Gaussian 09 GINC-KIMIK2033 CBGUSER 000035456 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:8,6,7,4,9,5,3,2,1/E:(2,3)/CRV:1.3,5.2,6.3,9.1/rA:20N1CCCC3CCC3C2HHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s2;s5;s1s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21501.inp" -scrdir="/scratch/" chk=000035456.chk nprocshared=4 mem=7GB #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 000035456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 3 5 6 7 4 9 10 5 11 12 8 13 14 15 16 17 18 19 20 1.1603 1.5436 1.5128 1.5128 1.5152 1.5435 1.4882 1.1009 1.5128 1.0961 1.0947 1.3336 1.0964 1.096 1.0967 1.0961 1.0965 1.0962 1.0834 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 5 5 11 2 2 4 2 2 2 13 13 14 2 2 2 16 16 17 5 5 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 6 7 6 7 7 4 9 10 9 10 10 5 11 12 11 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 84.3004 116.7897 114.0486 115.2866 113.9286 110.4315 91.2098 115.2807 113.575 113.1846 111.8417 110.5426 84.303 116.2261 114.1821 115.2396 116.9229 108.5746 93.6155 133.1893 133.1939 112.5192 111.5018 111.0132 107.6501 106.7513 107.1196 110.8867 112.1821 111.5252 107.1157 107.5296 107.3575 120.5413 120.2445 119.214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 1 1 9 9 3 3 13 13 -1 -2 179.6483 estimate D2E/DX2|estimate D2E/DX2 180.3158 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 2 2 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 4 9 10 4 9 10 4 9 10 4 8 4 8 4 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 5 11 12 5 11 12 5 11 12 2 8 2 8 2 8 19 20 19 20 -19.0261 -135.4792 95.5075 96.4725 -19.9806 -148.9938 -132.718 110.8289 -18.1843 19.4636 -160.9214 -97.5246 82.0904 133.2768 -47.1081 -48.5499 72.5221 -168.1207 48.0814 169.1534 -71.4894 178.9767 -59.9513 59.4058 -71.7496 47.9707 168.4447 -166.2827 -46.5624 73.9115 62.1128 -178.1669 -57.6929 19.026 -96.3497 136.0274 137.302 21.9263 -105.6966 -97.0422 147.5821 19.9593 -19.4646 160.9204 96.8918 -82.7232 -133.7355 46.6495 0.1219 -179.7426 179.5949 -0.2696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 2926 NPrTT= 14757 LenC2= 2863 LenP2D= 10669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.69D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.00550 0.00586 0.01272 0.02756 0.02975 0.03016 0.03270 0.04453 0.05016 0.05153 0.05605 0.05625 0.05750 0.05799 0.05891 0.06039 0.07028 0.07506 0.07744 0.08191 0.08933 0.09896 0.11766 0.15155 0.15824 0.16000 0.16001 0.16003 0.16018 0.16024 0.16297 0.19830 0.22411 0.24873 0.26330 0.29264 0.29875 0.30769 0.31308 0.33643 0.34031 0.34059 0.34071 0.34094 0.34109 0.34122 0.34174 0.34552 0.35174 0.35583 0.35894 0.59661 1.20603 RFO step: Lambda=-1.21120123D-06. 1 2 0.00100142 0.00000068 0.00000069 0.00000040 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 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.25757 3.03600 2.92616 2.92109 2.90677 2.98896 2.76053 2.08877 2.89508 2.08751 2.08235 2.54836 2.08697 2.08890 2.08786 2.08982 2.08748 2.08944 2.07210 2.07156 1.51328 1.97701 1.99992 1.96168 2.03268 1.94436 1.55602 2.06997 1.91782 2.05966 1.93123 1.90538 1.53860 1.96232 2.01981 1.98212 2.04533 1.89718 1.62625 2.32051 2.33279 1.95185 1.93355 1.91541 1.88377 1.88387 1.89370 1.93220 1.94531 1.92698 1.89419 1.88121 1.88194 2.12287 2.12383 2.03648 3.12115 3.14253 -0.21558 -2.34131 1.73393 1.75658 -0.36915 -2.57709 -2.26949 1.88796 -0.31997 0.22301 -2.83372 -1.76405 1.46239 2.24594 -0.81080 -0.86090 1.24139 -2.95104 0.81968 2.92198 -1.27045 3.13719 -1.04371 1.04705 -1.23325 0.87694 2.96814 -2.96186 -0.85166 1.23953 1.03998 -3.13301 -1.04182 0.21768 -1.78599 2.30280 2.35228 0.34861 -1.84578 -1.71915 2.56036 0.36597 -0.22632 2.82943 1.75871 -1.46872 -2.28835 0.76740 -0.05575 3.08923 -3.08011 0.06487 0.00035 0.00019 0.00019 -0.00016 0.00018 0.00014 0.00021 -0.00017 0.00017 -0.00010 0.00017 0.00023 0.00008 0.00004 0.00005 0.00013 0.00009 0.00008 0.00008 0.00007 -0.00001 -0.00010 0.00010 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00004 -0.00006 0.00003 0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00010 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00013 0.00002 0.00005 -0.00008 -0.00009 -0.00004 -0.00004 -0.00001 0.00005 0.00009 -0.00003 0.00006 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00004 -0.00006 -0.00004 0.00005 0.00007 0.00005 0.00007 0.00002 0.00004 0.00002 -0.00005 -0.00003 -0.00005 -0.00002 0.00000 -0.00002 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00004 -0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00006 0.00001 0.00011 -0.00007 0.00014 0.00006 0.00003 0.00004 -0.00020 0.00004 0.00009 0.00006 0.00002 -0.00003 0.00002 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00008 -0.00005 -0.00001 -0.00008 0.00005 0.00002 0.00008 0.00007 -0.00008 0.00006 -0.00001 -0.00010 0.00006 -0.00025 0.00013 -0.00018 0.00013 0.00007 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00005 -0.00006 -0.00013 0.00010 0.00006 0.00009 0.00000 0.00000 0.00000 0.00020 -0.00010 0.00048 0.00034 0.00049 0.00041 0.00027 0.00043 0.00038 0.00024 0.00039 -0.00050 -0.00028 -0.00046 -0.00025 -0.00046 -0.00024 0.00017 0.00012 0.00015 0.00021 0.00016 0.00018 0.00022 0.00017 0.00020 0.00017 0.00021 0.00020 0.00004 0.00008 0.00008 0.00010 0.00014 0.00013 -0.00048 -0.00027 -0.00027 -0.00033 -0.00012 -0.00012 -0.00042 -0.00021 -0.00021 0.00051 0.00029 0.00024 0.00002 0.00029 0.00007 -0.00029 -0.00005 0.00001 0.00024 0.00013 0.00098 0.00022 -0.00034 0.00036 0.00040 0.00059 -0.00042 0.00021 -0.00029 0.00038 0.00038 0.00016 0.00003 0.00009 0.00025 0.00018 0.00017 0.00016 0.00013 -0.00006 -0.00111 0.00077 -0.00015 0.00058 -0.00007 -0.00019 -0.00016 -0.00019 0.00050 -0.00056 0.00042 0.00013 0.00011 0.00000 0.00041 -0.00010 -0.00042 0.00012 -0.00027 0.00005 0.00048 -0.00011 -0.00026 0.00006 -0.00015 -0.00003 0.00069 0.00016 0.00042 -0.00050 -0.00045 -0.00039 -0.00014 0.00005 0.00009 0.00090 -0.00045 0.00002 -0.00040 -0.00068 -0.00030 -0.00073 -0.00100 -0.00073 -0.00116 -0.00143 -0.00001 0.00111 0.00124 0.00236 0.00094 0.00206 -0.00169 -0.00136 -0.00163 -0.00234 -0.00201 -0.00228 -0.00172 -0.00139 -0.00166 -0.00063 -0.00068 -0.00078 -0.00132 -0.00137 -0.00147 -0.00157 -0.00162 -0.00173 -0.00002 -0.00055 -0.00006 -0.00017 -0.00069 -0.00021 0.00033 -0.00020 0.00029 -0.00003 -0.00119 0.00022 -0.00094 -0.00009 -0.00125 0.00041 -0.00097 0.00196 0.00058 0.00024 0.00091 0.00037 -0.00028 0.00039 0.00044 0.00039 -0.00039 0.00030 -0.00023 0.00040 0.00035 0.00018 0.00007 0.00012 0.00028 0.00021 0.00020 0.00019 0.00016 0.00002 -0.00116 0.00076 -0.00024 0.00063 -0.00005 -0.00011 -0.00009 -0.00028 0.00056 -0.00057 0.00032 0.00020 -0.00013 0.00014 0.00023 0.00003 -0.00035 0.00011 -0.00025 0.00002 0.00046 -0.00012 -0.00028 0.00004 -0.00012 0.00001 0.00064 0.00010 0.00030 -0.00040 -0.00039 -0.00029 -0.00013 0.00004 0.00009 0.00110 -0.00055 0.00050 -0.00007 -0.00019 0.00011 -0.00045 -0.00057 -0.00035 -0.00092 -0.00104 -0.00051 0.00083 0.00077 0.00211 0.00048 0.00182 -0.00152 -0.00124 -0.00148 -0.00214 -0.00186 -0.00210 -0.00150 -0.00122 -0.00147 -0.00046 -0.00047 -0.00058 -0.00127 -0.00128 -0.00139 -0.00148 -0.00148 -0.00159 -0.00050 -0.00082 -0.00033 -0.00049 -0.00081 -0.00032 -0.00009 -0.00041 0.00009 0.00048 -0.00090 0.00046 -0.00092 0.00021 -0.00117 0.00011 -0.00103 0.00197 0.00083 2.25781 3.03691 2.92653 2.92082 2.90716 2.98940 2.76092 2.08839 2.89538 2.08728 2.08275 2.54871 2.08715 2.08897 2.08799 2.09010 2.08769 2.08964 2.07229 2.07172 1.51330 1.97585 2.00068 1.96144 2.03332 1.94431 1.55590 2.06988 1.91754 2.06022 1.93066 1.90570 1.53880 1.96219 2.01995 1.98236 2.04536 1.89683 1.62636 2.32026 2.33281 1.95232 1.93343 1.91513 1.88381 1.88375 1.89371 1.93284 1.94541 1.92728 1.89379 1.88082 1.88165 2.12274 2.12387 2.03657 3.12225 3.14199 -0.21509 -2.34138 1.73375 1.75669 -0.36960 -2.57766 -2.26985 1.88705 -0.32101 0.22251 -2.83289 -1.76328 1.46451 2.24642 -0.80898 -0.86242 1.24015 -2.95252 0.81755 2.92012 -1.27255 3.13568 -1.04493 1.04558 -1.23372 0.87647 2.96756 -2.96314 -0.85295 1.23814 1.03850 -3.13450 -1.04341 0.21718 -1.78681 2.30247 2.35179 0.34779 -1.84611 -1.71924 2.55995 0.36605 -0.22584 2.82853 1.75917 -1.46964 -2.28814 0.76623 -0.05564 3.08820 -3.07814 0.06570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000078 0.003364 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406004e-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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 3 5 6 7 4 9 10 5 11 12 8 13 14 15 16 17 18 19 20 1.1947 1.6066 1.5485 1.5458 1.5382 1.5817 1.4608 1.1053 1.532 1.1047 1.1019 1.3485 1.1044 1.1054 1.1049 1.1059 1.1046 1.1057 1.0965 1.0962 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 A34 A35 A36 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 5 5 11 2 2 4 2 2 2 13 13 14 2 2 2 16 16 17 5 5 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 5 6 7 6 7 7 4 9 10 9 10 10 5 11 12 11 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 86.7044 113.2745 114.5871 112.3959 116.4642 111.4037 89.1531 118.6004 109.8827 118.0096 110.6515 109.1701 88.1554 112.4329 115.7267 113.5672 117.1888 108.7003 93.1772 132.9553 133.6589 111.833 110.7841 109.7447 107.9318 107.9377 108.5011 110.707 111.4582 110.4077 108.5293 107.7852 107.8275 121.6316 121.6865 116.6817 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A37 1 9 3 13 -1 178.8287 -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 D46 D47 D48 D49 D50 D51 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 9 9 9 10 10 10 3 3 11 11 12 12 2 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 4 9 10 4 9 10 4 9 10 4 8 4 8 4 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 5 11 12 5 11 12 5 11 12 2 8 2 8 2 8 19 20 19 -12.352 -134.1473 99.3471 100.6445 -21.1508 -147.6564 -130.0324 108.1724 -18.3332 12.7778 -162.3605 -101.0727 83.7891 128.683 -46.4553 -49.3261 71.1264 -169.0822 46.9644 167.4169 -72.7916 179.7475 -59.8 59.9915 -70.6602 50.2452 170.0616 -169.7021 -48.7967 71.0198 59.5862 -179.5084 -59.6919 12.4724 -102.3297 131.9409 134.7758 19.9737 -105.7557 -98.5001 146.6978 20.9685 -12.9674 162.1142 100.7668 -84.1517 -131.1127 43.9688 -3.1943 176.9997 -176.4772 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,6,7,4,9,5,3,2,1/E:(2,3)/CRV:1.3,5.2,6.3,9.1/rA:20N1CCCC3CCC3C2HHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s2;s5;s1s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.588876 