Gaussian 09 GINC-KIMIK2124 CBGUSER 000078618 EM64L-G09RevD.01 13-Jun-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 76.0562 0 1 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/rA:16NNCCCCHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14914.inp" -scrdir="/scratch/" chk=000078618.chk nprocshared=8 mem=31GB #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 000078618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 7 3 8 4 5 6 9 10 11 12 13 14 15 16 1.4174 1.4369 1.0188 1.437 1.019 1.5193 1.4692 1.5194 1.0969 1.0981 1.097 1.0953 1.0957 1.0943 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 3 1 1 2 2 4 3 3 3 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 4 5 4 5 5 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 108.6265 111.6873 108.5616 111.5291 116.557 119.3859 116.1175 119.8895 114.6937 111.6607 109.3217 111.1777 109.3689 108.7836 106.3765 112.5218 111.5551 111.1493 106.5144 106.8795 107.9368 111.7282 111.3296 110.0367 108.084 107.4386 108.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 9 9 9 10 10 10 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 4 5 4 5 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 150.3457 -6.1592 -150.9929 -153.5584 -8.6279 -85.1274 153.7149 36.5692 -151.9055 86.9368 -30.209 61.3437 -59.814 -176.9597 -44.5534 75.0942 -164.3847 24.5892 144.2368 -95.2421 169.9904 -70.362 50.1591 -65.4088 55.5443 175.3343 55.7215 176.6746 -63.5354 171.522 -67.5249 52.2651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1583 LenP2D= 6127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.41D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00512 0.00543 0.02443 0.03047 0.03604 0.04151 0.04912 0.05465 0.05527 0.05648 0.06116 0.06147 0.08527 0.12364 0.13991 0.15725 0.15955 0.15986 0.16001 0.16019 0.16099 0.16224 0.17153 0.18881 0.22019 0.23545 0.30502 0.31238 0.33910 0.34009 0.34085 0.34194 0.34227 0.34280 0.34302 0.34511 0.35034 0.36653 0.39755 0.44525 0.44585 RFO step: Lambda=-7.31331262D-07. 1 2 3 0.00167577 0.00000176 0.00000000 0.00000192 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.99285 2.84666 1.97410 2.84444 1.97365 2.88827 2.87356 2.92134 2.09351 2.09145 2.08616 2.08752 2.09022 2.08833 2.08991 2.08748 1.80626 1.91109 1.80811 1.91345 2.07681 1.98567 1.97694 2.08050 2.04678 1.98195 1.89789 1.88085 1.91727 1.92455 1.85675 1.92465 1.93910 1.93269 1.87720 1.90177 1.88693 1.95214 1.94240 1.92919 1.88017 1.87585 1.88108 2.62374 -0.15817 -2.68424 -2.68409 -0.16606 -1.32131 2.82168 0.81580 -2.56864 1.57435 -0.43152 1.18366 -0.95654 -2.96242 -0.49351 1.58620 -2.59980 0.75868 2.83839 -1.34761 -3.03080 -0.95110 1.14609 -1.11464 0.98939 3.07906 1.01483 3.11886 -1.07465 3.05578 -1.12338 0.96629 -0.00011 0.00016 0.00005 0.00021 0.00002 -0.00006 0.00023 -0.00007 0.00003 -0.00001 -0.00006 0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00007 0.00005 -0.00006 0.00002 -0.00003 0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00009 0.00000 0.00007 0.00007 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00005 -0.00005 0.00001 0.00011 -0.00006 -0.00006 -0.00005 0.00006 0.00006 0.00007 0.00000 0.00000 0.00001 0.00011 0.00009 0.00008 -0.00007 -0.00009 -0.00010 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00146 0.00054 