Gaussian 09 GINC-KIMIK2068 CBGUSER 000083088 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.10149999999987 0 1 AuxInfo=1/0/N:12,13,17,18,11,14,15,16,9,10,8,3,6,4,7,1,2,5/E:(1,2)(3,4)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,13.1,15.1,16.1,17.1,18.1/rA:27O1O1OOO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s8;s8;s8;s1s9s11;s2s10s11;s5s9s10;s3s6s12;s4s7s13;s11;s12;s12;s13;s13;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13399.inp" -scrdir="/scratch/" chk=000083088.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 000083088 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 17 26 18 27 16 17 18 11 12 13 14 16 24 15 16 25 14 15 19 17 20 21 18 22 23 1.2322 1.2321 1.3573 0.981 1.3573 0.981 1.2323 1.2244 1.2246 1.4612 1.4628 1.463 1.3831 1.3876 1.0164 1.383 1.3879 1.0162 1.5078 1.5079 1.0971 1.5038 1.0959 1.0965 1.5038 1.0996 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 11 11 12 14 14 16 15 15 16 8 8 8 14 14 15 8 8 8 17 17 20 8 8 8 18 18 22 1 1 9 2 2 10 5 5 9 3 3 6 4 4 7 3 4 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 12 13 13 16 24 24 16 25 25 14 15 19 15 19 19 17 20 21 20 21 21 18 22 23 22 23 23 9 11 11 10 11 11 9 10 10 6 12 12 7 13 13 111.8875 111.8915 110.506 110.4956 110.4082 127.3694 116.3356 116.2948 127.3645 116.3431 116.2922 106.9058 107.6402 113.2257 118.1664 107.0241 104.093 108.6594 112.756 113.7583 106.1549 107.7682 107.3674 108.6582 109.589 119.1329 102.2761 113.2182 102.4078 122.311 121.7985 115.8904 122.3581 121.7497 115.8918 122.3516 122.3316 115.3167 123.2183 112.9396 123.8137 123.209 112.9486 123.8137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 26 26 27 27 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 16 16 24 24 14 14 24 24 16 16 25 25 15 15 25 25 8 8 15 15 19 19 8 8 14 14 19 19 8 8 20 20 21 21 8 8 22 22 23 23 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 6 12 7 13 14 15 19 14 15 19 17 20 21 17 20 21 18 22 23 18 22 23 1 11 1 11 5 10 5 10 2 11 2 11 5 9 5 9 1 9 1 9 1 9 2 10 2 10 2 10 3 6 3 6 3 6 4 7 4 7 4 7 0.7895 178.9119 0.806 178.923 59.997 -67.9074 177.6045 -62.5002 169.5954 55.1073 -179.9996 62.6063 -59.962 -57.4514 -174.8455 62.5862 -60.0003 -171.0003 71.6486 177.4453 66.4453 -50.9058 -179.7249 0.18 0.119 -179.9761 179.8896 -0.0385 0.0457 -179.8825 179.5985 -0.168 -0.2385 179.995 -179.8963 0.0319 -0.0592 179.8689 58.1349 -121.7706 179.602 -0.3034 -63.4739 116.6207 -58.3787 121.3894 -179.47 0.2981 62.0514 -118.1806 121.7381 -60.1524 -116.7368 61.3727 -1.955 176.1545 121.7399 -60.1564 -122.435 55.6687 -13.0071 165.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 162 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 27 27 27 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= 42021 LenC2= 7250 LenP2D= 24405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.36D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00235 0.00416 0.00616 0.01065 0.01190 0.01351 0.01716 0.01848 0.01895 0.01914 0.01998 0.02194 0.02294 0.02504 0.03319 0.03889 0.03953 0.04304 0.04967 0.05359 0.06308 0.06612 0.07003 0.07088 0.09621 0.10244 0.13510 0.13800 0.15766 0.15970 0.15991 0.16333 0.18788 0.20644 0.20967 0.21805 0.22756 0.23412 0.23926 0.24339 0.24719 0.24921 0.25014 0.26293 0.26892 0.28645 0.29182 0.30529 0.31436 0.32961 0.33761 0.33957 0.34108 0.34249 0.34898 0.35438 0.38939 0.39302 0.43183 0.44870 0.44972 0.45304 0.45688 0.48094 0.49033 0.51090 0.51354 0.52677 0.58911 0.84465 0.89007 0.90085 0.91115 0.93531 RFO step: Lambda=-1.08704275D-07. 1 2 3 0.00191681 0.00000263 0.00000000 0.00000123 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.37638 2.36405 2.64548 1.88126 2.63032 1.88181 2.37022 2.35766 2.37215 2.74719 2.77333 2.78533 2.65752 2.66784 1.93861 2.67482 2.66132 1.93782 2.93132 2.91323 2.11570 2.88436 2.08331 2.10900 2.86775 2.08446 2.10817 1.91207 1.91540 2.02134 2.05582 1.99955 2.20078 2.05914 2.01810 2.22881 2.03701 2.01306 2.00367 1.97692 1.85264 1.96700 1.83599 1.80559 1.97847 1.91224 1.97659 1.85605 1.87284 1.86015 1.99660 1.88422 1.96951 1.86265 1.86611 1.87875 2.12142 2.14835 2.01090 2.10942 2.18811 1.98408 2.13986 2.14486 1.99727 2.13898 1.90678 2.23698 2.12741 1.92129 2.23381 -0.00336 -3.11527 0.00703 -3.09790 1.17710 -1.11651 -3.08593 -1.28353 2.70604 0.73662 2.61748 0.54743 -1.52659 -1.18316 3.02998 0.95596 -0.91886 -2.98930 1.21982 2.89546 0.82501 -1.24905 -2.91923 0.29632 0.10814 -2.95950 3.13131 0.04104 0.10159 -2.98868 2.90195 -0.29666 -0.13475 2.94983 -3.13037 -0.04027 -0.09246 2.99765 0.31532 -2.90150 2.61368 -0.60314 -1.71440 1.35197 -0.29546 2.90615 -2.60704 0.59457 1.70235 -1.37923 -2.91331 0.26011 -0.81110 2.36231 1.17428 -1.93549 -2.88481 0.29629 -0.80220 2.37889 1.20448 -1.89762 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00007 