Gaussian 09 GINC-KIMIK2071 CBGUSER 000290378 EM64L-G09RevD.01 12-Apr-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 138.1024 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s3;s2s3;s4;s3;s4;s2s6;s7;s8s10;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30386.inp" -scrdir="/scratch/" chk=000290378.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 000290378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 2 5 9 4 5 7 6 8 12 9 13 10 14 11 15 16 11 17 18 1.2437 1.3604 1.4218 1.4197 1.4253 1.4304 1.43 1.4281 1.0945 1.367 1.0929 1.3732 1.0893 1.3733 1.0896 1.0947 1.4258 1.0907 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 4 4 5 3 3 6 2 2 3 4 4 9 3 3 10 4 4 11 2 2 6 7 7 11 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 9 9 5 7 7 6 8 8 3 12 12 9 13 13 10 14 14 11 15 15 6 16 16 11 17 17 10 18 18 122.085 118.6734 119.2416 119.3552 119.2728 121.372 118.0654 119.4499 122.4847 121.4805 117.9609 120.5586 120.8215 119.182 119.9965 120.0033 118.8308 121.1659 120.2035 118.7895 121.007 121.0358 115.4081 123.5561 120.7461 120.6735 118.5804 120.3244 120.937 118.7385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 4 4 13 13 3 3 14 14 4 4 15 15 7 7 17 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 5 5 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 12 3 12 6 16 6 16 6 8 6 8 2 12 2 12 10 14 10 14 9 13 9 13 11 15 11 15 2 16 2 16 11 17 11 17 10 18 10 18 8 18 8 18 179.9771 -0.0193 0.0117 -179.9846 -179.9825 0.0219 -0.016 179.9884 -0.0043 179.9984 179.9974 0.0 -0.0018 179.9945 179.9966 -0.0072 0.0009 179.9978 -179.9974 -0.0005 0.0001 -179.9944 179.9973 0.0029 -0.0008 179.9983 -179.998 0.0011 0.01 -179.9948 -179.9956 -0.0004 -0.0011 179.9978 -179.9979 0.001 0.0006 179.9974 -179.9984 -0.0016 0.0003 -179.9966 -179.9986 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3106 LenP2D= 11479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.31D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01658 0.01728 0.01754 0.01791 0.01841 0.01939 0.01942 0.01975 0.02014 0.02077 0.02082 0.02094 0.02164 0.02226 0.02267 0.15192 0.16000 0.16000 0.16000 0.16006 0.16052 0.16226 0.20757 0.22000 0.22349 0.23060 0.24234 0.24804 0.24989 0.33101 0.34286 0.34479 0.34482 0.34739 0.34866 0.34921 0.34965 0.38738 0.39007 0.39484 0.40948 0.42007 0.42484 0.48387 0.49822 0.50214 0.52443 0.59281 RFO step: Lambda=-6.58120227D-06. 1 2 0.00076795 0.00000093 0.00000083 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.51774 2.60261 2.67906 2.73983 2.68552 2.71315 2.71499 2.69680 2.06220 2.60911 2.06912 2.64135 2.07092 2.64613 2.07190 2.06066 2.70453 2.07032 2.06934 2.12964 2.07438 2.07917 2.08622 2.07504 2.12192 2.04314 2.08758 2.15246 2.12502 1.99899 2.15917 2.11669 2.09820 2.06829 2.09837 2.08166 2.10316 2.10127 2.07944 2.10247 2.11613 1.97540 2.19165 2.10755 2.09171 2.08393 2.09656 2.09875 2.08787 3.14146 -0.00015 0.00010 -3.14150 -3.14147 0.00014 -0.00011 3.14150 -0.00003 3.14158 3.14157 0.00000 -0.00003 3.14158 3.14155 -0.00002 0.00001 -3.14158 -3.14158 0.00002 0.00003 -3.14157 -3.14159 0.00000 -0.00001 3.14159 -3.14157 0.00002 0.00005 -3.14157 -3.14154 0.00003 -0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00002 0.00061 -0.00077 -0.00079 -0.00037 0.00036 -0.00013 -0.00016 0.00020 -0.00005 0.00013 -0.00004 -0.00041 -0.00003 -0.00049 -0.00004 -0.00006 0.00014 -0.00006 -0.00007 -0.00024 -0.00014 0.00038 -0.00025 0.00007 