Gaussian 09 GINC-KIMIK2062 CBGUSER 000076772 EM64L-G09RevD.01 10-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 102.0703 0 1 AuxInfo=1/0/N:5,7,4,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:;s2;s3;s3;s1s2;s4;s6s7;s2;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19776.inp" -scrdir="/scratch/" chk=000076772.chk nprocshared=4 mem=3GB #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 000076772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 6 3 6 9 4 5 7 10 11 12 13 8 8 14 15 1.2285 1.3804 1.386 1.0162 1.3424 1.495 1.442 1.0842 1.0951 1.095 1.095 1.4908 1.3388 1.0843 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 4 3 3 7 3 3 3 11 11 12 1 1 2 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 6 9 9 4 5 5 7 10 10 11 12 13 12 13 13 2 8 8 8 14 14 7 15 15 123.9931 117.6449 118.362 119.677 116.6967 123.6263 120.0401 121.9678 117.9921 110.4592 110.4632 111.8807 108.4447 107.7298 107.7364 124.0808 120.3029 115.6163 121.2925 117.9719 120.7356 119.381 118.5505 122.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 3 3 9 9 2 2 5 5 2 2 2 4 4 4 3 3 10 10 1 1 2 2 4 4 14 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 1 8 1 8 7 10 7 10 11 12 13 11 12 13 8 14 8 14 7 15 7 15 6 15 6 15 0.0054 -179.9758 179.9918 0.0107 179.995 -0.0236 0.0087 179.9901 0.0237 -179.993 -179.9965 -0.0133 59.9809 -59.9959 179.987 -119.9994 120.0238 0.0066 -0.0339 179.9787 179.9821 -0.0053 179.995 0.0017 0.0128 -179.9805 0.0146 -179.9924 -179.9984 -0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1914 LenP2D= 7299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.80D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00832 0.01278 0.01534 0.01726 0.01894 0.01917 0.02047 0.02160 0.02337 0.02550 0.07221 0.07310 0.11367 0.16000 0.16000 0.16000 0.16025 0.16121 0.16253 0.20908 0.22444 0.23581 0.23824 0.25261 0.32365 0.33333 0.34236 0.34290 0.34325 0.35488 0.35545 0.35689 0.36322 0.42866 0.44999 0.46244 0.54096 0.57910 0.92406 RFO step: Lambda=-1.24754476D-05. 1 2 3 0.00200671 0.00000410 0.00000000 0.00000359 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.40626 2.62598 2.70857 1.93948 2.62857 2.85504 2.71769 2.06402 2.09161 2.09161 2.08115 2.75463 2.62316 2.07169 2.06648 2.20337 2.08803 1.99179 2.06526 2.04037 2.17756 2.08090 2.08706 2.11523 1.94323 1.94323 1.92796 1.87848 1.88428 1.88428 2.08658 2.21821 1.97839 2.11914 2.07537 2.08868 2.11933 2.02585 2.13801 -0.00006 3.14156 3.14154 -0.00002 3.14145 0.00011 -0.00016 -3.14149 -0.00001 -3.14156 3.14156 0.00000 1.04821 -1.04815 -3.14156 -2.09336 2.09347 0.00006 0.00001 -3.14155 3.14156 0.00001 -3.14142 0.00019 -0.00011 3.14150 0.00006 -3.14155 -3.14158 0.00000 -0.00186 -0.00130 0.00099 -0.00018 -0.00015 -0.00003 -0.00028 -0.00012 -0.00012 -0.00012 -0.00018 0.00026 0.00000 -0.00008 -0.00025 -0.00004 0.00029 -0.00025 0.00027 0.00038 -0.00065 -0.00001 0.00006 -0.00006 0.00000 0.00000 0.00008 0.00000 -0.00004 -0.00004 0.00007 0.00005 -0.00012 0.00019 0.00003 -0.00022 -0.00030 0.00066 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 -0.00202 0.00268 -0.00003 0.00117 -0.00047 -0.00219 -0.00005 -0.00029 -0.00029 -0.00008 -0.00220 0.00063 -0.00023 -0.00019 -0.00005 0.00213 -0.00208 -0.00040 0.00118 -0.00078 0.00012 -0.00126 0.00114 -0.00033 -0.00034 0.00039 0.00007 0.00012 0.00012 -0.00227 0.00224 0.00003 0.00070 0.00088 -0.00157 -0.00039 