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00012 0.00017 0.00003 -0.00006 0.00003 -0.00003 -0.00004 -0.00004 0.00019 0.00033 0.00018 -0.00005 0.00007 0.00001 0.00012 -0.00008 0.00001 -0.00012 0.00022 0.00007 -0.00019 0.00005 -0.00009 -0.00009 -0.00008 0.00000 -0.00014 -0.00002 -0.00024 -0.00034 -0.00002 0.00010 -0.00001 -0.00006 -0.00008 0.00006 0.00002 0.00037 -0.00018 -0.00012 -0.00009 -0.00010 0.00009 -0.00025 -0.00006 -0.00010 -0.00015 0.00043 0.00015 -0.00030 -0.00008 -0.00003 -0.00004 0.00028 0.00019 -0.00004 0.00009 -0.00004 0.00005 -0.00002 -0.00005 -0.00004 0.00006 -0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00013 -0.00012 -0.00061 -0.00072 0.00050 0.00058 -0.00047 -0.00053 -0.00047 0.00039 0.00034 0.00039 0.00183 0.00221 0.00213 0.00087 0.00126 0.00118 -0.00152 -0.00123 -0.00140 -0.00059 -0.00030 -0.00047 -0.00015 -0.00025 0.00015 0.00005 0.00027 0.00041 -0.00003 0.00011 -0.00007 -0.00032 0.00001 -0.00024 0.00007 -0.00007 0.00000 -0.00014 -0.00026 -0.00016 -0.00025 -0.00015 -0.00025 -0.00015 0.00045 0.00071 0.00017 0.00043 0.00028 0.00054 -0.00148 -0.00160 -0.00181 -0.00192 -0.00151 -0.00162 0.00090 0.00098 0.00059 0.00067 0.00092 0.00101 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00005 0.00005 -0.00002 0.00006 -0.00001 0.00002 -0.00002 -0.00001 -0.00006 -0.00006 -0.00005 -0.00002 0.00001 -0.00005 0.00013 -0.00004 -0.00001 -0.00008 0.00001 -0.00023 -0.00045 -0.00001 0.00002 0.00005 -0.00006 -0.00014 0.00002 0.00010 -0.00008 0.00014 -0.00014 -0.00005 0.00018 -0.00005 -0.00002 -0.00020 0.00010 -0.00006 0.00006 0.00013 -0.00012 0.00012 0.00005 0.00002 -0.00012 0.00006 0.00004 0.00009 -0.00014 -0.00003 0.00008 -0.00007 -0.00005 0.00008 0.00004 0.00006 -0.00014 0.00008 0.00004 -0.00002 -0.00003 0.00005 -0.00009 0.00005 0.00020 -0.00057 -0.00055 -0.00048 0.00040 0.00042 0.00050 0.00109 0.00132 0.00124 -0.00002 0.00022 0.00013 -0.00131 -0.00135 -0.00154 -0.00027 -0.00031 -0.00049 -0.00002 0.00027 0.00015 0.00043 0.00100 -0.00030 0.00083 -0.00047 -0.00064 -0.00083 -0.00034 -0.00054 -0.00068 0.00061 -0.00098 0.00031 -0.00025 -0.00054 -0.00018 -0.00047 -0.00016 -0.00045 0.00050 0.00071 0.00053 0.00074 0.00036 0.00058 -0.00008 -0.00023 -0.00039 -0.00053 -0.00024 -0.00039 0.00145 0.00161 0.00154 0.00170 0.00157 0.00173 0.00007 -0.00012 0.00014 0.00000 -0.00011 0.00002 -0.00002 -0.00006 0.00000 0.00023 0.00038 0.00023 -0.00007 0.00013 0.00000 0.00015 -0.00010 0.00000 -0.00017 0.00015 0.00002 -0.00020 0.00006 -0.00015 0.00004 -0.00011 -0.00001 -0.00023 -0.00001 -0.00047 -0.00078 -0.00003 0.00012 0.00004 -0.00012 -0.00022 0.00008 0.00012 0.00029 -0.00004 -0.00026 -0.00014 0.00008 0.00003 -0.00027 -0.00026 0.00000 -0.00021 0.00049 0.00028 -0.00043 0.00005 0.00002 -0.00002 0.00016 0.00025 0.00000 0.00017 -0.00018 0.00002 0.00007 -0.00012 -0.00009 0.00014 0.00001 0.00002 -0.00012 0.00011 0.00003 0.00011 -0.00015 -0.00056 -0.00080 0.00055 0.00078 -0.00104 -0.00108 -0.00095 0.00079 0.00075 0.00089 0.00292 0.00354 0.00337 0.00086 0.00148 0.00130 -0.00284 -0.00258 -0.00294 -0.00087 -0.00060 -0.00096 -0.00017 0.00002 0.00030 0.00048 0.00126 0.00011 0.00080 -0.00036 -0.00070 -0.00115 -0.00033 -0.00078 -0.00061 0.00054 -0.00098 0.00017 -0.00051 -0.00070 -0.00043 -0.00062 -0.00040 -0.00060 0.00095 0.00142 0.00070 0.00117 0.00064 0.00112 -0.00157 -0.00183 -0.00220 -0.00246 -0.00175 -0.00201 0.00235 0.00259 0.00213 0.00238 0.00249 0.00273 2.37645 2.36393 2.64562 1.88126 2.63021 1.88183 2.37020 2.35761 2.37215 2.74742 2.77371 2.78556 2.65745 2.66798 1.93862 2.67497 2.66122 1.93781 2.93115 2.91338 2.11572 2.88416 2.08337 2.10885 2.86779 2.08435 2.10816 1.91185 1.91538 2.02088 2.05504 1.99952 2.20090 2.05918 2.01799 2.22859 2.03708 2.01318 2.00397 1.97688 1.85238 1.96686 1.83607 1.80562 1.97820 1.91198 1.97659 1.85584 1.87333 1.86042 1.99617 1.88426 1.96953 1.86263 1.86627 1.87901 2.12142 2.14852 2.01071 2.10945 2.18818 1.98397 2.13976 2.14500 1.99727 2.13899 1.90666 2.23709 2.12743 1.92140 2.23366 -0.00392 -3.11608 0.00758 -3.09712 1.17606 -1.11759 -3.08688 -1.28274 2.70680 0.73751 2.62040 0.55097 -1.52323 -1.18230 3.03146 0.95726 -0.92170 -2.99188 1.21688 2.89459 0.82441 -1.25001 -2.91940 0.29633 0.10844 -2.95902 3.13258 0.04115 0.10239 -2.98904 2.90124 -0.29781 -0.13508 2.94905 -3.13099 -0.03973 -0.09344 2.99782 0.31481 -2.90220 2.61325 -0.60376 -1.71480 1.35137 -0.29451 2.90757 -2.60634 0.59575 1.70299 -1.37811 -2.91487 0.25828 -0.81330 2.35985 1.17253 -1.93751 -2.88246 0.29888 -0.80007 2.38127 1.20697 -1.89488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000018 0.006640 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.496568e-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 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 17 26 18 27 16 17 18 11 12 13 14 16 24 15 16 25 14 15 19 17 20 21 18 22 23 1.2575 1.251 1.3999 0.9955 1.3919 0.9958 1.2543 1.2476 1.2553 1.4537 1.4676 1.4739 1.4063 1.4118 1.0259 1.4155 1.4083 1.0254 1.5512 1.5416 1.1196 1.5263 1.1024 1.116 1.5176 1.1031 1.