Gaussian 09 GINC-KIMIK2027 CBGUSER 000223134 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.09839999999997 0 1 AuxInfo=1/0/N:11,9,8,6,7,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s6;s5;s7s8;s1s2s3;s7;s6;s2;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28592.inp" -scrdir="/scratch/" chk=000223134.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 000223134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 11 11 11 10 4 10 13 5 10 15 5 6 8 7 12 9 11 9 14 16 17 18 19 1.2098 1.4181 1.4317 1.0065 1.4221 1.425 1.0058 1.4387 1.3893 1.3899 1.4068 1.0854 1.4083 1.4941 1.3992 1.0867 1.0892 1.1007 1.0982 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 5 5 10 2 2 5 3 3 4 4 4 7 6 6 9 5 5 9 7 7 8 1 1 2 7 7 7 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 13 13 10 15 15 5 6 6 4 8 8 7 12 12 9 11 11 9 14 14 8 16 16 2 3 3 17 18 19 18 19 19 109.6775 125.7416 124.5809 109.62 125.4974 124.8826 107.245 131.4525 121.3025 107.3465 131.8892 120.7642 117.5217 121.3346 121.1437 120.9414 119.5417 119.5126 117.551 121.4294 121.0197 121.9192 119.2163 118.8645 126.6911 127.198 106.1109 110.6778 112.5954 112.2279 107.0824 107.1451 106.7962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 4 4 13 13 10 10 15 15 5 5 15 15 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 6 6 11 11 6 6 6 9 9 9 5 5 14 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 5 6 5 6 1 3 1 3 4 8 4 8 1 2 1 2 3 8 3 8 7 12 7 12 9 14 9 14 9 11 9 11 8 16 8 16 17 18 19 17 18 19 7 16 7 16 0.0131 -179.9659 179.9847 0.0057 179.9879 -0.0056 0.0159 -179.9776 0.0123 -179.9961 -179.9841 0.0075 -179.9978 -0.0043 -0.0013 179.9921 -0.0155 179.9919 179.9662 -0.0265 179.932 -0.113 -0.0446 179.9104 -179.9647 0.0356 0.0258 -179.9738 0.1162 179.3561 -179.8389 -0.599 -0.1211 179.8343 -179.3611 0.5942 -95.2564 24.5551 145.0985 83.9944 -156.1941 -35.6506 0.0465 -179.909 -179.9538 0.0907 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3239 LenP2D= 11762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.97D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00821 0.01321 0.01369 0.01377 0.01382 0.01524 0.01663 0.01793 0.01797 0.02018 0.02043 0.02122 0.02150 0.02165 0.07168 0.07237 0.13542 0.16000 0.16000 0.16000 0.16000 0.16005 0.16023 0.16205 0.22361 0.23376 0.23986 0.24648 0.24952 0.24986 0.27466 0.32708 0.33648 0.33783 0.33894 0.34502 0.34903 0.35253 0.35393 0.37430 0.39604 0.41754 0.42022 0.43171 0.44205 0.45755 0.46561 0.46626 0.47212 0.49127 0.80053 RFO step: Lambda=-9.42986288D-07. 1 2 3 0.00135926 0.00000219 0.00000000 0.00000223 0.00000103 0.00000103 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 D43 D44 D45 D46 2.37656 2.65918 2.67967 1.92210 2.66132 2.67627 1.92204 2.70044 2.65448 2.65317 2.68637 2.07080 2.68752 2.87295 2.67769 2.06887 2.07164 2.09303 2.08671 2.08737 1.94542 2.21666 2.12110 1.94437 2.21603 2.12278 1.85946 2.30532 2.11840 1.86114 2.31498 2.10705 2.06879 2.11577 2.09863 2.08496 2.09847 2.09961 2.05352 2.12279 2.10686 2.13365 2.07443 2.07511 2.23301 2.23578 1.81439 1.94154 1.94739 1.94408 1.87326 1.87122 1.88276 -0.00082 -3.13663 3.14069 0.00488 3.14140 0.00123 -0.00012 -3.14029 0.00074 3.13621 -3.13971 -0.00424 -3.14137 -0.00120 -0.00084 3.13932 0.00005 -3.13631 3.13662 0.00026 3.13847 -0.00280 0.00337 -3.13790 -3.13571 0.00063 -0.00094 3.13540 -0.00623 3.11668 3.13505 -0.02523 0.00574 -3.13451 -3.11716 0.02577 -1.65181 0.43958 2.54480 1.47095 -2.72085 -0.61563 -0.00207 3.13818 -3.13847 0.00179 0.00009 0.00034 -0.00015 -0.00006 0.00025 -0.00003 -0.00008 0.00009 -0.00004 -0.00009 0.00001 -0.00007 -0.00005 0.00009 0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00008 -0.00007 0.00007 0.00000 -0.00007 0.00012 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00009 -0.00007 0.00004 -0.00007 0.00003 -0.00002 0.00003 0.00000 0.00008 -0.00008 0.00001 -0.00002 -0.00001 0.00003 -0.00006 -0.00012 0.00018 -0.00001 0.00009 0.00005 -0.00004 -0.00002 -0.00008 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00004 0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00042 0.00006 -0.00034 -0.00012 0.00004 -0.00024 -0.00012 0.00001 -0.00009 -0.00004 -0.00016 -0.00008 -0.00014 -0.00004 -0.00018 -0.00010 -0.00003 -0.00010 -0.00009 -0.00008 0.00003 0.00036 -0.00039 -0.00002 0.00049 -0.00047 -0.00009 0.00010 -0.00001 -0.00003 0.00012 -0.00009 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00003 0.00006 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00011 0.00011 -0.00015 -0.00012 -0.00005 0.00012 0.00010 0.00013 -0.00002 0.00000 0.00004 0.00007 -0.00011 0.00009 -0.00017 0.00004 0.00012 -0.00001 0.00007 -0.00007 0.00007 -0.00013 0.00012 -0.00008 -0.00006 0.00006 -0.00008 0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00007 0.00008 -0.00008 -0.00007 0.00002 0.00000 -0.00002 -0.00004 -0.00007 0.00001 -0.00005 0.00003 0.00034 0.00031 0.00035 0.00032 0.00029 0.00033 0.00010 0.00002 0.00009 0.00001 0.00013 0.00077 -0.00039 -0.00006 0.00054 -0.00006 -0.00010 0.00034 -0.00004 -0.00016 0.00007 -0.00016 -0.00005 0.00033 0.00011 0.00000 -0.00011 -0.00006 -0.00010 -0.00020 -0.00041 0.00041 0.00000 -0.00039 0.00073 -0.00033 0.00004 -0.00003 -0.00001 0.00002 0.00027 -0.00028 0.00018 -0.00039 0.00021 -0.00012 0.00011 0.00001 0.00032 -0.00046 0.00014 -0.00008 -0.00005 0.00013 -0.00025 -0.00049 0.00075 -0.00003 0.00055 0.00029 -0.00024 -0.00015 -0.00049 0.00159 0.00126 0.00141 0.00108 0.00288 -0.00306 0.00306 -0.00288 -0.00258 -0.00150 -0.00197 -0.00089 -0.00252 0.00344 -0.00309 0.00287 0.00058 -0.00034 0.00087 -0.00006 0.00009 0.00007 -0.00029 -0.00030 -0.00068 -0.00059 0.00053 0.00062 0.00014 -0.00008 0.00015 -0.00006 0.00036 -0.00048 0.00057 -0.00026 0.00335 0.00340 0.00336 0.00314 0.00318 0.00314 -0.00069 0.00015 -0.00077 0.00006 0.00054 0.00083 -0.00073 -0.00018 0.00058 -0.00030 -0.00022 0.00035 -0.00013 -0.00020 -0.00009 -0.00024 -0.00019 0.00030 -0.00007 -0.00010 -0.00014 -0.00017 -0.00019 -0.00028 -0.00038 0.00077 -0.00039 -0.00042 0.00122 -0.00080 -0.00005 0.00007 -0.00002 -0.00001 0.00039 -0.00037 0.00021 -0.00043 0.00022 -0.00012 0.00013 -0.00002 0.00038 -0.00046 0.00008 -0.00008 -0.00007 0.00015 -0.00026 -0.00061 0.00086 -0.00017 0.00043 0.00024 -0.00012 -0.00005 -0.00036 0.00157 0.00127 0.00145 0.00114 0.00278 -0.00296 0.00289 -0.00285 -0.00246 -0.00151 -0.00190 -0.00095 -0.00244 0.00331 -0.00296 0.00279 0.00052 -0.00029 0.00079 -0.00002 0.00005 0.00008 -0.00029 -0.00026 -0.00060 -0.00051 0.00045 0.00055 0.00016 -0.00008 0.00013 -0.00010 0.00029 -0.00047 0.00052 -0.00024 0.00369 0.00371 0.00371 0.00346 0.00347 0.00347 -0.00059 0.00017 -0.00068 0.00007 2.37710 2.66001 2.67895 1.92192 2.66190 2.67597 1.92182 2.70079 2.65435 2.65297 2.68628 2.07057 2.68733 2.87325 