0.00018 0.00022 -0.00005 -0.00017 -0.00008 0.00037 -0.00029 -0.00023 -0.00013 0.00036 0.00000 -0.00006 0.00006 -0.00002 -0.00001 0.00003 -0.00004 0.00042 -0.00039 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00234 -0.00055 -0.00159 0.00032 -0.00010 -0.00023 -0.00030 -0.00039 -0.00009 0.00013 -0.00003 -0.00002 -0.00018 -0.00001 -0.00016 -0.00007 -0.00068 -0.00008 -0.00012 -0.00100 -0.00053 0.00153 -0.00021 -0.00021 0.00042 0.00015 -0.00019 0.00004 -0.00078 -0.00010 0.00088 0.00006 0.00004 -0.00010 0.00024 0.00010 -0.00034 0.00026 0.00025 -0.00050 -0.00075 0.00060 0.00015 -0.00007 -0.00024 0.00031 -0.00003 -0.00036 0.00039 -0.00005 -0.00004 0.00003 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 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 -0.00016 -0.00117 -0.00109 -0.00083 0.00090 -0.00019 -0.00008 0.00077 -0.00011 0.00025 -0.00009 -0.00074 0.00009 -0.00086 0.00004 -0.00014 0.00086 -0.00010 -0.00009 -0.00033 -0.00015 0.00048 -0.00081 0.00043 0.00038 0.00103 -0.00013 -0.00090 0.00001 0.00228 -0.00229 -0.00097 -0.00107 0.00204 -0.00018 -0.00039 0.00057 -0.00018 -0.00023 0.00042 0.00026 0.00229 -0.00255 0.00001 0.00015 -0.00016 0.00005 0.00011 -0.00016 0.00036 0.00038 -0.00026 -0.00024 -0.00032 -0.00038 0.00028 0.00022 0.00008 0.00002 0.00006 0.00000 0.00008 0.00006 0.00010 0.00008 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00004 -0.00012 -0.00006 -0.00011 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00217 -0.00172 -0.00268 -0.00051 0.00080 -0.00042 -0.00038 0.00038 -0.00019 0.00037 -0.00012 -0.00076 -0.00010 -0.00088 -0.00012 -0.00022 0.00018 -0.00018 -0.00021 -0.00133 -0.00068 0.00201 -0.00102 0.00023 0.00080 0.00118 -0.00032 -0.00086 -0.00076 0.00218 -0.00141 -0.00091 -0.00103 0.00194 0.00006 -0.00030 0.00024 0.00007 0.00001 -0.00009 -0.00049 0.00289 -0.00240 -0.00006 -0.00008 0.00015 0.00002 -0.00024 0.00022 0.00032 0.00033 -0.00023 -0.00021 -0.00028 -0.00033 0.00024 0.00020 0.00007 0.00002 0.00005 0.00000 0.00007 0.00005 0.00009 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00010 -0.00005 -0.00010 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 2.51991 2.60088 2.67638 2.73932 2.68632 2.71273 2.71461 2.69718 2.06200 2.60948 2.06901 2.64059 2.07083 2.64526 2.07177 2.06044 2.70471 2.07014 2.06914 2.12831 2.07370 2.08118 2.08520 2.07527 2.12272 2.04432 2.08726 2.15160 2.12426 2.00116 2.15776 2.11578 2.09717 2.07024 2.09843 2.08136 2.10340 2.10135 2.07945 2.10238 2.11564 1.97830 2.18925 2.10748 2.09163 2.08407 2.09658 2.09851 2.08810 -3.14141 0.00018 -0.00012 3.14147 3.14143 -0.00019 0.00013 -3.14149 0.00004 -3.14158 -3.14157 0.00000 0.00004 -3.14156 -3.14154 0.00005 0.00000 -3.14159 3.14158 -0.00001 -0.00003 3.14156 -3.14159 -0.00001 0.00001 -3.14158 3.14157 -0.00002 -0.00006 3.14157 3.14154 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000788 0.000195 0.003256 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.418721e-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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 2 5 9 4 5 7 6 8 12 9 13 10 14 11 15 16 11 17 18 1.3323 1.3772 1.4177 1.4499 1.4211 1.4357 1.4367 1.4271 1.0913 1.3807 1.0949 1.3977 1.0959 1.4003 1.0964 1.0905 1.4312 1.0956 1.095 -DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 5 4 4 5 3 3 6 2 2 3 4 4 9 3 3 10 4 4 11 2 2 6 7 7 11 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 9 9 5 7 7 6 8 