0.00209 -0.00170 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00020 0.00018 -0.00001 -0.00018 0.00020 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00005 -0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00233 -0.00182 0.00120 -0.00030 -0.00074 0.00030 0.00045 -0.00029 -0.00008 -0.00008 -0.00046 0.00177 0.00000 -0.00002 -0.00054 0.00010 0.00086 -0.00097 0.00093 0.00117 -0.00211 -0.00052 0.00104 -0.00053 0.00031 0.00031 0.00008 -0.00013 -0.00031 -0.00031 0.00104 -0.00064 -0.00040 0.00063 -0.00004 -0.00059 -0.00075 0.00257 -0.00181 0.00019 0.00014 0.00014 0.00008 0.00052 -0.00041 0.00057 -0.00036 0.00004 -0.00006 0.00011 0.00000 0.00015 -0.00011 0.00002 0.00009 -0.00017 -0.00005 -0.00003 -0.00014 0.00008 -0.00003 -0.00061 -0.00069 0.00040 0.00033 -0.00021 -0.00013 -0.00010 -0.00002 -0.00169 -0.00384 0.00388 -0.00033 0.00043 -0.00017 -0.00174 -0.00034 -0.00037 -0.00037 -0.00054 -0.00043 0.00064 -0.00026 -0.00073 0.00005 0.00300 -0.00305 0.00053 0.00236 -0.00289 -0.00040 -0.00022 0.00062 -0.00003 -0.00002 0.00047 -0.00006 -0.00019 -0.00019 -0.00123 0.00159 -0.00037 0.00133 0.00084 -0.00216 -0.00114 0.00465 -0.00351 0.00016 0.00012 0.00012 0.00008 0.00049 -0.00037 0.00054 -0.00032 0.00006 -0.00005 0.00011 0.00000 -0.00004 0.00007 0.00001 -0.00009 0.00003 -0.00003 -0.00005 -0.00014 0.00006 -0.00002 -0.00058 -0.00064 0.00036 0.00030 -0.00018 -0.00012 -0.00009 -0.00003 2.40457 2.62214 2.71245 1.93915 2.62900 2.85488 2.71595 2.06369 2.09124 2.09124 2.08061 2.75420 2.62379 2.07144 2.06575 2.20342 2.09103 1.98874 2.06579 2.04273 2.17467 2.08050 2.08684 2.11585 1.94321 1.94320 1.92843 1.87842 1.88409 1.88409 2.08536 2.21981 1.97802 2.12047 2.07621 2.08651 2.11819 2.03050 2.13450 0.00010 -3.14151 -3.14153 0.00005 -3.14124 -0.00025 0.00038 3.14137 0.00006 3.14157 -3.14152 0.00000 1.04816 -1.04808 -3.14155 -2.09345 2.09349 0.00002 -0.00004 3.14150 -3.14156 -0.00001 3.14119 -0.00045 0.00026 -3.14139 -0.00013 3.14152 3.14151 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001860 0.000341 0.008974 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140468e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 6 3 6 9 4 5 7 10 11 12 13 8 8 14 15 1.2733 1.3896 1.4333 1.0263 1.391 1.5108 1.4381 1.0922 1.1068 1.1068 1.1013 1.4577 1.3881 1.0963 1.0935 -DE/DX = -0.0019|-DE/DX = -0.0013|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 6 2 2 4 3 3 7 3 3 3 11 11 12 1 1 2 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 6 9 9 4 5 5 7 10 10 11 12 13 12 13 13 2 8 8 8 14 14 7 15 15 126.2435 119.6353 114.1211 118.3304 116.9046 124.765 119.2266 119.5797 121.1937 111.3389 111.3388 110.4638 107.6292 107.9614 107.961 119.5525 127.0942 113.3533 121.4178 118.9098 119.6724 121.4284 116.0724 122.4992 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004 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 6 6 9 9 3 3 9 9 2 2 5 5 2 2 2 4 4 4 3 3 10 10 1 1 2 2 4 4 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 1 8 1 8 7 10 7 10 11 12 13 11 12 13 8 14 8 14 7 15 7 15 6 15 6 -0.0034 -180.002 -180.0028 -0.0014 -180.0083 0.0064 -0.0089 180.0058 -0.0003 180.0017 -180.0019 0.0001 60.0577 -60.0546 -179.9982 -119.9407 119.947 0.0034 0.0003 180.0026 -180.0017 0.0006 180.01 0.0106 -0.0061 -180.0055 0.0032 180.0025 180.0009 -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 0 102.0703 