Gaussian 09 GINC-KIMIK2031 CBGUSER 000247971 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 174.09319999999997 0 1 AuxInfo=1/0/N:7,9,13,8,11,12,10,6,5,4,1,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3CC3C3C3C2HHHHHHH/rB:;;;;;s4;s4;s1s7;s2s4s5;s8;s3s5s11;s6s11;s7;s7;s8;s9;s9;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22008.inp" -scrdir="/scratch/" chk=000247971.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 11 11 9 20 10 12 7 8 10 10 12 19 13 9 14 15 11 16 17 18 12 13 1.4222 0.9961 1.215 1.2047 1.4929 1.3856 1.4468 1.4028 1.4501 1.0347 1.1564 1.5418 1.1221 1.1102 1.3719 1.1028 1.109 1.1054 1.4686 1.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 10 10 12 4 4 4 9 9 14 4 4 11 1 1 1 7 7 17 2 2 4 8 8 12 3 3 5 1 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 20 8 10 10 12 19 19 9 14 15 14 15 15 11 16 16 7 17 18 17 18 18 4 5 5 12 13 13 5 11 11 110.5169 120.6213 117.7708 121.6035 125.8904 116.7645 117.3449 111.9549 108.5926 109.74 108.5968 111.2582 106.5065 121.522 117.2859 121.1915 110.228 102.9224 109.957 111.2857 112.7023 109.3053 120.9882 123.5339 115.4775 122.1421 120.4188 117.4389 116.9245 129.7451 113.3303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 6 6 13 13 11 11 3 3 -1 -2 180.5835 estimate D2E/DX2|estimate D2E/DX2 179.9799 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 20 20 20 8 8 8 10 10 10 7 7 10 10 7 7 8 8 12 12 19 19 10 10 19 19 4 4 4 14 14 14 15 15 15 4 4 16 16 8 8 13 13 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 17 18 9 14 15 9 14 15 11 16 11 16 2 5 2 5 2 4 2 4 3 11 3 11 1 17 18 1 17 18 1 17 18 12 13 12 13 3 5 3 5 60.9937 179.7756 -63.8537 -108.0944 132.0127 15.9601 71.1529 -48.74 -164.7927 -179.2189 0.5151 1.5631 -178.7029 -1.6115 178.607 177.628 -2.1536 -178.5322 1.2431 1.2976 -178.9271 -179.8831 0.2375 0.288 -179.5914 -103.0906 143.3726 20.1706 16.7998 -96.737 140.061 133.7084 20.1716 -103.0305 0.0987 179.9358 -179.625 0.2121 179.1781 -0.9618 -0.6637 179.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3966 LenP2D= 14047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00629 0.01096 0.01140 0.01280 0.01363 0.01401 0.01768 0.01811 0.01955 0.02201 0.02509 0.04269 0.04657 0.05124 0.05793 0.06151 0.07354 0.09623 0.11539 0.13208 0.14553 0.15676 0.15973 0.19138 0.22000 0.22632 0.22940 0.23735 0.24807 0.24939 0.25206 0.25605 0.28213 0.31383 0.32456 0.32615 0.32680 0.33036 0.33367 0.33812 0.34492 0.37000 0.41917 0.42172 0.42909 0.43445 0.46347 0.49006 0.50488 0.61865 0.79049 1.00319 1.22573 RFO step: Lambda=-2.69746126D-07. 1 2 3 0.00152190 0.00000143 0.00000000 0.00000123 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D35 D36 D37 D38 D39 D40 D41 D42 2.74267 1.88761 2.38783 2.37162 2.83049 2.61348 2.68376 2.63355 2.70687 1.93920 2.25962 2.93696 2.08848 2.08506 2.62050 2.06506 2.08509 2.10270 2.79303 2.70206 1.87613 2.11017 2.06237 2.11039 2.24527 2.01570 2.02210 2.00279 1.89966 1.84744 1.88880 1.92987 1.89253 2.15537 2.02410 2.10372 1.97528 1.83473 1.96345 1.89157 1.90888 1.88528 2.13802 2.14251 2.00265 2.09124 2.10507 2.08687 2.10540 2.21663 1.96116 3.14414 3.14120 0.92814 2.98932 -1.24650 -2.06150 2.10272 0.07163 1.10402 -1.01495 -3.04605 -3.10471 0.03434 0.01230 -3.13183 -0.05173 3.09232 3.11378 -0.02535 -3.11654 0.02259 0.00736 -3.13670 3.13422 -0.00507 0.01038 -3.12891 -1.65770 2.59769 0.54628 0.46719 -1.56061 2.67117 2.53766 0.50986 -1.54154 0.00687 -3.13854 -3.13207 0.00571 3.13378 -0.01030 -0.00404 3.13507 -0.00005 0.00010 0.00006 -0.00006 0.00003 -0.00006 0.00002 -0.00008 -0.00012 0.00006 0.00007 0.00004 0.00005 0.00004 -0.00004 0.00005 0.00000 0.00003 0.00003 -0.00009 0.00002 0.00003 0.00001 -0.00004 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00002 -0.00001 -0.00009 0.00005 0.00004 0.00004 0.00003 0.00000 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00008 0.00003 0.00002 0.00004 0.00002 0.00000 -0.00004 -0.00010 0.00001 -0.00009 0.00002 0.00004 0.00005 0.00001 0.00004 0.00002 -0.00003 -0.00008 -0.00009 0.00005 -0.00005 0.00011 -0.00006 -0.00010 0.00009 0.00001 -0.00004 0.00007 0.00002 0.00003 -0.00011 0.00004 0.00000 0.00007 -0.00007 -0.00005 -0.00009 -0.00001 -0.00002 0.00011 0.00005 -0.00004 -0.00006 0.00009 -0.00004 -0.00005 0.00009 -0.00010 -0.00001 0.00011 0.00011 0.00004 0.00063 0.00052 0.00052 -0.00032 -0.00038 -0.00047 -0.00013 -0.00019 -0.00027 0.00001 0.00002 -0.00018 -0.00018 0.00010 -0.00006 0.00029 0.00013 -0.00012 0.00005 -0.00013 0.00003 -0.00017 -0.00016 -0.00015 -0.00014 -0.00023 -0.00007 -0.00019 -0.00015 0.00001 -0.00010 -0.00015 0.00001 -0.00010 0.00006 0.00007 0.00005 0.00006 0.00012 0.00010 0.00011 0.00009 -0.00013 0.00009 0.00004 -0.00007 0.00006 -0.00010 -0.00007 -0.00008 -0.00019 0.00012 0.00021 0.00002 0.00010 0.00004 -0.00011 0.00007 -0.00001 0.00015 0.00026 -0.00005 0.00018 0.00021 -0.00016 -0.00003 -0.00005 0.00000 0.00005 0.00002 -0.00022 0.00021 0.00036 -0.00030 -0.00008 -0.00004 -0.00005 0.00009 0.00013 0.00009 -0.00008 -0.00014 0.00021 -0.00024 0.00002 -0.00013 0.00012 0.00002 0.00013 -0.00015 -0.00012 0.00017 -0.00005 0.00041 0.00177 -0.00307 -0.00311 -0.00339 0.00250 0.00219 0.00228 0.00162 0.00131 0.00140 0.00007 0.00024 0.00098 0.00114 0.00019 -0.00064 -0.00069 -0.00153 -0.00042 0.00042 -0.00050 0.00033 -0.00164 0.00116 -0.00156 0.00124 0.00130 0.00120 0.00145 0.00129 0.00119 0.00144 0.00124 0.00114 0.00139 0.00078 0.00046 0.00061 0.00028 0.00131 -0.00171 0.00163 -0.00139 -0.00013 0.00017 0.00007 -0.00005 0.00009 -0.00008 -0.00007 -0.00012 -0.00029 0.00013 0.00012 0.00003 0.00013 0.00008 -0.00010 0.00011 0.00001 0.00012 0.00018 -0.00014 0.00023 0.00016 -0.00005 -0.00010 -0.00016 0.00009 0.00006 -0.00002 -0.00015 0.00023 0.00039 -0.00041 -0.00004 -0.00004 0.00002 0.00001 0.00008 -0.00001 -0.00009 -0.00016 0.00032 -0.00019 -0.00002 -0.00019 0.00021 -0.00002 0.00008 -0.00006 -0.00023 0.00015 0.00006 0.00053 0.00181 -0.00244 -0.00260 -0.00287 0.00218 0.00181 0.00182 0.00149 0.00112 0.00113 0.00008 0.00026 0.00079 0.00097 0.00029 -0.00071 -0.00040 -0.00140 -0.00053 0.00047 -0.00064 0.00036 -0.00181 0.00100 -0.00171 0.00110 0.00107 0.00113 0.00126 0.00114 0.00120 0.00134 0.00109 0.00115 0.00129 0.00084 0.00052 0.00065 0.00034 0.00143 -0.00161 0.00173 -0.00130 2.74254 1.88778 2.38790 2.37157 2.83058 2.61340 2.68369 2.63343 2.70657 1.93933 2.25973 2.93700 2.08861 2.08514 2.62041 2.06517 2.08511 2.10281 2.79321 2.70191 1.87636 2.11033 2.06232 2.11029 2.24511 