8 3 12 12 9 13 13 10 14 14 11 15 15 6 16 16 11 17 17 10 18 18 122.0193 118.8533 119.1275 119.5315 118.8911 121.5773 117.0635 119.6097 123.3267 121.7548 114.5337 123.7115 121.2775 120.2181 118.5044 120.2276 119.2701 120.5023 120.3941 119.1431 120.4628 121.2452 113.1823 125.5725 120.7536 119.8461 119.4003 120.1239 120.2498 119.6264 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0004|-DE/DX = -0.0004|-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 1 1 9 9 1 1 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 4 4 13 13 3 3 14 14 4 4 15 15 7 7 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 5 5 9 9 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 12 3 12 6 16 6 16 6 8 6 8 2 12 2 12 10 14 10 14 9 13 9 13 11 15 11 15 2 16 2 16 11 17 11 17 10 18 10 18 8 18 8 -180.0078 -0.0086 0.0059 180.0051 180.0069 0.008 -0.0064 -180.0053 -0.0019 -180.0006 -180.0015 -0.0002 -0.0018 -180.001 -180.0022 -0.0014 0.0005 -179.9994 180.0009 0.0009 0.0014 180.0013 -179.9999 -0.0001 -0.0003 -180.0004 180.0011 0.001 0.0027 180.0015 180.0028 0.0017 -0.0003 -179.9997 -180.0004 0.0002 0.0005 -179.9994 180.0006 0.0007 -0.0002 179.9997 -180.0008 -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 0 138.1024 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s3;s2s3;s4;s3;s4;s2s6;s7;s8s10;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.243698 0.000000 3.577284 2.430546 0.000000 4.075843 2.832763 1.419670 0.000000 2.279273 1.360447 1.425321 2.455793 0.000000 3.540573 2.427865 2.443479 1.429991 2.791243 0.000000 4.768826 3.737395 1.430375 2.459124 2.490024 3.753978 0.000000 5.503841 4.260554 2.459383 1.428102 3.759658 2.505584 2.821226 0.000000 2.294634 1.421835 2.799431 2.432434 2.400468 1.367008 4.229782 3.748682 0.000000 5.982743 4.858600 2.428170 2.811645 3.736792 4.240930 1.373193 2.428212 5.053557 0.000000 6.296568 5.074686 2.817410 2.428736 4.242557 3.749903 2.433213 1.373315 4.861104 1.425817 0.000000 2.535761 2.108366 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-0.00734 -0.01888 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13256 0.85908 0.96814 0.95771 0.92995 1.30787 1.11950 0.21367 0.42710 0.40317 1.15935 0.83080 0.87580 0.59136 0.99053 1.03248 1.02290 -0.00289 0.09136 0.34232 1.17432 0.81383 0.75567 0.44231 0.92461 0.92887 0.77344 -0.07738 -0.27689 0.21224 1.17429 0.81390 0.75438 0.40528 0.92550 0.91498 0.79355 -0.08091 -0.26501 0.21527 1.17424 0.81411 0.75028 0.50783 0.86268 0.91991 0.84870 0.10078 0.19244 0.22327 1.17435 0.81399 0.75515 0.53395 0.92641 0.95240 0.75497 -0.01787 0.17172 0.23962 1.17434 0.81402 0.75261 0.53700 0.92269 0.93995 0.77090 0.05455 0.16876 0.24600 1.17436 0.81402 0.75504 0.52542 0.92015 0.94795 0.75887 0.06449 0.18386 0.24176 1.17436 0.81414 0.76237 0.47694 0.98054 0.80131 0.82066 0.13145 0.05769 0.22176 1.17439 0.81413 0.75701 0.51922 0.94548 0.92393 0.74870 0.07629 0.03393 0.23704 1.17437 0.81415 0.75440 0.51722 0.94858 0.91493 0.76250 0.13265 -0.01933 0.24286 0.50772 0.20693 0.51307 0.24476 0.51744 0.24398 0.51816 0.24389 0.50667 0.21397 0.51774 0.24727 0.51831 0.24573 -3.7382 -1.4915 0.0003 4.0247 -70.9462 -52.9261 -67.4211 -6.0290 0.0010 0.0000 -7.1818 10.8384 -3.6566 -6.0290 0.0010 0.0000 -77.0317 -2.2367 -0.0249 -1.8882 -21.2336 -0.0039 7.4126 1.2369 -0.0074 0.0010 -1666.9460 -472.0688 -72.0722 -81.4495 0.0211 -3.5988 0.0062 0.0132 0.0088 -325.7905 -291.0156 -115.4432 0.0056 