AuxInfo=1/0/N:5,7,4,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:;s2;s3;s3;s1s2;s4;s6s7;s2;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.310474 0.000000 3.574178 1.380405 0.000000 4.048433 2.354227 1.342375 0.000000 4.757082 2.448439 1.494999 2.501934 0.000000 1.228496 1.385962 2.442481 2.819962 3.763710 0.000000 3.552418 2.748122 2.412315 1.441971 3.818378 2.444037 0.000000 2.362203 2.435182 2.809400 2.424253 4.302860 1.490831 1.338774 0.000000 2.560059 1.016171 2.059084 3.256247 2.560850 2.071610 3.764178 3.365589 0.000000 5.132118 3.354124 2.125730 1.084246 2.763492 3.903758 2.173126 3.379128 4.172594 0.000000 4.934658 2.747220 2.139777 3.212343 1.095058 4.072926 4.432697 4.779411 2.609509 3.516642 0.000000 4.935041 2.747372 2.139805 3.212498 1.095029 4.073273 4.432792 4.779646 2.609623 3.516767 1.776800 0.000000 5.676454 3.380342 2.157394 2.648415 1.095044 4.590986 4.085630 4.852201 3.631018 2.453372 1.768789 1.768841 0.000000 4.462042 3.831330 3.372105 2.172977 4.672116 3.444586 1.084338 2.109964 4.847067 2.459457 5.317941 5.317970 4.746199 0.000000 2.630677 3.412614 3.892490 3.422587 5.385432 2.222535 2.122659 1.083246 4.264578 4.287902 5.837229 5.837450 5.922934 2.468127 0.000000 3.6845909 1.9193672 1.2720868 -9.91595 -9.90468 -9.90274 -0.96183 -0.88972 -0.75196 -0.72465 -0.64570 -0.58969 -0.57688 -0.50123 -0.45715 -0.43345 -0.41900 -0.40219 -0.37699 -0.37511 -0.36802 -0.33189 -0.32559 -0.29620 -0.27428 -0.19602 -0.19177 -0.06154 -0.01625 0.05029 0.08425 0.08945 0.11119 0.13062 0.13305 0.14353 0.15951 0.16438 0.16766 0.20246 0.22999 0.23466 0.24314 0.26839 0.27458 0.28490 0.32300 0.33018 0.33528 0.35223 0.36330 0.36791 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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 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 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 1.13243 0.85927 0.96828 0.84023 1.12040 1.24879 1.04213 0.27819 0.37208 0.38127 1.15914 0.83108 0.83471 0.71060 0.99685 1.00156 1.14306 0.01706 0.20196 0.45513 1.17437 0.81410 0.76939 0.25706 0.85269 0.93801 0.78910 -0.14592 -0.03342 0.18242 1.17424 0.81419 0.74284 0.51558 0.92635 0.91986 0.82901 0.15823 0.04694 0.26501 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0.000000 4.167414 2.387548 1.390979 0.000000 4.802359 2.472577 1.510824 2.571778 0.000000 1.273340 1.433314 2.518038 2.897914 3.846648 0.000000 3.679684 2.752801 2.440600 1.438138 3.867946 2.482317 0.000000 2.446470 2.415711 2.841043 2.465025 4.348191 1.457688 1.388115 0.000000 2.486663 1.026328 2.096379 3.319434 2.620603 2.076073 3.778688 3.329146 0.000000 5.259253 3.380552 2.151216 1.092234 2.806785 3.990147 2.210958 3.453797 4.230511 0.000000 4.975965 2.790502 2.173630 3.297114 1.106833 4.167725 4.497561 4.834930 2.683984 3.573129 0.000000 4.975981 2.790478 2.173629 3.297147 1.106834 4.167688 4.497597 4.834950 2.683958 3.573188 1.786675 0.000000 5.731848 3.395785 2.158444 2.691292 1.101300 4.667280 4.120526 4.895744 3.690048 2.472079 1.785982 1.785980 0.000000 4.588907 3.848980 3.425283 2.189630 4.755088 3.473477 1.096293 2.153000 4.874956 2.533953 5.413660 5.413721 4.820844 0.000000 2.706496 3.400571 3.934242 3.471033 5.440198 2.172982 2.180330 1.093535 4.221955 4.379043 5.900056 5.900092 5.979458 2.518548 0.000000 3.5185717 1.8693786 1.2303491 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= 93 93 93 