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 11 11 12 14 14 16 15 15 16 8 8 8 14 14 15 8 8 8 17 17 20 8 8 8 18 18 22 1 1 9 2 2 10 5 5 9 3 3 6 4 4 7 3 4 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 12 13 13 16 24 24 16 25 25 14 15 19 15 19 19 17 20 21 20 21 21 18 22 23 22 23 23 9 11 11 10 11 11 9 10 10 6 12 12 7 13 13 109.5538 109.7442 115.8145 117.7899 114.5658 126.0956 117.9798 115.6287 127.7017 116.7118 115.3399 114.8021 113.2692 106.1482 112.7008 105.1943 103.4524 113.3581 109.5634 113.2503 106.3437 107.3058 106.5785 114.3966 107.9576 112.8446 106.7222 106.9202 107.6446 121.5487 123.0911 115.216 120.8609 125.3697 113.6796 122.6047 122.8915 114.4349 122.5544 109.2505 128.1696 121.8915 110.0818 127.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 27 27 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 16 16 24 24 14 14 24 24 16 16 25 25 15 15 25 25 8 8 15 15 19 19 8 8 14 14 19 19 8 8 20 20 21 21 8 8 22 22 23 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 17 17 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 6 12 7 13 14 15 19 14 15 19 17 20 21 17 20 21 18 22 23 18 22 23 1 11 1 11 5 10 5 10 2 11 2 11 5 9 5 9 1 9 1 9 1 9 2 10 2 10 2 10 3 6 3 6 3 6 4 7 4 7 4 -0.1925 -178.4919 0.4029 -177.4964 67.4429 -63.9713 -176.8109 -73.541 155.0449 42.2053 149.9703 31.3652 -87.4674 -67.7899 173.605 54.7724 -52.6467 -171.2745 69.8904 165.8976 47.2698 -71.5654 -167.2595 16.9777 6.196 -169.5669 179.4111 2.3517 5.8208 -171.2387 166.2693 -16.9973 -7.7205 169.013 -179.3572 -2.3072 -5.2973 171.7526 18.0666 -166.2435 149.7528 -34.5573 -98.2279 77.462 -16.9287 166.5102 -149.3724 34.0665 97.5373 -79.0238 -166.9202 14.9031 -46.4728 135.3505 67.2813 -110.8955 -165.2872 16.976 -45.9628 136.3003 69.0115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.10149999999987 AuxInfo=1/0/N:12,13,17,18,11,14,15,16,9,10,8,3,6,4,7,1,2,5/E:(1,2)(3,4)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,13.1,15.1,16.1,17.1,18.1/rA:27O1O1OOO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s8;s8;s8;s1s9s11;s2s10s11;s5s9s10;s3s6s12;s4s7s13;s11;s12;s12;s13;s13;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.776830 0.000000 4.620521 5.748050 0.000000 2.989497 5.293750 5.657164 0.000000 4.588200 4.588625 6.695467 7.078020 0.000000 5.363309 4.598299 2.272061 5.637185 7.052151 0.000000 4.338627 4.299350 5.470485 2.272092 7.509193 4.549629 0.000000 2.858718 2.874368 3.399933 3.400159 5.115819 2.931155 2.931334 0.000000 2.291970 4.056495 5.269117 4.912372 2.296553 5.813965 5.666578 3.430673 0.000000 4.056527 2.292362 5.789095 5.788085 2.296581 5.483784 5.652123 3.437713 2.344914 0.000000 2.397869 2.397324 4.603451 3.409966 4.127193 4.308065 3.389111 1.461219 2.451084 2.451058 0.000000 3.312498 3.465321 2.386325 4.617598 4.803747 2.410383 4.296040 1.462798 3.414790 3.489352 2.402597 0.000000 2.633007 4.192691 3.391622 2.386441 6.140473 3.345813 2.410496 1.462969 4.115080 4.707947 2.402585 2.402611 0.000000 1.232172 3.724979 4.637866 3.572191 3.593431 5.052174 4.368310 2.385397 1.383113 2.824835 1.507827 2.792852 2.819728 0.000000 3.725362 1.232138 5.277838 4.806242 3.593364 4.627133 4.347710 2.396717 2.824821 1.383007 1.507878 2.892907 3.704487 2.587216 0.000000 3.593664 3.594140 5.848476 5.919723 1.232342 6.071126 6.277991 3.927775 1.387592 1.387870 2.894851 3.787146 4.960144 2.483573 2.483674 0.000000 4.400306 4.523410 1.357261 5.184084 6.218145 1.224437 4.589385 2.410128 4.861056 4.917180 3.719388 1.503784 2.798270 4.153233 4.225668 5.261592 0.000000 3.218557 4.397515 4.841921 1.357265 6.855369 4.433759 1.224584 2.410237 4.821699 5.259219 2.825526 3.719542 1.503771 3.456844 4.100851 5.637336 4.153906 0.000000 2.712554 2.656658 5.453659 2.868833 4.789369 5.001997 2.879490 2.145521 3.120565 3.096799 1.097127 3.382942 2.665159 2.108528 2.069549 3.588967 4.550671 2.456500 0.000000 4.048547 3.038203 3.052712 5.484241 4.376795 2.705072 4.959166 2.140311 3.520630 2.980962 2.715665 1.095897 3.377324 3.253434 2.591210 3.474471 2.092706 4.543014 3.741922 0.000000 2.821075 4.200883 2.376652 4.749790 4.422470 3.254923 4.927499 2.152799 2.907666 3.635482 2.710051 1.096516 2.729637 2.464393 3.365756 3.513430 2.114263 4.122540 3.722617 1.766559 0.000000 3.628520 4.781274 2.988055 3.048843 7.015040 2.772332 2.609289 2.104318 5.077514 5.526953 3.352395 2.702100 1.099621 3.847428 4.479128 5.857080 2.465240 2.042956 3.641038 3.678162 3.160671 0.000000 2.089339 4.976996 3.301279 2.488335 6.099554 3.937586 3.294045 2.209912 3.931524 5.047625 2.870202 2.722189 1.090744 2.686287 4.274839 4.998766 3.129913 2.178146 3.207370 