Gaussian 09 GINC-KIMIK2132 CBGUSER 000092365 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12649999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,14,13,12,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.2,9.3,10.3,11.1,12.1,13.2/rA:21ON2N1N1C3C3C3C3C3C3C3C2CC2HHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s2s5;s3s11;s1;s4s13;s6;s7;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24447.inp" -scrdir="/scratch/" chk=000092365.chk nprocshared=8 mem=31GB #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 000092365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 2 13 11 12 14 6 7 11 8 15 9 16 10 17 10 18 19 12 14 20 21 1.4004 1.4192 1.3024 1.1605 1.1602 1.395 1.3949 1.4541 1.3948 1.0856 1.3949 1.0868 1.395 1.0862 1.395 1.0861 1.0861 1.4476 1.4627 1.0962 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 5 1 1 1 14 14 20 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 13 11 7 11 11 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 5 12 12 14 20 21 20 21 21 108.1529 111.1479 119.9947 120.0064 119.9988 119.9965 122.6626 117.3409 120.0124 121.0951 118.8925 120.0109 120.0371 119.952 119.9929 120.0139 119.9932 119.9926 120.008 119.9994 130.8304 109.8093 119.3593 110.477 109.2643 109.2684 109.7312 109.721 108.3424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 3 4 3 4 12 14 12 14 11 13 11 13 1 3 1 3 -1 -1 -2 -2 180.5795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0437 179.9149 179.9902 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 13 2 2 2 1 1 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 18 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 13 13 13 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 14 20 21 5 12 8 15 8 15 9 16 9 16 2 12 2 12 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 -179.9971 -179.9945 59.1906 -59.1896 -179.626 -0.0062 0.0048 -179.9925 179.9795 -0.0178 0.0047 179.9926 -179.97 0.0179 179.6003 0.0106 -0.425 179.9853 -0.0143 179.9996 179.9832 -0.0029 -0.0047 179.9967 -179.9928 0.0085 0.0143 -179.9924 -179.9996 -0.0063 -0.0048 -179.9982 179.9938 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4350 LenP2D= 15046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.64D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01259 0.01342 0.01370 0.01438 0.01463 0.01912 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02746 0.04902 0.06565 0.07196 0.10572 0.10801 0.14088 0.15301 0.16000 0.16001 0.16007 0.16008 0.16062 0.19163 0.21012 0.22028 0.22319 0.23632 0.23654 0.25360 0.25992 0.27651 0.34007 0.34102 0.35178 0.35254 0.35266 0.35279 0.35338 0.36127 0.37725 0.39007 0.41759 0.42252 0.42588 0.45883 0.46471 0.46483 0.47053 0.48052 0.70457 1.24152 1.27587 RFO step: Lambda=-2.00285791D-07. 1 2 3 0.00127387 0.00000129 0.00000000 0.00000078 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.74014 2.80794 2.51565 2.25796 2.25155 2.68628 2.69053 2.80397 2.66677 2.07070 2.65877 2.06765 2.67006 2.06920 2.67834 2.06978 2.06987 2.73396 2.77582 2.08951 2.08951 1.85844 1.93678 2.08289 2.09603 2.10426 2.09843 2.09447 2.09028 2.09611 2.08204 2.10504 2.09808 2.08794 2.09717 2.10114 2.08940 2.09264 2.08972 2.09709 2.09637 2.07363 2.13293 2.07662 1.87962 1.91299 1.91298 1.92655 1.92652 1.90504 3.15367 3.17213 3.14186 3.14079 -3.14053 -3.14157 1.04522 -1.04521 3.14004 0.00041 0.00013 -3.14153 -3.14149 0.00003 -0.00012 3.14152 3.14150 -0.00004 -3.14116 -0.00147 0.00040 3.14009 -0.00008 3.14154 3.14158 0.00002 0.00005 -3.14156 -3.14159 -0.00002 0.00001 -3.14156 3.14158 0.00001 0.00000 3.14157 -3.14157 0.00000 0.00005 0.00000 0.00007 