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1913 LenP2D= 7256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.04D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.136940330760 -362.186871469975 -0.049931139215 -362.243527369740 -0.056655899765 -361.947577286089 0.295950083651 -362.329540128941 -0.381962842852 -362.346420320281 -0.016880191340 -362.347871209380 -0.001450889099 -362.347942751139 -0.000071541759 -362.347956022996 -0.000013271857 -362.347957425625 -0.000001402629 -362.348002796537 -0.000045370912 -362.348002798260 -0.000000001722 -362.348002877960 -0.000000079700 -362.348002902203 -0.000000024243 -362.348002910070 -0.000000007867 -362.348002910387 -0.000000000317 -362.348002910411 -0.000000000024 -362.348002910413 -0.000000000002 -362.348002910 18 3.611593505166e+02 -1.542849163517e+03 4.704208696550e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937517. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92055559e+00 -3.00556562e-01 8.94903070e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044840257 0.047313908 -0.000012870 -0.015024703 0.004869378 -0.000001636 -0.015073301 0.024196725 -0.000030560 0.005296918 -0.042841681 0.000029682 -0.002352549 0.001615365 -0.000015979 0.001467467 -0.056577063 0.000031748 -0.032422038 -0.020981130 -0.000028839 0.012673144 0.031282439 0.000002084 0.004771842 0.007816185 0.000002576 -0.006791685 0.000515830 0.000001009 -0.002082946 0.005916629 -0.005335121 -0.002089742 0.005921136 0.005350253 -0.001480710 -0.003405656 0.000006204 0.000310645 -0.008659305 0.000001736 0.007957401 0.003017239 -0.000000289 0.056577063 0.017284633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.359712729813 -362.359832290553 -0.000119560740 -362.359779141095 0.000053149458 -362.359842980390 -0.000063839295 -362.359845980023 -0.000002999633 -362.359846219030 -0.000000239007 -362.359846244568 -0.000000025538 -362.359846245441 -0.000000000873 -362.359846245540 -0.000000000099 -362.359846245555 -0.000000000015 -362.359846245549 0.000000000006 -362.359846246 11 3.605841330022e+02 -1.531244814348e+03 4.649738816691e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936656. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 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 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 -18.721194 -14.053772 -9.997152 -9.977034 -9.928975 -9.923180 -9.915302 -9.910860 -0.939307 -0.874480 -0.745243 -0.720258 -0.647390 -0.588299 -0.570460 -0.499724 -0.454039 -0.429951 -0.413344 -0.403048 -0.376028 -0.369486 -0.368584 -0.331816 -0.329504 -0.290797 -0.271959 -0.197727 -0.190461 -0.074655 -0.025894 0.050780 0.078075 0.079094 0.108336 0.123180 0.129305 0.134621 0.154697 0.155828 0.161938 0.197372 0.219738 0.229258 0.234094 0.260813 0.269194 0.274996 0.323403 0.332253 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3.240805 2.127751 2.350877 2.681644 2.795741 2.842510 2.858151 2.965877 2.662125 3.024380 2.993907 2.749726 2.525244 2.726341 2.771539 2.677099 2.570889 2.563904 3.570025 2.945748 5.210170 57.408379 57.409401 57.399096 57.394187 57.389724 57.385678 80.074429 105.843197 3.605841330022D+02 PT192.900S 2017-06-10T02:24:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.243068 -0.351148 0.402197 -0.392248 -0.797548 0.038812 -0.138943 -0.319741 0.327739 0.241167 0.242148 0.242160 0.253461 0.235913 