Gaussian 09 GINC-KIMIK2069 CBGUSER 000220461 EM64L-G09RevD.01 5-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 120.06569999999999 0 1 AuxInfo=1/0/N:6,7,5,8,9,4,3,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCCC3C3HHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s2s4s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21719.inp" -scrdir="/scratch/" chk=000220461.chk nprocshared=4 mem=3GB #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 000220461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 5 8 15 9 16 17 6 9 10 7 11 12 8 13 14 1.2088 1.2168 1.4805 1.4127 1.0209 1.3917 1.0101 1.0021 1.5537 1.5397 1.1231 1.5356 1.1048 1.1035 1.5214 1.1061 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 9 9 16 3 3 3 6 6 9 5 5 5 7 7 11 6 6 6 8 8 13 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 15 15 16 17 17 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 3 7 7 4 5 5 112.3462 118.1856 121.6308 119.5032 123.9634 116.5236 105.606 110.388 108.2293 113.2785 110.8526 108.3719 106.3209 111.6694 110.5827 110.5124 111.199 106.6259 106.2214 112.4781 112.384 109.9449 109.9852 105.8635 123.2786 127.9788 108.6648 120.3964 123.4121 116.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 15 15 15 5 5 15 15 16 16 17 17 3 3 3 9 9 9 10 10 10 3 3 6 6 10 10 5 5 5 11 11 11 12 12 12 6 6 13 13 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 9 10 6 9 10 1 7 1 7 2 5 2 5 7 11 12 7 11 12 7 11 12 2 4 2 4 2 4 8 13 14 8 13 14 8 13 14 1 3 1 3 1 3 4.0534 -118.7367 122.8115 153.7755 30.9854 -87.4664 174.4191 -8.5597 25.882 -157.0968 1.271 179.092 -179.9126 -2.0916 2.0027 -118.6102 122.8295 122.929 2.3161 -116.2442 -114.9951 124.3921 5.8318 -4.2618 177.9898 -122.4475 59.8041 114.1028 -63.6455 -6.7801 -127.1013 113.5361 114.5759 -5.7453 -125.1079 -127.2097 112.4691 -6.8934 -173.7436 9.4159 -51.7947 131.3648 64.3981 -112.4424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2403 LenP2D= 8950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.76D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00216 0.00510 0.00838 0.01759 0.01799 0.02166 0.03340 0.03796 0.04189 0.04885 0.05044 0.05338 0.05797 0.06815 0.06906 0.07703 0.08467 0.10688 0.13524 0.15487 0.15939 0.16047 0.19866 0.22804 0.23864 0.25147 0.25832 0.26279 0.28172 0.28563 0.29549 0.31486 0.32713 0.33020 0.33094 0.33325 0.33787 0.39634 0.44343 0.46106 0.46953 0.47948 0.87654 0.98387 RFO step: Lambda=-1.82013241D-08. 1 2 0.00097642 0.00000095 0.00000282 0.00000274 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.37883 2.39008 2.76755 2.62453 1.93148 2.61090 1.92765 1.92505 2.95928 2.91604 2.10406 2.92956 2.08787 2.08604 2.92084 2.08093 2.09041 2.00288 2.11356 2.16138 2.06878 2.13351 2.08043 1.79524 1.92889 1.93349 2.03068 1.91334 1.86260 1.80686 1.91145 1.95910 1.91824 1.97209 1.89459 1.82055 1.98745 1.95939 1.91742 1.89771 1.87946 2.20517 2.21795 1.86004 2.14388 2.12767 2.01089 -0.29990 -2.47906 1.74342 2.73475 0.55558 -1.50512 -3.13333 0.00057 0.11853 -3.03075 -0.00494 3.09565 3.10385 -0.07874 0.46309 -1.58214 2.59540 2.57403 0.52880 -1.57685 -1.59449 2.64347 0.53782 -0.28545 2.89673 -2.32362 0.85855 1.81816 -1.28285 -0.46945 -2.55957 1.58219 1.57100 -0.51911 -2.66053 -2.59307 1.59999 -0.54142 -2.84531 0.30405 -0.70858 2.44078 1.34420 -1.78963 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00011 0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00011 -0.00003 0.00001 0.00004 -0.00005 0.00007 0.00002 0.00008 -0.00025 -0.00004 0.00012 