0.00015 0.00015 -0.00001 0.00003 -0.00003 -0.00005 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00010 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00007 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00011 0.00004 0.00003 0.00001 -0.00003 -0.00002 0.00020 -0.00006 0.00000 -0.00009 -0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00030 0.00000 -0.00002 -0.00002 0.00009 0.00021 0.00000 -0.00007 0.00007 0.00001 -0.00008 0.00007 -0.00004 -0.00006 0.00010 -0.00001 -0.00003 0.00004 0.00005 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00019 0.00035 -0.00016 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00021 -0.00014 -0.00021 0.00046 -0.00104 0.00003 0.00007 0.00002 0.00141 -0.00049 -0.00010 -0.00004 -0.00006 0.00001 0.00009 0.00003 0.00004 -0.00002 -0.00105 0.00079 -0.00101 0.00083 0.00007 0.00005 0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00025 0.00012 0.00003 0.00008 0.00010 0.00001 0.00008 -0.00023 -0.00003 0.00005 -0.00002 0.00002 0.00003 0.00002 0.00004 0.00001 0.00002 0.00010 -0.00002 0.00004 0.00005 -0.00017 -0.00001 -0.00002 -0.00005 0.00007 0.00000 -0.00007 0.00007 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00001 -0.00005 0.00004 0.00014 -0.00012 -0.00002 -0.00010 -0.00003 -0.00002 0.00002 0.00008 0.00005 -0.00014 0.00000 -0.00022 0.00165 0.00007 -0.00004 0.00001 -0.00002 -0.00002 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00023 0.00013 0.00022 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00001 0.00007 0.00011 0.00011 -0.00002 0.00007 -0.00003 -0.00009 0.00005 -0.00011 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00019 -0.00002 0.00002 0.00003 -0.00008 0.00020 -0.00001 -0.00013 0.00014 0.00002 -0.00015 0.00014 -0.00002 -0.00005 0.00006 0.00000 -0.00004 0.00003 0.00002 -0.00007 0.00005 0.00000 -0.00003 0.00004 -0.00005 0.00023 -0.00018 -0.00014 0.00000 0.00001 0.00000 0.00008 0.00005 -0.00035 -0.00014 -0.00043 0.00210 -0.00097 -0.00001 0.00008 0.00001 0.00139 -0.00040 -0.00010 -0.00004 -0.00007 -0.00001 0.00009 0.00004 0.00005 0.00000 -0.00082 0.00091 -0.00079 0.00095 0.00007 0.00005 0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 2.74021 2.80796 2.51572 2.25807 2.25166 2.68627 2.69060 2.80394 2.66668 2.07074 2.65866 2.06766 2.67003 2.06920 2.67835 2.06978 2.06986 2.73377 2.77580 2.08953 2.08953 1.85836 1.93698 2.08287 2.09590 2.10441 2.09845 2.09432 2.09041 2.09609 2.08200 2.10510 2.09808 2.08791 2.09720 2.10116 2.08933 2.09269 2.08972 2.09706 2.09641 2.07358 2.13316 2.07644 1.87948 1.91299 1.91299 1.92655 1.92660 1.90509 3.15332 3.17199 3.14143 3.14290 -3.14150 -3.14158 1.04529 -1.04520 3.14143 0.00001 0.00003 -3.14157 -3.14156 0.00003 -0.00003 3.14156 3.14156 -0.00004 3.14120 -0.00056 -0.00039 3.14104 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14158 -3.14157 0.00000 -0.00001 -3.14158 3.14158 0.00001 0.00000 3.14158 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000035 0.006656 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.869606e-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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 2 13 11 12 14 6 7 11 8 15 9 16 10 17 10 18 19 12 14 20 21 1.45 1.4859 1.3312 1.1949 1.1915 1.4215 1.4238 1.4838 1.4112 1.0958 1.407 1.0942 1.4129 1.095 1.4173 1.0953 1.0953 1.4468 1.4689 1.1057 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 2 1 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 5 1 1 1 14 14 20 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 13 11 7 11 11 8 15 15 9 16 16 10 17 17 10 18 18 9 19 19 5 12 12 14 20 21 20 21 21 106.4809 