Gaussian 09 GINC-KIMIK2031 CBGUSER 000248824 EM64L-G09RevD.01 26-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 174.09649999999993 0 1 AuxInfo=1/0/N:12,13,11,8,9,10,3,4,5,6,7,1,2/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1/rA:22O1O1NNN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s8;s4s6s8;s5s6;s3;s4;s3;s4;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22774.inp" -scrdir="/scratch/" chk=000248824.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 000248824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 11 12 12 12 13 13 13 7 7 9 12 14 10 13 15 9 11 10 11 8 9 10 16 17 18 19 20 21 22 1.2334 1.2334 1.3586 1.4776 1.0344 1.3586 1.4776 1.0344 1.3898 1.3558 1.3898 1.3558 1.4184 1.4537 1.4537 1.1057 1.1075 1.1007 1.1075 1.1075 1.1075 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 13 9 10 1 1 2 7 7 9 3 3 5 4 4 6 5 5 6 3 3 3 17 17 18 4 4 4 20 20 21 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 14 14 13 15 15 11 11 2 8 8 9 10 10 5 8 8 6 8 8 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 121.8681 120.5795 117.5525 121.868 120.5795 117.5525 117.823 117.8229 121.4515 119.2743 119.2743 121.9393 121.9393 116.1214 116.9493 122.0971 120.9536 116.9491 122.0971 120.9538 126.3252 116.8374 116.8374 111.0834 109.8753 111.0814 109.0773 106.5621 109.0768 111.083 111.0817 109.8753 106.5621 109.0774 109.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 9 9 9 14 14 14 13 13 15 15 10 10 10 15 15 15 11 11 9 9 11 11 10 10 1 1 2 2 7 7 10 10 7 7 9 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 11 11 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 5 8 5 8 17 18 19 17 18 19 6 8 6 8 20 21 22 20 21 22 3 8 6 16 4 8 5 16 9 10 9 10 3 5 3 5 4 6 4 6 -0.0023 179.999 179.9993 0.0006 -59.1957 -179.9831 59.2315 120.8028 0.0154 -120.77 -0.0001 -179.9988 -179.9995 0.0019 59.2013 -59.2258 179.9885 -120.7993 120.7736 -0.0122 -179.9981 0.0006 -0.0015 179.9982 -179.9979 0.0008 0.0008 -179.999 0.0006 -179.9995 180.0 -0.0001 -0.0006 -179.9993 179.9994 0.0008 -0.0028 179.9985 179.9971 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4370 LenP2D= 15199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.46D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00665 0.00665 0.01242 0.01242 0.01392 0.01448 0.01458 0.01671 0.01800 0.01885 0.02164 0.02233 0.02240 0.02277 0.07250 0.07253 0.07441 0.07442 0.09592 0.13624 0.15954 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16273 0.19877 0.22000 0.22439 0.23238 0.25000 0.25000 0.25000 0.25002 0.25964 0.32381 0.32807 0.32861 0.32862 0.32863 0.32948 0.33311 0.33599 0.33605 0.34842 0.35064 0.37318 0.42119 0.42780 0.45180 0.49172 0.51058 0.53234 0.53270 0.53429 0.62686 0.67131 0.89700 RFO step: Lambda=-1.79308540D-05 EMin= 6.64671608D-03 1 2 3 0.00171914 0.00000258 0.00000000 0.00000141 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.48887 2.48888 2.56934 2.77317 1.95378 2.56934 2.77317 1.95378 2.60999 2.56267 2.60999 2.56267 2.69497 2.75453 2.75454 2.07005 2.08594 2.08171 2.08593 2.08594 2.08593 2.08171 2.13884 2.00697 2.13737 2.13884 2.00697 2.13737 2.03638 2.03639 2.09181 2.09568 2.09569 2.12080 2.12083 2.04156 2.03876 2.13921 2.10521 2.03876 2.13922 2.10521 2.24162 2.02078 2.02078 1.93738 1.89228 1.93705 1.91215 1.87260 1.91233 1.93738 1.93705 1.89228 1.87260 1.91215 1.91233 0.00115 -3.13967 -3.14111 0.00125 -1.04238 3.13967 1.03853 2.09992 -0.00121 -2.10235 -0.00115 3.13967 3.14111 -0.00126 1.04242 -1.03850 -3.13964 -2.09989 