0.00004 0.00001 -0.00008 0.00010 0.00003 -0.00010 0.00004 -0.00003 0.00004 -0.00015 0.00015 -0.00004 0.00001 -0.00005 0.00004 0.00000 0.00004 -0.00005 0.00047 0.00072 0.00050 -0.00052 -0.00028 -0.00050 0.00016 -0.00023 0.00119 0.00081 0.00022 -0.00008 0.00045 0.00015 -0.00051 -0.00065 -0.00049 -0.00058 -0.00072 -0.00055 -0.00062 -0.00076 -0.00060 0.00129 0.00159 0.00135 0.00165 0.00147 0.00177 0.00040 0.00058 0.00063 0.00048 0.00066 0.00071 0.00045 0.00063 0.00068 -0.00051 -0.00012 -0.00061 -0.00022 -0.00065 -0.00026 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00006 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00011 0.00001 0.00000 -0.00001 0.00003 0.00012 0.00003 -0.00019 -0.00013 0.00014 -0.00002 -0.00010 0.00002 0.00004 0.00005 0.00000 0.00004 -0.00003 0.00008 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00014 -0.00005 0.00017 0.00031 0.00005 -0.00030 -0.00016 -0.00043 -0.00024 -0.00014 0.00024 0.00034 0.00004 0.00032 -0.00003 0.00026 -0.00013 -0.00013 -0.00007 -0.00006 -0.00006 0.00000 -0.00012 -0.00012 -0.00006 0.00062 0.00035 0.00062 0.00034 0.00081 0.00054 0.00006 0.00012 0.00011 -0.00005 0.00002 0.00001 0.00002 0.00009 0.00007 0.00015 0.00005 0.00010 0.00000 0.00004 -0.00006 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00001 0.00018 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00005 -0.00006 -0.00014 0.00002 0.00005 -0.00006 0.00011 0.00014 0.00011 -0.00044 -0.00017 0.00026 0.00004 -0.00009 -0.00007 0.00014 0.00008 -0.00009 0.00009 -0.00007 0.00011 -0.00022 0.00014 -0.00005 0.00001 -0.00005 0.00004 -0.00008 0.00017 -0.00010 0.00064 0.00103 0.00055 -0.00083 -0.00044 -0.00092 -0.00008 -0.00036 0.00144 0.00115 0.00026 0.00025 0.00042 0.00041 -0.00064 -0.00078 -0.00056 -0.00064 -0.00078 -0.00055 -0.00075 -0.00088 -0.00066 0.00191 0.00194 0.00196 0.00199 0.00228 0.00231 0.00046 0.00070 0.00073 0.00044 0.00068 0.00071 0.00047 0.00072 0.00075 -0.00036 -0.00007 -0.00050 -0.00021 -0.00061 -0.00032 2.37883 2.39009 2.76750 2.62455 1.93148 2.61093 1.92765 1.92506 2.95945 2.91608 2.10404 2.92958 2.08785 2.08603 2.92080 2.08095 2.09038 2.00293 2.11351 2.16124 2.06880 2.13356 2.08037 1.79535 1.92903 1.93360 2.03024 1.91317 1.86286 1.80690 1.91136 1.95903 1.91837 1.97217 1.89450 1.82064 1.98738 1.95950 1.91721 1.89785 1.87940 2.20517 2.21790 1.86008 2.14380 2.12785 2.01079 -0.29925 -2.47803 1.74397 2.73392 0.55514 -1.50604 -3.13340 0.00021 0.11997 -3.02960 -0.00468 3.09589 3.10428 -0.07833 0.46244 -1.58292 2.59484 2.57339 0.52803 -1.57741 -1.59524 2.64259 0.53716 -0.28353 2.89867 -2.32166 0.86054 1.82044 -1.28055 -0.46900 -2.55887 1.58293 1.57144 -0.51843 -2.65982 -2.59260 1.60071 -0.54067 -2.84567 0.30398 -0.70908 2.44057 1.34359 -1.78995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.005618 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.320958e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 5 8 15 9 16 17 6 9 10 7 11 12 8 13 14 1.2588 1.2648 1.4645 1.3888 1.0221 1.3816 1.0201 1.0187 1.566 1.5431 1.1134 1.5503 1.1049 1.1039 1.5456 1.1012 1.1062 -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 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 5 5 8 9 9 16 3 3 3 6 6 9 5 5 5 7 7 11 6 6 6 8 8 13 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 15 15 16 17 17 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 3 7 7 4 5 5 114.7568 121.0982 123.8379 118.5325 122.2411 119.2001 102.8599 110.5171 110.7809 116.3491 109.6264 106.7189 103.5255 109.5182 112.2479 109.907 112.9924 108.552 104.3096 113.8725 112.2646 109.8602 108.7309 107.6849 126.3467 127.0793 106.5723 122.835 121.9066 115.