110.9694 119.3406 120.0939 120.5655 120.2314 120.0045 119.7641 120.0981 119.2923 120.6097 120.2109 119.6304 120.1587 120.3867 119.7139 119.8994 119.7323 120.1544 120.1134 118.8103 122.2081 118.9815 107.6942 109.6061 109.6058 110.3832 110.3816 109.151 -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 = 0.0001|-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 A30 A31 A32 3 4 3 12 14 12 11 13 11 1 3 1 -1 -1 -2 180.692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7499 180.0154 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 13 2 2 2 1 1 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 13 13 13 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 14 20 21 5 12 8 15 8 15 9 16 9 16 2 12 2 12 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 -179.9392 -179.9988 59.8865 -59.8862 179.911 0.0235 0.0076 -179.9964 -179.9942 0.0018 -0.0069 179.9958 179.995 -0.0024 180.0246 -0.0842 0.0228 179.9139 -0.0045 179.9969 179.9995 0.0009 0.0029 180.0016 -179.9998 -0.0011 0.0005 -179.9979 179.9991 0.0007 0.0002 179.9987 -179.9984 -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|-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 0 178.12649999999996 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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1.17430 0.81385 0.77581 0.35473 0.94535 0.84796 0.82959 -0.04290 0.12529 0.20048 1.17453 0.81352 0.78678 0.30869 0.82290 0.93236 0.80858 0.20202 0.17028 0.20340 1.17428 0.81421 0.75385 0.58359 0.78089 0.85368 1.02054 0.05360 0.07005 0.16866 1.17456 0.81385 0.78411 0.29451 0.92879 0.82947 0.79382 0.13397 0.18086 0.20023 0.51651 0.21820 0.51691 0.21719 0.51875 0.23796 0.51922 0.23907 0.51920 0.23703 0.50859 0.23391 0.50855 0.23399 -5.4982 -4.3378 -0.0028 7.0033 -87.9849 -79.6835 -80.8460 -11.4242 -0.0634 0.0177 -5.1467 3.1546 1.9921 -11.4242 -0.0634 0.0177 -221.3953 -28.5379 -0.0427 -15.0422 -34.3257 -0.0776 19.0068 1.3955 0.0063 -0.0759 -5092.7743 -758.4656 -88.1159 -98.7139 -2.3430 -26.7219 0.0848 0.2068 -0.1179 -751.7207 -768.2781 -137.0172 0.1675 0.0083 -6.5209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:10,8,9,6,7,14,13,12,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.2,9.3,10.3,11.1,12.1,13.2/rA:21ON2N1N1C3C3C3C3C3C3C3C2CC2HHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s2s5;s3s11;s1;s4s13;s6;s7;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450018 0.000000 3.384885 3.539922 0.000000 3.433556 4.777442 5.970692 0.000000 3.691150 2.424381 3.597256 7.121973 0.000000 4.806814 3.714477 3.630643 8.216601 1.421519 0.000000 4.293524 2.849968 4.963241 7.589104 1.423767 2.455863 0.000000 6.097235 4.880087 4.994191 9.528201 2.456062 1.411194 2.829777 0.000000 5.698026 4.256531 6.025797 8.990026 2.452706 2.825962 1.406960 2.447757 0.000000 6.474645 5.101632 6.045113 9.876334 2.837895 2.448361 2.450653 1.412934 1.417317 0.000000 2.292663 1.331226 2.641564 5.717093 1.483796 2.517458 2.525342 3.812735 3.813286 4.321679 0.000000 2.624469 2.432756 1.194860 5.700033 2.524875 2.897783 3.829986 4.308874 4.977551 5.176245 1.446752 0.000000 1.485900 2.352221 4.853580 2.660066 4.776516 6.041442 5.019080 7.232306 6.401360 7.390726 3.553969 4.102619 0.000000 2.385862 3.643665 5.319133 1.191471 6.030341 7.191099 6.424138 8.463809 7.820327 8.743532 4.674467 4.855582 1.468902 0.000000 4.879853 4.055859 2.920849 8.168123 2.186157 1.095766 3.451066 2.174274 3.921722 3.439021 2.734064 2.522790 6.253823 7.239270 0.000000 3.925424 2.510187 5.358954 6.995639 2.179143 3.444349 1.094156 3.923904 2.178171 3.445592 2.732841 4.169481 4.350968 5.807480 4.351951 