3.779092 2.604557 1.707138 0.000000 2.496030 5.071927 5.640474 5.362669 2.500648 6.506108 6.409998 4.241571 1.016363 3.256049 3.369417 4.104070 4.716922 2.047743 3.840647 2.051317 5.455398 5.456965 3.967708 4.284686 3.378270 5.660424 4.314939 0.000000 5.071785 2.496791 6.466715 6.712997 2.500469 5.986335 6.387751 4.251363 3.255834 1.016202 3.369298 4.211600 5.599191 3.840496 2.047601 2.051410 5.542052 6.119910 3.935159 3.500168 4.438229 6.350817 6.004726 4.080459 0.000000 5.511549 6.471503 0.980961 6.261087 7.641662 2.396487 5.925233 4.170892 6.248692 6.686266 5.467489 3.255589 4.043895 5.583010 6.116925 6.805752 1.948618 5.403149 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83458 -18.82245 -18.78893 -18.78857 -18.78524 -18.78024 -18.77165 -14.08674 -14.08664 -14.04733 -10.08602 -10.05598 -10.05228 -10.05155 -10.04596 -9.98552 -9.96476 -9.94596 -1.05769 -1.04780 -1.04500 -1.01946 -1.01291 -0.96884 -0.95937 -0.92739 -0.91246 -0.89016 -0.75276 -0.72743 -0.66914 -0.65630 -0.63960 -0.60157 -0.59499 -0.55997 -0.55636 -0.51563 -0.49798 -0.49144 -0.46444 -0.46179 -0.44332 -0.43040 -0.42468 -0.42324 -0.41779 -0.41228 -0.41115 -0.40414 -0.39749 -0.39478 -0.38031 -0.36085 -0.35814 -0.35104 -0.33883 -0.29954 -0.29070 -0.28912 -0.28467 -0.28166 -0.27105 -0.24908 -0.24207 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2.339873 6.177381 4.711556 3.746564 2.370924 0.000000 2.473370 2.484807 4.763122 4.374368 4.181261 4.300848 2.900772 1.453748 2.498515 2.476456 0.000000 3.267826 3.184081 2.387149 4.815376 6.078120 2.497989 4.393088 1.467582 4.318287 4.266850 2.474931 0.000000 3.146287 4.237701 4.407962 2.385563 6.586400 3.064239 2.494734 1.473933 4.570524 4.968201 2.506766 2.474845 0.000000 1.257524 3.715570 5.440391 5.061689 3.648637 5.346890 3.842257 2.532089 1.406298 2.827018 1.551188 3.134937 3.230457 0.000000 3.707497 1.251000 4.908863 5.627608 3.668067 4.783082 3.879522 2.502134 2.863110 1.415455 1.541614 3.067395 3.823177 2.574583 0.000000 3.636104 3.638230 6.870887 6.980069 1.254266 7.026792 5.122871 4.330065 1.411760 1.408311 2.934612 4.863424 5.358159 2.511976 2.534755 0.000000 4.704886 3.855274 1.399926 5.085549 7.467657 1.247622 5.065515 2.501949 5.817965 5.476674 3.764661 1.526340 3.090690 4.630918 4.159591 6.258655 0.000000 3.971480 4.681540 5.731699 1.391904 6.801209 4.060597 1.255290 2.514603 4.990325 5.264389 3.021177 3.823436 1.517550 3.860975 4.245921 5.650250 4.353128 0.000000 3.001684 2.983185 5.651901 3.870376 4.355923 4.796370 1.999340 2.066928 2.856775 2.819217 1.119583 3.393994 2.606378 2.137755 2.105490 3.207929 4.512462 2.502632 0.000000 3.570946 2.621942 2.494277 5.740321 5.522305 3.218250 4.961351 2.110142 4.077408 3.681763 2.563197 1.102442 3.412316 3.173722 2.609132 4.377216 2.119460 4.618935 3.611807 0.000000 2.870264 4.152755 2.678840 5.085895 6.328760 3.123522 4.946797 2.166200 4.367112 4.838697 3.017134 1.116034 2.760005 3.144557 3.828904 5.157837 2.142125 4.238409 3.950658 1.778490 0.000000 4.049433 4.702600 3.981527 2.500867 7.563323 2.294049 3.225735 2.095643 5.576809 5.804076 3.410556 2.618853 1.103051 4.214263 4.540488 6.318338 2.651827 2.117302 3.587821 3.664950 2.912104 0.000000 2.574189 5.000120 4.849570 2.689192 6.649576 3.823955 3.103771 2.166516 4.437713 5.353149 2.912577 2.882155 1.115598 3.073480 4.386552 5.468257 3.683000 2.129076 3.073331 3.821930 2.727259 1.790886 0.000000 2.553171 5.101641 7.227399 6.806793 2.536745 7.406676 5.420866 4.611139 1.025869 3.284470 3.433012 5.077996 5.253259 2.093748 3.882960 2.073246 6.601267 5.672559 3.731662 4.874659 4.941461 6.268986 4.930920 0.000000 5.077753 2.526581 6.594535 7.474503 2.533125 6.763878 5.448078 4.574795 3.283194 1.025450 3.405749 5.006545 5.845958 3.847235 2.088049 2.066651 6.079557 6.085199 3.679833 4.300591 5.655600 6.618226 6.312225 4.104560 0.000000 6.393237 5.184594 0.995520 6.844506 8.938865 2.407143 6.987827 4.447905 7.461261 6.960455 5.607073 3.265035 5.009682 6.374107 5.728084 7.802710 1.970722 6.256652 6.421557 3.439609 3.570154 4.402683 5.507348 8.203329 7.408154 0.000000 5.602889 6.489351 7.354581 0.995810 8.415452 5.388366 2.394957 4.456510 6.675141 7.041712 4.937261 5.677590 3.261721 5.639984 6.109987 7.352546 5.968006 1.966094 4.242881 6.540820 6.005645 3.450240 3.570491 7.241861 7.817656 7.730023 0.000000 0.5198770 0.3012462 0.2377993 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 42021 LenC2= 7148 LenP2D= 23748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.88D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -999.360617614530 -999.456495912348 -0.095878297818 -999.719685153395 -0.263189241048 -998.545681026638 1.174004126757 -999.797097555086 -1.251416528448 -999.893114962682 -0.096017407596 -999.903161554899 -0.010046592217 -999.904108007546 -0.000946452647 -999.904259664049 -0.000151656503 -999.904274522558 -0.000014858509 -999.904196622587 0.000077899971 -999.904192052576 0.000004570012 -999.904197289978 -0.000005237402 -999.904197357288 -0.000000067310 -999.904197385033 -0.000000027745 -999.904197386305 -0.000000001272 -999.904197386362 -0.000000000057 -999.904197386415 -0.000000000052 -999.904197386406 0.000000000009 -999.904197386 19 9.971616857903e+02 -5.207466946567e+03 1.779321153522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.92872184e-01 -9.15272196e-02 -1.49336193e+00 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 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008355949 -0.014177124 -0.034201477 0.003877246 0.003531546 0.029328637 -0.006625317 0.000697434 -0.031266404 -0.008363920 -0.012410081 -0.026336899 -0.032818086 0.009880974 -0.008054662 0.023226715 0.009621902 0.028324564 0.012870074 -0.007685564 0.036889096 0.007593628 -0.002046695 -0.002966239 -0.000170645 0.000987622 -0.011558149 -0.004551540 0.003337215 0.006743187 -0.006180482 -0.004153539 0.003040061 0.000107458 0.012213811 -0.006967238 0.036788688 0.004403015 0.004122414 -0.024035228 -0.006052705 0.019599876 -0.000418166 -0.003618248 -0.009304319 0.007962661 -0.002526829 0.002294196 -0.012597747 -0.002291538 0.007575339 -0.001907001 0.011583634 -0.012979271 0.010540511 -0.003273321 0.002193582 -0.003887833 -0.001724247 0.007681122 -0.003459131 -0.000517570 -0.010494508 0.003071813 0.008948247 0.007656643 -0.011853088 -0.005074358 -0.006158440 -0.005521547 0.000523943 -0.007274523 -0.007004067 0.002854601 0.004266253 0.009778316 0.007164579 0.001427719 0.005220740 -0.010196705 0.006419441 0.036889096 0.012824483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.952626412886 -999.952641349194 -0.000014936308 -999.952641051589 0.000000297605 -999.952641477062 -0.000000425473 -999.952641528280 -0.000000051218 -999.952641535580 -0.000000007301 -999.952641535959 -0.000000000378 -999.952641536036 -0.000000000077 -999.952641536068 -0.000000000032 -999.952641536 9 9.957640819764e+02 -5.100143335683e+03 1.726863698532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831970 -18.823899 -18.792921 -18.790147 -18.786278 -18.785361 -18.782858 -14.083700 -14.081147 -14.032856 -10.082394 -10.062976 -10.053705 -10.053311 -10.053243 -9.985563 -9.962902 -9.958167 -1.041610 -1.031612 -1.024018 -0.999186 -0.996891 -0.960805 -0.952537 -0.910056 -0.884109 -0.872923 -0.739562 -0.719859 -0.663718 -0.640138 -0.623829 -0.585084 -0.584089 -0.535077 -0.533372 -0.492910 -0.482038 -0.475957 -0.459776 -0.447951 -0.445352 -0.443134 -0.427649 -0.420443 -0.414045 -0.409474 -0.404548 -0.398014 -0.396028 -0.385266 -0.368627 -0.355798 -0.352910 -0.349561 -0.346590 -0.298449 -0.290400 -0.282487 -0.277122 -0.275626 -0.267787 -0.258324 -0.248458 -0.239587 -0.197736 -0.107447 -0.073664 -0.072269 -0.063617 -0.018732 0.019339 0.026480 0.033381 0.055180 0.062090 0.090020 0.092930 0.098236 0.106175 0.112571 0.122722 0.127338 0.133720 0.137908 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85914 0.97626 0.86233 1.26409 1.02025 1.08700 0.40576 0.36742 0.24290 1.13256 0.85910 0.98085 0.85783 1.27499 1.02080 1.07056 0.39927 0.29134 0.29045 1.13237 0.85938 0.95453 0.88847 1.16742 1.02602 1.25167 0.38681 0.25067 0.49575 1.13237 0.85937 0.95553 0.88752 1.14079 1.07697 1.22883 0.36777 0.29004 0.46011 1.13255 0.85915 0.97877 0.85141 1.02623 1.08157 1.26503 0.21468 0.38149 0.42814 1.13255 0.85915 0.97840 0.85607 1.09121 1.26004 1.02272 0.26365 0.42454 0.33969 1.13254 0.85916 0.97567 0.86139 1.12739 1.20481 1.04466 0.34289 0.39925 0.30711 1.15917 0.83115 0.81058 0.73910 0.92252 0.90377 1.24019 0.09237 0.05319 0.37123 1.15918 0.83107 0.83174 0.71900 0.98505 1.13567 1.00299 0.08138 0.43881 0.19265 1.15918 0.83108 0.83126 0.72169 0.98307 1.11443 1.02600 0.08471 0.37798 0.25507 1.17424 0.81400 0.72423 0.65490 0.82150 0.95012 0.87467 0.03407 0.21678 0.05206 1.17424 0.81418 0.73095 0.67348 0.91218 0.81798 0.94088 0.14903 0.05591 0.17102 1.17422 0.81416 0.73035 0.66815 0.90858 0.84826 0.92103 0.14365 0.06984 0.15486 1.17460 0.81403 0.79486 0.26304 0.83940 0.72743 0.89576 0.05905 0.15433 0.06336 1.17457 0.81402 0.79195 0.25577 0.83741 0.79245 0.83830 0.07831 0.11036 0.12487 1.17447 0.81444 0.79622 0.13374 0.87146 0.79235 0.83679 0.05542 0.15592 0.19056 1.17471 0.81394 0.81451 0.21959 0.88468 0.79660 0.73174 0.12142 0.07857 0.16218 1.17471 0.81393 0.81510 0.22150 0.76782 0.86378 0.78205 0.07880 0.13269 0.13511 0.48551 0.14974 0.50731 0.22027 0.50300 0.23173 0.50091 0.19647 0.50044 0.22556 0.47924 0.15367 0.47961 0.14704 0.47126 0.14288 0.47056 0.14165 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 O O O O O O O N N N C C C C C C C C H H H H H H H H H -0.217675 -0.177744 -0.413074 -0.399296 -0.219014 -0.228019 -0.254850 -0.123280 -0.377539 -0.384468 -0.316573 -0.439841 -0.433102 0.214135 0.181998 0.178620 0.202059 0.214505 0.364751 0.272424 0.265271 0.302624 0.273999 0.367083 0.373350 0.385863 0.387793 0.00000 2.92967564e-01 -1.01172009e-01 -6.79770196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7446 -0.2572 -1.7278 1.8989 -110.6297 -90.2137 -110.3003 -2.8492 -1.7215 -2.3681 -6.9151 13.5009 -6.5857 -2.8492 -1.7215 -2.3681 96.3308 -3.9091 23.7084 71.6227 13.3352 -3.7260 -13.0364 -2.7539 3.3894 -19.3938 -3962.9946 -1399.3269 -749.9914 -233.0757 104.4036 -96.1068 -6.2151 40.8860 -31.9213 -584.1597 -580.8237 -438.2217 -17.9275 56.0085 -39.8277 0 -999.9526415 5.878E-9 3.184E-5 -5.1412368,10.0375753,-4.8963385,-2.1182842,-1.27986,-1.7606303 C01 [X(C8H9N3O7)] 0.2929676 -0.101172 -0.6797702 @ 0.000012211 0.000020580 0.000003762 -0.000017957 -0.000019375 -0.000014414 -0.000005360 -0.000026892 -0.000004983 -0.000012438 0.000015810 0.000002247 0.000003893 -0.000030591 -0.000003809 -0.000039643 -0.000003576 -0.000023963 0.000000747 0.000008045 -0.000021172 0.000091814 0.000000389 0.000108648 0.000045135 -0.000000385 -0.000017549 -0.000054189 -0.000044094 0.000018673 -0.000059515 -0.000051994 -0.000013431 -0.000027313 0.000051697 -0.000094552 -0.000036843 0.000030712 -0.000069483 0.000003372 -0.000021312 -0.000006484 0.000038049 0.000042499 -0.000026437 0.000004488 0.000083447 0.000026636 0.000049230 0.000000949 0.000043799 0.000006828 -0.000026130 0.000038418 0.000020803 0.000019527 -0.000006362 0.000003382 0.000002131 0.000013983 -0.000004194 -0.000016557 0.000030328 -0.000007116 -0.000010174 0.000006203 -0.000011459 -0.000015191 0.000004127 -0.000007308 0.000000164 0.000007200 0.000011526 -0.000003805 0.000000923 -0.000004724 -0.000007417 0.000008313 -0.000003421 0.000001544 -0.000010622 250.10149999999987 AuxInfo=1/0/N:12,13,17,18,11,14,15,16,9,10,8,3,6,4,7,1,2,5/E:(1,2)(3,4)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,13.1,15.1,16.1,17.1,18.1/rA:27O1O1OOO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s8;s8;s8;s1s9s11;s2s10s11;s5s9s10;s3s6s12;s4s7s13;s11;s12;s12;s13;s13;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000083088 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H9N3O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.10149999999987 0 1 AuxInfo=1/0/N:12,13,17,18,11,14,15,16,9,10,8,3,6,4,7,1,2,5/E:(1,2)(3,4)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,13.1,15.1,16.1,17.1,18.1/rA:27O1O1OOO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s8;s8;s8;s1s9s11;s2s10s11;s5s9s10;s3s6s12;s4s7s13;s11;s12;s12;s13;s13;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11514.inp" -scrdir="/scratch/" chk=000083088-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083088 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000173 0.000050 0.039473 0.010465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.225193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.5629072077 198 468 198 67 67 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 27 27 27 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 0 250.10149999999987 AuxInfo=1/0/N:12,13,17,18,11,14,15,16,9,10,8,3,6,4,7,1,2,5/E:(1,2)(3,4)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,13.1,15.1,16.1,17.1,18.1/rA:27O1O1OOO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s8;s8;s8;s1s9s11;s2s10s11;s5s9s10;s3s6s12;s4s7s13;s11;s12;s12;s13;s13;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.739829 0.000000 5.478088 4.494527 0.000000 4.931875 5.999231 6.455120 0.000000 4.659019 4.652426 8.003165 8.109715 0.000000 5.412168 4.387521 2.322934 4.552519 8.260385 0.000000 4.273643 4.372493 6.415614 2.315023 6.182138 4.853372 0.000000 2.883862 2.878104 3.692503 3.699679 5.584158 2.917722 2.940137 0.000000 2.325861 4.091413 6.501595 6.223696 2.339770 6.591735 4.691524 3.773626 0.000000 4.065673 2.320588 6.096836 6.652243 2.339873 6.177381 4.711556 3.746564 2.370924 0.000000 2.473370 2.484806 4.763123 4.374368 4.181261 4.300848 2.900771 1.453749 2.498515 2.476456 0.000000 3.267826 3.184081 2.387149 4.815376 6.078120 2.497989 4.393087 1.467582 4.318287 4.266850 2.474931 0.000000 3.146287 4.237701 4.407962 2.385563 6.586400 3.064239 2.494734 1.473933 4.570524 4.968201 2.506766 2.474845 0.000000 1.257524 3.715570 5.440391 5.061689 3.648637 5.346890 3.842257 2.532090 1.406298 2.827018 1.551188 3.134937 3.230457 0.000000 3.707497 1.250999 4.908864 5.627607 3.668066 4.783082 3.879522 2.502134 2.863111 1.415455 1.541613 3.067395 3.823178 2.574583 0.000000 3.636104 3.638230 6.870887 6.980069 1.254266 7.026792 5.122871 4.330065 1.411760 1.408311 2.934612 4.863424 5.358159 2.511976 2.534756 0.000000 4.704887 3.855273 1.399926 5.085550 7.467657 1.247622 5.065514 2.501948 5.817965 5.476673 