2.01579 2.02216 2.00276 1.89951 1.84767 1.88919 1.92947 1.89249 2.15533 2.02412 2.10373 1.97537 1.83472 1.96336 1.89141 1.90920 1.88509 2.13800 2.14232 2.00286 2.09122 2.10514 2.08681 2.10517 2.21678 1.96122 3.14467 3.14300 0.92569 2.98672 -1.24938 -2.05931 2.10453 0.07344 1.10551 -1.01383 -3.04492 -3.10463 0.03460 0.01309 -3.13086 -0.05144 3.09161 3.11338 -0.02675 -3.11707 0.02306 0.00673 -3.13633 3.13241 -0.00407 0.00867 -3.12781 -1.65663 2.59882 0.54755 0.46834 -1.55940 2.67251 2.53875 0.51102 -1.54025 0.00771 -3.13801 -3.13142 0.00605 3.13520 -0.01191 -0.00231 3.13377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000036 0.006432 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.208301e-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 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 11 11 9 20 10 12 7 8 10 10 12 19 13 9 14 15 11 16 17 18 12 13 1.4514 0.9989 1.2636 1.255 1.4978 1.383 1.4202 1.3936 1.4324 1.0262 1.1957 1.5542 1.1052 1.1034 1.3867 1.0928 1.1034 1.1127 1.478 1.4299 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 7 7 8 10 10 12 4 4 4 9 9 14 4 4 11 1 1 1 7 7 17 2 2 4 8 8 12 3 3 5 1 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 20 8 10 10 12 19 19 9 14 15 14 15 15 11 16 16 7 17 18 17 18 18 4 5 5 12 13 13 5 11 11 107.4943 120.9039 118.1654 120.9163 128.6443 115.491 115.8577 114.7513 108.8425 105.8507 108.2203 110.5736 108.4341 123.4933 115.9723 120.5342 113.1753 105.1221 112.4974 108.3789 109.3707 108.0185 122.4994 122.7569 114.7436 119.8192 120.6114 119.569 120.6303 127.0035 112.3661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A32 6 13 11 3 -1 180.1458 -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 20 20 20 8 8 8 10 10 10 7 7 10 10 7 7 8 8 12 12 19 19 10 10 19 19 4 4 4 14 14 14 15 15 15 4 4 16 16 8 8 13 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 7 17 18 9 14 15 9 14 15 11 16 11 16 2 5 2 5 2 4 2 4 3 11 3 11 1 17 18 1 17 18 1 17 18 12 13 12 13 3 5 3 53.1783 171.2752 -71.4194 -118.115 120.4771 4.1038 63.2554 -58.1525 -174.5257 -177.887 1.9676 0.7047 -179.4407 -2.9639 177.1769 178.4067 -1.4525 -178.5643 1.2944 0.4218 -179.7194 179.5778 -0.2902 0.5948 -179.2733 -94.9791 148.8365 31.2997 26.7682 -89.4162 153.0469 145.3974 29.213 -88.3239 0.3936 -179.8249 -179.4546 0.3269 179.5521 -0.5901 -0.2317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.09319999999997 AuxInfo=1/0/N:7,9,13,8,11,12,10,6,5,4,1,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3CC3C3C3C2HHHHHHH/rB:;;;;;s4;s4;s1s7;s2s4s5;s8;s3s5s11;s6s11;s7;s7;s8;s9;s9;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.901924 0.000000 6.937353 4.574257 0.000000 3.354364 2.319331 4.077759 0.000000 4.820581 2.308002 2.266322 2.409747 0.000000 7.981567 6.653532 3.694940 4.809263 4.854261 0.000000 2.432305 2.782147 5.569671 1.492864 3.772551 5.943197 0.000000 4.583386 3.572779 3.629404 1.385593 2.778003 3.475643 2.501147 0.000000 1.422231 3.109356 6.312853 2.515305 4.435680 6.810995 1.541768 3.496659 0.000000 3.484918 1.214957 3.581549 1.446774 1.402762 5.439557 2.516842 2.472658 3.166555 0.000000 5.652036 4.076162 2.422888 2.406183 2.438472 2.577736 3.771070 1.371916 4.672871 2.861905 0.000000 5.843901 3.651633 