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 15 15 15 5 5 15 15 16 16 17 17 3 3 3 9 9 9 10 10 10 3 3 6 6 10 10 5 5 5 11 11 11 12 12 12 6 6 13 13 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 6 9 10 6 9 10 1 7 1 7 2 5 2 5 7 11 12 7 11 12 7 11 12 2 4 2 4 2 4 8 13 14 8 13 14 8 13 14 1 3 1 3 1 -17.1828 -142.0395 99.8908 156.6894 31.8326 -86.237 -179.5264 0.0329 6.7915 -173.6491 -0.2832 177.3675 177.8377 -4.5116 26.5329 -90.6497 148.7052 147.4808 30.2982 -90.3469 -91.3575 151.4599 30.8148 -16.355 165.9703 -133.1337 49.1916 104.1726 -73.5021 -26.8978 -146.6527 90.653 90.0119 -29.743 -152.4373 -148.5721 91.6729 -31.0213 -163.0243 17.4206 -40.5984 139.8465 77.017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.06569999999999 AuxInfo=1/0/N:6,7,5,8,9,4,3,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCCC3C3HHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s2s4s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.555903 0.000000 2.308844 2.752208 0.000000 5.748589 2.265224 3.751569 0.000000 3.551631 2.432021 1.480500 2.489244 0.000000 3.624010 3.549367 2.417335 3.075874 1.553703 0.000000 2.457456 4.274262 2.384530 4.431022 2.472431 1.535579 0.000000 1.208763 3.766486 1.412688 4.648868 2.403734 2.444973 1.521394 0.000000 4.505860 1.216849 2.480070 1.391686 1.539683 2.583685 3.628438 3.482278 0.000000 4.251769 3.102345 2.119757 2.792802 1.123054 2.217540 3.204443 3.157100 2.172986 0.000000 4.264518 3.523235 3.171579 2.773932 2.214117 1.104823 2.183485 3.158153 2.599664 2.991539 0.000000 4.399413 4.396977 3.189504 3.482762 2.199362 1.103495 2.191163 3.252385 3.295895 2.343867 1.770874 0.000000 2.783269 4.672636 3.199706 4.862963 3.292906 2.209150 1.106131 2.164780 4.145215 4.162212 2.347925 2.909436 0.000000 2.849672 5.259586 3.076658 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1S 2S 16 H 1S 2S 17 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 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 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 1.13242 0.85927 0.97203 0.82582 1.09854 1.19813 1.12134 0.26996 0.34616 0.37613 1.13244 0.85926 0.97226 0.82830 1.29662 1.06992 1.04696 0.44449 0.20296 0.36237 1.15925 0.83108 0.83223 0.71697 0.96904 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0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,5,8,9,4,3,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCCC3C3HHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s2s4s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.923131 0.000000 2.363441 2.762776 0.000000 5.891474 2.324562 3.710333 0.000000 3.611939 2.458436 1.464523 2.471159 0.000000 3.657182 3.691986 2.370234 3.038009 1.565982 0.000000 2.513929 4.614979 2.354240 4.498228 2.447685 1.550259 0.000000 1.258824 4.043650 1.388841 4.716381 2.403590 2.444745 1.545642 0.000000 4.737069 1.264779 2.471870 1.381631 1.543104 2.641690 3.811681 3.639483 0.000000 4.171447 3.043195 2.131109 2.820439 1.113423 2.205292 2.957747 3.014065 2.146954 0.000000 4.035168 3.662886 2.875623 2.944728 2.197528 1.104855 2.188701 2.941423 2.715584 3.071654 0.000000 4.582142 4.376096 3.303195 3.167157 2.231558 1.103883 2.226829 3.385116 3.177370 2.421365 1.793140 0.000000 2.770782 5.343030 3.211752 5.175814 3.387246 2.235544 1.101183 2.181298 4.582893 4.011571 2.429719 2.827930 0.000000 2.950949 5.337318 2.958231 5.096857 