0.00015 0.00082 0.00018 0.00009 0.00095 0.00005 0.00008 -0.00001 -0.00013 0.00006 0.00000 0.00007 0.00007 0.00004 0.00099 0.00031 0.00061 0.00035 0.00034 -0.00052 0.00004 0.00003 0.00042 0.00041 -0.00073 -0.00049 0.00007 0.00052 0.00019 -0.00043 -0.00123 0.00011 0.00071 0.00069 0.00021 -0.00009 -0.00016 0.00009 -0.00001 0.00021 -0.00002 0.00007 0.00166 0.00115 0.00078 0.00169 -0.00003 0.00014 0.00055 0.00091 0.00109 0.00149 0.00017 0.00034 0.00075 0.00141 0.00123 0.00075 0.00012 -0.00006 -0.00053 0.00093 0.00075 0.00027 0.00080 0.00062 0.00054 0.00019 0.00001 -0.00006 0.00078 0.00059 0.00052 -0.00037 0.00038 -0.00002 0.00029 -0.00011 -0.00030 0.00007 -0.00029 0.00004 -0.00002 -0.00013 0.00003 -0.00013 -0.00005 -0.00001 -0.00008 -0.00058 0.00012 0.00013 -0.00103 0.00022 -0.00032 -0.00021 -0.00036 0.00053 -0.00022 0.00037 0.00029 -0.00002 -0.00029 -0.00012 -0.00020 0.00025 -0.00010 -0.00006 0.00022 -0.00010 -0.00007 0.00020 -0.00020 0.00003 -0.00002 0.00006 0.00079 -0.00027 -0.00112 0.00107 0.00122 0.00096 0.00086 0.00066 0.00135 0.00125 0.00104 0.00154 0.00144 0.00124 0.00175 0.00170 0.00167 0.00115 0.00110 0.00107 0.00103 0.00098 0.00095 0.00111 0.00124 0.00132 0.00142 0.00156 0.00163 0.00110 0.00124 0.00131 -0.00183 0.00092 0.00013 0.00111 0.00007 -0.00020 0.00102 -0.00025 0.00012 -0.00003 -0.00027 0.00009 -0.00013 0.00002 0.00006 -0.00004 0.00040 0.00042 0.00074 -0.00068 0.00055 -0.00085 -0.00016 -0.00034 0.00096 0.00019 -0.00036 -0.00021 0.00005 0.00024 0.00008 -0.00062 -0.00098 0.00001 0.00064 0.00091 0.00011 -0.00016 0.00004 -0.00012 0.00002 0.00019 0.00004 0.00085 0.00139 0.00003 0.00186 0.00291 0.00093 0.00100 0.00121 0.00226 0.00233 0.00254 0.00171 0.00178 0.00199 0.00316 0.00293 0.00242 0.00128 0.00105 0.00054 0.00196 0.00173 0.00122 0.00191 0.00186 0.00186 0.00162 0.00156 0.00157 0.00188 0.00183 0.00183 2.99101 2.84758 1.97423 2.84554 1.97372 2.88807 2.87458 2.92109 2.09363 2.09141 2.08589 2.08760 2.09009 2.08835 2.08998 2.08744 1.80666 1.91152 1.80885 1.91277 2.07736 1.98482 1.97677 2.08017 2.04774 1.98214 1.89753 1.88064 1.91732 1.92478 1.85683 1.92403 1.93812 1.93270 1.87784 1.90268 1.88704 1.95198 1.94245 1.92907 1.88019 1.87604 1.88112 2.62459 -0.15678 -2.68422 -2.68224 -0.16315 -1.32038 2.82268 0.81701 -2.56637 1.57668 -0.42899 1.18537 -0.95476 -2.96043 -0.49035 1.58913 -2.59738 0.75996 2.83944 -1.34707 -3.02884 -0.94937 1.14732 -1.11273 0.99125 3.08093 1.01645 3.12042 -1.07308 3.05766 -1.12155 0.96812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000062 0.006499 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108078e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 7 3 8 4 5 6 9 10 11 12 13 14 15 16 1.5837 1.5064 1.0446 1.5052 1.0444 1.5284 1.5206 1.5459 1.1078 1.1067 1.1039 1.1047 1.1061 1.1051 1.1059 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 2 3 1 3 1 1 2 2 4 3 3 3 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 4 5 4 5 5 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 103.4912 109.4977 103.5969 109.6328 118.9922 113.7703 113.2702 119.2041 117.2716 113.5575 108.7409 107.7647 109.8517 110.2684 106.3842 110.2744 111.1024 110.7351 107.5555 108.9634 108.1132 111.8496 111.2915 110.5343 107.7258 107.4784 107.778 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 