2.67762 2.06877 2.07150 2.09287 2.08652 2.08709 1.94504 2.21743 2.12071 1.94395 2.21725 2.12198 1.85941 2.30539 2.11838 1.86113 2.31537 2.10668 2.06899 2.11533 2.09886 2.08484 2.09860 2.09959 2.05389 2.12233 2.10694 2.13358 2.07436 2.07525 2.23275 2.23518 1.81525 1.94136 1.94782 1.94432 1.87314 1.87117 1.88240 0.00075 -3.13537 -3.14104 0.00603 -3.13901 -0.00173 0.00277 3.14005 -0.00172 3.13470 3.14157 -0.00520 3.13937 0.00211 -0.00381 -3.14107 0.00057 -3.13659 3.13741 0.00024 3.13852 -0.00272 0.00308 -3.13817 -3.13632 0.00012 -0.00049 3.13595 -0.00607 3.11661 3.13518 -0.02533 0.00603 -3.13498 -3.11664 0.02554 -1.64812 0.44329 2.54851 1.47440 -2.71738 -0.61216 -0.00266 3.13835 -3.13915 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000065 0.005683 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663032e-06 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 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 11 11 11 10 4 10 13 5 10 15 5 6 8 7 12 9 11 9 14 16 17 18 19 1.2576 1.4072 1.418 1.0171 1.4083 1.4162 1.0171 1.429 1.4047 1.404 1.4216 1.0958 1.4222 1.5203 1.417 1.0948 1.0963 1.1076 1.1042 1.1046 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-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 A32 A33 4 4 10 5 5 10 2 2 5 3 3 4 4 4 7 6 6 9 5 5 9 7 7 8 1 1 2 7 7 7 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 13 13 10 15 15 5 6 6 4 8 8 7 12 12 9 11 11 9 14 14 8 16 16 2 3 3 17 18 19 18 19 19 111.4644 127.0054 121.5302 111.404 126.9694 121.6266 106.539 132.0851 121.3752 106.6355 132.6387 120.7249 118.5327 121.2245 120.2428 119.4591 120.2335 120.2987 117.658 121.6271 120.7142 122.2492 118.856 118.8948 127.9419 128.101 103.9571 111.2419 111.5772 111.3874 107.3299 107.2129 107.874 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 10 13 13 4 4 13 13 10 10 15 15 5 5 15 15 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 6 6 11 11 6 6 6 9 9 9 5 5 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 5 6 5 6 1 3 1 3 4 8 4 8 1 2 1 2 3 8 3 8 7 12 7 12 9 14 9 14 9 11 9 11 8 16 8 16 17 18 19 17 18 19 7 16 7 -0.0472 -179.7158 -180.0515 0.2798 -180.0108 0.0707 -0.0067 180.0748 0.0424 179.6917 180.1077 -0.243 180.0129 -0.0687 -0.0483 -180.1299 0.0028 -179.6971 179.7148 0.0149 179.821 -0.1606 0.1931 -179.7886 -179.6632 0.0361 -0.0541 179.6452 -0.357 178.5729 179.6249 -1.4453 0.3291 -179.5943 -178.6 1.4766 -94.6418 25.186 145.8062 84.279 -155.8933 -35.273 -0.1188 179.8045 -179.821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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140.09839999999997 AuxInfo=1/0/N:11,9,8,6,7,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s6;s5;s7s8;s1s2s3;s7;s6;s2;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.405287 0.000000 2.405267 2.232760 0.000000 3.552453 1.407177 2.275450 0.000000 3.552078 2.273119 1.408308 1.429009 0.000000 4.897521 2.569618 3.614865 1.404692 2.470911 0.000000 5.954337 3.797476 4.207529 2.429333 2.827866 1.421568 0.000000 4.900146 3.608214 2.575504 2.462397 1.403996 2.877682 2.486160 0.000000 5.933251 4.172675 3.787261 2.791975 2.413703 2.456014 1.422174 1.416971 0.000000 1.257621 1.418022 1.416221 2.334795 2.333398 3.715180 4.709074 3.715014 4.686191 0.000000 7.380957 5.112477 5.725453 3.828528 4.347777 2.551197 1.520299 3.870262 2.552550 6.154646 0.000000 5.322619 2.917867 4.457760 2.184009 