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1.23946 1.08098 0.24133 0.38366 0.38344 1.13245 0.85920 0.97578 0.83262 1.17919 1.20394 1.02684 0.28474 0.32704 0.34163 1.15923 0.83103 0.83012 0.69638 0.97871 0.97318 1.12294 0.07004 0.10704 0.39342 1.15924 0.83102 0.83220 0.74609 0.96250 1.00095 1.13694 0.04843 0.26355 0.45491 1.16038 0.82963 0.94961 0.74664 1.02230 0.87457 0.83819 0.15516 0.18990 0.21086 1.17436 0.81418 0.74013 0.64366 0.80340 0.90355 0.91981 0.07645 0.18524 0.11666 1.17443 0.81402 0.76787 0.49372 0.86385 0.94526 0.76714 0.02062 0.15735 0.18914 1.17438 0.81431 0.74777 0.58601 0.82992 0.87244 0.89847 0.11874 0.14867 0.12608 1.17441 0.81439 0.79439 0.11996 0.88136 0.84255 0.79921 0.03115 0.15313 0.14550 1.17415 0.81415 0.74405 0.39677 0.89540 0.89504 0.89672 -0.09780 -0.10472 0.22042 1.17448 0.81394 0.79297 0.21524 0.83263 0.90887 0.77773 0.08291 0.11859 0.14986 1.17449 0.81368 0.77900 0.28669 0.92751 0.84399 0.81243 0.16421 0.21664 0.19857 0.49731 0.22302 0.50947 0.27492 0.50541 0.21212 0.51310 0.25411 0.51449 0.27577 0.47424 0.15386 0.47167 0.15289 3.4580 1.4835 1.1006 3.9204 -116.3866 -70.6843 -72.7716 5.1875 4.0799 2.0080 -29.7725 15.9299 13.8426 5.1875 4.0799 2.0080 13.9335 -15.0359 -5.8943 24.9269 -24.3393 9.0719 -1.8712 -5.7984 -1.4647 10.8463 -3312.3486 -704.2856 -172.0448 -1.6886 183.7439 -3.6434 -34.4639 94.3645 -48.1661 -632.6175 -450.3359 -150.7967 -24.1965 30.6417 -16.4950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:7,9,13,8,11,12,10,6,5,4,1,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3CC3C3C3C2HHHHHHH/rB:;;;;;s4;s4;s1s7;s2s4s5;s8;s3s5s11;s6s11;s7;s7;s8;s9;s9;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.763278 0.000000 7.013648 4.667693 0.000000 3.394332 2.354132 4.139911 0.000000 4.773486 2.333327 2.336382 2.369788 0.000000 8.164745 6.766846 3.756431 4.878485 4.903103 0.000000 2.509444 2.818309 5.636708 1.497828 3.745773 6.000576 0.000000 4.675713 3.600781 3.661551 1.382994 2.715389 3.538014 2.506789 0.000000 1.451359 3.041086 6.462590 2.570647 4.443878 7.037256 1.554173 3.626517 0.000000 3.433359 1.263585 3.654836 1.420186 1.393613 5.503555 2.503710 2.438824 3.148851 0.000000 5.757859 4.142029 2.447930 2.439732 2.418167 2.625603 3.804137 1.386711 4.830226 2.878612 0.000000 5.870846 3.686400 1.255009 2.887757 1.432411 3.593898 4.384992 2.479079 5.253710 2.546994 1.478008 0.000000 7.049908 5.571413 2.948851 3.737130 3.747230 1.195738 4.949563 2.446801 5.991261 4.308054 1.429867 2.512924 0.000000 2.546860 2.787798 6.053188 2.129358 4.048507 6.663610 1.105176 3.215706 2.170478 2.766910 4.416640 4.837487 5.600337 0.000000 3.381096 3.883031 6.047222 2.088946 4.455509 5.707087 1.103368 2.513905 2.199566 3.382087 3.898942 4.802834 4.791867 1.791655 0.000000 5.010332 4.455651 4.587891 2.104891 3.806891 3.532205 2.648492 1.092783 3.773420 3.399707 2.157991 3.479901 2.685651 3.417143 2.181409 0.000000 2.039470 4.111345 7.418435 3.432335 5.485573 7.581522 2.171241 4.299619 1.103383 4.201495 5.592528 6.192709 6.621955 2.688465 2.349159 4.182075 0.000000 2.140191 3.205718 6.083412 2.648827 4.235261 6.674685 2.191053 3.503619 1.112698 3.139596 4.547965 4.937217 5.655179 3.052180 2.728756 3.717942 1.793066 0.000000 5.178242 2.522643 