7 7 7 8 8 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 9 9 9 10 10 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 4 5 4 5 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 150.3293 -9.0626 -153.7959 -153.7872 -9.5144 -75.7056 161.6701 46.7419 -147.172 90.2037 -24.7245 67.8187 -54.8057 -169.7339 -28.276 90.8823 -148.9575 43.4694 162.6277 -77.2121 -173.6522 -54.4939 65.6663 -63.8641 56.6879 176.4173 58.1454 178.6975 -61.5731 175.083 -64.3649 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 76.0562 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/rA:16NNCCCCHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.417388 0.000000 1.436864 1.436951 0.000000 2.514899 2.508999 1.519268 0.000000 2.508920 2.515416 1.469161 2.516259 0.000000 3.278654 3.772497 2.514120 1.519391 3.037235 0.000000 1.018845 1.992364 2.045628 2.529412 3.328267 3.189249 0.000000 1.991669 1.018958 2.043953 3.350176 2.569125 4.546067 2.785551 0.000000 3.388607 2.986213 2.148056 1.096899 2.773732 2.148768 3.518528 3.694638 0.000000 2.670518 2.631487 2.172397 1.098075 3.458217 2.142137 2.302277 3.618069 1.757315 0.000000 2.741745 2.659188 2.143956 3.472465 1.097016 4.080343 3.718482 2.289134 3.731885 4.295738 0.000000 2.930554 3.368307 2.130870 2.877393 1.095327 2.818790 3.638305 3.500481 3.274932 3.864979 1.756788 0.000000 3.417417 3.080313 2.126179 2.718123 1.095714 3.299573 4.156503 3.115043 2.525000 3.726071 1.761269 1.771878 0.000000 3.791568 4.236458 2.830029 2.176483 2.786879 1.094295 3.946730 4.835899 2.481036 3.065004 3.840212 2.329336 2.885603 0.000000 3.032214 3.907773 2.747143 2.171942 3.346111 1.094834 2.810585 4.672612 3.069669 2.543332 4.250697 2.956190 3.899882 1.771985 0.000000 4.194970 4.593127 3.460465 2.155682 4.056153 1.094791 3.926765 5.441467 2.505972 2.425622 5.122239 3.863100 4.160528 1.764682 1.772216 0.000000 5.6387825 2.9219735 2.4248845 -9.88431 -0.99664 -0.72266 -0.67785 -0.65119 -0.58141 -0.51782 -0.45092 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-0.00219 -0.00576 -0.00630 0.00011 -0.00045 -0.00017 0.00075 -0.00006 0.00058 0.00394 0.00956 -0.00757 0.01470 0.00659 0.02953 -0.01845 0.00115 0.02622 0.06282 0.00273 0.04404 -0.04205 -0.09687 -0.11360 -0.12375 0.00827 0.03340 0.01816 -0.53756 -0.12746 0.07287 -0.42625 0.39956 0.22883 -0.09136 0.08071 0.68321 0.34909 1.55168 0.95395 1.18359 -0.32515 -0.05739 0.49904 -0.07281 0.52081 0.08652 -0.44927 -0.06112 0.02711 0.23806 0.77746 0.03560 -0.47354 -0.70611 -0.18436 -0.01048 0.29669 -1.08758 -0.14902 0.03238 -0.01179 -0.43265 0.61989 -1.33365 -0.66352 0.42679 -0.22830 -0.82371 -1.06367 -0.16351 1.80870 0.83454 -0.37684 -0.55243 0.26958 0.06473 -0.20582 -0.08086 -0.11767 -0.04008 0.09246 0.01721 0.03343 -0.00003 -0.00007 -0.00018 -0.00018 -0.00006 -0.00041 0.00167 0.05119 0.03612 0.05564 0.10354 -0.03865 -0.04926 0.01069 -0.01084 -0.12231 -0.01487 0.18777 0.04922 0.06334 0.02236 0.15383 -0.02318 0.00729 -0.02908 -0.01928 -0.01379 0.00068 -0.00790 -0.03470 -0.04720 0.02125 -0.07818 -0.04940 -0.03396 0.09389 -0.01644 -0.08320 -0.01143 -0.01145 -0.03186 -0.02848 -0.03408 0.05967 -0.11793 -0.01220 0.04222 -0.05154 0.03843 0.02649 0.01897 -0.09886 0.01761 0.05892 -0.00615 0.02466 0.06976 0.06787 -0.14813 0.01116 0.28516 0.07099 -0.00442 0.29062 