3.469004 1.095821 2.188809 3.973499 3.452331 4.261146 2.763602 0.000000 2.726051 1.017130 3.205431 2.176614 3.263135 2.969789 4.344055 4.552555 4.955836 2.133974 5.485706 2.939411 0.000000 5.338926 4.458902 2.933884 3.464472 2.186746 3.972401 3.475212 1.094797 2.188847 4.271741 4.741000 5.068207 5.448562 0.000000 2.728384 3.206061 1.017099 3.265079 2.177307 4.559934 4.993890 2.979162 4.342275 2.133271 6.510400 5.448441 4.139401 2.962102 0.000000 6.956643 5.266947 4.718469 3.888177 3.406833 3.443144 2.174677 2.170434 1.096263 5.722783 2.741156 4.350855 6.049543 2.505931 5.140150 0.000000 7.846016 5.600128 6.203381 4.352084 4.846794 3.120127 2.181331 4.337642 3.047216 6.633593 1.107586 3.261800 5.948580 5.152295 6.968662 3.112910 0.000000 7.563878 5.200143 6.182526 4.081000 4.879036 2.694711 2.182980 4.645732 3.442991 6.393415 1.104237 2.481793 5.383853 5.595071 7.049297 3.760272 1.781771 0.000000 8.082950 5.904508 6.256627 4.567797 4.857840 3.408802 2.180875 4.127207 2.734283 6.839636 1.104589 3.729415 6.354392 4.831196 6.948964 2.532263 1.780715 1.785550 0.000000 3.2590537 0.6942841 0.5744416 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3232 LenP2D= 11716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.34D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -493.530251789522 -493.439244031026 0.091007758496 -493.702754001624 -0.263509970598 -493.743797464208 -0.041043462584 -493.774985414841 -0.031187950633 -493.780623473018 -0.005638058177 -493.781012708883 -0.000389235865 -493.781028481567 -0.000015772683 -493.781029846328 -0.000001364761 -493.781040315287 -0.000010468960 -493.781040329377 -0.000000014090 -493.781040434451 -0.000000105073 -493.781040478133 -0.000000043682 -493.781040484488 -0.000000006355 -493.781040484868 -0.000000000380 -493.781040484912 -0.000000000044 -493.781040484908 0.000000000004 -493.781040485 17 4.917749357630e+02 -2.289293274174e+03 7.345525386395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34273905e+00 1.15815262e-01 -2.09890735e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.069381905 -0.009297330 -0.000209464 -0.014277399 0.030614436 0.000064022 -0.024535064 -0.024730572 0.000181096 0.018450565 0.006104171 -0.000650598 0.015176663 -0.009781261 -0.000058686 0.002706450 -0.000111527 0.000153019 -0.005968401 -0.000267606 0.002056113 0.005627491 0.007011178 -0.000582455 -0.006747088 0.001332380 0.000234580 -0.052345519 0.005391485 0.000199839 -0.012064379 -0.004569667 -0.000613227 -0.001875836 -0.006383941 0.000317566 0.006093561 -0.007786133 -0.000001244 0.000568365 0.005633879 0.000079544 0.008356689 0.006432159 -0.000011799 -0.004214463 0.001936265 0.000363940 -0.003121891 -0.000671127 -0.003984960 0.000937356 -0.004039033 0.001027546 -0.002149003 0.003182244 0.001435170 0.069381905 0.014166362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.787804496512 -493.787816519810 -0.000012023298 -493.787811513835 0.000005005975 -493.787823124564 -0.000011610730 -493.787823361044 -0.000000236480 -493.787823402396 -0.000000041352 -493.787823411044 -0.000000008648 -493.787823411239 -0.000000000194 -493.787823411243 -0.000000000004 -493.787823411256 -0.000000000014 -493.787823411 10 4.914144127408e+02 -2.281286965515e+03 7.307289013519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.736474 -14.048073 -14.047792 -10.031458 -9.957879 -9.956406 -9.920153 -9.917351 -9.914066 -9.906872 -9.895910 -0.973920 -0.908704 -0.834716 -0.779089 -0.701905 -0.681812 -0.628208 -0.606735 -0.566636 -0.548661 -0.497335 -0.470277 -0.460482 -0.421118 -0.418164 -0.401841 -0.391759 -0.374616 -0.358976 -0.344400 -0.328878 -0.325482 -0.314494 -0.295596 -0.262034 -0.221923 -0.214394 -0.184297 -0.044862 -0.024759 0.012893 0.046379 0.076223 0.084765 0.096583 0.100770 0.126149 0.130266 0.136705 0.148606 0.159166 0.166723 0.171166 0.191966 0.201506 0.218415 0.228534 0.242182 0.249493 0.262163 0.275737 0.298783 0.305194 0.321119 0.327255 0.334312 0.341366 0.346073 0.374916 0.375684 0.385244 0.393464 0.400768 0.409405 0.414551 0.425094 0.442048 0.471391 0.490184 0.501527 0.522650 0.563525 0.568041 0.581555 0.603712 0.618234 0.632948 0.643944 0.714149 0.742142 0.765645 0.781938 0.795364 0.836708 0.851861 0.886321 0.902751 0.914889 0.946637 0.960553 0.974445 1.009704 1.064895 1.075946 1.086823 1.094101 1.169926 1.196608 1.257910 1.286326 1.392696 1.423002 1.478109 1.644032 22.276060 22.418735 22.532748 22.574842 22.614383 22.647346 22.688299 22.773509 31.463695 31.519731 41.542924 29.117961 22.044395 22.044459 15.958806 15.954503 15.954381 15.957129 15.955449 15.954732 15.955719 15.956204 2.142612 2.309510 2.068448 1.558601 1.621631 1.704435 1.561042 1.506958 1.680508 1.660903 1.315629 1.613121 1.662679 1.353096 1.203175 1.250013 1.438770 0.946924 2.336629 1.265386 1.477450 1.279369 1.390014 1.491150 1.515071 2.390191 1.368206 1.741948 1.556124 1.589563 2.279826 1.467155 1.304485 1.246540 1.270875 1.587853 1.343139 1.785634 1.308425 1.240016 1.385839 1.245057 1.022491 1.743628 1.557841 1.718431 1.409262 1.409008 1.357715 1.265093 1.264890 1.537679 1.300180 1.579068 2.094131 1.611233 1.819591 1.912987 1.979268 2.138723 1.866998 1.905261 2.199975 1.942972 1.657155 2.427203 1.618774 2.144189 1.825632 2.362619 2.889291 2.045324 1.920382 2.133234 2.604362 3.259017 2.386286 2.281848 2.370632 2.508342 2.430688 2.651125 2.857815 2.642773 3.104515 3.136764 2.768382 2.776888 2.969227 3.022222 2.883684 2.927759 2.677957 2.635049 2.651073 2.912132 2.586600 2.496339 2.588471 2.797465 3.410832 3.112180 4.119252 5.123628 57.408749 57.397525 57.412701 57.408344 57.400923 57.384087 57.396888 57.382591 80.070769 80.076175 105.846420 4.914144127408D+02 PT339S Sun Dec 3 21:57:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C H H H H H H H H -0.201827 -0.471671 -0.456768 0.291288 0.253000 -0.550392 0.531059 -0.338907 -0.392357 0.110467 -0.826399 0.246231 0.324898 0.236224 0.324127 0.234400 0.236117 0.223504 0.227004 0.00000 -9.95641 -9.92015 -9.91735 -9.91407 -9.90687 -9.89591 -0.97392 -0.90870 -0.83472 -0.77909 -0.70190 -0.68181 -0.62821 -0.60673 -0.56664 -0.54866 -0.49734 -0.47028 -0.46048 -0.42112 -0.41816 -0.40184 -0.39176 -0.37462 -0.35898 -0.34440 -0.32888 -0.32548 -0.31449 -0.29560 -0.26203 -0.22192 -0.21439 -0.18430 -0.04486 -0.02476 0.01289 0.04638 0.07622 0.08477 0.09658 0.10077 0.12615 0.13027 0.13670 0.14861 0.15917 0.16672 0.17117 0.19197 0.20151 0.21841 0.22853 0.24218 0.24949 0.26216 0.27574 0.29878 0.30519 0.32112 0.32725 0.33431 0.34137 0.34607 0.37492 0.37568 0.38524 0.39346 0.40077 0.40940 0.41455 0.42509 0.44205 0.47139 0.49018 0.50153 0.52265 0.56353 0.56804 0.58156 0.60371 0.61823 0.63295 0.64394 0.71415 0.74214 0.76565 0.78194 0.79536 0.83671 0.85186 