2.10239 0.00124 -3.14013 0.00071 0.00123 -3.14093 3.14013 -0.00071 -0.00123 3.14092 -0.00188 3.14070 -3.14068 0.00190 -0.00224 3.14015 3.13841 -0.00238 0.00224 -3.14016 -3.13841 0.00238 -0.00101 -0.00101 0.00005 -0.00008 -0.00062 0.00005 -0.00008 -0.00062 0.00017 -0.00013 0.00017 -0.00013 0.00015 0.00068 0.00067 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00024 -0.00014 -0.00010 0.00025 -0.00014 -0.00010 0.00029 0.00029 -0.00114 0.00058 0.00056 0.00039 0.00036 -0.00075 -0.00005 -0.00019 0.00025 -0.00004 -0.00021 0.00025 -0.00032 0.00016 0.00016 0.00002 -0.00023 0.00002 0.00010 0.00000 0.00010 0.00002 0.00002 -0.00023 0.00000 0.00010 0.00010 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00011 0.00012 -0.00012 -0.00012 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00151 -0.00151 -0.00002 -0.00007 -0.00141 -0.00002 -0.00007 -0.00141 0.00013 -0.00023 0.00013 -0.00023 -0.00075 0.00140 0.00137 -0.00008 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00109 -0.00017 -0.00092 0.00109 -0.00017 -0.00092 0.00075 0.00074 -0.00247 0.00127 0.00120 0.00126 0.00115 -0.00241 0.00040 -0.00146 0.00106 0.00043 -0.00151 0.00108 -0.00123 0.00062 0.00062 0.00018 -0.00118 0.00016 0.00046 -0.00007 0.00048 0.00018 0.00016 -0.00118 -0.00007 0.00046 0.00048 0.00022 -0.00026 0.00057 0.00010 -0.00031 -0.00023 -0.00018 -0.00069 -0.00062 -0.00056 -0.00023 0.00026 -0.00060 -0.00011 0.00029 0.00016 0.00022 0.00068 0.00055 0.00061 -0.00032 0.00015 -0.00034 0.00025 0.00034 -0.00014 0.00033 -0.00025 0.00124 0.00118 -0.00121 -0.00127 0.00044 -0.00005 0.00050 0.00001 -0.00046 0.00005 -0.00052 -0.00001 -0.00151 -0.00151 -0.00002 -0.00007 -0.00141 -0.00002 -0.00007 -0.00141 0.00013 -0.00023 0.00013 -0.00023 -0.00075 0.00140 0.00137 -0.00008 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00109 -0.00017 -0.00092 0.00109 -0.00017 -0.00092 0.00075 0.00074 -0.00247 0.00127 0.00120 0.00126 0.00115 -0.00241 0.00040 -0.00146 0.00106 0.00043 -0.00151 0.00108 -0.00123 0.00062 0.00062 0.00018 -0.00118 0.00016 0.00046 -0.00007 0.00048 0.00018 0.00016 -0.00118 -0.00007 0.00046 0.00048 0.00022 -0.00026 0.00057 0.00010 -0.00031 -0.00023 -0.00018 -0.00069 -0.00062 -0.00056 -0.00023 0.00026 -0.00060 -0.00011 0.00029 0.00016 0.00022 0.00068 0.00055 0.00061 -0.00032 0.00015 -0.00034 0.00025 0.00034 -0.00014 0.00033 -0.00025 0.00123 0.00118 -0.00121 -0.00126 0.00044 -0.00005 0.00050 0.00001 -0.00046 0.00005 -0.00052 -0.00001 2.48737 2.48737 2.56932 2.77311 1.95237 2.56932 2.77311 1.95237 2.61012 2.56243 2.61012 2.56244 2.69422 2.75593 2.75591 2.06997 2.08591 2.08171 2.08589 2.08591 2.08589 2.08171 2.13993 2.00680 2.13645 2.13993 2.00680 2.13645 2.03713 2.03713 2.08934 2.09694 2.09690 2.12206 2.12197 2.03916 2.03916 2.13775 2.10627 2.03919 2.13771 2.10629 2.24039 2.02140 2.02140 1.93756 1.89110 1.93721 1.91262 1.87253 1.91281 1.93756 1.93721 1.89110 1.87253 1.91262 1.91281 0.00137 -3.13993 -3.14053 0.00135 -1.04269 3.13944 1.03835 2.09923 -0.00183 -2.10291 -0.00138 3.13993 3.14050 -0.00137 1.04271 -1.03834 -3.13942 -2.09920 2.10294 0.00186 -3.14045 0.00086 0.00089 -3.14068 3.14047 -0.00085 -0.00090 3.14067 -0.00064 -3.14131 3.14130 0.00064 -0.00179 3.14010 3.13891 -0.00238 0.00178 -3.14011 -3.13893 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001143 0.000279 0.005855 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.965360e-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 R21 R22 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 