2.524265 3.288518 1.026182 5.687504 4.551361 3.741456 5.094056 2.055760 3.348183 2.094522 4.583144 4.735784 5.360214 4.832631 6.177675 4.877875 0.000000 0.998880 1.871699 6.352868 3.109323 4.050205 7.915374 2.627251 4.466295 1.993944 2.765625 5.384824 5.273757 6.754346 2.567687 3.669854 5.004246 2.864914 2.466039 4.331783 0.000000 1.6460161 0.4724978 0.3780225 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3960 LenP2D= 13987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.68D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.737187731436 -659.655557809374 0.081629922063 -659.884789769337 -0.229231959963 -657.398954148908 2.485835620429 -659.936044696473 -2.537090547565 -659.973203663511 -0.037158967038 -660.018708279319 -0.045504615808 -660.052440826461 -0.033732547142 -660.052948654518 -0.000507828057 -660.053246637107 -0.000297982590 -660.053264368742 -0.000017731634 -660.053267698586 -0.000003329844 -660.053235391909 0.000032306676 -660.053235377474 0.000000014435 -660.053235597256 -0.000000219781 -660.053235630699 -0.000000033443 -660.053235651753 -0.000000021054 -660.053235653727 -0.000000001975 -660.053235653862 -0.000000000135 -660.053235653858 0.000000000004 -660.053235653861 -0.000000000003 -660.053235654 21 6.576227796996e+02 -3.064513612688e+03 9.859673972814e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36048351e+00 5.83643229e-01 4.32996027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.023669880 -0.018980585 -0.006248121 0.061076502 -0.028526275 -0.007877962 -0.068632821 -0.036568595 -0.013007813 -0.008466742 0.003457446 0.004636614 0.007299338 0.017381878 0.005711403 -0.077483313 0.042111088 0.006626785 -0.000329503 -0.002923105 0.008135971 0.014612819 -0.000102729 0.001437729 0.006621413 0.008103844 0.000766631 -0.053005753 0.027323822 0.006686818 -0.013243294 -0.000783585 -0.001448939 0.065689748 0.017366418 0.007957863 0.069635992 -0.036491286 -0.005604821 -0.004844872 0.005503462 -0.008277397 -0.006062280 -0.004774595 -0.003095454 0.001159998 -0.006700490 -0.001603488 -0.007245393 -0.000372380 0.000578099 -0.008035683 0.004557316 0.000596016 -0.001264082 0.007895155 0.001830239 -0.001151955 0.002523196 0.002199829 0.077483313 0.024367762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -660.069322197412 -660.069425784341 -0.000103586928 -660.069420407667 0.000005376673 -660.069427595042 -0.000007187375 -660.069386907481 0.000040687562 -660.069386204509 0.000000702972 -660.069387163171 -0.000000958662 -660.069387218660 -0.000000055489 -660.069387276339 -0.000000057679 -660.069387283009 -0.000000006670 -660.069387283109 -0.000000000100 -660.069387283125 -0.000000000015 -660.069387283132 -0.000000000007 -660.069387283 13 6.571123578127e+02 -3.052436385474e+03 9.801222254083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801352 -18.783904 -18.757873 -14.122788 -14.095404 -14.038257 -10.095880 -10.060662 -10.026040 -9.992528 -9.988182 -9.973065 -9.973041 -1.037170 -0.998225 -0.951136 -0.933951 -0.896917 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13233 0.85951 0.94533 0.90022 1.10977 0.99220 1.34469 0.40095 0.20614 0.54195 1.13248 0.85923 0.96713 0.86968 1.07403 1.23094 1.08675 0.25583 0.40670 