0.09435 -0.73058 -0.66950 0.22158 0.08305 0.88952 -0.43362 0.07804 0.26553 0.01700 0.01818 0.01510 -0.00103 -0.00527 -0.00253 0.00540 0.00022 0.00074 0.00129 -0.00009 0.00030 0.00348 -0.00840 0.00330 -0.00004 -0.00444 0.03404 -0.00758 -0.00915 -0.00646 0.00302 -0.06299 -0.02601 0.15403 0.03200 0.03497 0.01508 0.12305 -0.02871 -0.00810 -0.23905 -0.24455 0.00111 -0.60561 0.00269 -0.40734 -0.77963 0.42355 -0.42488 -1.02869 -0.17978 1.02632 -0.71703 -1.01198 0.33379 0.29301 -0.00240 -0.30102 -0.25381 0.61526 -0.88971 -0.20582 0.25857 -0.08077 0.45226 -0.22017 0.66176 -1.15494 -0.49493 0.45095 0.54863 -0.38591 -0.00176 0.60030 -0.55435 0.59923 -0.97510 -0.37533 0.30045 -0.94527 -0.31300 1.21815 1.06121 -0.87890 -0.31715 -1.74464 0.71691 0.57731 -0.16433 0.36372 -0.09313 -0.09534 -0.00632 0.09741 0.02288 -0.04223 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|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 1.15971 0.83035 0.88326 0.85490 1.00410 1.00166 0.95394 0.24588 0.15914 0.25149 1.15973 0.83031 0.88454 0.85796 0.92463 1.11121 0.92082 0.11295 0.33049 0.21825 1.17426 0.81411 0.76908 0.36837 0.85152 0.90527 0.84287 -0.02089 0.01501 0.01450 1.17425 0.81420 0.72810 0.59870 0.86427 0.91833 0.90305 0.05153 0.21819 0.17078 1.17415 0.81428 0.72758 0.68161 0.93836 0.88499 0.93628 0.23913 0.12808 0.24013 1.17420 0.81438 0.72500 0.67243 0.89574 0.92796 0.90550 0.17418 0.22899 0.18463 0.51440 0.21343 0.51446 0.21963 0.51740 0.26320 0.51611 0.26571 0.51203 0.26673 0.51241 0.24245 0.51196 0.26602 0.51665 0.25636 0.51454 0.26266 0.51489 0.26052 1.4326 -0.9960 0.3478 1.7791 -38.2200 -35.8840 -41.5506 3.0617 -0.7410 -2.4420 0.3315 2.6676 -2.9991 3.0617 -0.7410 -2.4420 -15.5355 7.6239 3.2688 -2.4401 -4.0768 3.8603 3.1276 -0.2679 -3.6039 2.9429 -430.6075 -221.5716 -124.2253 9.0336 0.1114 -6.3448 -5.4405 -1.0212 -4.1718 -112.7201 -104.6765 -55.7115 -2.3593 5.7186 0.4417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/rA:16NNCCCCHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.583746 0.000000 1.506388 1.505211 0.000000 2.614790 2.533666 1.528409 0.000000 2.535368 2.609890 1.520623 2.603500 0.000000 3.331039 3.837431 2.571872 1.545907 3.235967 0.000000 1.044647 2.090812 2.100228 2.625906 3.384725 3.192897 0.000000 2.092070 1.044410 2.100677 3.386547 2.627541 4.642546 2.855112 0.000000 3.506648 3.027943 2.156705 1.107839 2.820473 2.186389 3.648767 3.739204 0.000000 2.771997 2.535858 2.143161 1.106746 3.508470 2.190915 2.433592 3.543220 1.773104 0.000000 2.600037 2.789378 2.166652 3.534469 1.103946 4.168102 3.606770 2.439791 3.847175 4.304639 0.000000 3.063442 3.522807 2.177647 2.852866 1.104666 2.920006 3.777643 3.660444 3.121866 3.879571 1.781755 0.000000 3.429546 3.033069 2.174104 2.929681 1.106095 3.731229 4.234583 2.955301 2.710101 3.840899 1.798818 1.789826 0.000000 3.801187 4.339862 2.888564 2.209679 2.996438 1.105096 3.911285 4.972608 2.540563 3.119345 3.946744 2.364407 3.419263 0.000000 3.058844 3.969808 2.825614 2.203300 3.590383 1.105935 2.744614 4.776356 3.113529 2.578186 4.319736 3.232185 4.330977 1.785647 0.000000 4.284955 4.646479 3.521236 2.192731 4.243952 1.104646 3.982580 5.525635 2.542405 2.508913 5.224822 3.930189 4.588772 1.781789 1.785877 0.000000 5.1609237 2.7611043 2.3296170 