2.976049 2.219565 1.106197 2.170435 4.473279 3.093444 3.084556 2.461780 1.782236 0.000000 2.711312 2.475309 1.022094 4.035888 2.176190 3.321324 3.342127 2.134121 2.668880 2.725823 3.692467 4.246343 4.126312 3.924169 0.000000 6.728032 2.560091 4.530322 1.020068 3.410832 4.018644 5.469861 5.601576 2.072637 3.743486 3.788076 4.145729 6.099206 6.107350 4.699315 0.000000 6.074862 3.243215 4.037267 1.018695 2.638616 2.758582 4.297538 4.840868 2.109113 2.842575 2.737627 2.551849 4.932278 4.782397 4.567669 1.758463 0.000000 3.4204071 1.0727032 0.8546694 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2393 LenP2D= 8892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -454.501556135730 -454.371500822294 0.130055313436 -454.671594502757 -0.300093680463 -454.714417753774 -0.042823251017 -454.742907531203 -0.028489777428 -454.746406168997 -0.003498637794 -454.746591544760 -0.000185375763 -454.746601025655 -0.000009480895 -454.746604029709 -0.000003004055 -454.746642105553 -0.000038075843 -454.746642191693 -0.000000086140 -454.746642262457 -0.000000070764 -454.746642303045 -0.000000040589 -454.746642319623 -0.000000016578 -454.746642319967 -0.000000000344 -454.746642319983 -0.000000000016 -454.746642319973 0.000000000010 -454.746642320 17 4.530707160094e+02 -1.969046056654e+03 6.086622174506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083459. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79471000e+00 2.10769710e+00 3.14366526e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.062159337 -0.037655843 -0.017905760 -0.003604743 -0.068443262 -0.015075206 0.010914893 0.020433641 -0.013589895 -0.006509648 -0.000571184 0.000781391 -0.002581059 -0.006715812 0.016860830 0.002594327 0.012556157 -0.002248589 -0.003426835 0.010047055 -0.005219708 0.050976231 0.018573056 0.024326153 0.012430170 0.055621422 0.014091792 0.002151033 -0.000667701 -0.008799192 0.000948669 -0.002270360 0.001449452 0.000598604 -0.000153101 0.000051986 -0.000717411 -0.002844784 0.001888708 -0.000283928 -0.002733382 0.000714868 -0.003130290 -0.002943151 0.001169391 0.005268818 -0.007665137 -0.003076277 -0.003469492 0.015432386 0.004580054 0.068443262 0.019512476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -454.758679755596 -454.758689094044 -0.000009338448 -454.758689039604 0.000000054440 -454.758689127727 -0.000000088124 -454.758689147340 -0.000000019613 -454.758689148804 -0.000000001463 -454.758689148832 -0.000000000029 -454.758689148828 0.000000000005 -454.758689148837 -0.000000000009 -454.758689149 9 4.526791117643e+02 -1.958601945133e+03 6.036348382461e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082701. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 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 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 -18.755018 -18.729855 -14.044533 -14.024260 -10.025583 -9.999275 -9.971219 -9.931548 -9.916791 -0.968785 -0.942538 -0.864302 -0.850285 -0.724502 -0.682181 -0.584852 -0.555879 -0.541153 -0.518699 -0.474949 -0.446784 -0.409070 -0.399824 -0.385648 -0.373595 -0.362301 -0.354855 -0.337749 -0.335931 -0.302269 -0.252034 -0.227759 -0.214897 -0.198073 -0.043941 -0.018108 0.027989 0.066285 0.078156 0.085947 0.093415 0.109817 0.116613 0.141900 0.151210 0.166049 0.177817 0.195005 0.205965 0.229649 0.245306 0.259827 0.268282 0.276848 0.292249 0.306395 0.330195 0.343434 0.358135 0.369100 0.381108 0.397245 0.406039 0.425515 0.434111 0.458697 0.478583 0.489149 0.496882 0.529453 