0.39968 1.13255 0.85911 0.98023 0.85577 1.13910 1.19954 1.02824 0.29501 0.34636 0.35793 1.15921 0.83103 0.83192 0.68659 0.98278 0.98260 1.11738 0.06757 0.10450 0.38455 1.15920 0.83105 0.83226 0.73420 0.96612 1.01625 1.13402 0.02757 0.26338 0.44428 1.16048 0.82957 0.95757 0.77243 0.99839 0.86065 0.83138 0.16360 0.20343 0.22268 1.17436 0.81418 0.74173 0.63365 0.80747 0.89251 0.92780 0.06496 0.16858 0.13178 1.17442 0.81403 0.76889 0.48314 0.85892 0.94868 0.77028 0.01897 0.16804 0.19128 1.17440 0.81432 0.74321 0.60036 0.83535 0.85559 0.89634 0.12071 0.13473 0.13045 1.17444 0.81442 0.79438 0.12484 0.87077 0.84069 0.79725 0.01160 0.15026 0.14878 1.17419 0.81416 0.74502 0.40989 0.88823 0.89312 0.88318 -0.10610 -0.10828 0.21752 1.17452 0.81399 0.79084 0.24183 0.82567 0.89668 0.77042 0.08523 0.12809 0.16021 1.17454 0.81375 0.78222 0.31096 0.91376 0.82879 0.80022 0.14907 0.21744 0.20318 0.50479 0.21548 0.51333 0.28579 0.51006 0.20852 0.51437 0.25391 0.51097 0.29145 0.47788 0.14431 0.46748 0.15668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N C C C C C C C H H H H H H H -0.433087 -0.282450 -0.193843 -0.148144 -0.408336 -0.000197 -0.357019 -0.196672 -0.305455 0.272573 0.189061 0.112514 -0.193933 0.279730 0.200886 0.281424 0.231717 0.197581 0.377810 0.375839 0.00000 1.23166787e+00 8.05844771e-01 4.80589438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1306 2.0483 1.2215 3.9355 -119.3526 -70.8710 -73.6476 5.5203 5.6393 1.2901 -31.3955 17.0861 14.3095 5.5203 5.6393 1.2901 7.1959 -9.5306 -5.9066 28.1933 -14.7990 9.0778 -2.0737 -5.1926 -2.2127 9.8944 -3482.0307 -700.2271 -175.2849 19.1328 234.4121 -9.4560 -47.6904 120.3585 -60.8394 -638.5572 -477.0643 -150.4293 -40.7254 39.7446 -13.0914 0 -660.0693873 6.678E-9 5.691E-5 -23.3418139,12.7030809,10.638733,4.1042116,4.1926692,0.959162 C01 [X(C7H7N3O3)] 1.2316679 0.8058448 0.4805894 @ -0.000005031 0.000134789 -0.000040123 0.000043348 -0.000045172 0.000005466 0.000088312 -0.000001589 -0.000044655 -0.000025698 0.000036813 0.000032543 -0.000010120 0.000012855 -0.000002726 -0.000058628 0.000038231 0.000023076 0.000013122 -0.000052047 0.000011890 0.000024551 -0.000116154 -0.000050630 -0.000016906 0.000000101 0.000001927 -0.000193281 0.000060472 -0.000029990 -0.000039149 0.000128928 0.000014894 0.000045177 -0.000036951 0.000093317 0.000126024 -0.000102602 -0.000074035 -0.000000148 -0.000023694 0.000054718 0.000022296 0.000049923 0.000006868 -0.000014048 0.000045391 0.000016734 0.000006708 0.000002986 0.000010451 0.000030346 0.000019494 -0.000050527 -0.000007213 -0.000060879 -0.000016679 -0.000029661 -0.000090892 0.000037480 174.09319999999997 AuxInfo=1/0/N:7,9,13,8,11,12,10,6,5,4,1,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3CC3C3C3C2HHHHHHH/rB:;;;;;s4;s4;s1s7;s2s4s5;s8;s3s5s11;s6s11;s7;s7;s8;s9;s9;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000247971 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:7,9,13,8,11,12,10,6,5,4,1,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3CC3C3C3C2HHHHHHH/rB:;;;;;s4;s4;s1s7;s2s4s5;s8;s3s5s11;s6s11;s7;s7;s8;s9;s9;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22595.inp" -scrdir="/scratch/" chk=000247971-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 