0.0021 4.7738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s3;s2s3;s4;s3;s4;s2s6;s7;s8s10;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.332332 0.000000 3.672073 2.444682 0.000000 4.193739 2.862003 1.449855 0.000000 2.370166 1.377241 1.421115 2.480487 0.000000 3.636027 2.438595 2.462050 1.436713 2.804329 0.000000 4.863679 3.758903 1.435736 2.484927 2.493543 3.775958 0.000000 5.620638 4.288653 2.486617 1.427085 3.780225 2.520645 2.848681 0.000000 2.368116 1.417699 2.815384 2.455640 2.409866 1.380680 4.251093 3.775957 0.000000 6.105149 4.901406 2.456747 2.840574 3.763460 4.275916 1.397744 2.453684 5.094772 0.000000 6.428516 5.120525 2.852392 2.453448 4.273321 3.788773 2.459220 1.400274 4.908646 1.431175 0.000000 2.540465 2.082253 2.220783 3.495864 1.091267 3.892537 2.796446 4.700059 3.366107 4.185501 4.973009 0.000000 4.499738 3.418998 3.466153 2.201475 3.898640 1.094934 4.677458 2.782761 2.132617 4.947739 4.173938 4.985695 0.000000 4.993452 4.101131 2.191087 3.477365 2.727631 4.650406 1.095885 3.944566 4.885589 2.170165 3.455498 2.580326 5.625306 0.000000 6.240646 4.933474 3.476845 2.182343 4.659308 2.761073 3.945080 1.096401 4.134699 3.452184 2.172452 5.647537 2.572023 5.040965 0.000000 2.495336 2.101452 3.900693 3.477854 3.346813 2.201599 5.336118 4.714135 1.090453 6.177854 5.923649 4.181272 2.538679 5.933875 4.910970 0.000000 7.021196 5.875756 3.450491 3.936051 4.652611 5.371479 2.162903 3.439216 6.164079 1.095567 2.188142 4.897708 6.027930 2.499226 4.349358 7.251138 0.000000 7.508584 6.193138 3.947341 3.448032 5.368332 4.684703 3.443396 2.169063 5.891400 2.190175 1.095050 6.051671 4.892820 4.350516 2.507779 6.867060 2.510328 0.000000 2.8358000 0.8212730 0.6368388 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3106 LenP2D= 11429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.68D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.253570256871 -476.201519433475 0.052050823396 -476.325948955886 -0.124429522410 -476.293823271097 0.032125684789 -476.433435579032 -0.139612307935 -476.455566945779 -0.022131366747 -476.456717822551 -0.001150876772 -476.456944696709 -0.000226874158 -476.456973154221 -0.000028457512 -476.456973564568 -0.000000410347 -476.457053506163 -0.000079941595 -476.457053404045 0.000000102118 -476.457053552234 -0.000000148189 -476.457053635693 -0.000000083459 -476.457053669743 -0.000000034050 -476.457053670392 -0.000000000649 -476.457053670586 -0.000000000194 -476.457053670584 0.000000000002 -476.457053671 18 4.747279439191e+02 -2.208465411216e+03 7.078455649464e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31088545. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47071272e+00 -5.86785489e-01 1.02320545e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.092761099 0.033439981 0.000000876 -0.061896411 -0.031864340 -0.000049354 0.009963547 0.013797569 0.000009390 -0.008402684 -0.015588080 0.000002091 -0.025534394 0.008426448 0.000013401 -0.008347490 -0.004147925 -0.000004003 0.014311593 0.006878534 0.000001651 0.015184362 -0.010454590 -0.000000181 0.003719898 -0.007224296 0.000027156 -0.016588840 -0.002477572 0.000000478 -0.016481132 0.008021199 -0.000003923 0.005780882 -0.003867172 0.000002080 0.001648296 -0.001518140 -0.000000872 0.000177984 0.004553754 -0.000001135 -0.000894543 -0.004545144 0.000000591 0.000227683 0.006062132 0.000000665 -0.002016450 0.002819332 -0.000001121 -0.003613401 -0.002311691 0.000002210 0.092761099 0.017961200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.467423825626 -476.467489363633 -0.000065538007 -476.467384582670 0.000104780963 -476.467511193988 -0.000126611318 -476.467521941251 -0.000010747263 -476.467522887739 -0.000000946488 -476.467522957179 -0.000000069440 -476.467522959497 -0.000000002318 -476.467522959872 -0.000000000376 -476.467522959911 -0.000000000039 -476.467522959913 -0.000000000001 -476.467522959917 -0.000000000004 -476.467522960 12 4.741708533728e+02 -2.194540526626e+03 7.012540677132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31087681. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.741124 -14.133463 -9.956608 -9.950369 -9.944189 -9.939955 -9.938220 -9.926241 -9.925746 -9.925082 -9.923493 -1.003615 -0.830630 -0.783719 -0.737350 -0.707890 -0.687223 -0.614821 -0.585759 -0.565918 -0.498465 -0.488306 -0.462997 -0.429228 -0.426356 -0.418904 -0.400990 -0.398255 -0.384247 -0.364260 -0.351699 -0.329205 -0.317061 -0.290412 -0.268412 -0.228923 -0.195765 -0.184619 -0.095933 -0.073094 -0.033093 0.012923 0.083111 0.088326 0.100099 0.103078 0.112287 0.120482 0.126868 0.144400 0.150144 0.151666 0.188586 0.203418 0.218272 0.220935 0.240928 0.242536 0.256270 0.280172 0.280623 0.284771 0.318485 0.330373 0.331462 0.336969 0.345598 0.353339 0.353473 0.358198 0.376863 0.389175 0.393541 0.398540 0.404303 0.409618 0.429925 0.433883 0.471497 0.482456 0.512427 0.534037 0.551349 0.576091 0.599276 0.612092 0.619117 0.647071 0.672912 0.705718 0.721799 0.727283 0.762499 0.824202 0.865463 0.891485 0.892209 0.924478 0.938407 0.966396 0.976780 0.998930 1.021611 1.092088 1.142141 1.147961 1.188467 1.227037 1.271361 1.373746 1.431164 1.443476 1.653350 22.250531 22.455494 22.517716 22.554713 22.605824 22.649883 22.684647 22.700623 22.755520 31.392513 41.533955 29.119482 22.046446 15.954624 15.953319 15.953553 15.953870 15.953857 15.954695 15.955765 15.955029 15.956040 2.332386 1.831624 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105.847594 4.741708533728D+02 PT334.100S 2018-04-12T11:16:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.318745 0.065989 0.328981 0.348762 -0.394223 -0.304687 -0.380829 -0.385919 -0.241215 -0.230141 -0.242339 0.285353 0.242164 0.238583 0.237954 0.279365 0.234991 0.235954 0.00000 -9.93996 -9.93822 -9.92624 -9.92575 -9.92508 -9.92349 -1.00362 -0.83063 -0.78372 -0.73735 -0.70789 -0.68722 -0.61482 -0.58576 -0.56592 -0.49847 -0.48831 -0.46300 -0.42923 -0.42636 -0.41890 -0.40099 -0.39825 -0.38425 -0.36426 -0.35170 -0.32921 -0.31706 -0.29041 -0.26841 -0.22892 -0.19577 -0.18462 -0.09593 -0.07309 -0.03309 0.01292 0.08311 0.08833 0.10010 0.10308 0.11229 0.12048 0.12687 0.14440 0.15014 0.15167 0.18859 0.20342 0.21827 0.22094 0.24093 0.24254 0.25627 0.28017 0.28062 0.28477 0.31848 0.33037 0.33146 0.33697 0.34560 0.35334 0.35347 0.35820 0.37686 0.38918 0.39354 0.39854 0.40430 0.40962 0.42992 0.43388 0.47150 0.48246 0.51243 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-1.61194 0.40010 2.19753 -1.97710 1.03946 1.62765 0.01996 1.21229 2.47307 -0.23565 -0.05562 0.05369 -0.08272 -0.07580 -0.01858 0.04118 0.08073 -0.02249 0.04459 -0.00846 -0.01709 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13275 0.85895 0.97889 0.97075 0.86101 1.29231 1.13254 0.22816 0.45481 0.43441 1.15944 0.83080 0.86956 0.64426 0.97255 1.01670 1.01146 0.02488 0.07940 