Gaussian 09 GINC-KIMIK2132 CBGUSER 000019507 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:4,5,6,7,8,3,9,2,1/E:(1,2)(3,4)/CRV:7.3,9.1/rA:20O1NCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s1s3s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24946.inp" -scrdir="/scratch/" chk=000019507.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 000019507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 6 7 8 4 5 9 10 6 11 12 7 13 14 15 16 17 18 9 19 20 1.2269 1.4799 1.4799 1.481 1.531 1.5312 1.5158 1.0931 1.5397 1.0961 1.0969 1.5397 1.0968 1.0962 1.0972 1.0974 1.0973 1.0972 1.5187 1.0949 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 7 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 2 2 2 4 4 15 2 2 2 5 5 17 2 2 2 9 9 19 1 1 3 2 2 2 3 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 7 7 7 7 8 8 8 8 8 8 9 9 9 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 3 8 8 108.6521 109.4533 109.4605 109.6819 105.5065 112.3481 105.4991 112.3318 111.0388 109.562 110.1297 110.0643 109.9631 109.5042 107.5917 109.5597 110.0669 110.1286 109.5096 109.9648 107.5853 111.7685 109.782 109.7321 109.9582 109.9176 105.4925 111.7698 109.7302 109.7783 109.9211 109.9545 105.4971 108.1461 110.4899 110.4907 109.4133 109.4136 108.869 123.0405 122.7132 114.2462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 15 16 4 15 16 5 17 18 5 17 18 9 19 20 9 19 20 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 8 1 8 1 8 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 1 3 1 3 1 3 -60.195 177.5139 62.0096 59.2861 -63.005 -178.5092 60.2198 -61.9888 -177.4955 -59.2567 178.5346 63.0279 -59.4869 -179.214 60.2411 59.4952 -60.2319 179.2232 55.6952 -65.3787 176.1598 -57.4938 -178.5678 62.9708 -178.6169 60.3092 -58.1523 -55.6718 -176.1433 65.4021 57.522 -62.9495 178.596 178.631 58.1595 -60.2951 -121.8576 58.0451 122.061 -58.0364 0.1139 -179.9835 1.984 124.1742 -120.1142 123.1587 -114.6511 1.0605 -118.8207 3.3694 119.0811 -2.028 120.0711 -124.2117 118.782 -119.1189 -3.4017 -123.2009 -1.1018 114.6154 179.8939 -0.009 -59.7037 120.3933 59.4905 -120.4125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2893 LenP2D= 10958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.34D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00497 0.00554 0.01056 0.02259 0.02432 0.03342 0.03772 0.03897 0.04340 0.05019 0.05088 0.05128 0.05344 0.05601 0.06042 0.07286 0.07618 0.07692 0.07852 0.08110 0.08566 0.08664 0.09341 0.09351 0.09729 0.10020 0.10356 0.12233 0.13010 0.17868 0.19606 0.25063 0.25377 0.26329 0.27308 0.28020 0.28529 0.30559 0.31871 0.32932 0.33420 0.33979 0.33995 0.33996 0.34031 0.34035 0.34111 0.34116 0.34257 0.34259 0.34589 0.34894 0.90646 RFO step: Lambda=-1.79473978D-06. 1 2 3 0.00148425 0.00000193 0.00000000 0.00000200 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.37631 2.82867 2.82862 2.81580 2.95136 2.95137 2.88948 2.08432 2.97726 2.09110 2.08854 2.97722 2.08854 2.09109 2.08723 2.08735 2.08735 2.08723 2.91846 2.09186 2.09184 1.90581 1.90556 1.90544 1.89440 1.88286 1.94253 1.88322 1.94252 1.91632 1.89286 1.89238 1.92232 1.94109 1.94270 1.87204 1.89294 1.92231 1.89240 1.94269 1.94102 1.87202 1.94631 1.88274 1.88001 1.93762 1.93851 1.87574 1.94624 1.88004 1.88273 1.93857 1.93762 1.87573 1.93683 1.91890 1.91898 1.91217 1.91204 1.86350 2.18531 2.16449 1.93339 -1.04887 3.10233 1.08240 1.03322 -1.09876 -3.11870 1.04929 -1.08203 -3.10196 -1.03288 3.11899 1.09905 -1.04054 3.12441 1.07758 1.04178 -1.07645 -3.12328 1.02572 -1.08408 -3.12758 -1.01055 -3.12035 1.11933 -3.11391 1.05948 -0.98402 -1.02534 3.12792 1.08444 1.01070 -1.11922 3.12048 3.11428 0.98436 -1.05912 -2.12069 1.02247 2.11896 -1.02107 -0.00097 -3.14100 0.00306 2.10309 -2.09411 2.08247 -2.10069 -0.01471 -2.11432 -0.01430 2.07169 -0.00381 2.09340 -2.10378 2.11362 -2.07236 0.01365 -2.08325 0.01395 2.09996 -3.14100 -0.00095 -1.01882 2.12123 1.02000 -2.12314 -0.00021 0.00019 0.00020 0.00009 0.00025 0.00023 -0.00030 -0.00024 -0.00020 -0.00003 -0.00007 -0.00020 -0.00007 -0.00003 0.00001 -0.00011 -0.00011 0.00001 -0.00019 -0.00008 -0.00007 0.00005 -0.00003 -0.00004 -0.00011 0.00003 0.00005 0.00000 0.00005 -0.00001 0.00006 0.00002 0.00002 -0.00002 -0.00009 0.00000 0.00007 0.00002 0.00001 -0.00008 -0.00002 0.00000 -0.00006 0.00011 -0.00001 -0.00004 0.00008 -0.00009 -0.00006 -0.00001 0.00012 0.00008 -0.00004 -0.00009 0.00004 0.00003 0.00001 -0.00007 -0.00003 0.00002 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00004 -0.00006 -0.00004 0.00000 0.00002 -0.00004 0.00000 0.00005 0.00000 0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00004 -0.00009 0.00008 0.00003 0.00003 -0.00002 -0.00006 0.00001 -0.00007 0.00000 0.00007 -0.00001 -0.00008 0.00000 -0.00009 0.00006 0.00007 -0.00002 0.00008 0.00009 0.00000 0.00001 0.00002 -0.00006 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00001 0.00006 0.00017 0.00017 -0.00016 0.00005 0.00005 -0.00032 0.00006 -0.00006 0.00000 -0.00006 -0.00006 -0.00006 0.00000 -0.00006 -0.00004 -0.00004 -0.00006 -0.00006 0.00004 0.00004 -0.00001 -0.00005 -0.00005 -0.00042 0.00022 -0.00009 0.00023 -0.00009 0.00016 0.00002 -0.00039 0.00008 0.00004 0.00010 0.00014 0.00002 0.00008 -0.00039 0.00010 0.00003 0.00014 -0.00002 -0.00032 -0.00001 0.00000 0.00003 0.00033 -0.00003 -0.00001 -0.00032 0.00003 0.00000 0.00033 0.00009 0.00005 0.00005 0.00004 0.00004 -0.00028 -0.00003 0.00004 0.00000 0.00027 0.00050 0.00028 0.00017 0.00040 0.00018 -0.00026 -0.00027 -0.00050 -0.00017 -0.00018 -0.00040 0.00006 -0.00009 0.00020 -0.00001 -0.00016 0.00013 0.00054 0.00072 0.00073 0.00037 0.00055 0.00056 0.00008 0.00026 0.00027 -0.00053 -0.00072 -0.00071 -0.00037 -0.00056 -0.00055 -0.00007 -0.00026 -0.00025 -0.00022 -0.00010 0.00003 0.00015 -0.00010 0.00002 -0.00045 -0.00087 -0.00043 -0.00090 -0.00132 -0.00088 -0.00062 -0.00104 -0.00061 0.00043 0.00042 0.00086 0.00061 0.00060 0.00104 0.00088 0.00087 0.00130 0.00008 -0.00003 0.00023 0.00012 -0.00006 -0.00018 -0.00016 0.00061 0.00077 0.00020 0.00106 0.00087 -0.00108 -0.00065 -0.00076 -0.00008 -0.00021 -0.00067 -0.00021 -0.00007 0.00002 -0.00032 -0.00033 0.00002 -0.00065 -0.00019 -0.00015 0.00055 -0.00083 -0.00041 -0.00163 0.00076 0.00031 -0.00015 0.00043 0.00028 0.00057 -0.00002 0.00083 -0.00026 -0.00078 -0.00032 0.00035 0.00077 -0.00002 -0.00079 -0.00004 -0.00025 -0.00011 0.00059 0.00048 -0.00036 0.00053 -0.00115 0.00009 0.00033 0.00070 0.00035 -0.00031 -0.00119 0.00039 0.00028 0.00023 -0.00069 -0.00017 -0.00006 -0.00004 -0.00033 0.00039 0.00107 0.00119 0.00198 0.00040 0.00052 0.00131 -0.00192 -0.00264 -0.00178 -0.00099 -0.00171 -0.00085 -0.00163 -0.00120 -0.00143 -0.00170 -0.00127 -0.00151 0.00092 0.00091 0.00085 0.00156 0.00156 0.00149 0.00055 0.00054 0.00047 -0.00171 -0.00144 -0.00156 -0.00176 -0.00149 -0.00162 -0.00126 -0.00099 -0.00111 0.00335 -0.00263 0.00496 -0.00102 0.00436 -0.00162 -0.00104 -0.00060 -0.00194 -0.00086 -0.00042 -0.00176 -0.00196 -0.00152 -0.00286 0.00264 0.00337 0.00190 0.00334 0.00406 0.00260 0.00247 0.00319 0.00173 -0.00345 0.00244 -0.00331 0.00259 -0.00388 0.00201 -0.00010 0.00078 0.00094 0.00004 0.00111 0.00093 -0.00139 -0.00059 -0.00082 -0.00008 -0.00027 -0.00073 -0.00027 -0.00007 -0.00004 -0.00037 -0.00037 -0.00004 -0.00071 -0.00015 -0.00011 0.00054 -0.00088 -0.00047 -0.00205 0.00097 0.00021 0.00008 0.00034 0.00044 0.00059 -0.00041 0.00091 -0.00022 -0.00068 -0.00018 0.00037 0.00086 -0.00041 -0.00069 -0.00001 -0.00011 -0.00013 0.00028 0.00047 -0.00036 0.00055 -0.00082 0.00006 0.00033 0.00038 0.00038 -0.00031 -0.00085 0.00048 0.00033 0.00028 -0.00065 -0.00013 -0.00034 -0.00008 -0.00030 0.00038 0.00134 0.00169 0.00226 0.00057 0.00092 0.00148 -0.00218 -0.00291 -0.00227 -0.00116 -0.00188 -0.00125 -0.00157 -0.00129 -0.00123 -0.00171 -0.00144 -0.00138 0.00146 0.00163 0.00157 0.00193 0.00210 0.00204 0.00063 0.00080 0.00074 -0.00224 -0.00216 -0.00228 -0.00213 -0.00205 -0.00217 -0.00133 -0.00125 -0.00137 0.00314 -0.00273 0.00499 -0.00087 0.00427 -0.00160 -0.00148 -0.00147 -0.00237 -0.00176 -0.00174 -0.00264 -0.00258 -0.00256 -0.00347 0.00307 0.00379 0.00276 0.00395 0.00466 0.00363 0.00335 0.00406 0.00303 -0.00337 0.00241 -0.00308 0.00271 -0.00394 0.00184 2.37621 2.82944 2.82956 2.81584 2.95247 2.95230 2.88809 2.08373 2.97644 2.09102 2.08827 2.97648 2.08828 2.09102 2.08719 2.08698 2.08698 2.08718 2.91776 2.09171 2.09174 1.90635 1.90468 1.90497 1.89235 1.88384 1.94274 1.88330 1.94286 1.91677 1.89344 1.89197 1.92323 1.94087 1.94202 1.87186 1.89331 1.92317 1.89200 1.94201 1.94101 1.87191 1.94617 1.88301 1.88049 1.93726 1.93906 1.87493 1.94630 1.88037 1.88311 1.93895 1.93731 1.87488 1.93731 1.91923 1.91926 1.91152 1.91190 1.86315 2.18523 2.16418 1.93377 -1.04754 3.10402 1.08465 1.03379 -1.09784 -3.11721 1.04711 -1.08494 -3.10424 -1.03404 3.11710 1.09780 -1.04211 3.12312 1.07635 1.04007 -1.07789 -3.12466 1.02719 -1.08245 -3.12601 -1.00862 -3.11825 1.12138 -3.11328 1.06027 -0.98328 -1.02758 3.12576 1.08216 1.00857 -1.12128 3.11832 3.11295 0.98310 -1.06049 -2.11755 1.01974 2.12395 -1.02194 0.00329 3.14059 0.00158 2.10162 -2.09648 2.08071 -2.10243 -0.01735 -2.11690 -0.01686 2.06822 -0.00073 2.09719 -2.10102 2.11757 -2.06770 0.01728 -2.07990 0.01802 2.10300 3.13882 0.00146 -1.02189 2.12394 1.01606 -2.12130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000078 0.006026 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.931413e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 6 7 8 4 5 9 10 6 11 12 7 13 14 15 16 17 18 9 19 20 1.2575 1.4969 1.4968 1.4901 1.5618 1.5618 1.529 1.103 1.5755 1.1066 1.1052 1.5755 1.1052 1.1066 1.1045 1.1046 1.1046 1.1045 1.5444 1.107 1.107 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 7 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 2 2 2 4 4 15 2 2 2 5 5 17 2 2 2 9 9 19 1 1 3 2 2 2 3 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 7 7 7 7 8 8 8 8 8 8 9 9 9 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 3 8 8 109.1948 109.1807 109.1738 108.5414 107.8801 111.2988 107.9006 111.2983 109.7971 108.4526 108.4254 110.1407 111.2163 111.3084 107.2601 108.4575 110.1401 108.4268 111.3082 111.2123 107.2586 111.5151 107.8728 107.7168 111.0177 111.0686 107.4722 111.5112 107.7184 107.8724 111.072 111.0177 107.4715 110.9719 109.9448 109.9494 109.5591 109.5517 106.7706 125.209 124.0159 110.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 19 19 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 15 16 4 15 16 5 17 18 5 17 18 9 19 20 9 19 20 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 8 1 8 1 8 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 1 3 1 3 1 -60.096 177.7506 62.0167 59.1992 -62.9542 -178.6881 60.1199 -61.9958 -177.7294 -59.1797 178.7047 62.9711 -59.6187 179.0155 61.7407 59.6896 -61.6761 -178.951 58.7696 -62.1131 -179.1971 -57.9004 -178.783 64.133 -178.4138 60.7035 -56.3804 -58.7478 179.2164 62.1338 57.909 -64.1268 178.7906 178.4353 56.3995 -60.6831 -121.5066 58.5832 121.4073 -58.5029 -0.0557 180.0341 0.1756 120.4982 -119.9836 119.3166 -120.3608 -0.8426 -121.1417 -0.8191 118.6991 -0.2181 119.9429 -120.5375 121.1015 -118.7375 0.7821 -119.3615 0.7995 120.3191 180.0342 -0.0544 -58.3739 121.5375 58.4415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:4,5,6,7,8,3,9,2,1/E:(1,2)(3,4)/CRV:7.3,9.1/rA:20O1NCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s1s3s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.596804 0.000000 2.414699 2.602522 0.000000 3.400706 2.500186 1.530994 0.000000 3.402080 2.500166 1.531180 2.503501 0.000000 3.966972 1.479894 2.508639 1.539724 2.896688 0.000000 3.968373 1.479919 2.508698 2.896433 1.539653 2.404401 0.000000 2.413589 1.481022 2.548473 2.903055 2.902900 2.417310 2.417439 0.000000 1.226859 2.429148 1.515807 2.425382 2.425411 2.823475 2.823716 1.518671 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1.544384 0.000000 2.627654 3.722907 1.102975 2.215212 2.215210 3.523780 3.523821 3.487634 2.167242 0.000000 4.437136 3.284100 2.180859 1.106561 2.764027 2.229013 3.337748 3.928473 3.455958 2.539396 0.000000 3.497227 3.295998 2.202127 1.105208 3.505770 2.229166 3.952372 3.353252 2.773719 2.538008 1.780927 0.000000 3.496513 3.295647 2.202125 3.505769 1.105210 3.952348 2.229144 3.352301 2.774054 2.538114 3.770499 4.365269 0.000000 4.436818 3.284267 2.180879 2.764228 1.106558 3.338360 2.228939 3.928261 3.456207 2.539281 2.530257 3.770568 1.780909 0.000000 4.314380 2.115507 3.299894 2.224945 3.952835 1.104513 3.390074 2.673529 3.304398 4.207929 2.971380 2.373304 4.899780 4.413885 0.000000 5.119388 2.113526 3.296845 2.225641 3.328905 1.104576 2.667558 3.382716 3.908709 4.217709 2.373078 2.962888 4.396347 3.427601 1.781191 0.000000 5.119372 2.113529 3.296651 3.328309 2.225667 2.667399 1.104580 3.382646 3.909042 4.217471 3.426419 4.395849 2.963119 2.373041 3.652850 2.415954 0.000000 4.314886 2.115480 3.300222 3.952869 2.224924 3.390070 1.104513 2.673519 3.305605 4.208264 4.413372 4.900098 2.373273 2.971092 4.209798 3.652849 1.781186 0.000000 2.808996 2.137975 3.275714 3.944278 3.323595 3.404462 2.692916 1.106964 2.180631 4.158285 4.879133 4.426811 3.439257 4.393818 3.676183 4.228591 3.685918 2.455694 0.000000 2.809264 2.138025 3.276373 3.325073 3.944242 2.693667 3.404383 1.106955 2.180529 4.159024 4.395151 3.441501 4.426084 4.879524 2.456394 3.686405 4.228600 3.675852 1.777034 0.000000 2.4158385 1.6205205 1.5799835 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2887 LenP2D= 10902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.31D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.574018761861 -402.636357787332 -0.062339025472 -402.706977096132 -0.070619308800 -402.304420479589 0.402556616544 -402.710880144061 -0.406459664473 -402.754967947042 -0.044087802981 -402.755102248519 -0.000134301477 -402.755118818536 -0.000016570017 -402.755120119645 -0.000001301109 -402.755026749840 0.000093369806 -402.755027001679 -0.000000251839 -402.755026954519 0.000000047160 -402.755027019688 -0.000000065169 -402.755027024755 -0.000000005067 -402.755027024799 -0.000000000044 -402.755027024804 -0.000000000005 -402.755027024811 -0.000000000006 -402.755027025 17 4.013431465543e+02 -1.908358762021e+03 6.193269860672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21063171. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03622788e+00 5.05472050e-01 -1.23534750e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.050077426 -0.002150418 -0.000027286 -0.012109019 -0.012949776 0.000002114 -0.001676448 -0.007587805 -0.000171213 -0.000431413 0.010665048 0.010756635 -0.000444045 0.010749639 -0.010649832 -0.007719493 -0.005877714 0.006129352 -0.007691439 -0.005910466 -0.006107720 -0.011476433 0.008750273 -0.000104850 -0.012536285 0.006829748 0.000147481 0.004504718 0.002619628 0.000014490 -0.001565286 0.007151755 0.000290154 0.003940075 0.003672862 0.004241828 0.003957353 0.003666255 -0.004256758 -0.001554958 0.007123829 -0.000279359 0.001607015 -0.006304483 0.001978749 -0.005555400 -0.001624254 -0.004019932 -0.005585471 -0.001620452 0.004025228 0.001593217 -0.006313299 -0.002005536 0.001315175 -0.005434305 -0.004281695 0.001350711 -0.005456065 0.004318149 0.050077426 0.008700219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.763107302941 -402.763181090587 -0.000073787647 -402.763165678528 0.000015412059 -402.763183472663 -0.000017794134 -402.763184177116 -0.000000704453 -402.763023597326 0.000160579791 -402.763023929658 -0.000000332332 -402.763023875771 0.000000053887 -402.763023950864 -0.000000075093 -402.763023958031 -0.000000007167 -402.763023958197 -0.000000000166 -402.763023958233 -0.000000000036 -402.763023958236 -0.000000000003 -402.763023958 13 4.007593917014e+02 -1.892325114413e+03 6.116938856166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21062225. IVT= 57790 IEndB= 57790 NGot= 4160749568 MDV= 4140666823 LenX= 4140666823 LenY= 4140653838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757154 -13.999860 -9.985878 -9.929542 -9.927200 -9.927190 -9.917655 -9.908591 -9.908574 -0.951304 -0.862085 -0.729393 -0.687695 -0.674965 -0.572693 -0.571960 -0.532048 -0.469947 -0.454593 -0.446093 -0.413050 -0.373684 -0.372904 -0.368363 -0.356510 -0.354450 -0.348738 -0.341833 -0.320806 -0.297543 -0.294537 -0.279877 -0.213538 -0.165239 -0.066227 0.049558 0.087776 0.101668 0.104915 0.107882 0.112727 0.116830 0.128994 0.133115 0.149729 0.161586 0.175548 0.181833 0.185919 0.196638 0.207861 0.222845 0.236802 0.249118 0.264795 0.272080 0.279997 0.293760 0.312136 0.323776 0.332070 0.336334 0.345955 0.363537 0.372854 0.393226 0.394859 0.420672 0.438821 0.443388 0.459914 0.470732 0.501160 0.508440 0.509104 0.552933 0.625892 0.662866 0.724895 0.767227 0.810280 0.814829 0.858853 0.896614 0.913807 0.937418 0.977599 0.980683 0.990346 1.005629 1.038959 1.072383 1.097158 1.125287 1.180925 1.181289 1.193150 1.233968 1.251862 1.383807 1.435970 1.664634 1.714179 22.389469 22.546814 22.586004 22.600777 22.626784 22.647235 22.659883 31.557091 41.535709 29.117079 22.048640 15.955964 15.955619 15.957841 15.958978 15.957061 15.957455 15.958347 2.635057 1.651295 1.535527 1.413915 1.568500 1.422323 1.442523 1.619330 1.114316 1.034609 1.032860 1.635868 1.456046 1.055959 1.271868 1.826088 1.460299 1.198475 1.266426 1.304533 1.517884 1.433746 1.496478 2.142959 1.975828 2.038907 1.189743 1.256056 1.147492 1.399585 1.172219 1.366987 1.279049 1.269249 1.309722 1.257490 1.350978 1.518208 1.473083 1.468983 1.667484 1.201718 1.599642 1.429802 1.515427 1.289768 1.278390 1.403815 1.324313 1.247285 1.579972 1.963920 2.100730 1.659865 2.118390 2.377759 2.799136 1.967113 2.058416 2.239689 1.440398 2.244473 1.904120 2.129948 1.815305 2.256972 2.585780 1.672740 2.328377 2.395715 2.538196 2.459207 2.210424 2.698725 2.370020 2.672872 2.943534 3.106563 3.097806 3.175321 2.984828 2.898828 2.589928 2.714346 2.609517 2.661588 2.766168 2.719791 2.990894 2.814170 2.929581 2.815397 4.874739 4.445117 57.417498 57.401329 57.413544 57.392988 57.392919 57.387815 57.378397 80.070091 105.844251 4.007593917014D+02 PT339S 2017-04-27T10:54:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.169164 0.003010 -0.234694 -0.479331 -0.479379 -0.474366 -0.474291 -0.520718 0.109910 0.274893 0.234770 0.237485 0.237467 