0.583326 0.599913 0.674366 0.711348 0.754772 0.767570 0.767759 0.787353 0.822183 0.838847 0.860689 0.880005 0.917709 0.918467 0.941822 0.956660 1.036996 1.077983 1.088320 1.131235 1.162686 1.201123 1.307576 1.325698 1.470752 1.641395 1.681076 22.368376 22.436387 22.537891 22.592112 22.633205 31.422027 31.478772 41.526667 41.559686 29.117722 29.117676 22.046007 22.045122 15.958199 15.958520 15.958358 15.957824 15.956177 2.461549 2.470778 2.052042 2.115911 1.558212 1.657815 1.612729 1.592870 1.437531 1.431177 1.039991 1.733120 1.312572 1.584828 1.636132 1.433927 1.712284 1.457420 2.073029 1.700540 1.442800 2.000803 2.296456 2.058401 2.351035 2.144825 2.120386 1.354788 1.487307 1.279737 1.215174 1.273928 1.298202 1.388899 1.501623 1.994864 1.269331 1.024324 1.747495 1.662145 1.313877 1.639729 1.372812 1.599511 1.388330 1.578619 1.665886 1.824660 1.913036 2.203613 1.746649 2.141387 2.011652 1.977860 2.376645 1.822753 2.492771 2.750676 2.503018 2.369458 3.007633 2.490547 2.135687 2.179198 2.377059 2.510160 2.747425 2.696127 2.767889 2.605559 2.823733 2.678586 2.896014 2.971974 3.174125 2.990950 2.978844 2.653940 2.699156 2.658363 2.748008 2.737738 2.901307 3.391373 2.962679 3.443301 5.112937 5.139671 57.412494 57.404526 57.405784 57.392536 57.373581 80.074066 80.075480 105.846036 105.844860 4.526791117643D+02 PT664.100S Tue Dec 5 20:45:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C H H H H H H H H -0.199788 -0.215574 -0.377385 -0.620169 -0.177068 -0.460060 -0.514181 0.142674 0.188791 0.257407 0.241749 0.234068 0.249986 0.255021 0.340184 0.337875 0.316470 0.00000 -9.99928 -9.97122 -9.93155 -9.91679 -0.96879 -0.94254 -0.86430 -0.85028 -0.72450 -0.68218 -0.58485 -0.55588 -0.54115 -0.51870 -0.47495 -0.44678 -0.40907 -0.39982 -0.38565 -0.37360 -0.36230 -0.35485 -0.33775 -0.33593 -0.30227 -0.25203 -0.22776 -0.21490 -0.19807 -0.04394 -0.01811 0.02799 0.06628 0.07816 0.08595 0.09341 0.10982 0.11661 0.14190 0.15121 0.16605 0.17782 0.19500 0.20596 0.22965 0.24531 0.25983 0.26828 0.27685 0.29225 0.30640 0.33020 0.34343 0.35813 0.36910 0.38111 0.39725 0.40604 0.42551 0.43411 0.45870 0.47858 0.48915 0.49688 0.52945 0.58333 0.59991 0.67437 0.71135 0.75477 0.76757 0.76776 0.78735 0.82218 0.83885 0.86069 0.88000 0.91771 0.91847 0.94182 0.95666 1.03700 1.07798 1.08832 1.13124 1.16269 1.20112 1.30758 1.32570 1.47075 1.64139 1.68108 22.36838 22.43639 22.53789 22.59211 22.63321 31.42203 31.47877 41.52667 41.55969 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 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 -18.75502 -18.72985 -14.04453 -14.02426 -10.02558 -9.99928 -9.97122 -9.93155 -9.91679 -0.96879 -0.94254 -0.86430 -0.85028 -0.72450 -0.68218 -0.58485 -0.55588 -0.54115 -0.51870 -0.47495 -0.44678 -0.40907 -0.39982 -0.38565 -0.37360 -0.36230 -0.35485 -0.33775 -0.33593 -0.30227 -0.25203 -0.22776 -0.21490 -0.19807 -0.04394 -0.01811 0.02799 0.06628 0.07816 0.08595 0.09341 0.10982 0.11661 0.14190 0.15121 0.16605 0.17782 0.19500 0.20596 0.22965 0.24531 0.25983 0.26828 0.27685 0.29225 0.30640 0.33020 0.34343 0.35813 0.36910 0.38111 0.39725 0.40604 0.42551 0.43411 0.45870 0.47858 0.48915 0.49688 0.52945 0.58333 0.59991 0.67437 0.71135 0.75477 0.76757 0.76776 0.78735 0.82218 0.83885 0.86069 0.88000 0.91771 0.91847 0.94182 0.95666 1.03700 1.07798 1.08832 1.13124 1.16269 1.20112 1.30758 1.32570 1.47075 1.64139 1.68108 22.36838 22.43639 22.53789 22.59211 22.63321 31.42203 31.47877 41.52667 41.55969 0.00001 0.58056 