0.000000 6.978719 5.845500 5.415696 10.387030 3.445577 2.172177 3.924747 1.094973 3.442207 2.179424 4.687906 4.934497 8.189829 9.362321 2.496522 5.018866 0.000000 6.356247 4.908759 7.040942 9.502213 3.444103 3.921241 2.169525 3.440042 1.095279 2.180840 4.692685 5.951861 6.857242 8.314431 5.017000 2.507003 4.347673 0.000000 7.559593 6.173147 7.068904 10.950527 3.933224 3.441004 3.441705 2.179673 2.183182 1.095330 5.417009 6.243943 8.438005 9.809258 4.343098 4.349984 2.513264 2.512833 0.000000 2.129117 2.590399 5.383903 3.210690 4.888981 6.203432 4.944975 7.305969 6.272009 7.340461 3.831641 4.553362 1.105722 2.124076 6.519092 4.183705 8.297450 6.631611 8.351781 0.000000 2.129111 2.590390 5.385493 3.211119 4.890281 6.205029 4.946346 7.307818 6.273668 7.342338 3.832253 4.554562 1.105720 2.124055 6.520585 4.184703 8.299393 6.633219 8.353774 1.802059 0.000000 1.6985443 0.3063104 0.2599479 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4334 LenP2D= 14926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.31D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -623.607871054795 -623.469141049338 0.138730005457 -623.761762454209 -0.292621404871 -623.782370425054 -0.020607970845 -623.788113908517 -0.005743483464 -623.790533851315 -0.002419942798 -623.790951016619 -0.000417165304 -623.790961670433 -0.000010653815 -623.790965509234 -0.000003838800 -623.790999135478 -0.000033626244 -623.790998869751 0.000000265727 -623.790999278569 -0.000000408818 -623.790999287530 -0.000000008961 -623.790999315797 -0.000000028267 -623.790999316869 -0.000000001072 -623.790999316987 -0.000000000118 -623.790999316987 -0.000000000001 -623.790999317005 -0.000000000018 -623.790999317 18 6.216966249523e+02 -2.938031047686e+03 9.501690896743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16313900e+00 -1.70663529e+00 -1.09909781e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.003319478 0.031829823 -0.000102456 -0.016899658 -0.058800838 0.000000698 0.026997935 0.069894730 0.000115768 0.064192765 0.027369192 0.000140977 0.019701502 -0.009437006 -0.000287647 -0.007692921 0.017500966 0.000037502 -0.004491040 -0.019432138 -0.000034607 -0.004961903 0.006901403 0.000026800 0.000480360 -0.010623185 -0.000008717 -0.014271079 -0.000409333 0.000056557 0.016093860 0.044220171 0.000365000 -0.044298166 -0.041869459 -0.000182425 0.018430333 -0.023367833 0.000070383 -0.061482796 -0.021962791 -0.000149704 0.007365215 0.004189843 -0.000011537 0.006016499 -0.002525896 -0.000021599 -0.002972213 0.005012761 0.000025288 -0.002084251 -0.005743516 -0.000011639 -0.006434901 -0.000777468 0.000009866 0.001517529 -0.006001088 -0.005113109 0.001473452 -0.005968338 0.005074602 0.069894730 0.021200073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.814528524779 -623.814554135473 -0.000025610694 -623.814553957534 0.000000177939 -623.814554279665 -0.000000322131 -623.814554348403 -0.000000068738 -623.814554363455 -0.000000015053 -623.814554364045 -0.000000000590 -623.814554364146 -0.000000000101 -623.814554364195 -0.000000000049 -623.814554364188 0.000000000007 -623.814554364 10 6.207116796134e+02 -2.907376682827e+03 9.355091424775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.853495 -14.093657 -14.045309 -14.043111 -10.018456 -10.006543 -9.974780 -9.974078 -9.954413 -9.934292 -9.932531 -9.931756 -9.931120 -9.930722 -1.033728 -0.873152 -0.861571 -0.846211 -0.800476 -0.728947 -0.702249 -0.692370 -0.637478 -0.580602 -0.561490 -0.527072 -0.510636 -0.482577 -0.470447 -0.443370 -0.425623 -0.412047 -0.403042 -0.402990 -0.398422 -0.349436 -0.339254 -0.333859 -0.331001 -0.326691 -0.324948 -0.323960 -0.318636 -0.312737 -0.278800 -0.277554 -0.252010 -0.231660 -0.130479 -0.071178 -0.062754 -0.053376 -0.038762 -0.030014 0.008888 0.034971 0.062819 0.082642 0.088146 0.097941 0.101330 0.113534 0.120375 0.122920 0.140327 0.150937 0.161363 0.169066 0.193640 0.201799 0.204696 0.236678 0.246530 0.251766 0.258721 0.264796 0.268791 0.278288 0.288567 0.299968 0.307658 0.317424 0.328618 0.330466 0.336083 0.336712 0.349857 0.367732 0.370580 0.373165 0.383861 0.392377 0.397010 0.400253 0.416349 0.443349 0.445840 0.455812 0.468165 0.473698 0.492516 0.517485 0.549208 0.558172 0.578517 0.585917 0.594818 0.601023 0.618404 0.620254 0.643822 0.659485 0.688894 0.713760 0.751288 0.763344 0.788644 0.815880 0.833027 0.874969 0.890688 0.917314 0.934156 0.943777 0.965638 1.003340 1.025197 1.037146 1.089239 1.105865 1.117352 1.168012 1.182574 1.247382 1.276274 1.290392 1.338969 1.427925 1.463916 1.709327 22.245522 22.388882 22.466110 22.530354 22.562194 22.566740 22.602082 22.659164 22.668363 22.750115 31.450890 31.453667 31.476125 41.457776 29.116887 22.046421 22.047754 22.047954 15.958504 15.953617 15.947617 15.949481 15.954483 15.954437 15.956067 15.954500 15.955782 15.955713 2.448599 2.082120 2.248470 2.185760 1.566271 1.669223 1.620038 1.817840 1.781771 1.528040 1.576291 1.622639 1.358879 1.475129 1.140397 1.525794 1.513959 1.521205 1.737892 1.222558 1.196549 1.158082 1.519797 1.541444 1.743991 1.499009 1.913118 1.663096 1.614910 1.488891 1.549530 2.144988 1.142975 1.737368 1.836236 2.096864 1.404123 1.556509 1.945077 1.768193 3.068173 1.879775 1.887097 1.303499 1.748301 1.937625 1.833131 1.173381 1.515268 1.290902 1.269513 1.609339 1.670082 0.916989 1.100923 1.129274 1.576520 1.260002 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0.47024 1.16023 0.82968 0.93001 0.84519 0.76144 1.11146 0.87948 -0.01812 0.22906 0.28583 1.16050 0.82953 0.95981 0.77248 0.83244 1.05362 0.79902 0.21125 0.15531 0.21379 1.16050 0.82955 0.96101 0.75626 1.04616 0.81195 0.83167 0.16033 0.20694 0.22116 1.17436 0.81390 0.75643 0.44236 0.87316 0.93337 0.79710 -0.11059 -0.24424 0.22877 1.17439 0.81400 0.75394 0.57235 0.92033 0.94135 0.74705 0.02617 0.15370 0.23364 1.17438 0.81404 0.75366 0.55547 0.94036 0.92391 0.74723 0.09574 0.12006 0.22535 1.17441 0.81413 0.75635 0.52476 0.92579 0.93063 0.74963 0.05495 0.05391 0.23994 1.17442 0.81414 0.75596 0.52905 0.91556 0.94121 0.74799 -0.02791 0.12645 0.24125 1.17444 0.81415 0.75921 0.53050 0.94370 0.91313 0.73788 0.14020 -0.02182 0.23634 1.17434 0.81394 0.77238 0.36168 0.92901 0.85014 0.81817 -0.04904 0.08274 0.20664 1.17457 0.81366 0.78757 0.30894 0.80273 0.93322 0.79687 0.21210 0.13964 0.20192 1.17438 0.81421 0.75259 0.61506 0.78743 0.81462 1.01052 0.05947 0.06297 0.17550 1.17462 0.81389 0.78870 0.31002 0.92804 0.80795 0.78107 0.10825 0.19321 0.20610 0.51281 0.23470 0.51298 0.22242 0.51468 0.24805 0.51505 0.24973 0.51483 0.24745 0.50363 0.23533 0.50363 0.23534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C H H H H H H H -0.229923 -0.014251 0.012257 0.014460 0.335380 -0.336928 -0.350215 -0.224501 -0.218103 -0.227721 0.040001 -0.171215 -0.266745 -0.111850 0.252492 0.264600 0.237264 0.235214 0.237723 0.261040 0.261023 0.00000 -2.05219581e+00 -1.70947804e+00 8.10757690e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2162 -4.3451 0.0021 6.7888 -90.5287 -79.9292 -81.5803 -9.2904 0.0189 0.0100 -6.5160 4.0835 2.4324 -9.2904 0.0189 0.0100 -233.0823 -47.8707 -0.1831 -10.8051 -20.4977 0.0934 19.1370 -0.8968 -0.0513 -0.0150 -5181.7276 -944.9876 -89.7744 75.2053 1.9282 34.7733 -0.1525 0.9324 -0.1692 -769.7272 -772.4686 -160.8456 -0.0524 0.2832 16.7564 0 -623.8145544 5.941E-9 5.472E-5 -4.8444523,3.0359971,1.8084552,-6.9072088,0.0140512,0.0074326 C01 [X(C10H7N3O1)] -2.0521958 -1.709478 0.0008108 @ 0.000069816 -0.000004687 0.000015369 -0.000000288 -0.000018740 0.000005463 0.000044457 0.000139122 0.000006540 0.000146443 0.000058602 0.000024400 0.000055403 0.000041839 0.000054555 -0.000077612 -0.000021689 0.000014105 -0.000089777 -0.000054718 0.000014716 0.000038211 -0.000020074 -0.000008529 0.000049779 0.000016639 -0.000004745 0.000002245 0.000000537 0.000001305 -0.000021133 0.000073235 -0.000144183 -0.000122640 -0.000178394 0.000030592 0.000006044 0.000000242 0.000042139 -0.000156686 -0.000033540 -0.000051211 0.000024361 0.000006890 0.000001235 0.000010800 0.000000661 0.000000108 0.000000767 -0.000002730 -0.000001143 0.000015251 -0.000006096 -0.000000883 0.000003466 0.000000413 0.000001639 0.000005878 0.000003833 -0.000009459 -0.000004787 -0.000001345 0.000007989 178.12649999999996 AuxInfo=1/0/N:10,8,9,6,7,14,13,12,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.2,9.3,10.3,11.1,12.1,13.2/rA:21ON2N1N1C3C3C3C3C3C3C3C2CC2HHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s2s5;s3s11;s1;s4s13;s6;s7;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092365 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,14,13,12,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.2,9.3,10.3,11.1,12.1,13.2/rA:21ON2N1N1C3C3C3C3C3C3C3C2CC2HHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s2s5;s3s11;s1;s4s13;s6;s7;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7726.inp" -scrdir="/scratch/" chk=000092365-Freq.chk nprocshared=8 mem=31GB #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 000092365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000167 0.000061 0.011787 0.003410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.497460e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.3412733047 154 364 154 48 48 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 21 21 21 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 0 178.12649999999996 AuxInfo=1/0/N:10,8,9,6,7,14,13,12,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.2,9.3,10.3,11.1,12.1,13.2/rA:21ON2N1N1C3C3C3C3C3C3C3C2CC2HHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s2s5;s3s11;s1;s4s13;s6;s7;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450018 0.000000 3.384885 3.539922 0.000000 3.433556 4.777442 5.970692 0.000000 3.691151 2.424381 3.597256 7.121974 0.000000 4.806814 3.714477 3.630642 8.216601 1.421519 0.000000 4.293525 2.849968 4.963241 7.589104 1.423767 2.455864 0.000000 6.097235 4.880088 4.994190 9.528202 2.456062 1.411194 2.829778 0.000000 5.698026 4.256531 6.025797 8.990027 2.452706 2.825962 1.406960 2.447758 0.000000 6.474646 5.101632 6.045113 9.876335 2.837895 2.448362 2.450654 1.412934 1.417318 0.000000 2.292664 1.331226 2.641564 5.717094 1.483796 2.517457 2.525342 3.812735 3.813286 4.321679 0.000000 2.624469 2.432756 1.194860 5.700033 2.524876 2.897783 3.829987 4.308874 4.977551 5.176246 1.446752 0.000000 1.485900 2.352220 4.853580 2.660067 4.776516 6.041442 5.019079 7.232306 6.401359 7.390726 3.553970 4.102619 0.000000 2.385861 3.643664 5.319134 1.191471 6.030341 7.191098 6.424138 8.463809 7.820327 8.743532 4.674467 4.855582 1.468902 0.000000 4.879853 4.055859 2.920848 8.168123 2.186158 1.095766 3.451066 2.174274 3.921722 3.439022 2.734064 2.522790 6.253823 7.239270 0.000000 3.925425 2.510187 5.358954 6.995640 2.179143 3.444349 1.094155 3.923904 2.178171 3.445592 2.732841 4.169482 4.350968 5.807480 