0.000000 2.648405 1.543570 0.000000 3.548552 2.205801 1.543485 0.000000 4.414728 1.512764 2.051160 1.512771 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2.189062 2.991884 4.192629 3.560049 2.801908 1.105885 4.373295 3.627372 2.940305 4.933220 4.874637 3.821061 2.606771 3.150632 0.000000 5.121782 2.197607 2.843642 3.569150 2.833767 3.517000 1.104646 3.391599 4.039725 2.476300 4.559896 3.934961 4.377846 3.825763 3.805382 1.794340 0.000000 5.575360 2.185108 3.593065 4.185419 2.982109 2.798084 1.105686 3.260387 4.604799 3.729408 4.934018 4.863486 3.814559 3.157564 2.586838 1.786758 1.786238 0.000000 6.511654 2.986002 4.170302 3.612967 2.138195 3.618052 3.239509 1.096509 5.428695 4.561128 4.166152 4.085678 4.015903 4.599981 3.251082 4.300084 3.410387 2.829800 0.000000 6.504322 3.625381 4.169874 2.987882 2.138518 4.427626 4.335837 1.096223 5.422267 4.564887 3.396758 3.091189 4.442413 5.482026 4.404555 5.406101 4.278483 4.323401 1.866421 0.000000 2.5698667 1.2492682 1.0512843 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= 112 112 112 112 112 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 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= 2926 NPrTT= 14757 LenC2= 2856 LenP2D= 10600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.64D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.414566374935 -365.460560927911 -0.045994552976 -365.551403248082 -0.090842320170 -365.142897736988 0.408505511093 -365.571282389075 -0.428384652086 -365.615230231622 -0.043947842547 -365.615950036326 -0.000719804704 -365.616049623974 -0.000099587648 -365.616057911703 -0.000008287729 -365.616153456769 -0.000095545066 -365.616153602759 -0.000000145990 -365.616153516273 0.000000086486 -365.616153630766 -0.000000114494 -365.616153634780 -0.000000004013 -365.616153635036 -0.000000000257 -365.616153635055 -0.000000000018 -365.616153635060 -0.000000000005 -365.616153635 17 3.642480400444e+02 -1.705371869767e+03 5.471020000630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21057839. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45898925e+00 -1.32501826e-02 -3.66388034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.071169638 0.006154256 0.026559693 -0.017678955 0.011984016 -0.016676851 0.060118314 -0.002020820 0.009511776 -0.010603207 -0.012401915 -0.013141954 -0.012423228 -0.009972158 0.026259668 0.004376743 0.000163936 0.012729161 -0.001121390 0.009241688 -0.008501992 -0.006078707 -0.000924210 -0.001006645 -0.074958141 -0.005044198 -0.038570209 0.000068319 0.001839201 -0.000492671 0.003239871 0.002317676 0.003898834 -0.001666420 -0.005739023 -0.001100985 0.002752655 -0.003971528 0.003450315 0.005294913 0.003092054 -0.001986866 -0.005877028 0.001573120 0.000304997 0.004782881 0.005705603 -0.000623526 -0.002100023 -0.003497783 -0.004204750 -0.004475549 0.002770735 0.003062479 -0.008101994 0.004910009 0.000216624 -0.006718692 -0.006180659 0.000312900 0.074958141 0.018088009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.629122831971 -365.629160382735 -0.000037550764 -365.629142982387 0.000017400348 -365.629163264746 -0.000020282359 -365.629163967375 -0.000000702630 -365.629163992435 -0.000000025060 -365.629164000979 -0.000000008543 -365.629164001137 -0.000000000159 -365.629164001146 -0.000000000009 -365.629164001151 -0.000000000005 -365.629164001 10 3.636349596325e+02 -1.689058670675e+03 5.393341527308e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21056271. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -14.011399 -9.950655 -9.945423 -9.939782 -9.922830 -9.922492 -9.898968 -9.897824 -9.895169 -0.835995 -0.804365 -0.692760 -0.682403 -0.630455 -0.608262 -0.560817 -0.469077 -0.457619 -0.437629 -0.423771 -0.386562 -0.372872 -0.368346 -0.361707 -0.345082 -0.344243 -0.318979 -0.315886 -0.295960 -0.284119 -0.275582 -0.269520 -0.230272 -0.036138 -0.021985 -0.011983 0.058706 0.083856 0.099169 0.105508 0.108980 0.116460 0.122440 0.127069 0.140922 0.148835 0.165215 0.168054 0.173404 0.179120 0.187586 0.204947 0.211809 0.227593 0.237954 0.247291 0.254742 0.276230 0.295565 0.300246 0.315454 0.333386 0.342695 0.357185 0.368671 0.383892 0.386883 0.405125 0.416876 0.436062 0.445988 0.470715 0.485502 0.502710 0.506959 0.560845 0.579140 0.605533 0.623591 0.636854 0.672693 0.673623 0.748365 0.809128 0.869691 0.904376 0.917534 0.948023 0.969347 1.018960 1.049200 1.077141 1.084241 1.109216 1.128030 1.170330 1.177725 1.197480 1.207008 1.271193 1.286086 1.367806 1.455775 22.376489 22.477368 22.573081 22.604182 22.633698 22.666452 22.679683 22.716062 31.492892 22.047888 15.957317 15.948859 15.959180 15.955981 15.956544 15.955333 15.956265 15.956274 2.111181 1.494598 1.398197 1.574203 1.340338 1.541417 1.338976 1.219329 1.317525 1.125829 0.978130 1.017992 1.063383 1.094553 1.085516 1.225848 1.196868 1.360525 1.240780 1.862058 1.427446 1.447486 1.492842 1.168820 1.349284 1.767550 1.723151 1.231933 1.061947 1.158688 1.207841 1.167218 1.184045 1.397941 1.210391 1.388450 1.405751 0.957016 0.852438 1.152517 0.997257 1.192426 1.099427 1.083677 1.239443 1.643782 1.416282 1.460592 1.330391 1.463028 1.366529 1.431124 1.474795 1.650502 1.718457 1.798307 1.607045 2.304972 2.615765 2.226668 1.841062 1.829605 1.948296 1.437188 1.644241 1.881516 2.270349 1.953763 2.058221 1.814973 1.916294 1.884409 2.097791 2.781653 3.198872 3.854141 3.079664 3.074278 3.185500 3.309985 3.037024 2.793720 2.638342 2.658118 2.702544 2.643182 2.747857 2.692006 2.671259 2.576472 3.255879 2.899560 3.350538 3.157655 57.416709 57.406401 57.401232 57.400964 57.395616 57.396758 57.391390 57.385349 80.060615 3.636349596325D+02 PT601.300S Fri May 5 14:46:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.000049 0.213509 -0.223655 -0.621312 0.463625 -0.738880 -0.741423 -0.773842 -0.200447 0.283874 0.258125 0.253135 0.235841 0.233627 0.222777 0.224867 0.223223 0.219717 0.232061 0.235227 0.00000 -9.92249 -9.89897 -9.89782 -9.89517 -0.83599 -0.80437 -0.69276 -0.68240 -0.63046 -0.60826 -0.56082 -0.46908 -0.45762 -0.43763 -0.42377 -0.38656 -0.37287 -0.36835 -0.36171 -0.34508 -0.34424 -0.31898 -0.31589 -0.29596 -0.28412 -0.27558 -0.26952 -0.23027 -0.03614 -0.02199 -0.01198 0.05871 0.08386 0.09917 0.10551 0.10898 0.11646 0.12244 0.12707 0.14092 0.14883 0.16522 0.16805 0.17340 0.17912 0.18759 0.20495 0.21181 0.22759 0.23795 0.24729 0.25474 0.27623 0.29557 0.30025 0.31545 0.33339 0.34270 0.35719 0.36867 0.38389 0.38688 0.40512 0.41688 0.43606 0.44599 0.47071 0.48550 0.50271 0.50696 0.56085 0.57914 0.60553 0.62359 0.63685 0.67269 0.67362 0.74836 0.80913 0.86969 0.90438 0.91753 0.94802 0.96935 1.01896 1.04920 1.07714 1.08424 1.10922 1.12803 1.17033 1.17772 1.19748 1.20701 1.27119 1.28609 1.36781 1.45577 22.37649 22.47737 22.57308 22.60418 22.63370 22.66645 22.67968 22.71606 31.49289 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 