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1583 LenP2D= 6080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.86D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -267.313142968638 -267.367630035672 -0.054487067034 -267.469634266485 -0.102004230813 -267.469562683822 0.000071582662 -267.470042776564 -0.000480092742 -267.470075122119 -0.000032345554 -267.470077689767 -0.000002567648 -267.470083536602 -0.000005846835 -267.470083543851 -0.000000007249 -267.470083577828 -0.000000033977 -267.470083582687 -0.000000004858 -267.470083582838 -0.000000000152 -267.470083582846 -0.000000000008 -267.470083582845 0.000000000001 -267.470083583 14 2.668494118748e+02 -1.133199363837e+03 3.434244045063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192348. IVT= 38902 IEndB= 38902 NGot= 4160749568 MDV= 4155460247 LenX= 4155460247 LenY= 4155453406 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63615710e-01 -3.91844859e-01 1.36829476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007164187 0.005349266 -0.088674849 -0.038391930 0.022448331 0.076262639 0.045738020 -0.001718914 0.019461476 -0.001608282 -0.000856821 0.007482494 -0.001160296 -0.028210429 -0.009240695 0.007269007 -0.000245396 -0.002365384 0.004788811 0.014387252 -0.004494400 -0.013768606 -0.008052533 0.001870305 0.000937172 -0.001887438 0.006928410 -0.005749542 0.004842001 0.001336045 -0.005535143 -0.000466872 -0.002656402 0.004011814 -0.002457067 -0.003804693 0.002673515 -0.001899697 0.005554024 0.002255472 -0.006132057 -0.001236580 -0.000508578 0.002121371 -0.007065086 0.006212751 0.002779002 0.000642695 0.088674849 0.020459099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -267.489731671845 -267.489834605044 -0.000102933199 -267.489833317519 0.000001287525 -267.489835004213 -0.000001686694 -267.489935544775 -0.000100540562 -267.489935550751 -0.000000005976 -267.489935604026 -0.000000053275 -267.489935620727 -0.000000016701 -267.489935624585 -0.000000003858 -267.489935624643 -0.000000000058 -267.489935624647 -0.000000000004 -267.489935624647 0.000000000001 -267.489935625 12 2.661638940923e+02 -1.117295093647e+03 3.359844508369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192348. IVT= 38902 IEndB= 38902 NGot= 4160749568 MDV= 4155460247 LenX= 4155460247 LenY= 4155453406 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= 3240 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 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 -14.014708 -14.014424 -9.964648 -9.902434 -9.894577 -9.891362 -0.924575 -0.709898 -0.670095 -0.652641 -0.581847 -0.502923 -0.434879 -0.420876 -0.402491 -0.385967 -0.348612 -0.347696 -0.323606 -0.310841 -0.294638 -0.290645 -0.231061 -0.200981 0.017269 0.060255 0.068001 0.103590 0.105352 0.113713 0.116907 0.134684 0.137497 0.152552 0.176693 0.190661 0.197456 0.206071 0.214498 0.230734 0.267493 0.274622 0.280910 0.313010 0.345311 0.378765 0.386495 0.399408 0.438500 0.450636 0.456516 0.499375 0.520719 0.531590 0.574140 0.629356 0.658652 0.665962 0.771403 0.882211 0.907988 0.923126 0.960621 0.997574 1.040918 1.074396 1.101860 1.103658 1.129174 1.164865 1.225630 1.332673 1.392458 1.394866 22.438099 22.587425 22.635273 22.653777 31.438680 31.495878 22.048173 22.048016 15.959233 15.957467 15.955781 15.957829 1.776191 