4.351951 0.000000 6.978719 5.845499 5.415695 10.387030 3.445577 2.172177 3.924747 1.094972 3.442206 2.179424 4.687905 4.934497 8.189828 9.362320 2.496522 5.018865 0.000000 6.356248 4.908760 7.040942 9.502214 3.444103 3.921242 2.169525 3.440043 1.095280 2.180840 4.692686 5.951862 6.857242 8.314432 5.017000 2.507003 4.347673 0.000000 7.559593 6.173147 7.068904 10.950526 3.933223 3.441004 3.441704 2.179673 2.183181 1.095329 5.417008 6.243943 8.438004 9.809257 4.343098 4.349983 2.513264 2.512833 0.000000 2.129117 2.590399 5.383903 3.210690 4.888981 6.203432 4.944975 7.305969 6.272009 7.340461 3.831641 4.553362 1.105721 2.124076 6.519091 4.183706 8.297449 6.631612 8.351781 0.000000 2.129111 2.590390 5.385493 3.211119 4.890281 6.205028 4.946345 7.307817 6.273668 7.342338 3.832253 4.554562 1.105719 2.124055 6.520584 4.184703 8.299393 6.633219 8.353773 1.802059 0.000000 C10H7N3O 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 0 178.12649999999996 AuxInfo=1/0/N:10,8,9,6,7,14,13,12,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.2,9.3,10.3,11.1,12.1,13.2/rA:21ON2N1N1C3C3C3C3C3C3C3C2CC2HHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8s9;s2s5;s3s11;s1;s4s13;s6;s7;s8;s9;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6985440 0.3063104 0.2599479 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= 4851 NPrTT= 25515 LenC2= 4334 LenP2D= 14926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.31D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -623.645235583771 -623.463819066672 0.181416517099 -623.704377009370 -0.240557942697 -623.802326266473 -0.097949257103 -623.806034257195 -0.003707990722 -623.813871333491 -0.007837076296 -623.814527089192 -0.000655755701 -623.814624271909 -0.000097182717 -623.814636044102 -0.000011772192 -623.814639073226 -0.000003029124 -623.814578979126 0.000060094100 -623.814578258455 0.000000720671 -623.814579145502 -0.000000887047 -623.814579141925 0.000000003577 -623.814579167800 -0.000000025874 -623.814579169278 -0.000000001479 -623.814579169488 -0.000000000210 -623.814579169534 -0.000000000046 -623.814579169535 -0.000000000001 -623.814579170 19 6.207115671876e+02 -2.907376444223e+03 9.355090245616e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 4160749568 MDV= 4089429341 LenX= 4089429341 LenY= 4089405184 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096389. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.71D-15 1.52D-09 XBig12= 6.37D+02 1.97D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.71D-15 1.52D-09 XBig12= 2.82D+02 4.69D+00. 63 vectors produced by pass 2 Test12= 7.71D-15 1.52D-09 XBig12= 2.91D+00 2.42D-01. 63 vectors produced by pass 3 Test12= 7.71D-15 1.52D-09 XBig12= 3.52D-03 8.28D-03. 51 vectors produced by pass 4 Test12= 7.71D-15 1.52D-09 XBig12= 8.38D-07 8.79D-05. 14 vectors produced by pass 5 Test12= 7.71D-15 1.52D-09 XBig12= 1.08D-10 1.13D-06. 2 vectors produced by pass 6 Test12= 7.71D-15 1.52D-09 XBig12= 1.48D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.924 -4.508 133.548 0.020 0.016 54.158 425.292 3.403 303.529 0.056 0.091 80.