0.88632 0.90275 0.91489 0.94664 0.96055 0.97445 1.00970 1.06490 1.07595 1.08682 1.09410 1.16993 1.19661 1.25791 1.28633 1.39270 1.42300 1.47811 1.64403 22.27606 22.41873 22.53275 22.57484 22.61438 22.64735 22.68830 22.77351 31.46369 31.51973 41.54292 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 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13252 0.85921 0.97473 0.84270 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C H H H H H H H H -0.242683 -0.452526 -0.440113 0.286132 0.251018 -0.525081 0.503055 -0.332499 -0.381021 0.103811 -0.811788 0.238413 0.329039 0.232243 0.328246 0.229773 0.235888 0.222492 0.225601 0.00000 -1.48402640e+00 1.30628371e-01 -1.56410639e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7720 0.3320 -0.0398 3.7868 -77.3566 -50.1570 -67.7702 3.9012 0.1959 0.0002 -12.2620 14.9376 -2.6756 3.9012 0.1959 0.0002 -90.7334 2.0381 -1.0963 17.4418 15.6836 -0.1029 8.5489 -0.9590 0.5973 -0.4570 -2246.0478 -386.0373 -77.1307 33.9561 2.7092 -13.6121 -2.1185 5.4167 0.7243 -355.3448 -338.6173 -102.5604 2.0051 -1.5122 -2.5275 0 -493.7878234 6.5E-9 1.28E-4 -9.1164772,11.1057186,-1.9892414,2.9004675,0.145636,0.0001789 C01 [X(C8H8N2O1)] -1.4840264 0.1306284 -0.0156411 @ 0.000093013 0.000017785 -0.000077166 0.000460694 -0.000213631 -0.000045197 0.000314876 0.000220821 -0.000076892 -0.000346590 0.000032015 -0.000026411 -0.000200383 0.000165160 0.000035083 -0.000017488 0.000007416 -0.000028922 0.000069728 0.000073322 -0.000027261 -0.000009039 -0.000152471 -0.000007309 -0.000072006 0.000010071 0.000070934 -0.000402289 -0.000067878 0.000224099 -0.000032783 0.000011042 0.000034524 0.000057651 0.000062394 -0.000004760 0.000026692 0.000065363 -0.000022935 0.000039824 -0.000021533 -0.000008534 0.000042063 -0.000107002 -0.000024392 0.000023004 -0.000042017 -0.000009746 0.000015301 -0.000035927 0.000033939 -0.000072317 0.000050812 0.000013232 0.000010049 -0.000075743 -0.000052286 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,7,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s6;s5;s7s8;s1s2s3;s7;s6;s2;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000223134 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,9,8,6,7,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s6;s5;s7s8;s1s2s3;s7;s6;s2;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12907.inp" -scrdir="/scratch/" chk=000223134-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 000223134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000456 0.000129 0.154544 0.039631 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.256008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.3558553164 126 296 126 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,7,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s6;s5;s7s8;s1s2s3;s7;s6;s2;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.405287 0.000000 2.405267 2.232761 0.000000 3.552452 1.407177 2.275450 0.000000 3.552077 2.273119 1.408307 1.429009 0.000000 4.897520 2.569617 3.614864 1.404691 2.470911 0.000000 5.954337 3.797476 4.207529 2.429333 2.827867 1.421568 0.000000 4.900146 3.608214 2.575504 2.462397 1.403997 2.877682 2.486160 0.000000 5.933251 4.172675 3.787261 2.791976 2.413703 2.456014 1.422173 1.416970 0.000000 1.257621 1.418022 1.416221 2.334794 2.333397 3.715179 4.709074 3.715014 4.686191 0.000000 7.380956 5.112476 5.725453 