3.764661 1.526340 3.090691 4.630918 4.159591 6.258654 0.000000 3.971481 4.681540 5.731699 1.391904 6.801208 4.060597 1.255290 2.514603 4.990325 5.264389 3.021176 3.823435 1.517551 3.860975 4.245920 5.650250 4.353128 0.000000 3.001685 2.983185 5.651902 3.870375 4.355924 4.796370 1.999340 2.066929 2.856776 2.819217 1.119583 3.393994 2.606379 2.137756 2.105490 3.207929 4.512462 2.502631 0.000000 3.570946 2.621942 2.494278 5.740321 5.522305 3.218250 4.961351 2.110142 4.077409 3.681763 2.563198 1.102443 3.412317 3.173722 2.609132 4.377216 2.119460 4.618936 3.611808 0.000000 2.870264 4.152754 2.678841 5.085894 6.328760 3.123522 4.946796 2.166200 4.367112 4.838697 3.017134 1.116034 2.760005 3.144557 3.828904 5.157837 2.142125 4.238409 3.950658 1.778490 0.000000 4.049434 4.702600 3.981527 2.500867 7.563323 2.294049 3.225735 2.095643 5.576809 5.804076 3.410555 2.618853 1.103051 4.214263 4.540488 6.318338 2.651827 2.117302 3.587821 3.664950 2.912104 0.000000 2.574190 5.000119 4.849571 2.689191 6.649576 3.823955 3.103771 2.166516 4.437713 5.353149 2.912577 2.882155 1.115597 3.073480 4.386552 5.468257 3.683001 2.129076 3.073331 3.821931 2.727259 1.790887 0.000000 2.553170 5.101641 7.227400 6.806792 2.536746 7.406676 5.420867 4.611139 1.025869 3.284471 3.433012 5.077996 5.253259 2.093748 3.882960 2.073246 6.601267 5.672559 3.731663 4.874659 4.941461 6.268986 4.930919 0.000000 5.077754 2.526582 6.594536 7.474503 2.533125 6.763878 5.448079 4.574795 3.283195 1.025450 3.405750 5.006546 5.845959 3.847236 2.088050 2.066652 6.079557 6.085200 3.679834 4.300591 5.655600 6.618226 6.312225 4.104561 0.000000 6.393237 5.184594 0.995520 6.844506 8.938865 2.407143 6.987827 4.447904 7.461261 6.960455 5.607072 3.265035 5.009682 6.374106 5.728084 7.802710 1.970721 6.256651 6.421557 3.439608 3.570153 4.402682 5.507348 8.203329 7.408154 0.000000 5.602889 6.489350 7.354581 0.995810 8.415452 5.388365 2.394957 4.456509 6.675141 7.041712 4.937260 5.677589 3.261720 5.639984 6.109986 7.352546 5.968006 1.966093 4.242880 6.540820 6.005644 3.450240 3.570490 7.241860 7.817656 7.730022 0.000000 C8H9N3O7 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 0 250.10149999999987 AuxInfo=1/0/N:12,13,17,18,11,14,15,16,9,10,8,3,6,4,7,1,2,5/E:(1,2)(3,4)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,13.1,15.1,16.1,17.1,18.1/rA:27O1O1OOO1O1O1NNNCCCC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;s8;s8;s8;s1s9s11;s2s10s11;s5s9s10;s3s6s12;s4s7s13;s11;s12;s12;s13;s13;s9;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5198770 0.3012462 0.2377993 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= 42021 LenC2= 7148 LenP2D= 23748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.88D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -999.419674171527 -999.506993193550 -0.087319022023 -999.777074532812 -0.270081339262 -998.671378397740 1.105696135072 -999.853825377854 -1.182446980114 -999.934436650138 -0.080611272284 -999.950883948341 -0.016447298203 -999.952534057540 -0.001650109199 -999.952648454444 -0.000114396903 -999.952664002999 -0.000015548555 -999.952645274661 0.000018728338 -999.952642432965 0.000002841696 -999.952645778476 -0.000003345511 -999.952645793978 -0.000000015502 -999.952645825109 -0.000000031132 -999.952645827414 -0.000000002305 -999.952645827669 -0.000000000255 -999.952645827687 -0.000000000018 -999.952645827686 0.000000000000 -999.952645828 19 9.957640377136e+02 -5.100143494996e+03 1.726863904247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022957. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 2.85D+02 9.93D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 2.13D+02 2.91D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 8.02D-01 1.20D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 8.66D-04 3.97D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 3.51D-07 7.09D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 2.12D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 3.02D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.970 4.569 117.339 1.087 5.640 106.088 310.138 10.411 193.319 7.775 17.910 220.