1.412285 1.775825 1.622190 1.385528 1.509160 1.222174 1.251871 0.981477 1.094270 1.167003 1.049073 1.187395 1.361144 1.296275 1.525619 1.721508 1.816456 2.269973 1.708065 1.206915 1.136961 1.305180 1.061417 1.238033 1.360329 1.135517 1.111846 1.117302 0.946316 1.305528 1.297074 1.108502 1.286380 1.299864 1.359094 1.256117 1.876185 1.728729 1.981075 2.345795 2.204207 2.111977 2.379401 2.320414 1.846144 1.700701 1.865589 1.648103 1.961139 2.045555 2.103572 2.367095 3.031765 3.154691 3.012004 2.922151 3.012328 2.573291 2.596995 2.532976 2.624401 2.584146 2.701459 2.647112 2.921424 3.874086 3.610794 57.419703 57.403199 57.381170 57.384202 80.065108 80.076911 2.661638940923D+02 PT403.900S 2017-06-13T08:47:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.344445 -0.350882 0.265901 -0.441404 -0.764590 -0.703016 0.272175 0.265906 0.219403 0.218175 0.221232 0.245142 0.222015 0.226997 0.222802 0.224588 0.00000 -9.89136 -0.92457 -0.70990 -0.67009 -0.65264 -0.58185 -0.50292 -0.43488 -0.42088 -0.40249 -0.38597 -0.34861 -0.34770 -0.32361 -0.31084 -0.29464 -0.29064 -0.23106 -0.20098 0.01727 0.06025 0.06800 0.10359 0.10535 0.11371 0.11691 0.13468 0.13750 0.15255 0.17669 0.19066 0.19746 0.20607 0.21450 0.23073 0.26749 0.27462 0.28091 0.31301 0.34531 0.37877 0.38650 0.39941 0.43850 0.45064 0.45652 0.49938 0.52072 0.53159 0.57414 0.62936 0.65865 0.66596 0.77140 0.88221 0.90799 0.92313 0.96062 0.99757 1.04092 1.07440 1.10186 1.10366 1.12917 1.16486 1.22563 1.33267 1.39246 1.39487 22.43810 22.58742 22.63527 22.65378 31.43868 31.49588 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 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0.06451 -0.01976 0.00718 -0.09955 -0.32017 -0.14129 -0.62927 0.20825 -0.25684 -0.17379 0.26846 -0.58740 1.45429 0.00437 -0.38668 -0.00651 0.85886 -1.08597 -0.47775 -0.08502 -0.09774 0.33465 0.36641 -0.72276 0.20621 -0.11392 0.37786 -0.49753 -0.33946 0.14592 -0.36304 -1.14908 0.61260 0.45482 -0.33451 -0.01145 0.41579 -0.42323 -0.97263 -0.63982 -0.18095 -0.28381 -1.09724 -0.40819 -1.08861 0.48561 1.44723 -1.09985 -1.15120 0.31068 0.41257 -0.45842 -0.16736 -0.09161 -0.10742 0.02121 0.08813 0.03419 -0.03755 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|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 1.16012 0.83002 0.90502 0.91877 0.98712 0.98930 0.84683 0.29463 0.17478 0.25381 1.16011 0.83001 0.90429 0.92384 0.91432 1.08791 0.82209 0.13036 0.35545 0.24004 1.17447 0.81406 0.76438 0.43068 0.83877 0.88143 0.79644 -0.02093 0.04252 0.02797 1.17429 0.81423 0.72606 0.61650 0.85511 0.91888 0.89227 0.04384 0.20686 0.15896 1.17422 0.81431 0.72588 0.69428 0.93503 0.86300 0.92706 0.24880 0.12681 0.22664 1.17425 0.81441 0.72399 0.68271 0.88670 0.92128 0.89566 0.17708 0.22870 0.18252 0.50460 0.22964 0.50437 0.22956 0.51186 0.27748 0.51085 0.26553 0.50741 0.25784 0.50905 0.25922 0.50760 0.27552 0.51152 0.27311 0.51002 0.27046 0.51053 0.26491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.360391 -0.368407 0.250206 -0.406996 -0.736024 -0.687295 0.265754 0.266071 0.210662 0.223626 0.234749 0.231734 0.216875 0.215368 0.219513 0.224554 0.00000 6.03261965e-01 -3.99118480e-01 1.61581599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5333 -1.0145 0.4107 1.8839 -38.3570 -36.7196 -41.2163 2.9120 -1.1571 -2.7142 0.4073 2.0447 -2.4520 2.9120 -1.1571 -2.7142 -14.4171 6.9442 3.2711 -1.8460 -3.5743 4.6848 1.9818 0.5468 -4.2667 3.2370 -446.0673 -237.9354 -137.3963 0.6992 -0.0384 -12.7314 -3.7671 2.4692 -4.9622 -118.7271 -108.3056 -58.7380 -0.7202 6.7770 -1.7736 0 -267.4899356 1.696E-9 1.438E-4 0.3027838,1.5202023,-1.8229862,2.1650271,-0.8602457,-2.0179735 C01 [X(C4H10N2)] 0.603262 -0.3991185 0.1615816 @ -0.000291384 0.000022340 0.000115047 -0.000189252 0.000236429 -0.000246773 0.000656621 -0.000044110 0.000182620 -0.000006619 0.000033385 -0.000068248 -0.000264570 -0.000406237 -0.000026510 -0.000016993 0.000020094 0.000037666 0.000009470 0.000044002 0.000001685 0.000025379 -0.000072821 0.000025272 0.000003166 -0.000019577 0.000023807 -0.000023819 -0.000013669 0.000005730 0.000049479 0.000084795 -0.000003903 0.000052384 0.000056694 -0.000011734 0.000041349 0.000034948 -0.000033377 -0.000022171 0.000002031 -0.000006568 -0.000001723 0.000022272 -0.000006546 -0.000021317 -0.000000576 0.000011832 76.0562 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/rA:16NNCCCCHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000078618 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/rA:16NNCCCCHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27052.inp" -scrdir="/scratch/" chk=000078618-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 000078618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 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 (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| 0.000628 0.000144 0.026574 0.009064 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.021050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 247.6568174322 80 184 80 24 24 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/rA:16NNCCCCHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.583746 0.000000 1.506388 1.505211 0.000000 2.614789 2.533665 1.528409 0.000000 2.535368 2.609890 1.520623 2.603499 0.000000 3.331040 3.837431 2.571872 1.545908 3.235968 0.000000 1.044647 2.090812 2.100228 2.625906 3.384725 3.192898 0.000000 2.092070 1.044410 2.100676 3.386547 2.627540 4.642546 2.855112 0.000000 3.506649 3.027943 2.156705 1.107839 2.820473 2.186390 3.648768 3.739203 0.000000 2.771997 2.535858 2.143160 1.106746 3.508469 2.190915 2.433592 3.543220 1.773105 0.000000 2.600037 2.789378 2.166651 3.534468 1.103945 4.168101 3.606770 2.439791 3.847175 4.304638 0.000000 3.063442 3.522807 2.177648 2.852866 1.104667 2.920006 3.777643 3.660444 3.121866 3.879571 1.781755 0.000000 3.429546 3.033069 2.174104 2.929681 1.106094 3.731230 4.234583 2.955301 2.710101 3.840899 1.798818 1.789825 0.000000 3.801188 4.339862 2.888565 2.209679 2.996438 1.105096 3.911286 4.972608 2.540563 3.119345 3.946744 2.364407 3.419263 0.000000 3.058845 3.969808 2.825615 2.203300 3.590384 1.105935 2.744614 4.776356 3.113530 2.578186 4.319736 3.232186 4.330978 1.785647 0.000000 4.284955 4.646480 3.521236 2.192731 4.243953 1.104646 3.982580 5.525635 2.542406 2.508913 5.224822 3.930189 4.588772 1.781788 1.785877 0.000000 C4H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/rA:16NNCCCCHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 5.1609240 2.7611041 2.3296166 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= 1596 NPrTT= 7906 