 -0.031078 0.534196 0.525306 -0.325409 -0.342029 -0.382352 -0.399239 0.490144 -0.421223 -0.427844 -0.385616 -0.402181 -0.382750 -0.385364 0.383677 -0.266115 0.215747 0.215652 0.222358 0.225629 0.218700 0.219910 0.226608 0.231352 0.251757 0.252810 0.310869 0.311002 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 16 17 N N C C C C C C C C C C C C C C C -0.062646 -0.031078 0.534196 0.525306 -0.109662 -0.126377 -0.159994 -0.173610 0.490144 -0.202522 -0.207935 -0.159008 -0.170829 -0.130993 -0.132554 0.383677 -0.266115 0.00000 4.09504908e+00 2.63716936e-01 8.96488015e-04 5.28730598e+02 -2.60813491e+00 1.57547603e+02 7.18817200e-03 -6.17636770e-05 6.74540266e+01 -2.9381 -0.0002 0.0002 0.0009 5.1655 6.0481 28.6951 32.7801 55.4993 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 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|A|A|A|A|A|A|A|A|A 28.6781 32.7784 55.4959 72.8770 135.9041 143.6210 181.8066 188.9660 254.4122 273.6484 357.0488 368.6386 392.4997 398.2350 403.3520 410.4737 435.1267 465.9500 467.5885 520.6723 543.6068 554.1959 562.3851 636.7740 645.4979 726.9875 727.6105 748.1025 796.1604 811.8395 821.9512 831.0061 839.8012 844.1239 867.1722 893.3167 943.4423 956.4690 967.6397 978.4046 984.8157 996.8033 1005.8135 1018.7848 1120.0470 1133.2236 1185.0588 1191.3507 1210.4138 1213.2034 1251.0011 1296.8636 1302.7786 1320.6461 1330.6700 1336.1965 1367.9581 1391.8265 1427.5651 1451.5184 1496.9253 1524.7098 1546.4143 1567.0777 1602.4447 1631.8814 1639.3734 1649.6261 2168.3739 3087.0969 3100.5214 3114.9425 3119.2617 3128.6518 3138.6878 3139.3846 3148.4166 3159.9599 3164.3215 3561.5708 3701.5038 3.5483 6.8087 6.0326 5.5192 7.4656 4.9285 6.9446 2.8642 5.1594 3.8220 3.1952 2.9800 1.0476 1.2708 2.8723 2.8830 8.5486 4.3652 4.1294 2.6282 7.1242 6.4276 2.7889 6.9982 7.1641 5.9859 3.1275 3.4932 4.8316 1.2954 1.6211 5.7599 1.2925 1.6622 4.3703 2.0244 1.3644 1.3691 1.3600 1.3804 1.2159 2.7579 2.9327 1.4442 1.4675 1.2894 1.6454 1.1303 2.0222 2.1205 1.3556 2.0975 1.4686 1.5473 3.6405 1.3138 3.2130 3.5111 3.9619 4.0089 2.5426 3.1369 6.2680 6.1696 5.4271 4.3768 1.6705 2.6716 12.6278 1.0906 1.0866 1.0868 1.0874 1.0886 1.0959 1.0876 1.0962 1.0961 1.0975 1.0450 1.1040 0.0017 0.0043 0.0109 0.0173 0.0812 0.0599 0.1352 0.0603 0.1968 0.1686 0.2400 0.2386 0.0951 0.1187 0.2753 0.2862 0.9536 0.5584 0.5319 0.4198 1.2404 1.1631 0.5197 1.6719 1.7587 1.8640 0.9755 1.1519 1.8045 0.5030 0.6453 2.3435 0.5371 0.6978 1.9363 0.9518 0.7155 0.7380 0.7503 0.7785 0.6948 1.6145 1.7480 0.8832 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