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.900S 2017-06-12T16:27:54.000+02:00 -18.83197 -18.82389 -18.79291 -18.79016 -18.78628 -18.78536 -18.78284 -14.08369 -14.08115 -14.03287 -10.08239 -10.06298 -10.05371 -10.05329 -10.05325 -9.98557 -9.96289 -9.95817 -1.04161 -1.03160 -1.02402 -0.99919 -0.99689 -0.96080 -0.95253 -0.91005 -0.88411 -0.87292 -0.73956 -0.71985 -0.66372 -0.64014 -0.62383 -0.58508 -0.58409 -0.53508 -0.53337 -0.49291 -0.48204 -0.47596 -0.45977 -0.44794 -0.44535 -0.44313 -0.42764 -0.42044 -0.41404 -0.40947 -0.40455 -0.39801 -0.39603 -0.38527 -0.36863 -0.35580 -0.35291 -0.34955 -0.34659 -0.29845 -0.29039 -0.28249 -0.27712 -0.27562 -0.26779 -0.25832 -0.24845 -0.23959 -0.19775 -0.10745 -0.07367 -0.07227 -0.06361 -0.01873 0.01933 0.02649 0.03339 0.05518 0.06209 0.09003 0.09294 0.09823 0.10619 0.11258 0.12272 0.12735 0.13372 0.13791 0.15226 0.16279 0.17189 0.17804 0.18813 0.19405 0.20385 0.22524 0.24174 0.24369 0.25104 0.25911 0.26299 0.27689 0.28243 0.29657 0.30921 0.31551 0.32111 0.33745 0.34017 0.34921 0.36340 0.36947 0.38240 0.39243 0.40420 0.41798 0.42706 0.43376 0.44173 0.45042 0.45342 0.46644 0.47607 0.48352 0.49555 0.51098 0.54741 0.55921 0.57778 0.58752 0.59736 0.60211 0.60801 0.61528 0.63591 0.64534 0.66698 0.67146 0.71459 0.72393 0.73528 0.75590 0.75681 0.76666 0.77439 0.79058 0.79688 0.80306 0.80677 0.83647 0.84061 0.84867 0.85701 0.87215 0.88234 0.89207 0.90832 0.92863 0.94250 0.95659 0.96396 0.98724 1.02390 1.04095 1.07255 1.11448 1.12648 1.13148 1.15894 1.21601 1.31134 1.35725 1.37044 1.40564 1.49083 1.55706 1.58916 1.60877 1.64530 1.67204 1.69065 1.72434 22.28218 22.35716 22.38193 22.39463 22.46631 22.55947 22.60776 22.61519 31.41288 31.43611 31.51468 41.43390 41.43810 41.48913 41.49591 41.50712 41.52311 41.52572 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 O O O O O O O N N N C C C C C C C C H H H H H H H H H -0.217627 -0.177863 -0.413077 -0.399298 -0.219026 -0.228047 -0.254853 -0.123323 -0.377709 -0.384620 -0.316777 -0.439724 -0.433014 0.214192 0.182360 0.178729 0.202093 0.214505 0.364804 0.272384 0.265224 0.302587 0.274005 0.367087 0.373336 0.385850 0.387802 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 18 O O O O O O O N N N C C C C C C C C -0.217627 -0.177863 -0.027227 -0.011496 -0.219026 -0.228047 -0.254853 -0.123323 -0.010623 -0.011284 0.048027 0.097884 0.143578 0.214192 0.182360 0.178729 0.202093 0.214505 0.00000 2.97531058e-01 1.84518464e-01 6.59858705e-01 1.64970423e+02 4.56861042e+00 1.17339145e+02 1.08657968e+00 5.64000021e+00 1.06087646e+02 -7.9535 -2.1467 -0.0003 0.0002 0.0003 5.1130 34.3777 37.1894 40.4434 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 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 34.3575 37.1140 40.4144 46.4279 59.4292 69.3060 113.3627 146.0852 162.8986 173.0122 191.5342 201.7141 265.6567 295.1820 339.0454 348.9529 374.8309 432.3975 457.8986 473.7017 489.8112 493.7168 509.8562 565.2969 587.5784 600.8042 625.0655 636.7341 637.0016 660.5276 683.1326 721.5102 728.1300 774.3995 822.4502 873.3565 886.6264 926.4444 955.5035 981.6612 984.1124 1005.4916 1045.3764 1064.1881 1163.8124 1184.4267 1192.5448 1241.1027 1245.3397 1254.4278 1269.3494 1289.3275 1311.0217 1344.3661 1351.5313 1370.4120 1378.4703 1386.7107 1410.4818 1440.6926 1443.5119 1625.1824 1648.7672 1668.7340 1676.1401 1678.4975 2850.2481 2906.1748 2910.1331 3062.4407 3074.4164 3511.6566 3514.7846 3519.4615 3522.2760 8.7558 6.8710 7.9977 13.3398 12.2169 6.3288 9.4396 6.1551 9.9572 4.2924 3.0605 5.4234 7.7729 6.3295 10.3878 8.0606 5.8101 6.3705 3.6497 6.6564 2.1791 2.8004 3.5243 3.4189 4.7621 6.6813 1.9688 1.5134 2.7442 3.9677 2.8584 6.3086 1.3994 1.7364 5.1726 4.2652 5.9449 4.6621 3.4675 3.3122 2.4011 2.6288 2.5852 2.2052 6.2666 2.7183 1.8476 1.2140 1.2759 1.3899 1.5851 3.3450 2.9889 3.6476 2.3031 1.7375 1.5828 1.6082 1.6908 1.0909 1.1142 7.3156 7.3954 8.3026 6.1949 8.0972 1.0788 1.0705 1.0696 1.0870 1.0873 1.0769 1.0641 1.0642 1.0773 0.0061 0.0056 0.0077 0.0169 0.0254 0.0179 0.0715 0.0774 0.1557 0.0757 0.0662 0.1300 0.3232 0.3249 0.7035 0.5783 0.4810 0.7018 0.4509 0.8800 0.3080 0.4022 0.5398 0.6437 0.9687 1.4210 0.4532 0.3615 0.6561 1.0199 0.7859 1.9349 0.4371 0.6135 2.0615 1.9168 2.7534 2.3576 1.8652 1.8806 1.3701 1.5659 1.6645 1.4714 5.0009 2.2468 1.5481 1.1017 1.1658 1.2886 1.5048 3.2762 3.0268 3.8841 2.4787 1.9225 1.7720 1.8221 1.9819 1.3340 1.3678 11.3842 11.8448 13.6220 10.2543 13.4409 5.1638 5.3269 5.3368 6.0066 6.0551 7.8245 7.7454 7.7664 7.8746 0.1060 0.2492 0.1353 0.7088 1.3552 1.1783 3.9010 2.2351 14.5442 3.7569 6.0757 2.0644 4.5323 0.6702 4.4479 8.7423 26.1910 40.9665 13.2577 23.0072 25.6864 38.5588 55.1104 5.7725 14.6618 17.8302 54.1646 193.2541 26.6856 7.6769 32.5958 11.4543 11.0609 207.7741 19.7133 3.1552 9.9735 13.4282 24.6757 0.6378 28.1196 65.4419 416.4957 322.4073 43.9726 36.9272 81.9138 5.7264 13.4216 26.4717 12.1793 190.9337 50.8320 171.1980 162.2960 2.3287 3.3026 17.7735 48.0369 39.9763 15.3749 278.4951 240.8695 250.5450 632.0906 129.4487 257.6416 49.0721 35.5069 14.4057 3.0141 61.7448 44.2409 33.2650 65.6271 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.06 0.00 0.05 0.08 0.28 -0.14 -0.20 -0.03 -0.07 0.22 -0.10 -0.24 0.00 -0.30 0.07 -0.03 0.00 0.13 0.07 0.04 -0.03 -0.02 0.08 0.07 -0.03 -0.16 0.06 0.03 0.01 -0.02 -0.02 0.09 0.05 -0.06 0.07 0.07 0.00 0.07 0.04 -0.04 -0.01 0.04 0.03 0.14 -0.05 0.00 -0.16 0.04 -0.09 0.01 0.05 0.10 0.00 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