0.35464 1.17434 0.81385 0.75501 0.45493 0.92060 0.91960 0.77415 -0.08401 -0.27803 0.21606 1.17433 0.81392 0.75453 0.42070 0.92370 0.90473 0.78631 -0.09329 -0.26364 0.21585 1.17429 0.81410 0.75396 0.51632 0.86153 0.92137 0.83080 0.09306 0.18967 0.21749 1.17436 0.81402 0.75421 0.54513 0.91744 0.95024 0.75673 -0.01587 0.17041 0.24389 1.17437 0.81404 0.75197 0.55846 0.91347 0.93609 0.76419 0.05492 0.16440 0.24855 1.17439 0.81404 0.75371 0.54707 0.91288 0.94253 0.75600 0.06131 0.18185 0.24470 1.17439 0.81415 0.76535 0.47779 0.98081 0.80176 0.80881 0.13075 0.05644 0.21776 1.17443 0.81416 0.75714 0.52916 0.93644 0.91966 0.74445 0.07811 0.03292 0.24081 1.17441 0.81417 0.75498 0.52915 0.94096 0.90908 0.75476 0.13154 -0.01637 0.24566 0.50847 0.20185 0.51166 0.24566 0.51413 0.24775 0.51470 0.24798 0.50798 0.20923 0.51516 0.25169 0.51516 0.25102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.344578 0.036314 0.333498 0.362865 -0.372576 -0.310553 -0.380464 -0.388469 -0.228001 -0.227258 -0.238334 0.289676 0.242681 0.238124 0.237313 0.282787 0.233155 0.233820 0.00000 -1.68589619e+00 -6.23076756e-01 5.91368002e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2851 -1.5837 0.0002 4.5684 -72.1592 -52.7120 -67.8024 -6.3942 0.0001 -0.0004 -7.9347 11.5125 -3.5779 -6.3942 0.0001 -0.0004 -85.6150 -2.2613 -0.0229 -2.8331 -22.7455 -0.0053 7.0901 1.1792 -0.0062 0.0005 -1727.8778 -477.1907 -72.7316 -88.3169 0.0069 -6.6721 0.0032 0.0135 0.0069 -332.9806 -301.2879 -117.0839 0.0003 0.0029 3.6375 0 -476.467523 1.965E-9 4.854E-4 -5.899237,8.5592847,-2.6600477,-4.753937,0.0000461,-0.0002666 C01 [X(C9H7N1O1)] -1.6858962 -0.6230768 0.0000591 @ 0.000557219 0.000251600 0.000009379 -0.001891781 -0.000829589 -0.000026570 -0.000751166 -0.000101775 0.000002961 0.000671615 0.000498684 -0.000000964 0.001601692 -0.000263935 0.000006897 0.000023936 -0.000498987 0.000001522 -0.000375719 -0.000226861 -0.000000571 -0.000583484 0.000135952 0.000000156 0.000706229 0.001414427 0.000008195 0.000367464 0.000323213 -0.000001001 0.000303533 -0.000453342 0.000000418 -0.000327225 0.000022779 -0.000000152 -0.000229316 0.000062855 -0.000001270 0.000049636 -0.000041429 0.000000342 0.000022383 0.000038942 0.000000164 -0.000253642 -0.000303614 0.000000386 0.000041567 -0.000048301 0.000000450 0.000067057 0.000019380 -0.000000340 138.1024 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s3;s2s3;s4;s3;s4;s2s6;s7;s8s10;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000290378 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s3;s2s3;s4;s3;s4;s2s6;s7;s8s10;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30754.inp" -scrdir="/scratch/" chk=000290378-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 000290378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001895 0.000484 0.004221 0.001274 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.549472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.6480737366 124 292 124 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s3;s2s3;s4;s3;s4;s2s6;s7;s8s10;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.332332 0.000000 3.672073 2.444682 0.000000 4.193738 2.862003 1.449856 0.000000 2.370167 1.377242 1.421115 2.480487 0.000000 3.636027 2.438595 2.462050 1.436713 2.804329 0.000000 4.863679 3.758904 1.435736 2.484928 2.493543 3.775958 0.000000 5.620638 4.288653 2.486617 1.427086 3.780225 2.520646 2.848681 0.000000 