LenC2= 1583 LenP2D= 6080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 3.86D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -267.348044616276 -267.397234659952 -0.049190043676 -267.489349216738 -0.092114556786 -267.488350206289 0.000999010449 -267.489870717872 -0.001520511583 -267.489908067304 -0.000037349432 -267.489912646486 -0.000004579183 -267.489912987207 -0.000000340720 -267.489904922808 0.000008064399 -267.489904962362 -0.000000039554 -267.489904960507 0.000000001855 -267.489904963423 -0.000000002916 -267.489904963689 -0.000000000266 -267.489904963707 -0.000000000018 -267.489904963702 0.000000000004 -267.489904964 15 2.661640164823e+02 -1.117295241731e+03 3.359845028525e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 402653184 MDV= 397363887 LenX= 397363887 LenY= 397357046 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= 3240 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6186768. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.64D-15 1.96D-09 XBig12= 5.97D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.64D-15 1.96D-09 XBig12= 2.42D+01 1.24D+00. 48 vectors produced by pass 2 Test12= 2.64D-15 1.96D-09 XBig12= 4.42D-02 3.64D-02. 48 vectors produced by pass 3 Test12= 2.64D-15 1.96D-09 XBig12= 8.51D-06 5.79D-04. 17 vectors produced by pass 4 Test12= 2.64D-15 1.96D-09 XBig12= 1.71D-10 1.54D-06. 2 vectors produced by pass 5 Test12= 2.64D-15 1.96D-09 XBig12= 2.27D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 211 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.176 1.102 56.943 0.847 -1.775 51.708 94.395 5.584 89.883 3.505 -4.604 95.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT202.400S 2017-06-13T08:53:00.000+02:00 -14.01470 -14.01442 -9.96465 -9.90243 -9.89458 -9.89136 -0.92457 -0.70990 -0.67009 -0.65264 -0.58185 -0.50292 -0.43488 -0.42087 -0.40249 -0.38596 -0.34861 -0.34770 -0.32361 -0.31084 -0.29464 -0.29064 -0.23106 -0.20098 0.01727 0.06026 0.06800 0.10359 0.10536 0.11372 0.11691 0.13469 0.13750 0.15257 0.17669 0.19066 0.19746 0.20607 0.21450 0.23073 0.26749 0.27462 0.28091 0.31301 0.34534 0.37878 0.38651 0.39942 0.43851 0.45063 0.45651 0.49938 0.52074 0.53157 0.57415 0.62936 0.65865 0.66598 0.77142 0.88222 0.90799 0.92313 0.96062 0.99758 1.04092 1.07440 1.10186 1.10366 1.12918 1.16486 1.22564 1.33268 1.39246 1.39487 22.43810 22.58742 22.63527 22.65378 31.43868 31.49588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C H H H H H H H H H H -0.360386 -0.368463 0.250386 -0.407125 -0.736036 -0.687159 0.265740 0.266071 0.210663 0.223631 0.234750 0.231722 0.216877 0.215334 0.219471 0.224525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.094647 -0.102392 0.250386 0.027169 -0.052687 -0.027828 0.00000 5.49531043e-01 4.69907255e-01 -1.62984908e-01 6.31764554e+01 1.10227569e+00 5.69434319e+01 8.46743807e-01 -1.77466811e+00 5.17083363e+01 -17.0006 -16.4702 -3.6356 0.0005 0.0007 0.0008 80.5389 184.5845 194.7613 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 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 80.4132 184.5742 194.7399 236.4786 355.0718 363.1276 398.3640 484.0461 621.2048 757.9283 773.4176 789.1058 926.1399 987.5306 1011.6910 1031.8402 1053.2241 1083.2113 1119.3700 1150.2360 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