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 -14.01140 -9.95065 -9.94542 -9.93978 -9.92283 -9.92249 -9.89897 -9.89782 -9.89517 -0.83599 -0.80437 -0.69276 -0.68240 -0.63046 -0.60826 -0.56082 -0.46908 -0.45762 -0.43763 -0.42377 -0.38656 -0.37287 -0.36835 -0.36171 -0.34508 -0.34424 -0.31898 -0.31589 -0.29596 -0.28412 -0.27558 -0.26952 -0.23027 -0.03614 -0.02199 -0.01198 0.05871 0.08386 0.09917 0.10551 0.10898 0.11646 0.12244 0.12707 0.14092 0.14883 0.16522 0.16805 0.17340 0.17912 0.18759 0.20495 0.21181 0.22759 0.23795 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-0.11752 0.15999 -0.21579 0.00786 -1.31444 0.33348 0.23870 0.24281 -0.20709 -0.02378 0.05279 -0.25808 -0.20625 0.40197 0.83223 -0.68259 -1.49082 2.99662 1.21973 1.55491 -0.34050 -0.09535 -0.04258 0.02142 0.10880 -0.07281 -0.00413 -0.02826 0.08528 0.00935 0.00099 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 20 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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|20 H 1S|2S 1.16043 0.82963 0.95191 0.75409 1.03701 0.82191 0.85156 0.17053 0.22956 0.21874 1.17445 0.81388 0.73244 0.53729 0.81729 0.86276 0.86534 0.08381 -0.03680 -0.01802 1.17433 0.81405 0.72795 0.59971 0.82697 0.87445 0.93000 0.03846 0.05760 0.14381 1.17431 0.81417 0.72852 0.68081 0.84846 0.88519 0.92219 0.15583 0.13818 0.25738 1.17453 0.81397 0.75999 0.36030 0.92341 0.85571 0.75367 -0.10934 -0.17382 0.16970 1.17425 0.81427 0.72533 0.71085 0.92528 0.91250 0.87072 0.20707 0.22035 0.15086 1.17425 0.81428 0.72633 0.70645 0.91847 0.89551 0.89663 0.21876 0.18362 0.19199 1.17437 0.81421 0.74194 0.64187 0.93049 0.93421 0.77325 0.15315 0.29816 0.29706 1.17466 0.81373 0.79034 0.33060 0.93331 0.77981 0.79177 0.13046 0.22632 0.21667 0.50898 0.22477 0.50739 0.24448 0.51149 0.23695 0.51067 0.25757 0.50878 0.26176 0.50960 0.27247 0.50875 0.26788 0.51094 0.26853 0.50923 0.27237 0.51153 0.26299 0.51130 0.25913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.025365 0.167556 -0.187326 -0.605045 0.471885 -0.711498 -0.726297 -0.758685 -0.187667 0.266246 0.248129 0.251567 0.231757 0.229459 0.217930 0.223363 0.220534 0.218399 0.225480 0.229577 0.00000 -1.49872329e+00 -1.42196909e-02 -4.05438204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8094 -0.0361 -1.0305 3.9465 -69.5545 -50.9535 -54.0728 -0.2721 -2.1778 0.4797 -11.3609 7.2401 4.1208 -0.2721 -2.1778 0.4797 -52.4857 -12.0111 -6.7766 0.6058 0.2533 -4.9776 7.7564 -3.2562 -0.4069 -0.8343 -1166.6527 -447.3447 -241.1618 4.1144 -30.7892 9.6861 4.3272 3.8744 4.1915 -228.7019 -217.4873 -117.4126 1.7918 -2.0276 -4.0175 0 -365.629164 2.984E-9 1.123E-4 -8.4465544,5.3828465,3.0637079,-0.2023104,-1.6191523,0.3566821 C01 [X(C8H11N1)] -1.4987233 -0.0142197 -0.4054382 @ 0.000347217 0.000044554 0.000080626 -0.000199575 0.000261771 -0.000095194 0.000221539 -0.000052797 -0.000124182 0.000010499 -0.000066231 0.000007518 0.000083593 -0.000060121 0.000272858 0.000077112 -0.000190075 -0.000220002 0.000013169 0.000011746 0.000186315 -0.000206611 -0.000033976 0.000024570 -0.000167542 0.000034107 0.000025305 -0.000062005 -0.000032208 0.000165140 -0.000007137 0.000022930 -0.000102709 -0.000009678 -0.000168480 -0.000071523 0.000010005 -0.000015431 0.000103813 0.000029859 0.000015800 -0.000006900 -0.000054943 0.000021044 0.000007176 0.000020492 0.000140298 -0.000078843 -0.000016907 0.000001016 -0.000101829 -0.000069824 0.000068640 -0.000015560 -0.000020267 0.000076427 -0.000043029 0.000001003 -0.000079013 -0.000013551 110.09230000000001 AuxInfo=1/0/N:8,6,7,4,9,5,3,2,1/E:(2,3)/CRV:1.3,5.2,6.3,9.1/rA:20N1CCCC3CCC3C2HHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s2;s5;s1s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035456 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:8,6,7,4,9,5,3,2,1/E:(2,3)/CRV:1.3,5.2,6.3,9.1/rA:20N1CCCC3CCC3C2HHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s2;s5;s1s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22013.inp" -scrdir="/scratch/" chk=000035456-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 000035456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000347 0.000116 0.011343 0.003512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.152235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 420.4603975668 112 260 112 33 33 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 0 110.09230000000001 AuxInfo=1/0/N:8,6,7,4,9,5,3,2,1/E:(2,3)/CRV:1.3,5.2,6.3,9.1/rA:20N1CCCC3CCC3C2HHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s2;s5;s1s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.695841 0.000000 2.655326 1.606583 0.000000 3.670811 2.237797 1.581691 0.000000 4.534073 1.548457 2.166288 1.532010 0.000000 3.650758 1.545775 2.633079 3.187603 2.571199 0.000000 4.665338 1.538197 2.646432 3.499437 2.624242 2.547724 0.000000 5.869420 2.657463 3.493515 2.649177 1.348535 3.471692 3.307305 0.000000 1.194656 2.638558 1.460808 2.608804 3.422150 2.961616 3.660405 4.769539 0.000000 3.201313 2.238471 1.105330 2.226361 2.752723 3.509410 2.674737 3.933206 2.101464 0.000000 3.542803 2.870888 2.248448 1.104662 2.218248 3.330527 4.318829 3.195743 2.731789 3.099106 0.000000 4.324163 3.137525 2.286729 1.101933 2.259213 4.256281 4.149592 3.055508 3.299215 2.477796 1.793068 0.000000 3.423685 2.208807 2.823439 3.029576 2.753515 1.104375 3.518192 3.668053 2.892033 3.873801 2.797552 4.129575 0.000000 3.333311 2.196357 2.979750 3.929546 3.520869 1.105398 2.806574 4.502568 2.901914 3.731577 4.073941 4.967059 1.786971 0.000000 4.743861 2.182669 3.577080 3.914690 2.923218 1.104851 2.791942 3.417213 4.059421 4.371167 4.072892 4.946788 1.786595 1.793793 0.000000 4.443791 2.189062 2.991884 4.192629 3.560049 2.801908 1.105885 4.373295 3.627371 2.940304 4.933221 4.874637 3.821061 2.606771 3.150632 0.000000 5.121782 2.197608 2.843642 3.569150 2.833767 3.517000 1.104646 3.391599 4.039725 2.476300 4.559897 3.934961 4.377846 3.825763 3.805382 1.794340 0.000000 5.575360 2.185108 3.593065 4.185420 2.982109 2.798084 1.105686 3.260386 4.604798 3.729408 4.934018 4.863485 3.814559 3.157564 2.586837 1.786759 1.786238 0.000000 6.511654 2.986001 4.170302 3.612968 2.138195 3.618052 3.239508 1.096509 5.428695 4.561128 4.166153 4.085677 4.015902 4.599980 3.251082 4.300084 3.410387 2.829799 0.000000 6.504322 3.625381 4.169874 2.987882 2.138518 4.427626 4.335836 1.096223 5.422267 4.564887 3.396759 3.091188 4.442412 5.482026 4.404555 5.406102 4.278484 4.323401 1.866422 0.000000 C8H11N 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 0 110.09230000000001 AuxInfo=1/0/N:8,6,7,4,9,5,3,2,1/E:(2,3)/CRV:1.3,5.2,6.3,9.1/rA:20N1CCCC3CCC3C2HHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s2;s5;s1s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.5698671 1.2492683 1.0512844 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= 2926 NPrTT= 14757 LenC2= 2856 LenP2D= 