0.234724 0.246233 0.238307 0.238319 0.246198 0.265259 0.265368 0.00000 -9.92719 -9.91766 -9.90859 -9.90857 -0.95130 -0.86209 -0.72939 -0.68770 -0.67496 -0.57269 -0.57196 -0.53205 -0.46995 -0.45459 -0.44609 -0.41305 -0.37368 -0.37290 -0.36836 -0.35651 -0.35445 -0.34874 -0.34183 -0.32081 -0.29754 -0.29454 -0.27988 -0.21354 -0.16524 -0.06623 0.04956 0.08778 0.10167 0.10492 0.10788 0.11273 0.11683 0.12899 0.13311 0.14973 0.16159 0.17555 0.18183 0.18592 0.19664 0.20786 0.22284 0.23680 0.24912 0.26479 0.27208 0.28000 0.29376 0.31214 0.32378 0.33207 0.33633 0.34596 0.36354 0.37285 0.39323 0.39486 0.42067 0.43882 0.44339 0.45991 0.47073 0.50116 0.50844 0.50910 0.55293 0.62589 0.66287 0.72490 0.76723 0.81028 0.81483 0.85885 0.89661 0.91381 0.93742 0.97760 0.98068 0.99035 1.00563 1.03896 1.07238 1.09716 1.12529 1.18092 1.18129 1.19315 1.23397 1.25186 1.38381 1.43597 1.66463 1.71418 22.38947 22.54681 22.58600 22.60078 22.62678 22.64724 22.65988 31.55709 41.53571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75715 -13.99986 -9.98588 -9.92954 -9.92720 -9.92719 -9.91766 -9.90859 -9.90857 -0.95130 -0.86209 -0.72939 -0.68770 -0.67496 -0.57269 -0.57196 -0.53205 -0.46995 -0.45459 -0.44609 -0.41305 -0.37368 -0.37290 -0.36836 -0.35651 -0.35445 -0.34874 -0.34183 -0.32081 -0.29754 -0.29454 -0.27988 -0.21354 -0.16524 -0.06623 0.04956 0.08778 0.10167 0.10492 0.10788 0.11273 0.11683 0.12899 0.13311 0.14973 0.16159 0.17555 0.18183 0.18592 0.19664 0.20786 0.22284 0.23680 0.24912 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-0.24106 -0.17280 1.79721 -0.37011 -0.30801 -0.53463 -0.89480 0.31813 -0.22758 -1.53920 0.93825 0.20402 -1.21975 0.29409 0.20795 -0.64109 -0.00126 -0.89096 0.50571 -2.28012 -1.80104 -0.36980 0.51957 0.66322 -1.65346 0.91937 0.22740 0.34882 -0.25222 -0.09131 -0.01211 0.10952 -0.09617 -0.05687 -0.00604 0.03021 0.01578 0.01508 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85914 0.97926 0.85502 1.06498 1.34860 0.95058 0.21178 0.44545 0.34213 1.15952 0.83066 0.84533 0.74200 0.98265 1.10447 0.88992 0.14171 0.28012 0.03202 1.17431 0.81409 0.72325 0.59504 0.88733 0.89424 0.84695 0.08834 0.18322 0.02673 1.17432 0.81423 0.72270 0.63894 0.88103 0.88618 0.88138 0.15849 0.15317 0.14861 1.17432 0.81423 0.72271 0.63894 0.88092 0.88621 0.88146 0.15824 0.15320 0.14881 1.17435 0.81420 0.73187 0.61415 0.92217 0.85662 0.84243 0.20027 0.16383 0.13424 1.17435 0.81420 0.73187 0.61414 0.92205 0.85651 0.84267 0.20014 0.16377 0.13446 1.17431 0.81411 0.73411 0.62817 0.79495 0.90280 0.95502 0.08719 0.15615 0.26626 1.17471 0.81380 0.79503 0.35810 0.86654 0.93010 0.63051 0.04333 0.07027 0.18793 0.51378 0.22494 0.51362 0.26321 0.51457 0.25116 0.51457 0.25113 0.51361 0.26322 0.51726 0.23993 0.51720 0.25294 0.51721 0.25289 0.51726 0.23995 0.50818 0.23196 0.50820 0.23204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.189496 -0.008397 -0.233504 -0.459061 -0.459045 -0.454135 -0.454154 -0.513063 0.129689 0.261285 0.223175 0.234269 0.234299 0.223163 0.242807 0.229857 0.229906 0.242789 0.259858 0.259758 0.00000 -1.10781677e+00 5.25812659e-01 8.42921262e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8158 1.3365 0.0021 3.1169 -65.6815 -54.0969 -50.2449 -3.0635 0.0097 0.0003 -9.0071 2.5775 6.4296 -3.0635 0.0097 0.0003 -27.7455 1.8320 -0.0096 10.6178 8.1097 0.0297 3.3881 -4.8205 -0.0015 -0.0035 -657.2605 -367.1641 -340.9668 2.2618 0.1341 -10.0417 -0.0182 0.0757 -0.0126 -165.7853 -150.9211 -115.1231 -0.0082 0.0273 3.6735 0 -402.763024 4.808E-9 1.582E-4 -6.6965581,1.916344,4.7802141,-2.2776128,0.0072103,0.0002316 C01 [X(C7H11N1O1)] -1.1078168 0.5258127 0.0008429 @ -0.000213089 -0.000003726 