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00970 -0.10489 0.05885 -0.01087 -0.00399 -0.03031 -0.01537 -0.01084 0.01084 0.01413 0.00777 0.03111 -0.01070 -0.02345 0.02173 -0.00876 0.01043 0.00711 0.04551 -0.02145 0.00088 -0.00013 -0.00041 0.00008 -0.00100 -0.00084 0.00007 0.00747 0.00955 -0.00061 0.00304 0.00725 0.00034 0.01933 -0.00261 -0.00582 0.00215 -0.00309 -0.04152 0.02252 0.00415 0.01595 -0.00606 0.01228 0.02711 -0.00231 -0.00724 -0.00639 0.00472 -0.00280 -0.00622 0.00407 0.01042 -0.00468 -0.01104 -0.00481 -0.00405 -0.01251 0.02105 0.01003 0.01598 -0.01948 0.00691 0.00329 0.00185 -0.00560 0.00159 -0.00363 0.00101 0.00452 0.00368 -0.00158 0.00349 0.01046 0.00355 -0.00044 -0.00298 -0.00894 0.00895 0.00477 -0.00532 0.00313 0.01485 0.00179 -0.00311 -0.02318 -0.04863 0.14207 -0.00297 -0.00357 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0.00035 0.00004 0.00010 0.00080 -0.01081 -0.00042 0.00325 0.00941 0.00069 0.00809 0.03475 0.05288 -0.00234 0.11743 0.00718 -0.03466 0.00899 0.03167 0.04668 0.00953 0.06876 -0.01980 -0.03340 -0.04318 -0.01574 0.01932 0.08517 0.00796 -0.01996 0.00897 0.01787 -1.12276 0.43784 -0.95743 -0.59762 0.15834 -0.26363 0.88927 -0.43976 0.22409 -0.27204 0.08246 -0.45144 -0.38732 -0.36375 -0.77598 0.42996 0.29788 -0.58302 -0.24110 -0.17493 -0.17659 -0.34949 -0.10654 0.19716 0.06314 0.30402 0.26111 -0.65776 -0.16628 -0.53306 0.44518 -0.38382 -0.28016 0.33351 -0.27054 0.39595 0.16527 -0.39803 0.23874 1.03191 0.62005 -1.66758 0.15332 -1.05196 0.21519 0.95173 0.26013 -1.27328 0.67522 -0.09461 -0.84353 0.07976 -0.48257 0.25824 -0.29787 0.24572 0.58828 -0.42844 -0.01767 -0.04762 -0.08179 0.00252 -0.03752 -0.02078 0.00917 -0.02262 -0.03040 -0.00499 0.00482 -0.00255 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 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 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 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 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 1.13252 0.85919 0.97522 0.84752 1.07685 1.22749 1.07376 0.28227 0.38396 0.38398 1.13253 0.85919 0.97496 0.85479 1.30138 1.03564 1.03784 0.45758 0.21827 0.38476 1.15916 0.83117 0.82618 0.70634 0.97656 0.98926 1.14849 0.13762 0.19888 0.41026 1.15913 0.83131 0.82636 0.72220 0.98327 0.98120 1.17777 0.20865 0.18238 0.53215 1.17433 0.81415 0.73342 0.57241 0.82921 0.84096 0.93478 0.03003 0.04290 0.17030 1.17429 0.81428 0.72510 0.63462 0.86904 0.88880 0.90205 0.11252 0.16323 0.16789 1.17425 0.81422 0.72671 0.64494 0.86070 0.87979 0.94103 0.07886 0.14027 0.25009 1.17460 0.81419 0.79229 0.23320 0.83469 0.88736 0.74541 0.06547 0.14133 0.15293 1.17460 0.81411 0.79569 0.23139 0.88511 0.85676 0.72260 0.12143 0.03969 0.15910 0.51211 0.22985 0.51203 0.24547 0.51456 0.27163 0.50952 0.23607 0.50844 0.24763 0.48049 0.16648 0.48632 0.17026 0.49226 0.18172 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C H H H H H H H H -0.242757 -0.256938 -0.383908 -0.604432 -0.142484 -0.451811 -0.510857 0.158527 0.199499 0.258039 0.242506 0.213819 0.254407 0.243925 0.353025 0.343420 0.326021 0.00000 1.82571863e+00 2.22866022e+00 3.06817355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6405 5.6647 0.7799 7.3642 -58.3650 -53.6450 -52.1807 2.9202 -2.4432 -0.8129 -3.6348 1.0853 2.5495 2.9202 -2.4432 -0.8129 75.0796 6.5958 -8.4653 -8.6611 36.1456 0.4244 -6.5042 -0.8959 -0.2393 4.5503 -1069.9404 -382.6040 -111.3628 12.7984 -92.9028 49.6669 27.8293 -57.5588 24.7313 -270.1063 -216.0507 -81.9103 5.4670 -24.6981 1.0420 