2.368116 1.417699 2.815384 2.455640 2.409866 1.380679 4.251093 3.775957 0.000000 6.105149 4.901407 2.456748 2.840574 3.763460 4.275916 1.397743 2.453684 5.094773 0.000000 6.428516 5.120525 2.852393 2.453449 4.273320 3.788773 2.459220 1.400273 4.908646 1.431175 0.000000 2.540464 2.082253 2.220782 3.495863 1.091266 3.892537 2.796446 4.700059 3.366107 4.185502 4.973009 0.000000 4.499738 3.418997 3.466153 2.201474 3.898640 1.094933 4.677458 2.782762 2.132616 4.947739 4.173938 4.985695 0.000000 4.993452 4.101131 2.191086 3.477365 2.727630 4.650406 1.095885 3.944565 4.885589 2.170165 3.455498 2.580326 5.625305 0.000000 6.240646 4.933474 3.476845 2.182343 4.659308 2.761073 3.945080 1.096401 4.134699 3.452184 2.172452 5.647537 2.572023 5.040964 0.000000 2.495336 2.101451 3.900693 3.477854 3.346814 2.201599 5.336119 4.714135 1.090453 6.177855 5.923649 4.181272 2.538679 5.933874 4.910971 0.000000 7.021195 5.875756 3.450491 3.936051 4.652610 5.371479 2.162902 3.439216 6.164079 1.095567 2.188142 4.897708 6.027930 2.499226 4.349358 7.251138 0.000000 7.508584 6.193139 3.947342 3.448033 5.368332 4.684704 3.443396 2.169063 5.891401 2.190176 1.095050 6.051671 4.892820 4.350516 2.507780 6.867060 2.510328 0.000000 C9H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:18O1NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s3;s2s3;s4;s3;s4;s2s6;s7;s8s10;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.8357996 0.8212731 0.6368388 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= 3240 NPrTT= 16905 LenC2= 3106 LenP2D= 11429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.68D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -476.268320603884 -476.302727718921 -0.034407115037 -476.250666645679 0.052061073242 -475.968589221602 0.282077424077 -475.968662642404 -0.000073420802 -475.946530080286 0.022132562118 -476.234690366086 -0.288160285800 -476.353500260213 -0.118809894127 -476.442458533205 -0.088958272992 -476.461515819447 -0.019057286242 -476.466771627664 -0.005255808217 -476.467464514406 -0.000692886743 -476.467517446947 -0.000052932541 -476.467522017404 -0.000004570457 -476.467522492373 -0.000000474969 -476.467522570707 -0.000000078333 -476.467522578112 -0.000000007406 -476.467522578740 -0.000000000628 -476.467522578856 -0.000000000116 -476.467522578879 -0.000000000024 -476.467522579 20 4.741708372592e+02 -2.194540453698e+03 7.012540201230e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31087885. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31081769. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.73D-15 1.75D-09 XBig12= 1.11D+03 2.38D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.73D-15 1.75D-09 XBig12= 7.78D+02 7.54D+00. 54 vectors produced by pass 2 Test12= 5.73D-15 1.75D-09 XBig12= 5.60D+00 2.50D-01. 54 vectors produced by pass 3 Test12= 5.73D-15 1.75D-09 XBig12= 2.91D-03 9.19D-03. 43 vectors produced by pass 4 Test12= 5.73D-15 1.75D-09 XBig12= 5.31D-07 1.34D-04. 9 vectors produced by pass 5 Test12= 5.73D-15 1.75D-09 XBig12= 9.78D-11 1.07D-06. 1 vectors produced by pass 6 Test12= 5.73D-15 1.75D-09 XBig12= 6.12D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.491 0.207 110.995 0.003 0.002 40.803 559.202 12.299 243.247 0.011 0.005 58.