0.000063044 -0.000153101 -0.000114689 -0.000000043 0.000851463 0.000082774 0.000073499 -0.000238339 -0.000154808 0.000022040 -0.000219867 -0.000175313 -0.000031278 0.000117886 0.000255874 0.000071238 0.000120437 0.000258646 -0.000074481 0.000182914 0.000052090 0.000080519 -0.000123435 0.000094799 -0.000220336 -0.000135702 -0.000196044 -0.000001431 -0.000007558 -0.000042446 0.000033484 -0.000135272 -0.000027165 -0.000001161 -0.000132601 -0.000028297 0.000002201 0.000001049 -0.000034679 -0.000023203 -0.000083332 0.000056682 0.000072379 0.000088141 -0.000121214 0.000132369 0.000089733 -0.000118707 -0.000132451 -0.000085093 0.000059335 -0.000073418 0.000047301 0.000089843 0.000053510 0.000028466 0.000067046 -0.000046481 114.081 AuxInfo=1/0/N:4,5,6,7,8,3,9,2,1/E:(1,2)(3,4)/CRV:7.3,9.1/rA:20O1NCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s1s3s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000019507 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:4,5,6,7,8,3,9,2,1/E:(1,2)(3,4)/CRV:7.3,9.1/rA:20O1NCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s1s3s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25523.inp" -scrdir="/scratch/" chk=000019507-Freq.chk nprocshared=8 mem=31GB #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 000019507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000680 0.000142 0.004589 0.001358 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.669560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.1088192412 112 260 112 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:4,5,6,7,8,3,9,2,1/E:(1,2)(3,4)/CRV:7.3,9.1/rA:20O1NCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s1s3s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.695613 0.000000 2.477184 2.620321 0.000000 3.511908 2.540197 1.561791 0.000000 3.511583 2.540099 1.561796 2.535682 0.000000 4.079927 1.496864 2.545398 1.575499 2.944506 0.000000 4.080033 1.496840 2.545460 2.944352 1.575475 2.440174 0.000000 2.477752 1.490057 2.529485 2.931162 2.930709 2.434434 2.434310 0.000000 1.257490 2.500531 1.529046 2.498713 2.499041 2.905222 2.905823 1.544384 0.000000 2.627655 3.722907 1.102975 2.215212 2.215210 3.523781 3.523821 3.487634 2.167242 0.000000 4.437137 3.284100 2.180859 1.106561 2.764027 2.229014 3.337748 3.928473 3.455957 2.539396 0.000000 3.497228 3.295997 2.202127 1.105207 3.505770 2.229166 3.952371 3.353251 2.773719 2.538008 1.780927 0.000000 3.496513 3.295647 2.202125 3.505769 1.105210 3.952348 2.229144 3.352301 2.774053 2.538114 3.770499 4.365269 0.000000 4.436818 3.284266 2.180879 2.764228 1.106558 3.338360 2.228939 3.928261 3.456207 2.539281 2.530257 3.770568 1.780909 0.000000 4.314380 2.115507 3.299894 2.224945 3.952835 1.104513 3.390074 2.673528 3.304397 4.207929 2.971381 2.373304 4.899780 4.413885 0.000000 5.119388 2.113525 3.296845 2.225641 3.328904 1.104576 2.667558 3.382716 3.908709 4.217709 2.373079 2.962888 4.396347 3.427601 1.781191 0.000000 5.119373 2.113530 3.296651 3.328310 2.225666 2.667399 1.104580 3.382646 3.909042 4.217472 3.426420 4.395849 2.963119 2.373041 3.652851 2.415954 0.000000 4.314886 2.115480 3.300222 3.952869 2.224924 3.390070 1.104513 2.673518 3.305604 4.208263 4.413372 4.900097 2.373273 2.971091 4.209798 3.652849 1.781186 0.000000 2.808997 2.137975 3.275714 3.944278 3.323595 3.404461 2.692916 1.106964 2.180632 4.158286 4.879134 4.426811 3.439257 4.393818 3.676182 4.228590 3.685918 2.455694 0.000000 2.809264 2.138026 3.276373 3.325073 3.944242 2.693667 3.404383 1.106956 2.180530 4.159025 4.395152 3.441501 4.426084 4.879524 2.456393 3.686405 4.228600 3.675852 1.777033 0.000000 