11 12 12 12 13 13 13 7 7 9 12 14 10 13 15 9 11 10 11 8 9 10 16 17 18 19 20 21 22 1.3171 1.3171 1.3596 1.4675 1.0339 1.3596 1.4675 1.0339 1.3811 1.3561 1.3811 1.3561 1.4261 1.4576 1.4576 1.0954 1.1038 1.1016 1.1038 1.1038 1.1038 1.1016 -DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 9 12 10 10 13 9 10 1 1 2 7 7 9 3 3 5 4 4 6 5 5 6 3 3 3 17 17 18 4 4 4 20 20 21 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 14 14 13 15 15 11 11 2 8 8 9 10 10 5 8 8 6 8 8 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 122.5465 114.9912 122.4623 122.5466 114.9909 122.4626 116.6762 116.6763 119.852 120.0734 120.0744 121.5128 121.5144 116.9729 116.8125 122.5678 120.6197 116.8121 122.5685 120.6194 128.4354 115.7823 115.7823 111.0037 108.4195 110.9846 109.5584 107.2921 109.5685 111.0038 110.9846 108.4194 107.2921 109.5584 109.5685 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 14 14 9 9 9 14 14 14 13 13 15 15 10 10 10 15 15 15 11 11 9 9 11 11 10 10 1 1 2 2 7 7 10 10 7 7 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 11 11 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 5 8 5 8 17 18 19 17 18 19 6 8 6 8 20 21 22 20 21 22 3 8 6 16 4 8 5 16 9 10 9 10 3 5 3 5 4 6 4 0.066 -179.89 -179.9721 0.0719 -59.7242 179.8899 59.5032 120.3167 -0.0692 -120.4559 -0.0658 179.8898 179.9721 -0.0722 59.7262 -59.5014 -179.888 -120.3146 120.4578 0.0713 -179.916 0.0409 0.0703 -179.9618 179.916 -0.0406 -0.0705 179.9616 -0.1076 -180.051 180.0523 0.1089 -0.1281 179.9175 179.8178 -0.1366 0.1283 -179.9177 -179.8175 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,11,8,9,10,3,4,5,6,7,1,2/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1/rA:22O1O1NNN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s8;s4s6s8;s5s6;s3;s4;s3;s4;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.151695 0.000000 2.593050 4.158038 0.000000 4.158036 2.593047 4.910255 0.000000 4.182344 4.764246 2.342828 4.167641 0.000000 4.764247 4.182342 4.167647 2.342824 2.419512 0.000000 1.233362 1.233360 2.926485 2.926481 3.776126 3.776126 0.000000 2.289974 2.289973 2.461307 2.461303 2.474553 2.474554 1.418415 0.000000 2.795037 3.622314 1.358586 3.736433 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|21 H 1S|2S|22 H 1S|2S 1.13254 0.85903 0.97119 0.92211 1.01681 1.25693 1.09552 0.21905 0.38992 0.39214 1.13254 0.85903 0.97119 0.92211 1.01709 1.25667 1.09550 0.21920 0.38977 0.39214 1.15914 0.83114 0.82531 0.72510 0.94601 1.02294 1.13878 0.08360 0.18467 0.44237 1.15914 0.83114 0.82531 0.72510 0.94601 1.02294 1.13878 0.08360 0.18467 0.44237 1.15971 0.83036 0.88199 0.74376 1.09534 0.94176 0.90743 0.16843 0.02701 0.32178 1.15971 0.83036 0.88199 0.74377 1.09548 0.94163 0.90743 0.16869 0.02676 0.32177 1.15944 0.83058 0.89513 0.55779 0.96500 1.02516 1.00909 0.00882 0.17765 0.29304 1.17410 0.81409 0.74275 0.35386 0.91540 0.78220 0.95216 -0.02947 -0.00677 0.24893 1.17442 0.81411 0.77588 0.27285 0.88440 0.88581 0.77650 0.02685 0.00661 0.18080 1.17442 0.81411 0.77588 0.27284 0.88442 0.88578 0.77650 0.02696 0.00650 0.18080 1.17449 0.81423 0.78696 0.47577 0.85329 0.96553 0.72962 0.22095 0.13513 0.19991 1.17426 0.81442 0.73532 0.68905 0.80351 0.91394 0.96485 0.11816 0.16281 0.23133 1.17426 0.81442 0.73532 0.68905 0.80338 0.91407 0.96486 0.11808 0.16289 0.23133 0.46698 0.16677 0.46699 0.16677 0.51011 0.24758 0.50654 0.23985 0.51255 0.27187 0.50654 0.23988 0.50654 0.23985 0.50654 0.23988 0.51255 0.27187 0.0004 1.2477 0.1695 1.2591 -56.8751 -88.4526 -76.2737 -0.0108 -0.0025 -1.5591 16.9920 -14.5854 -2.4066 -0.0108 -0.0025 -1.5591 -0.0322 51.8012 -20.8842 0.0145 -10.1595 -6.7618 -0.0086 2.2256 -1.8093 0.0028 -1619.5393 -1130.9478 -106.4698 0.0001 0.0308 0.1527 -72.3455 0.0799 -64.0599 -528.2907 -357.3375 -191.1950 -24.6771 0.0289 0.0555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,11,8,9,10,3,4,5,6,7,1,2/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1/rA:22O1O1NNN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s8;s4s6s8;s5s6;s3;s4;s3;s4;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279505 0.000000 2.614734 4.251742 0.000000 4.251789 2.614833 4.931077 0.000000 4.229754 4.843363 2.334583 4.182468 0.000000 4.843353 4.229812 4.182467 2.334579 2.442219 0.000000 1.317056 1.317056 2.935774 2.935824 3.772111 3.772127 0.000000 2.377160 2.377173 2.471228 2.471238 2.466385 2.466387 1.426118 0.000000 2.849854 3.713097 1.359638 3.755517 1.381146 2.824401 2.516265 1.457633 0.000000 3.713106 2.849911 3.755514 1.359638 2.824404 1.381147 2.516289 1.457638 2.485316 0.000000 4.951776 4.951812 3.557900 3.557898 1.356105 1.356105 4.158842 2.732725 2.329876 2.329878 0.000000 3.970697 5.719204 1.467500 6.229318 2.772129 5.082990 4.403004 3.832168 2.479721 4.961999 4.128232 0.000000 5.719251 3.970804 6.229316 1.467499 5.082987 2.772123 4.403054 3.832177 4.961998 2.479721 4.128226 7.432623 0.000000 1.789364 3.790237 1.033896 5.021898 3.249843 4.745788 2.511995 2.597468 2.026163 4.034530 4.352987 2.202553 6.422878 0.000000 3.790305 1.789471 5.021897 1.033898 4.745790 3.249839 2.512051 2.597478 4.034534 2.026160 4.352986 6.422878 2.202557 4.897614 0.000000 6.023062 6.023102 4.413428 4.413425 2.081158 2.081158 5.254263 3.828146 3.308478 3.308480 1.095421 4.709615 4.709606 5.294620 5.294617 0.000000 4.609125 6.204485 2.129135 6.469302 2.767312 5.112813 4.915670 4.196441 2.813643 5.169680 4.051202 1.103831 7.580826 2.928746 6.755957 4.485944 0.000000 4.128305 6.150633 2.094911 7.025400 3.849499 6.090137 4.849820 4.565238 3.359918 5.826937 5.203065 1.101592 8.306217 2.376801 7.093068 5.810580 1.801690 0.000000 4.610714 6.203259 2.128894 6.464212 2.765087 5.108468 4.914647 4.194185 2.811947 5.165598 4.047854 1.103826 7.574379 2.929167 6.751375 4.482958 1.777982 1.801797 0.000000 6.204529 4.609215 6.469314 2.129136 5.112832 2.767333 4.915716 4.196459 5.169695 2.813657 4.051223 7.580842 1.103832 6.755966 2.928740 4.485965 7.568069 8.500652 7.767720 0.000000 6.203291 4.610827 6.464196 2.128893 5.108442 2.765055 4.914691 4.194182 5.165579 2.811935 4.047820 7.574361 1.103826 6.751364 2.929179 4.482918 7.767679 8.493592 7.554891 1.777982 0.000000 6.150698 4.128418 7.025399 2.094910 6.090135 3.849493 4.849876 4.565247 5.826938 3.359917 5.203059 8.306218 1.101592 7.093069 2.376804 5.810571 8.500641 9.119223 8.493604 1.801690 1.801797 0.000000 1.1716219 0.6858269 0.4349725 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4364 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -657.065824275377 -657.080455475334 -0.014631199958 -654.968882602231 2.111572873104 -657.104031206163 -2.135148603932 -657.304561009054 -0.200529802891 -657.347282594439 -0.042721585385 -657.357042907321 -0.009760312882 -657.358426146843 -0.001383239522 -657.358702860123 -0.000276713280 -657.358792370196 -0.000089510073 -657.358809166118 -0.000016795922 -657.358813923255 -0.000004757137 -657.358802432571 0.000011490684 -657.358802059738 0.000000372833 -657.358802745812 -0.000000686074 -657.358802721828 