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494.300S 2018-04-12T11:18:15.000+02:00 -18.74112 -14.13346 -9.95661 -9.95037 -9.94419 -9.93996 -9.93822 -9.92624 -9.92575 -9.92508 -9.92349 -1.00362 -0.83063 -0.78372 -0.73735 -0.70789 -0.68722 -0.61482 -0.58576 -0.56592 -0.49846 -0.48831 -0.46300 -0.42923 -0.42636 -0.41891 -0.40099 -0.39826 -0.38425 -0.36426 -0.35170 -0.32921 -0.31706 -0.29041 -0.26841 -0.22892 -0.19577 -0.18462 -0.09593 -0.07309 -0.03309 0.01292 0.08311 0.08832 0.10010 0.10308 0.11229 0.12048 0.12687 0.14440 0.15014 0.15167 0.18858 0.20342 0.21827 0.22093 0.24093 0.24252 0.25627 0.28017 0.28061 0.28477 0.31848 0.33036 0.33146 0.33697 0.34559 0.35334 0.35347 0.35817 0.37686 0.38918 0.39353 0.39854 0.40430 0.40962 0.42992 0.43388 0.47150 0.48245 0.51243 0.53404 0.55135 0.57609 0.59928 0.61209 0.61912 0.64707 0.67292 0.70572 0.72180 0.72728 0.76251 0.82420 0.86546 0.89149 0.89221 0.92447 0.93841 0.96640 0.97677 0.99893 1.02161 1.09208 1.14214 1.14796 1.18847 1.22704 1.27136 1.37374 1.43116 1.44348 1.65335 22.25053 22.45549 22.51771 22.55471 22.60582 22.64988 22.68465 22.70062 22.75552 31.39251 41.53396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C H H H H H H H -0.344577 0.036337 0.333519 0.362853 -0.372604 -0.310545 -0.380464 -0.388459 -0.228028 -0.227260 -0.238337 0.289679 0.242682 0.238124 0.237311 0.282789 0.233156 0.233821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.344577 0.036337 0.333519 0.362853 -0.082924 -0.067863 -0.142340 -0.151148 0.054761 0.005896 -0.004516 0.00000 1.69180813e+00 6.06835102e-01 5.89921475e-05 1.89490571e+02 2.06684112e-01 1.10994505e+02 2.79746845e-03 1.80392624e-03 4.08026005e+01 -12.2461 -6.8136 -0.0006 -0.0006 0.0004 13.1273 116.6708 183.5782 282.0023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 116.6697 183.5779 282.0022 292.2050 399.8877 428.0881 467.1831 479.2900 523.6226 529.9957 623.3308 636.9849 723.3757 757.6656 763.4357 764.0238 817.9706 847.4625 881.5636 899.2303 945.4224 955.3655 965.3134 991.8955 1021.3042 1124.1968 1141.8399 1171.8074 1182.1743 1230.9858 1266.3001 1273.2788 1325.6371 1370.5783 1413.5579 1440.1240 1461.4885 1492.7741 1551.2447 1601.4102 1640.5642 3127.5745 3133.3116 3149.3152 3151.4980 3167.1667 3195.1927 3214.3130 6.4192 3.7202 4.9233 5.7824 3.1802 8.0249 2.5309 6.2069 6.2049 3.5108 6.7182 2.9525 6.7147 1.3453 2.7788 4.7992 1.3475 1.4921 1.6241 4.6608 1.3083 3.7816 1.3946 1.3389 2.2778 1.7886 1.4372 1.2312 1.5698 1.9584 1.9375 1.8407 3.7480 1.7708 4.4554 2.2898 3.7417 3.6470 6.1327 5.6267 6.7133 1.0860 1.0890 1.0951 1.0911 1.1005 1.0927 1.0972 0.0515 0.0739 0.2307 0.2909 0.2996 0.8665 0.3255 0.8401 1.0024 0.5810 1.5379 0.7058 2.0702 0.4550 0.9542 1.6506 0.5312 0.6314 0.7437 2.2205 0.6890 2.0336 0.7657 0.7761 1.3998 1.3318 1.1040 0.9960 1.2926 1.7485 1.8305 1.7582 3.8806 1.9598 5.2452 2.7980 4.7088 4.7883 8.6949 8.5018 10.6457 6.2590 6.2990 6.3991 6.3849 6.5038 6.5727 6.6787 1.6238 2.5654 3.9087 0.9030 0.1278 4.1967 25.4159 6.1594 1.3979 0.0789 7.2755 0.3444 8.7372 42.6728 0.9349 1.8418 28.6903 93.0935 3.4089 3.6299 0.2321 0.8225 5.5680 0.0056 5.1387 22.0540 2.7958 26.9908 45.0967 21.8037 33.0952 7.4049 44.0441 4.7068 1.8419 16.0674 6.5593 12.8528 19.8559 7.4525 39.2765 2.8834 1.4849 20.4659 12.9691 24.9402 0.3333 1.1708 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.38 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 -0.32 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 -0.22 0.00 0.00 -0.19 0.00 0.00 0.31 0.00 0.00 -0.50 0.00 0.00 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