C7H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:4,5,6,7,8,3,9,2,1/E:(1,2)(3,4)/CRV:7.3,9.1/rA:20O1NCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s1s3s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.4158390 1.6205204 1.5799834 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2887 LenP2D= 10902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.31D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.593298220226 -402.649246440986 -0.055948220760 -402.704544913800 -0.055298472813 -402.344878686646 0.359666227154 -402.728648916801 -0.383770230154 -402.762103233467 -0.033454316666 -402.763055538119 -0.000952304652 -402.763083386253 -0.000027848134 -402.763086322118 -0.000002935865 -402.763031822767 0.000054499351 -402.763031989004 -0.000000166237 -402.763031959400 0.000000029605 -402.763032096641 -0.000000137241 -402.763032111489 -0.000000014848 -402.763032111749 -0.000000000260 -402.763032111766 -0.000000000017 -402.763032111774 -0.000000000008 -402.763032112 17 4.007593934660e+02 -1.892325141210e+03 6.116938963915e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21062413. IVT= 57978 IEndB= 57978 NGot= 4160749568 MDV= 4140666635 LenX= 4140666635 LenY= 4140653650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21063107. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 9.64D+01 4.42D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 4.07D+01 1.95D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 4.98D-02 3.36D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 5.49D-05 1.14D-03. 31 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 5.08D-09 1.35D-05. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 3.59D-13 7.12D-08. 1 vectors produced by pass 6 Test12= 4.21D-15 1.59D-09 XBig12= 1.82D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.454 2.051 73.350 0.002 0.000 72.379 148.399 3.659 117.421 -0.004 0.003 114.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384.700S 2017-04-27T10:56:05.000+02:00 -18.75716 -13.99986 -9.98588 -9.92954 -9.92719 -9.92718 -9.91766 -9.90859 -9.90857 -0.95131 -0.86208 -0.72939 -0.68769 -0.67497 -0.57269 -0.57196 -0.53205 -0.46995 -0.45459 -0.44609 -0.41305 -0.37368 -0.37290 -0.36836 -0.35652 -0.35445 -0.34874 -0.34183 -0.32080 -0.29754 -0.29454 -0.27988 -0.21354 -0.16524 -0.06624 0.04957 0.08777 0.10167 0.10491 0.10788 0.11272 0.11683 0.12899 0.13312 0.14975 0.16158 0.17555 0.18185 0.18592 0.19664 0.20786 0.22284 0.23680 0.24912 0.26480 0.27208 0.28000 0.29376 0.31213 0.32377 0.33208 0.33635 0.34596 0.36354 0.37286 0.39322 0.39487 0.42067 0.43883 0.44339 0.45991 0.47075 0.50117 0.50844 0.50909 0.55292 0.62588 0.66286 0.72490 0.76723 0.81028 0.81483 0.85885 0.89662 0.91381 0.93742 0.97759 0.98068 0.99036 1.00560 1.03896 1.07239 1.09716 1.12529 1.18092 1.18129 1.19315 1.23396 1.25186 1.38381 1.43597 1.66463 1.71421 22.38947 22.54681 22.58601 22.60078 22.62678 22.64724 22.65988 31.55709 41.53571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.189483 -0.008429 -0.233651 -0.459004 -0.458982 -0.454092 -0.454116 -0.512944 0.129629 0.261306 0.223172 0.234263 0.234292 0.223158 0.242790 0.229837 0.229886 0.242772 0.259848 0.259748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.189483 -0.008429 0.027655 -0.001569 -0.001532 0.018535 0.018543 0.006652 0.129629 0.00000 1.13500615e+00 4.63901463e-01 7.25034944e-04 8.24539546e+01 2.05125876e+00 7.33497924e+01 1.94115235e-03 3.11023378e-04 7.23793069e+01 -18.8834 0.0001 0.0003 0.0006 9.6859 20.8677 75.9406 148.7965 271.5801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.8785 148.7350 271.5646 366.6135 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