0.259099 0.00000 -9.92318 -9.91530 -9.91086 -0.93931 -0.87448 -0.74524 -0.72026 -0.64739 -0.58830 -0.57046 -0.49972 -0.45404 -0.42995 -0.41334 -0.40305 -0.37603 -0.36949 -0.36858 -0.33182 -0.32950 -0.29080 -0.27196 -0.19773 -0.19046 -0.07465 -0.02589 0.05078 0.07808 0.07909 0.10834 0.12318 0.12931 0.13462 0.15470 0.15583 0.16194 0.19737 0.21974 0.22926 0.23409 0.26081 0.26919 0.27500 0.32340 0.33225 0.33233 0.34341 0.35250 0.36184 0.36912 0.37591 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-0.39396 -0.59814 -0.19863 -0.40508 -0.00114 -0.62457 0.37980 -0.14367 -1.08217 -0.00010 -0.19833 0.23936 0.00029 -0.62654 0.94226 0.97206 -0.05885 -0.99520 0.19358 0.00041 0.88153 -1.61745 -0.00032 0.00004 -1.69970 0.02831 0.68617 -0.81320 0.68386 -3.08385 0.00201 -1.97803 -0.27560 1.51097 -0.00165 0.13044 0.40495 0.18962 -0.02690 0.19265 1.13428 -1.04607 -1.12274 -0.00113 -0.09565 1.08341 -1.31592 -2.76967 2.30810 -0.87216 -2.68314 -0.34218 -0.08772 -0.11285 -0.02071 -0.04555 0.00295 0.05205 0.01793 -0.03322 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 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 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 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 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 1.13252 0.85919 0.97166 0.86059 1.12968 1.19363 1.05191 0.32093 0.36153 0.39757 1.15923 0.83104 0.83530 0.74028 0.98601 0.99554 1.12089 0.05016 0.21295 0.45446 1.17446 0.81414 0.77124 0.30011 0.84392 0.92399 0.76842 -0.12910 -0.03082 0.18430 1.17429 0.81423 0.74408 0.52911 0.92441 0.89965 0.82202 0.13891 0.04682 0.27467 1.17417 0.81435 0.72370 0.72237 0.88384 0.92423 0.93264 0.16553 0.22430 0.21756 1.17454 0.81411 0.79225 0.22478 0.81105 0.91759 0.76305 0.09879 0.14919 0.17763 1.17447 0.81416 0.76351 0.48948 0.91529 0.94942 0.72397 -0.06722 0.13435 0.23611 1.17437 0.81418 0.75310 0.53733 0.94857 0.88807 0.78392 0.09888 0.03652 0.25364 0.48947 0.18229 0.51396 0.24902 0.50527 0.25144 0.50527 0.25145 0.50849 0.24212 0.51430 0.25325 0.50973 0.24222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.279231 -0.385848 0.379352 -0.368183 -0.782692 0.076994 -0.133528 -0.288579 0.328239 0.237024 0.243290 0.243288 0.249384 0.232448 0.248044 0.00000 -2.01185489e+00 -4.15126701e-01 -1.30444118e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1136 -1.0551 -0.0003 5.2213 -50.6768 -41.8914 -49.5368 -8.5981 0.0000 0.0000 -3.3085 5.4770 -2.1685 -8.5981 0.0000 0.0000 -23.1300 -6.0090 -0.0017 -7.4923 -17.8555 -0.0032 4.1374 4.3977 -0.0022 -0.0013 -772.1600 -379.9018 -57.8324 -31.3789 -0.0239 -5.5974 -0.0014 -0.0234 -0.0046 -203.8572 -138.5070 -85.0278 -0.0026 -0.0081 1.1623 0 -362.3598462 6.715E-9 6.759E-4 -2.4597676,4.0719831,-1.6122155,-6.392462,0.0000214,0.0000114 C01 [X(C6H7N1O1)] -2.0118549 -0.4151267 -0.0001304 @ -0.001435439 -0.001182147 0.000013156 -0.002407247 -0.000245334 0.000009688 0.001701419 0.000853867 -0.000000430 -0.000289970 -0.000050465 0.000000826 -0.000263219 -0.000358060 0.000001098 0.002119678 0.001213433 -0.000033999 -0.000420282 0.000174524 -0.000001926 0.000804087 -0.000013254 0.000011422 0.000286759 -0.000162765 0.000000042 0.000134789 0.000018585 0.000001009 -0.000007725 -0.000078198 0.000089303 -0.000007608 -0.000078498 -0.000089996 0.000103058 0.000161600 -0.000000425 0.000112824 0.000092122 -0.000000439 -0.000431123 -0.000345410 