3.828528 4.347777 2.551198 1.520299 3.870261 2.552550 6.154646 0.000000 5.322618 2.917866 4.457760 2.184009 3.469004 1.095821 2.188810 3.973499 3.452331 4.261145 2.763602 0.000000 2.726051 1.017130 3.205432 2.176614 3.263135 2.969789 4.344055 4.552555 4.955836 2.133975 5.485706 2.939411 0.000000 5.338926 4.458902 2.933883 3.464473 2.186746 3.972401 3.475212 1.094798 2.188848 4.271741 4.741000 5.068207 5.448562 0.000000 2.728384 3.206062 1.017099 3.265079 2.177307 4.559934 4.993890 2.979162 4.342275 2.133271 6.510399 5.448441 4.139402 2.962101 0.000000 6.956642 5.266947 4.718469 3.888177 3.406833 3.443143 2.174676 2.170434 1.096263 5.722782 2.741155 4.350855 6.049543 2.505931 5.140150 0.000000 7.846016 5.600128 6.203381 4.352084 4.846794 3.120128 2.181331 4.337642 3.047215 6.633593 1.107585 3.261800 5.948579 5.152295 6.968661 3.112910 0.000000 7.563877 5.200143 6.182526 4.081000 4.879036 2.694711 2.182980 4.645731 3.442990 6.393414 1.104237 2.481793 5.383853 5.595071 7.049297 3.760271 1.781771 0.000000 8.082950 5.904508 6.256627 4.567797 4.857841 3.408803 2.180875 4.127207 2.734283 6.839635 1.104590 3.729415 6.354392 4.831196 6.948964 2.532263 1.780715 1.785550 0.000000 C8H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,7,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19O1NNC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s6;s5;s7s8;s1s2s3;s7;s6;s2;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.2590540 0.6942842 0.5744417 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= 3403 NPrTT= 17646 LenC2= 3232 LenP2D= 11716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.34D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -493.546359942316 -493.413139108355 0.133220833961 -493.702239978350 -0.289100869995 -493.755396607885 -0.053156629535 -493.780371582593 -0.024974974708 -493.787319634656 -0.006948052063 -493.787779611685 -0.000459977029 -493.787796602323 -0.000016990639 -493.787797941851 -0.000001339528 -493.787817839012 -0.000019897161 -493.787817837064 0.000000001948 -493.787817942111 -0.000000105047 -493.787817979586 -0.000000037475 -493.787817989551 -0.000000009965 -493.787817989889 -0.000000000337 -493.787817989913 -0.000000000025 -493.787817989908 0.000000000005 -493.787817990 17 4.914144141232e+02 -2.281287018465e+03 7.307289310357e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064938. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.66D-15 1.67D-09 XBig12= 4.00D+02 1.51D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 1.04D+02 2.01D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 4.60D-01 1.05D-01. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 2.42D-04 2.54D-03. 43 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 5.23D-08 5.06D-05. 8 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 1.32D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 1.23D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.679 3.310 100.081 0.358 -0.112 46.145 322.247 15.462 206.363 0.445 -0.114 68.