0.000000023984 -657.358802793446 -0.000000071617 -657.358802796207 -0.000000002761 -657.358802796349 -0.000000000142 -657.358802796370 -0.000000000021 -657.358802796367 0.000000000003 -657.358802796 21 6.549048462562e+02 -3.164112104931e+03 1.037910019532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73138620e-04 4.90877992e-01 6.66914958e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.085756682 -0.047633859 -0.006454259 0.085724745 -0.047693171 -0.006473468 -0.021999479 0.000988040 0.000128929 0.022002712 0.000972599 0.000120445 -0.007162304 -0.002269095 -0.000291959 0.007159299 -0.002272735 -0.000293939 0.000023122 0.069370256 0.009416918 0.000008170 0.026725651 0.003608570 0.005650311 0.000010616 0.000001675 -0.005650278 0.000013899 0.000008403 -0.000002862 -0.008578142 -0.001154833 0.002637506 0.007305048 0.000972502 -0.002631926 0.007307151 0.000974759 0.011334933 0.007485601 0.001020476 -0.011330366 0.007492899 0.001022180 -0.000002678 -0.007213061 -0.000978183 0.000653164 -0.001404423 -0.001660667 0.001509993 -0.002813514 -0.000381765 0.000684998 -0.001788744 0.001228147 -0.000653896 -0.001403729 -0.001661073 -0.000686422 -0.001788918 0.001228401 -0.001512059 -0.002812369 -0.000381259 0.085756682 0.020138979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -657.375985582724 -657.375985781902 -0.000000199177 -657.375991672672 -0.000005890771 -657.375989963244 0.000001709428 -657.375992090075 -0.000002126831 -657.375992067872 0.000000022203 -657.375992096747 -0.000000028875 -657.375992096838 -0.000000000092 -657.375992096937 -0.000000000099 -657.375992096989 -0.000000000052 -657.375992096971 0.000000000018 -657.375992097 11 6.545404926407e+02 -3.152365744295e+03 1.032267972469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794759 -18.794751 -14.208777 -14.046510 -14.046503 -14.008480 -14.008478 -10.015276 -10.015240 -9.982548 -9.979854 -9.938850 -9.938847 -1.096327 -0.942491 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1.082056 1.119967 1.135796 1.160775 1.242080 1.256093 1.355366 1.364370 1.375844 1.473872 1.561950 1.581240 1.734173 22.299774 22.459452 22.531878 22.533475 22.571039 22.660055 31.348281 31.464959 31.481444 31.527493 31.561100 41.458072 41.552751 29.116446 29.117986 22.047545 22.044544 22.045255 22.045117 22.045408 15.954396 15.958468 15.953678 15.955789 15.957919 15.958097 2.439038 2.688196 1.820407 2.026413 1.946306 2.137954 1.996749 1.935147 1.585584 1.580661 1.922326 1.712126 1.496420 1.591363 2.285684 1.737110 1.551831 2.173363 1.620199 1.229493 1.081370 1.937460 1.453841 1.151679 1.190389 1.162191 1.311687 1.413293 2.206990 2.421023 2.198584 2.507528 1.768962 1.799433 1.988797 2.435250 1.946480 1.971290 3.060871 1.763062 2.247158 1.179143 1.606734 1.661184 2.537054 1.631177 1.453597 1.457050 1.770495 1.887292 0.983981 1.005443 1.282379 1.463727 2.233688 1.297281 2.392271 1.273747 0.918129 1.312329 2.054696 2.121185 1.440672 1.818824 2.077366 1.390784 1.559441 2.871437 2.628481 1.446480 2.518815 2.689980 2.673127 1.582204 2.149292 1.929595 2.405776 2.224499 2.950888 2.074860 2.161515 3.055731 2.836234 2.363215 2.114843 2.119261 2.611924 2.177358 2.325567 2.631848 2.344838 2.216465 2.373512 2.193224 2.470444 2.852428 2.444530 2.909786 2.505553 2.780012 2.447587 2.651615 3.091711 2.616486 2.706472 2.497600 2.502699 2.917999 2.599075 2.846357 2.784399 2.861803 2.718264 2.790319 2.807371 3.920249 3.829065 3.828833 4.042905 4.152840 4.912916 5.360746 57.414291 