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.400S 2017-06-20T02:33:13.000+02:00 -18.85349 -14.09365 -14.04531 -14.04311 -10.01846 -10.00654 -9.97478 -9.97408 -9.95442 -9.93430 -9.93254 -9.93176 -9.93113 -9.93073 -1.03373 -0.87315 -0.86157 -0.84621 -0.80048 -0.72895 -0.70225 -0.69237 -0.63748 -0.58060 -0.56149 -0.52707 -0.51064 -0.48258 -0.47045 -0.44337 -0.42562 -0.41205 -0.40304 -0.40299 -0.39842 -0.34944 -0.33926 -0.33386 -0.33100 -0.32669 -0.32495 -0.32396 -0.31864 -0.31274 -0.27880 -0.27755 -0.25201 -0.23166 -0.13048 -0.07118 -0.06276 -0.05338 -0.03876 -0.03001 0.00889 0.03497 0.06282 0.08263 0.08814 0.09794 0.10133 0.11353 0.12037 0.12291 0.14032 0.15093 0.16136 0.16904 0.19364 0.20179 0.20470 0.23666 0.24653 0.25176 0.25872 0.26478 0.26878 0.27828 0.28856 0.29996 0.30764 0.31741 0.32861 0.33045 0.33608 0.33671 0.34985 0.36773 0.37058 0.37312 0.38385 0.39239 0.39700 0.40026 0.41634 0.44335 0.44583 0.45581 0.46814 0.47370 0.49252 0.51748 0.54921 0.55818 0.57852 0.58592 0.59482 0.60103 0.61840 0.62027 0.64384 0.65949 0.68891 0.71377 0.75130 0.76334 0.78864 0.81589 0.83303 0.87497 0.89069 0.91731 0.93415 0.94378 0.96562 1.00334 1.02521 1.03714 1.08922 1.10586 1.11734 1.16800 1.18256 1.24737 1.27627 1.29038 1.33895 1.42793 1.46392 1.70932 22.24552 22.38888 22.46611 22.53035 22.56219 22.56674 22.60208 22.65916 22.66836 22.75011 31.45089 31.45367 31.47613 41.45778 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 O N N N C C C C C C C C C C H H H H H H H -0.229932 -0.014237 0.012243 0.014464 0.335397 -0.336905 -0.350319 -0.224514 -0.218100 -0.227708 0.040042 -0.171220 -0.266791 -0.111853 0.252498 0.264629 0.237273 0.235224 0.237720 0.261052 0.261035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C C C C C C -0.229932 -0.014237 0.012243 0.014464 0.335397 -0.084407 -0.085690 0.012759 0.017125 0.010012 0.040042 -0.171220 0.255297 -0.111853 0.00000 1.96696523e+00 -1.80695992e+00 -6.19720193e-04 2.22924184e+02 -4.50793893e+00 1.33547966e+02 2.02218604e-02 1.62583491e-02 5.41580399e+01 0.0001 0.0004 0.0007 4.0018 9.0118 10.6625 23.4522 37.5267 63.2865 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 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 23.3489 37.3577 63.2572 84.9892 123.4483 134.9698 156.2524 260.4255 283.0489 305.4642 307.1373 357.3219 400.6011 410.2585 448.0081 486.5405 546.0424 614.9779 668.0479 671.3687 696.0928 761.8014 785.5152 856.5148 888.0441 941.3233 950.5076 983.4058 986.9568 988.8472 988.8556 1006.3087 1017.4410 1047.5141 1091.0978 1177.2924 1187.8206 1195.2103 1298.9438 1325.6028 1342.2246 1385.5995 1433.5179 1452.6449 1485.0067 1501.4950 1587.2725 1611.0930 2177.3217 2219.8007 3003.6687 3065.9114 3133.6798 3140.7077 3151.6732 3163.5277 3173.9748 5.1824 3.8858 8.7113 4.5783 9.0063 5.3913 8.7942 8.5151 5.7971 7.9150 9.3192 3.9676 2.8201 7.9283 9.7320 3.7868 10.6509 6.4548 7.2955 6.2987 1.7266 10.0432 1.9391 1.2511 10.7905 1.4264 5.3814 7.3151 1.6520 1.4874 4.8831 1.3331 4.1310 2.5968 1.6033 1.0545 1.0606 1.1204 3.4076 1.4466 1.3497 7.4232 2.5043 1.0753 2.4782 6.4803 6.1614 5.9474 12.6582 12.4649 1.0555 1.1063 1.0854 1.0886 1.0929 1.0963 1.1012 0.0017 0.0032 0.0205 0.0195 0.0809 0.0579 0.1265 0.3403 0.2736 0.4351 0.5180 0.2985 0.2667 0.7862 1.1509 0.5282 1.8711 1.4383 1.9183 1.6727 0.4929 3.4341 0.7049 0.5408 5.0137 0.7447 2.8646 4.1681 0.9481 0.8569 2.8133 0.7954 2.5195 1.6789 1.1246 0.8611 0.8817 0.9430 3.3875 1.4977 1.4326 8.3969 3.0320 1.3369 3.2199 8.6078 9.1461 9.0953 35.3563 36.1882 5.6106 6.1271 6.2801 6.3267 6.3958 6.4641 6.5362 5.8544 3.0858 0.4069 4.4374 0.7726 1.7059 9.3991 0.9540 4.3100 6.0866 2.3765 0.0956 0.0005 16.5913 0.8694 8.5106 0.9028 0.0685 9.5570 11.9937 58.6528 31.1693 45.4648 0.0094 139.2316 4.2562 22.3881 285.4933 0.5261 0.3475 2.7950 0.1729 3.6863 3.7724 4.9413 0.3199 0.1339 3.7601 71.0790 6.7724 20.3479 0.6766 15.3059 17.4729 6.6451 1.4265 0.3740 3.3073 6.4481 1.2226 36.2709 6.9849 0.6259 2.6209 12.8011 16.1816 19.3484 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 0.41 0.00 0.00 -0.01 0.00 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