0 -454.7586891 2.703E-9 1.709E-5 -2.7023696,0.8068575,1.8955121,2.1711135,-1.8164682,-0.6043569 C01 [X(C5H8N2O2)] 1.8257186 2.2286602 0.3068174 @ -0.000003385 0.000001364 0.000016009 0.000023735 0.000013605 -0.000002144 -0.000002883 0.000007342 0.000023562 -0.000000470 0.000010498 0.000004103 0.000016102 -0.000051576 0.000035246 -0.000008316 0.000032976 -0.000018481 0.000000504 -0.000009804 0.000038193 0.000008380 -0.000023078 -0.000045167 -0.000027962 -0.000006344 -0.000028338 -0.000009052 0.000023382 -0.000009740 0.000006378 -0.000002245 0.000009434 0.000002403 -0.000000560 -0.000000834 -0.000006898 -0.000012587 -0.000000044 -0.000008694 -0.000002174 -0.000007649 0.000001426 -0.000002694 -0.000010171 0.000004395 0.000012520 -0.000006191 0.000004338 0.000009375 0.000002213 120.06569999999999 AuxInfo=1/0/N:6,7,5,8,9,4,3,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCCC3C3HHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s2s4s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000220461 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:6,7,5,8,9,4,3,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCCC3C3HHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s2s4s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22344.inp" -scrdir="/scratch/" chk=000220461-Freq.chk nprocshared=4 mem=3GB #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 000220461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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| 0.000172 0.000037 0.021661 0.005400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.374756e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 447.5292870875 106 248 106 34 34 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,5,8,9,4,3,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCCC3C3HHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s2s4s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.923131 0.000000 2.363442 2.762775 0.000000 5.891474 2.324562 3.710333 0.000000 3.611939 2.458436 1.464523 2.471159 0.000000 3.657182 3.691987 2.370235 3.038009 1.565983 0.000000 2.513929 4.614979 2.354240 4.498229 2.447686 1.550259 0.000000 1.258824 4.043650 1.388841 4.716381 2.403590 2.444746 1.545643 0.000000 4.737069 1.264778 2.471869 1.381631 1.543104 2.641690 3.811682 3.639483 0.000000 4.171447 3.043195 2.131108 2.820440 1.113423 2.205292 2.957747 3.014064 2.146953 0.000000 4.035169 3.662886 2.875623 2.944728 2.197529 1.104855 2.188702 2.941423 2.715584 3.071654 0.000000 4.582142 4.376096 3.303195 3.167158 2.231558 1.103883 2.226829 3.385116 3.177370 2.421365 1.793140 0.000000 2.770782 5.343030 3.211753 5.175814 3.387246 2.235544 1.101182 2.181299 4.582893 4.011570 2.429719 2.827929 0.000000 2.950949 5.337318 2.958231 5.096857 2.976048 2.219565 1.106197 2.170435 4.473278 3.093444 3.084556 2.461779 1.782236 0.000000 2.711312 2.475309 1.022094 4.035888 2.176190 3.321325 3.342127 2.134120 2.668879 2.725823 3.692467 4.246342 4.126311 3.924169 0.000000 6.728032 2.560091 4.530322 1.020068 3.410832 4.018645 5.469861 5.601577 2.072637 3.743486 3.788076 4.145730 6.099207 6.107351 4.699315 0.000000 6.074863 3.243215 4.037267 1.018695 2.638617 2.758583 4.297539 4.840868 2.109113 2.842576 2.737626 2.551849 4.932278 4.782397 4.567669 1.758463 0.000000 C5H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,5,8,9,4,3,1,2/CRV:4.3,5.3,8.1,9.1/rA:17O1O1NNCCCC3C3HHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s2s4s5;s5;s6;s6;s7;s7;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;; 