10600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.64D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.443648592445 -365.481063426701 -0.037414834256 -365.546790569680 -0.065727142979 -365.274005956699 0.272784612981 -365.606953602901 -0.332947646202 -365.628995267392 -0.022041664491 -365.629100778765 -0.000105511374 -365.629140886030 -0.000040107265 -365.629153684341 -0.000012798311 -365.629168056523 -0.000014372182 -365.629168186231 -0.000000129708 -365.629168106047 0.000000080184 -365.629168212452 -0.000000106405 -365.629168219793 -0.000000007341 -365.629168219822 -0.000000000029 -365.629168219832 -0.000000000010 -365.629168219832 0.000000000000 -365.629168220 17 3.636349385819e+02 -1.689058641914e+03 5.393341375460e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21056459. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21055665. 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= 6328 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= 4.14D-15 1.59D-09 XBig12= 1.78D+02 7.80D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.14D-15 1.59D-09 XBig12= 1.09D+02 2.47D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 8.44D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 5.33D-04 3.29D-03. 27 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 2.98D-08 4.38D-05. 4 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 2.46D-12 1.72D-07. 1 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 5.67D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 272 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.628 3.489 79.032 1.387 0.465 66.109 213.712 8.804 119.638 8.957 2.011 106.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT515.200S Fri May 5 14:49:14 2017 -14.01140 -9.95066 -9.94542 -9.93978 -9.92283 -9.92249 -9.89897 -9.89782 -9.89517 -0.83600 -0.80437 -0.69276 -0.68240 -0.63045 -0.60826 -0.56082 -0.46908 -0.45762 -0.43763 -0.42377 -0.38656 -0.37287 -0.36835 -0.36171 -0.34508 -0.34424 -0.31898 -0.31589 -0.29596 -0.28412 -0.27558 -0.26952 -0.23027 -0.03614 -0.02199 -0.01198 0.05871 0.08386 0.09917 0.10551 0.10898 0.11646 0.12244 0.12707 0.14092 0.14883 0.16522 0.16805 0.17340 0.17912 0.18758 0.20495 0.21181 0.22759 0.23795 0.24729 0.25474 0.27623 0.29556 0.30024 0.31545 0.33338 0.34270 0.35718 0.36867 0.38389 0.38688 0.40512 0.41687 0.43606 0.44598 0.47071 0.48550 0.50271 0.50696 0.56085 0.57914 0.60553 0.62359 0.63685 0.67269 0.67361 0.74836 0.80913 0.86969 0.90437 0.91754 0.94802 0.96935 1.01896 1.04920 1.07714 1.08424 1.10922 1.12803 1.17033 1.17772 1.19748 1.20701 1.27119 1.28608 1.36781 1.45577 22.37649 22.47737 22.57308 22.60418 22.63370 22.66645 22.67968 22.71606 31.49289 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 N C C C C C C C C H H H H H H H H H H H -0.025360 0.167568 -0.187352 -0.605051 0.471860 -0.711477 -0.726284 -0.758680 -0.187673 0.266251 0.248139 0.251568 0.231756 0.229460 0.217928 0.223358 0.220531 0.218398 0.225483 0.229577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.025360 0.167568 0.078900 -0.105344 0.471860 -0.032333 -0.063997 -0.303621 -0.187673 0.00000 -1.49924676e+00 -6.97982945e-03 -4.03608218e-01 1.15628331e+02 3.48894564e+00 7.90321741e+01 1.38723133e+00 4.64705227e-01 6.61085961e+01 -16.9185 -12.4356 -0.0010 -0.0008 -0.0002 14.0926 57.0634 126.1617 158.6393 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 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 56.9793 126.1541 158.6232 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