57.398996 57.392595 57.392978 57.403610 57.387461 80.065872 80.070696 80.070255 80.074024 80.072131 105.851680 105.839004 6.545404926407D+02 PT815.600S 2018-01-26T21:20:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N N C C C C C C H H H H H H H H H -0.255226 -0.255225 -0.359071 -0.359069 -0.077576 -0.077576 0.078297 0.052743 0.201782 0.201782 -0.355887 -0.607659 -0.607659 0.366241 0.366241 0.242313 0.253612 0.215581 0.253582 0.253609 0.253585 0.215581 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1.08206 1.11997 1.13580 1.16077 1.24208 1.25609 1.35537 1.36437 1.37584 1.47387 1.56195 1.58124 1.73417 22.29977 22.45945 22.53188 22.53348 22.57104 22.66006 31.34828 31.46496 31.48144 31.52749 31.56110 41.45807 41.55275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|21 H 1S|2S|22 H 1S|2S 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0.80171 0.91897 0.96769 0.11585 0.16214 0.22598 0.46529 0.17485 0.46529 0.17486 0.51521 0.23892 0.50759 0.23774 0.51179 0.26942 0.50759 0.23780 0.50759 0.23774 0.50759 0.23780 0.51179 0.26942 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N N C C C C C C H H H H H H H H H -0.276591 -0.276585 -0.350830 -0.350830 -0.068137 -0.068139 0.048426 0.094823 0.202123 0.202128 -0.364909 -0.606606 -0.606603 0.359860 0.359856 0.245869 0.254673 0.218786 0.254613 0.254673 0.254615 0.218786 0.00000 3.18149446e-04 7.39092568e-01 9.09391526e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 1.8786 0.2311 1.8928 -56.7464 -90.3673 -76.3691 -0.0115 -0.0027 -1.7125 17.7479 -15.8730 -1.8749 -0.0115 -0.0027 -1.7125 -0.0260 55.2638 -20.9477 0.0139 -6.9715 -6.6226 -0.0081 3.0064 -1.9854 0.0027 -1632.2817 -1160.5227 -106.6217 -0.0072 0.0303 0.1475 -73.9598 0.0781 -65.0509 -536.8734 -357.9115 -194.7527 -25.2915 0.0275 0.0529 0 -657.3759921 6.186E-9 3.481E-4 13.1950991,-11.8011773,-1.3939218,-0.0085492,-0.0020213,-1.2732273 C01 [X(C6H9N5O2)] 0.0003181 0.7390926 0.0909392 @ 0.001219040 -0.000079749 -0.000122804 -0.001216634 -0.000070847 -0.000121957 -0.000153382 -0.000485510 -0.000081075 0.000149133 -0.000493735 -0.000082155 0.000244311 -0.000043121 0.000019348 -0.000244298 -0.000044260 0.000019470 0.000002597 -0.000004517 0.000297538 0.000001033 -0.001510262 -0.000266685 -0.000191486 0.000608552 0.000037961 0.000188833 0.000609026 0.000037467 -0.000000740 0.000451909 0.000041587 -0.000103873 0.000043999 0.000004949 0.000104822 0.000043155 0.000004683 0.000011243 0.000612870 0.000115693 -0.000009990 0.000614107 0.000116478 -0.000000021 -0.000025299 0.000003238 0.000025815 0.000005038 -0.000031084 0.000100702 -0.000120493 -0.000016858 0.000030104 0.000002315 0.000036038 -0.000026210 0.000004948 -0.000031196 -0.000030260 0.000002240 0.000036055 -0.000100737 -0.000120363 -0.000016692 174.09649999999993 AuxInfo=1/0/N:12,13,11,8,9,10,3,4,5,6,7,1,2/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1/rA:22O1O1NNN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s8;s4s6s8;s5s6;s3;s4;s3;s4;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000248824 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H9N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09649999999993 0 1 AuxInfo=1/0/N:12,13,11,8,9,10,3,4,5,6,7,1,2/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1/rA:22O1O1NNN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s8;s4s6s8;s5s6;s3;s4;s3;s4;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11408.inp" -scrdir="/scratch/" chk=000248824-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 