000247971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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| 0.000231 0.000073 0.019424 0.005105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.1324109937 144 340 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:7,9,13,8,11,12,10,6,5,4,1,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3CC3C3C3C2HHHHHHH/rB:;;;;;s4;s4;s1s7;s2s4s5;s8;s3s5s11;s6s11;s7;s7;s8;s9;s9;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.763278 0.000000 7.013648 4.667693 0.000000 3.394333 2.354131 4.139911 0.000000 4.773487 2.333327 2.336381 2.369788 0.000000 8.164745 6.766846 3.756431 4.878485 4.903103 0.000000 2.509444 2.818308 5.636708 1.497829 3.745774 6.000576 0.000000 4.675713 3.600780 3.661552 1.382995 2.715390 3.538014 2.506789 0.000000 1.451360 3.041087 6.462590 2.570647 4.443879 7.037256 1.554172 3.626517 0.000000 3.433359 1.263585 3.654836 1.420185 1.393613 5.503554 2.503710 2.438824 3.148852 0.000000 5.757859 4.142029 2.447930 2.439732 2.418167 2.625603 3.804137 1.386711 4.830225 2.878612 0.000000 5.870845 3.686399 1.255009 2.887757 1.432411 3.593899 4.384992 2.479079 5.253710 2.546994 1.478008 0.000000 7.049908 5.571413 2.948851 3.737131 3.747230 1.195737 4.949563 2.446802 5.991261 4.308053 1.429867 2.512924 0.000000 2.546860 2.787797 6.053188 2.129358 4.048508 6.663611 1.105176 3.215707 2.170478 2.766910 4.416640 4.837487 5.600337 0.000000 3.381096 3.883030 6.047222 2.088946 4.455509 5.707088 1.103368 2.513904 2.199565 3.382087 3.898941 4.802833 4.791867 1.791655 0.000000 5.010332 4.455650 4.587891 2.104892 3.806892 3.532205 2.648493 1.092783 3.773419 3.399706 2.157990 3.479901 2.685651 3.417143 2.181409 0.000000 2.039470 4.111344 7.418435 3.432335 5.485573 7.581522 2.171241 4.299619 1.103383 4.201494 5.592527 6.192708 6.621955 2.688464 2.349159 4.182075 0.000000 2.140190 3.205717 6.083412 2.648827 4.235262 6.674685 2.191052 3.503619 1.112698 3.139596 4.547965 4.937216 5.655180 3.052179 2.728755 3.717943 1.793065 0.000000 5.178242 2.522643 2.524265 3.288518 1.026182 5.687504 4.551362 3.741457 5.094056 2.055760 3.348183 2.094521 4.583144 4.735784 5.360214 4.832631 6.177674 4.877875 0.000000 0.998880 1.871699 6.352867 3.109323 4.050205 7.915374 2.627251 4.466295 1.993945 2.765626 5.384824 5.273756 6.754346 2.567686 3.669853 5.004246 2.864914 2.466039 4.331783 0.000000 C7H7N3O3 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 0 174.09319999999997 AuxInfo=1/0/N:7,9,13,8,11,12,10,6,5,4,1,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.1,12.1,13.1/rA:20OO1O1NNN1CC3CC3C3C3C2HHHHHHH/rB:;;;;;s4;s4;s1s7;s2s4s5;s8;s3s5s11;s6s11;s7;s7;s8;s9;s9;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.6460161 0.4724978 0.3780225 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= 4278 NPrTT= 22449 LenC2= 3960 LenP2D= 13987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.68D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -659.746981165099 -659.649039617758 0.097941547341 -659.911610645509 -0.262571027750 -657.291007806235 2.620602839274 -659.941723090268 -2.650715284033 -659.988724214054 -0.047001123786 -660.039524602917 -0.050800388863 -660.068289508682 -0.028764905765 -660.068919418472 -0.000629909790 -660.069323039085 -0.000403620613 -660.069346899781 -0.000023860696 -660.069351616779 -0.000004716998 -660.069419467707 -0.000067850928 -660.069419306877 0.000000160830 -660.069419712550 -0.000000405674 -660.069419746064 -0.000000033514 -660.069419788550 -0.000000042486 -660.069419793778 -0.000000005228 -660.069419793901 -0.000000000123 -660.069419793925 -0.000000000024 -660.069419793943 -0.000000000018 -660.069419794 21 6.571121107032e+02 -3.052435928697e+03 9.801219872059e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 4.97D+02 1.55D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 2.78D+02 3.15D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 8.58D-01 2.44D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 8.41D-04 6.26D-03. 48 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 1.86D-07 6.61D-05. 10 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 2.30D-11 6.44D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 3.98D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.326 8.057 102.997 -7.179 1.082 52.866 372.982 21.685 197.321 -28.659 3.606 80.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT709.300S 2018-01-28T04:08:32.000+01:00 -18.80137 -18.78391 -18.75787 -14.12281 -14.09540 -14.03826 -10.09588 -10.06066 -10.02605 -9.99253 -9.98819 -9.97306 -9.97304 -1.03718 -0.99823 -0.95114 -0.93395 -0.89692 -0.85847 -0.79146 -0.72770 -0.68552 -0.64930 -0.62072 -0.57474 -0.55673 -0.50737 -0.49385 -0.48702 -0.46153 -0.45165 -0.43851 -0.41994 -0.40559 -0.39666 -0.39423 -0.37997 -0.36252 -0.33115 -0.32220 -0.32034 -0.30222 -0.28710 -0.27685 -0.25352 -0.25023 -0.22757 -0.12858 -0.09044 -0.04286 -0.02820 0.01664 0.03897 0.04750 0.06149 0.06176 0.07211 0.08252 0.09081 0.11227 0.11865 0.13212 0.14195 0.16185 0.17806 0.18644 0.18899 0.19968 0.22914 0.23761 0.23822 0.24894 0.26138 0.26952 0.27916 0.28757 0.29568 0.30494 0.31122 0.32241 0.33651 0.35079 0.36160 0.36776 0.38388 0.40306 0.41625 0.44251 0.44922 0.46129 0.47141 0.49192 0.52013 0.54276 0.55888 0.57286 0.60781 0.61810 0.63418 0.64366 0.68630 0.72490 0.74798 0.76764 0.77275 0.77934 0.78774 0.81852 0.83940 0.85772 0.86960 0.89151 0.91700 0.93534 0.94217 0.99376 1.01603 1.02673 1.04428 1.05571 1.09523 1.10599 1.14903 1.16314 1.26436 1.32728 1.34223 1.42286 1.62722 1.65139 1.66595 22.24201 22.33806 22.44715 22.50577 22.55203 22.57875 22.65005 31.39600 31.43366 31.46502 41.49217 41.49542 41.51818 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 O O O N N N C C C C C C C H H H H H H H -0.433070 -0.282456 -0.193874 -0.148202 -0.408452 -0.000194 -0.356960 -0.196875 -0.305575 0.272770 0.189056 0.112563 -0.193924 0.279728 0.200944 0.281506 0.231739 0.197622 0.377804 0.375850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.057220 -0.282456 -0.193874 -0.148202 -0.030648 -0.000194 0.123713 0.084631 0.123787 0.272770 0.189056 0.112563 -0.193924 0.00000 1.23047030e+00 -8.39695614e-01 -4.22012178e-01 1.68326232e+02 8.05690935e+00 1.02997354e+02 -7.17877197e+00 1.08209595e+00 5.28658828e+01 -0.0009 -0.0006 -0.0004 3.6960 7.2504 9.6244 50.1225 71.2223 121.6360 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 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