0.000000673 102.0703 AuxInfo=1/0/N:5,7,4,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:;s2;s3;s3;s1s2;s4;s6s7;s2;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000076772 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:5,7,4,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:;s2;s3;s3;s1s2;s4;s6s7;s2;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20105.inp" -scrdir="/scratch/" chk=000076772-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 000076772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.002398 0.000679 0.011191 0.003143 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.583654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 343.3269509841 94 220 94 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,7,4,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:;s2;s3;s3;s1s2;s4;s6s7;s2;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.340114 0.000000 3.643767 1.389608 0.000000 4.167415 2.387548 1.390979 0.000000 4.802359 2.472576 1.510824 2.571777 0.000000 1.273340 1.433314 2.518037 2.897914 3.846648 0.000000 3.679683 2.752801 2.440600 1.438138 3.867946 2.482315 0.000000 2.446471 2.415711 2.841044 2.465026 4.348192 1.457688 1.388115 0.000000 2.486663 1.026329 2.096379 3.319434 2.620604 2.076073 3.778688 3.329146 0.000000 5.259253 3.380551 2.151216 1.092234 2.806785 3.990146 2.210959 3.453798 4.230510 0.000000 4.975964 2.790501 2.173629 3.297114 1.106833 4.167724 4.497560 4.834930 2.683984 3.573129 0.000000 4.975981 2.790478 2.173629 3.297146 1.106834 4.167688 4.497597 4.834951 2.683958 3.573187 1.786675 0.000000 5.731848 3.395784 2.158443 2.691291 1.101299 4.667279 4.120525 4.895744 3.690048 2.472078 1.785982 1.785979 0.000000 4.588906 3.848979 3.425283 2.189630 4.755088 3.473477 1.096294 2.152999 4.874956 2.533953 5.413660 5.413721 4.820844 0.000000 2.706496 3.400571 3.934243 3.471034 5.440198 2.172982 2.180330 1.093535 4.221956 4.379043 5.900056 5.900092 5.979457 2.518548 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:5,7,4,8,3,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.1/rA:15O1NC3C3CC3C3C3HHHHHHH/rB:;s2;s3;s3;s1s2;s4;s6s7;s2;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; 3.5185722 1.8693784 1.2303491 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= 1953 NPrTT= 10059 LenC2= 1913 LenP2D= 7256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.04D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -362.158023778605 -362.191762125404 -0.033738346799 -362.242310762409 -0.050548637005 -361.920530551333 0.321780211075 -362.343719341438 -0.423188790105 -362.356937384472 -0.013218043034 -362.359586037869 -0.002648653397 -362.359724693993 -0.000138656124 -362.359739276700 -0.000014582707 -362.359741363430 -0.000002086729 -362.359839917727 -0.000098554298 -362.359839651499 0.000000266228 -362.359840056687 -0.000000405188 -362.359840080820 -0.000000024133 -362.359840094288 -0.000000013468 -362.359840095378 -0.000000001091 -362.359840095449 -0.000000000071 -362.359840095453 -0.000000000003 -362.359840095454 -0.000000000001 -362.359840095 19 3.605841712919e+02 -1.531244841526e+03 4.649738791541e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10936812. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10930695. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 2.75D+02 1.26D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 9.52D+01 1.96D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 4.64D-01 1.04D-01. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 2.42D-04 2.06D-03. 27 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 3.58D-08 2.75D-05. 5 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 7.89D-12 3.37D-07. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 9.80D-16 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 213 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.776 -3.072 84.615 -0.004 0.002 35.935 210.921 -27.750 177.328 -0.008 0.004 52.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.700S 2017-06-10T02:25:38.000+02:00 -18.72120 -14.05377 -9.99715 -9.97703 -9.92897 -9.92318 -9.91530 -9.91086 -0.93931 -0.87448 -0.74524 -0.72026 -0.64739 -0.58830 -0.57046 -0.49972 -0.45404 -0.42995 -0.41334 -0.40305 -0.37603 -0.36948 -0.36858 -0.33182 -0.32950 -0.29080 -0.27196 -0.19773 -0.19046 -0.07466 -0.02589 0.05079 0.07808 0.07909 0.10833 0.12318 0.12930 0.13462 0.15470 0.15583 0.16194 0.19737 0.21974 0.22926 0.23410 0.26081 0.26917 0.27500 0.32340 0.33226 0.33235 0.34342 0.35250 0.36183 0.36911 0.37594 0.40769 0.42233 0.45206 0.45851 0.48067 0.53997 0.55983 0.59371 0.59812 0.61081 0.66388 0.75289 0.77609 0.79230 0.83493 0.86950 0.88036 0.89305 0.93208 0.94892 1.03046 1.03716 1.05958 1.09777 1.12436 1.21705 1.23171 1.35347 1.40233 1.71222 22.29446 22.45798 22.51653 22.59771 22.63397 22.71974 31.45863 41.58040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C H H H H H H H -0.279234 -0.385794 0.379339 -0.368166 -0.782709 0.076986 -0.133549 -0.288605 0.328234 0.237024 0.243293 0.243291 0.249384 0.232454 0.248052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.279234 -0.057561 0.379339 -0.131142 -0.046740 0.076986 0.098905 -0.040553 0.00000 -1.99190166e+00 5.02311070e-01 1.31138610e-04 9.87758377e+01 -3.07222755e+00 8.46154445e+01 -3.76292925e-03 1.53976468e-03 3.59346671e+01 -11.9398 -0.0010 -0.0009 -0.0007 13.0901 15.9502 119.2972 171.6033 201.5297 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 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 119.2421 171.5959 201.5283 292.2221 416.9534 467.0491 511.4163 530.3840 574.7061 701.9188 719.1831 760.5742 793.9925 859.3060 892.5499 985.3211 987.9703 1008.8321 1050.9936 1067.0200 1152.7779 1212.1699 1234.6780 1339.1571 1395.4398 1404.0220 1420.5029 1467.4591 1476.3644 1549.0539 1612.5014 1657.1083 2977.6498 3053.5911 3108.4113 3135.6398 3177.6214 3185.2207 3494.9778 1.0846 5.4726 2.7565 3.2317 2.9095 4.3204 5.4160 7.6366 3.0432 2.0083 6.4859 1.2908 1.6848 1.4309 2.9835 1.3087 4.0002 1.7927 1.5220 1.6977 1.3300 2.0870 2.4195 1.3431 2.2426 1.2355 2.7135 1.0433 1.1826 6.8979 4.1041 6.7550 1.0387 1.0980 1.0971 1.0891 1.0931 1.0975 1.0770 0.0091 0.0949 0.0660 0.1626 0.2980 0.5553 0.8346 1.2657 0.5922 0.5830 1.9765 0.4399 0.6258 0.6225 1.4003 0.7486 2.3005 1.0749 0.9905 1.1388 1.0414 1.8068 2.1731 1.4192 2.5729 1.4350 3.2260 1.3238 1.5187 9.7522 6.2874 10.9290 5.4261 6.0323 6.2457 6.3091 6.5031 6.5605 7.7506 1.0848 1.1882 3.9511 1.6054 9.4121 4.5696 1.4586 4.1398 5.5292 36.3710 0.4777 6.5215 125.4065 1.6130 6.8791 0.6324 12.9447 1.6144 13.3846 4.3796 30.7662 6.0451 8.5413 2.4705 11.5719 17.5498 12.3214 16.7122 10.6962 24.7908 239.6330 333.6813 24.7557 14.8766 12.5008 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