3.4204064 1.0727032 0.8546694 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= 2485 NPrTT= 12774 LenC2= 2393 LenP2D= 8892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.53D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -454.509070178778 -454.289008591200 0.220061587579 -454.674768626776 -0.385760035577 -454.731997662418 -0.057229035642 -454.754943333887 -0.022945671469 -454.758392673898 -0.003449340011 -454.758703868022 -0.000311194124 -454.758745205949 -0.000041337927 -454.758748489651 -0.000003283702 -454.758717787355 0.000030702296 -454.758717616406 0.000000170949 -454.758717915918 -0.000000299512 -454.758717934165 -0.000000018247 -454.758717952517 -0.000000018352 -454.758717952802 -0.000000000285 -454.758717952812 -0.000000000009 -454.758717952837 -0.000000000026 -454.758717953 17 4.526789440759e+02 -1.958601558427e+03 6.036346093109e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17082877. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17077435. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 1.12D+02 6.21D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 5.45D+01 2.26D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 1.93D-01 5.32D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 1.90D-04 1.64D-03. 30 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 1.57D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 8.80D-13 9.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 238 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.486 3.794 73.883 2.324 1.808 46.405 145.236 14.044 141.488 10.093 8.788 75.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT336.300S Tue Dec 5 20:47:09 2017 -18.75502 -18.72986 -14.04453 -14.02428 -10.02558 -9.99929 -9.97122 -9.93155 -9.91680 -0.96879 -0.94254 -0.86431 -0.85029 -0.72451 -0.68218 -0.58485 -0.55588 -0.54116 -0.51870 -0.47495 -0.44678 -0.40907 -0.39983 -0.38565 -0.37360 -0.36230 -0.35486 -0.33775 -0.33593 -0.30227 -0.25203 -0.22776 -0.21490 -0.19808 -0.04394 -0.01811 0.02799 0.06627 0.07815 0.08595 0.09341 0.10981 0.11661 0.14190 0.15121 0.16604 0.17777 0.19499 0.20596 0.22964 0.24530 0.25982 0.26825 0.27681 0.29225 0.30634 0.33020 0.34342 0.35814 0.36908 0.38109 0.39727 0.40602 0.42551 0.43407 0.45868 0.47859 0.48913 0.49684 0.52944 0.58332 0.59990 0.67436 0.71134 0.75476 0.76757 0.76777 0.78734 0.82219 0.83882 0.86070 0.88000 0.91769 0.91847 0.94182 0.95666 1.03699 1.07798 1.08831 1.13122 1.16267 1.20113 1.30757 1.32571 1.47075 1.64137 1.68108 22.36837 22.43638 22.53789 22.59211 22.63320 31.42203 31.47875 41.52667 41.55968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C H H H H H H H H -0.242742 -0.256903 -0.383823 -0.604495 -0.142548 -0.451790 -0.510967 0.158503 0.199499 0.258045 0.242510 0.213826 0.254439 0.243967 0.353023 0.343427 0.326031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.242742 -0.256903 -0.030800 0.064963 0.115496 0.004546 -0.012561 0.158503 0.199499 0.00000 1.74525218e+00 2.26473057e+00 4.68214694e-01 8.84857670e+01 3.79432239e+00 7.38825145e+01 2.32402420e+00 1.80777365e+00 4.64054625e+01 -0.0009 -0.0008 0.0004 6.2147 10.1476 13.1135 51.3761 94.6621 147.6448 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 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 51.2924 94.6354 147.6400 186.1014 310.5750 375.7549 444.9409 496.2710 512.5739 535.4045 585.6024 598.5752 629.3410 657.3225 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