000248824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001541 0.000354 0.013810 0.005345 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.067616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.1812930903 148 348 148 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,11,8,9,10,3,4,5,6,7,1,2/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1/rA:22O1O1NNN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s8;s4s6s8;s5s6;s3;s4;s3;s4;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279505 0.000000 2.614734 4.251742 0.000000 4.251789 2.614834 4.931076 0.000000 4.229754 4.843363 2.334582 4.182469 0.000000 4.843353 4.229812 4.182467 2.334579 2.442219 0.000000 1.317056 1.317057 2.935773 2.935824 3.772111 3.772127 0.000000 2.377160 2.377173 2.471227 2.471238 2.466385 2.466387 1.426118 0.000000 2.849854 3.713097 1.359638 3.755517 1.381145 2.824401 2.516265 1.457633 0.000000 3.713105 2.849912 3.755514 1.359638 2.824403 1.381147 2.516289 1.457637 2.485315 0.000000 4.951775 4.951812 3.557900 3.557898 1.356106 1.356105 4.158843 2.732725 2.329876 2.329878 0.000000 3.970697 5.719204 1.467500 6.229318 2.772128 5.082990 4.403004 3.832168 2.479721 4.961998 4.128232 0.000000 5.719251 3.970804 6.229316 1.467500 5.082988 2.772123 4.403054 3.832177 4.961998 2.479722 4.128226 7.432622 0.000000 1.789365 3.790238 1.033896 5.021898 3.249842 4.745788 2.511995 2.597469 2.026163 4.034530 4.352987 2.202553 6.422878 0.000000 3.790304 1.789472 5.021896 1.033898 4.745790 3.249840 2.512051 2.597477 4.034533 2.026160 4.352985 6.422878 2.202557 4.897614 0.000000 6.023062 6.023102 4.413428 4.413425 2.081159 2.081158 5.254263 3.828146 3.308478 3.308480 1.095421 4.709614 4.709606 5.294619 5.294617 0.000000 4.609125 6.204485 2.129136 6.469303 2.767312 5.112814 4.915670 4.196442 2.813644 5.169680 4.051203 1.103830 7.580826 2.928745 6.755957 4.485945 0.000000 4.128305 6.150634 2.094912 7.025400 3.849498 6.090137 4.849820 4.565238 3.359919 5.826936 5.203065 1.101593 8.306218 2.376801 7.093069 5.810580 1.801689 0.000000 4.610714 6.203259 2.128894 6.464212 2.765086 5.108468 4.914647 4.194185 2.811947 5.165597 4.047854 1.103826 7.574379 2.929167 6.751375 4.482958 1.777981 1.801797 0.000000 6.204528 4.609216 6.469314 2.129136 5.112832 2.767333 4.915716 4.196459 5.169695 2.813658 4.051222 7.580842 1.103831 6.755966 2.928741 4.485965 7.568069 8.500652 7.767720 0.000000 6.203290 4.610827 6.464195 2.128893 5.108442 2.765055 4.914690 4.194182 5.165579 2.811935 4.047820 7.574361 1.103825 6.751364 2.929178 4.482918 7.767679 8.493592 7.554890 1.777982 0.000000 6.150697 4.128418 7.025398 2.094910 6.090135 3.849492 4.849876 4.565247 5.826937 3.359917 5.203058 8.306217 1.101592 7.093069 2.376804 5.810570 8.500641 9.119223 8.493603 1.801689 1.801796 0.000000 C6H9N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:12,13,11,8,9,10,3,4,5,6,7,1,2/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,12.1,13.1/rA:22O1O1NNN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;;s1s2;s7;s3s5s8;s4s6s8;s5s6;s3;s4;s3;s4;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1716218 0.6858270 0.4349725 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= 4656 NPrTT= 24171 LenC2= 4364 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -657.058723048048 -657.084036075007 -0.025313026959 -657.015735906817 0.068300168190 -655.610978902329 1.404757004488 -655.611018628109 -0.000039725780 -654.063095802185 1.547922825924 -656.023062183803 -1.959966381618 -649.429021176507 6.594041007296 -657.147061700508 -7.718040524001 -657.269823555119 -0.122761854610 -657.360431563264 -0.090608008145 -657.369957005134 -0.009525441870 -657.375469440578 -0.005512435443 -657.375969617723 -0.000500177145 -657.375975216516 -0.000005598793 -657.375983987099 -0.000008770583 -657.375987737511 -0.000003750413 -657.375987864366 -0.000000126855 -657.375987871317 -0.000000006951 -657.375987872443 -0.000000001126 -657.375987872444 -0.000000000001 -657.375987872480 -0.000000000036 -657.375987872479 0.000000000000 -657.375987872 23 6.545405021560e+02 -3.152365788602e+03 1.032268005483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452416. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 6.73D+02 1.87D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 6.14D+02 7.85D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 1.50D+00 2.13D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 1.49D-03 4.76D-03. 52 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 4.13D-07 8.27D-05. 13 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 4.27D-11 1.37D-06. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 5.29D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.655 0.001 132.717 0.000 0.024 52.431 416.928 0.004 309.614 -0.001 0.039 79.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.100S 2018-01-26T21:24:00.000+01:00 -18.79477 -18.79476 -14.20878 -14.04652 -14.04651 -14.00847 -14.00847 -10.01527 -10.01524 -9.98254 -9.97984 -9.93885 -9.93885 -1.09633 -0.94250 -0.93695 -0.89985 -0.86675 -0.80398 -0.78027 -0.67916 -0.67308 -0.63548 -0.59292 -0.57708 -0.51817 -0.51500 -0.49379 -0.46905 -0.46779 -0.44704 -0.43996 -0.41965 -0.41083 -0.40016 -0.39931 -0.37632 -0.36592 -0.36529 -0.32692 -0.29808 -0.27437 -0.26442 -0.24871 -0.24383 -0.22505 -0.21973 -0.21576 -0.13126 -0.05652 -0.05035 0.05206 0.06605 0.07156 0.08453 0.08735 0.08826 0.11218 0.12217 0.13817 0.14059 0.15030 0.17094 0.17197 0.17215 0.19361 0.20037 0.20831 0.21426 0.22018 0.22881 0.24438 0.26238 0.26268 0.26919 0.28259 0.28990 0.30456 0.30689 0.31250 0.31758 0.33087 0.35042 0.35698 0.38723 0.40333 0.41445 0.42425 0.43904 0.45703 0.48977 0.50578 0.51543 0.53314 0.53835 0.55726 0.56582 0.58273 0.61205 0.61492 0.65852 0.67456 0.69053 0.69961 0.70014 0.70757 0.72929 0.73823 0.79886 0.80775 0.85207 0.87045 0.87587 0.92077 0.96968 0.97153 1.00492 1.02783 1.04435 1.05152 1.06949 1.07507 1.08203 1.11997 1.13592 1.16082 1.24209 1.25607 1.35540 1.36442 1.37592 1.47394 1.56189 1.58124 1.73412 22.29978 22.45946 22.53188 22.53347 22.57104 22.66006 31.34828 31.46496 31.48144 31.52750 31.56110 41.45806 41.55274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N N C C C C C C H H H H H H H H H -0.276581 -0.276575 -0.350835 -0.350835 -0.068300 -0.068302 0.048317 0.094878 0.202249 0.202254 -0.364868 -0.606607 -0.606604 0.359887 0.359883 0.245889 0.254670 0.218786 0.254618 0.254670 0.254620 0.218786 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 N N N N N C C C C C C -0.276581 -0.276575 0.009052 0.009048 -0.068300 -0.068302 0.048317 0.094878 0.202249 0.202254 -0.118980 0.121467 0.121472 0.00000 6.44338771e-05 -7.44422640e-01 8.79688790e-03 1.76654980e+02 6.16972666e-04 1.32716791e+02 -2.04449202e-04 2.40706614e-02 5.24310156e+01 -5.8578 -0.0003 0.0006 0.0008 8.9208 10.7859 61.5803 62.5024 69.3848 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 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