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544S Sun Dec 3 22:00:08 2017 -18.73647 -14.04807 -14.04779 -10.03146 -9.95788 -9.95641 -9.92015 -9.91735 -9.91407 -9.90687 -9.89591 -0.97392 -0.90870 -0.83472 -0.77909 -0.70190 -0.68181 -0.62821 -0.60674 -0.56664 -0.54866 -0.49733 -0.47028 -0.46048 -0.42112 -0.41816 -0.40184 -0.39176 -0.37462 -0.35898 -0.34440 -0.32888 -0.32548 -0.31449 -0.29560 -0.26203 -0.22192 -0.21439 -0.18430 -0.04486 -0.02476 0.01289 0.04638 0.07622 0.08476 0.09658 0.10077 0.12615 0.13027 0.13671 0.14861 0.15917 0.16672 0.17117 0.19197 0.20151 0.21841 0.22854 0.24218 0.24950 0.26216 0.27574 0.29879 0.30518 0.32112 0.32726 0.33431 0.34137 0.34608 0.37492 0.37568 0.38524 0.39347 0.40077 0.40939 0.41455 0.42509 0.44205 0.47139 0.49019 0.50153 0.52265 0.56353 0.56804 0.58155 0.60371 0.61824 0.63295 0.64395 0.71415 0.74214 0.76564 0.78193 0.79537 0.83671 0.85186 0.88632 0.90274 0.91488 0.94663 0.96056 0.97445 1.00970 1.06490 1.07595 1.08682 1.09411 1.16992 1.19661 1.25791 1.28633 1.39269 1.42300 1.47811 1.64404 22.27606 22.41873 22.53275 22.57484 22.61438 22.64735 22.68830 22.77351 31.46369 31.51973 41.54292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C H H H H H H H H -0.242683 -0.452529 -0.440136 0.286151 0.251036 -0.525070 0.503056 -0.332514 -0.381025 0.103813 -0.811793 0.238411 0.329040 0.232243 0.328247 0.229771 0.235889 0.222491 0.225600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.242683 -0.123489 -0.111889 0.286151 0.251036 -0.286659 0.503056 -0.100271 -0.151254 0.103813 -0.127813 0.00000 1.48138040e+00 1.57540567e-01 1.86677919e-02 1.61679429e+02 3.31012917e+00 1.00080940e+02 3.57911825e-01 -1.11561773e-01 4.61453280e+01 -9.0883 -0.0006 -0.0006 0.0001 1.4798 6.8030 42.2288 108.0421 186.1115 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 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 41.9176 108.0408 186.1114 242.4797 270.5126 361.3523 364.7224 427.4417 439.6684 525.8923 529.3014 570.3887 581.5181 597.8292 689.1905 708.3020 749.0625 757.9969 805.4671 846.4743 869.0974 932.1085 937.7250 961.5225 1001.7827 1046.1189 1124.9495 1154.0658 1187.3806 1241.3896 1268.7024 1284.8244 1326.6692 1334.5938 1398.4707 1412.1948 1471.3892 1473.2695 1482.9329 1501.6534 1619.0223 1645.9233 1700.3210 2973.5476 3054.2840 3082.9560 3130.0187 3138.3618 3157.5539 3622.8553 3624.5034 1.0242 5.6448 4.5769 4.1142 4.4304 3.7410 5.4330 3.0929 6.1876 4.5021 1.1983 1.0416 5.6020 3.3625 7.3608 11.5365 4.0122 5.4825 1.3622 3.9018 1.4158 1.3446 3.2066 3.8067 1.5019 1.5260 2.1282 1.8927 1.8805 1.4674 1.7990 3.9351 1.9002 2.8104 1.2245 2.8760 1.6086 1.0747 2.2855 2.9421 6.8843 7.6552 7.8655 1.0386 1.0952 1.0996 1.0883 1.0924 1.0966 1.0796 1.0821 0.0011 0.0388 0.0934 0.1425 0.1910 0.2878 0.4258 0.3329 0.7047 0.7336 0.1978 0.1997 1.1161 0.7080 2.0599 3.4100 1.3264 1.8560 0.5207 1.6472 0.6301 0.6883 1.6613 2.0736 0.8880 0.9839 1.5868 1.4852 1.5621 1.3323 1.7061 3.8273 1.9705 2.9493 1.4110 3.3793 2.0519 1.3744 2.9612 3.9088 10.6320 12.2187 13.3980 5.4107 6.0195 6.1578 6.2820 6.3393 6.4418 8.3485 8.3759 0.6190 0.0133 0.8057 0.3973 1.6034 3.4287 0.6190 2.8241 1.5929 10.4262 2.6818 258.6882 5.1693 13.3152 13.4630 16.6364 0.0397 1.6975 61.8595 0.9763 12.9470 1.6716 0.0926 29.6980 8.1479 18.1456 2.3721 6.2519 48.0404 8.2631 3.0736 37.7886 24.3180 57.9350 7.9531 4.6013 4.6907 16.1805 57.5799 67.4175 7.5693 9.9684 851.4216 42.9646 23.5551 18.9443 12.0952 12.5782 12.1042 111.1745 20.4080 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.03 0.22 0.55 -0.07 -0.09 -0.21 0.50 -0.11 -0.30 -0.49 0.00 0.00 0.34 0.00 0.00 -0.21 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 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