Gaussian 09 GINC-KIMIK2033 CBGUSER 000195093 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 118.0697 0 1 AuxInfo=1/0/N:6,7,9,8,4,5,3,2,1/CRV:1.3,4.3,5.3,6.3/rA:18OONC3C3C3CC3CHHHHHHHHH/rB:;;;s1;s4s5;s3s5;s1s4;s2s4;s6;s7;s7;s8;s9;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28524.inp" -scrdir="/scratch/" chk=000195093.chk nprocshared=4 mem=7GB #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 000195093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 5 8 9 18 7 16 17 6 8 9 6 7 10 11 12 13 14 15 1.4076 1.3958 1.4367 0.9791 1.4846 1.0162 1.0167 1.4462 1.3737 1.4875 1.3705 1.4878 1.0719 1.118 1.1189 1.0677 1.1109 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 7 7 16 6 6 8 1 1 6 4 4 5 3 3 3 5 5 11 1 1 4 2 2 2 4 4 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 18 16 17 17 8 9 9 6 7 7 5 10 10 5 11 12 11 12 12 4 13 13 4 14 15 14 15 15 105.9609 110.2944 110.7969 110.6426 107.132 106.7948 125.7415 127.4611 110.153 114.247 135.5923 106.7579 125.2668 127.9725 114.1821 108.2816 108.3575 109.8098 110.1118 105.7368 110.3318 113.8417 135.8258 111.6364 102.4885 108.7495 111.9598 112.215 109.3206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 18 18 18 16 16 16 17 17 17 8 8 9 9 6 6 9 9 6 6 6 8 8 8 1 1 7 7 1 1 1 6 6 6 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 9 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 6 7 4 13 4 14 15 5 11 12 5 11 12 5 10 5 10 1 13 1 13 2 14 15 2 14 15 4 10 4 10 3 11 12 3 11 12 -0.3816 -179.5392 0.3945 -179.8619 -56.0798 -176.0736 68.2655 56.0616 -66.5944 179.1646 -62.6111 174.733 60.492 0.0195 -179.4052 179.4776 0.0529 -0.2612 -179.9246 -179.7071 0.6295 136.9127 -108.834 14.5338 -43.7409 70.5125 -166.1198 0.2268 179.6311 179.1292 -1.4666 101.5774 -136.6033 -20.5694 -77.2925 44.5268 160.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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= 2628 NPrTT= 13419 LenC2= 2511 LenP2D= 9160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.90D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00470 0.00627 0.01049 0.01479 0.01523 0.01881 0.02262 0.02689 0.02929 0.04607 0.05525 0.06126 0.06246 0.07438 0.10524 0.11953 0.13509 0.14010 0.14402 0.15904 0.16011 0.16025 0.16826 0.21988 0.22255 0.23608 0.24520 0.25178 0.29249 0.31671 0.31729 0.32102 0.32551 0.32983 0.33917 0.34308 0.36823 0.37108 0.37637 0.41966 0.42430 0.44414 0.44925 0.45504 0.48432 0.51258 0.52430 RFO step: Lambda=-7.09918623D-07. 1 2 3 0.00194117 0.00000247 0.00000000 0.00001516 0.00001504 0.00001504 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.67668 2.66219 2.78124 1.87348 2.79899 1.93892 1.93820 2.74754 2.61882 2.85217 2.61996 2.85018 2.05868 2.08760 2.09009 2.05135 2.08666 2.09991 1.86600 1.89125 1.97944 1.97301 1.94108 1.85566 2.21921 2.20832 1.89868 2.03163 2.35246 1.88340 2.20564 2.19411 2.02260 1.89940 1.87637 1.88375 1.91452 1.86083 1.92100 2.02769 2.33441 1.96864 1.81102 1.94021 1.94404 1.91687 1.87907 -0.00655 -3.12170 0.00239 -3.12686 -0.94627 -3.05245 1.21564 1.05700 -1.06889 -3.07798 -1.17335 2.98394 0.97485 -0.00649 -3.13974 3.13351 0.00026 0.00245 3.12870 -3.13756 -0.01131 2.67871 -1.57615 0.50398 -0.46479 1.56354 -2.63952 0.00807 3.14139 3.11629 -0.03358 1.14171 -3.00727 -0.98635 -1.96461 0.16959 2.19052 0.00000 -0.00007 0.00009 0.00002 0.00001 -0.00005 -0.00003 -0.00009 0.00003 0.00001 0.00006 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00007 -0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00004 -0.00004 0.00000 -0.00002 0.00008 -0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00007 0.00001 -0.00008 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00011 0.00010 -0.00014 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00011 0.00000 0.00009 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00003 0.00005 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00009 -0.00002 0.00003 0.00020 -0.00023 -0.00014 -0.00017 -0.00035 0.00013 0.00011 0.00010 0.00002 0.00007 -0.00007 0.00004 -0.00002 -0.00006 0.00006 -0.00028 -0.00032 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00007 0.00015 -0.00005 -0.00028 -0.00002 0.00007 -0.00006 0.00024 0.00004 -0.00015 -0.00008 -0.00044 0.00040 0.00017 0.00005 -0.00024 -0.00034 -0.00008 0.00006 0.00034 -0.00010 0.00013 0.00010 0.00117 -0.00158 -0.00052 0.00146 0.00127 0.00114 -0.00006 -0.00016 -0.00058 -0.00023 -0.00033 -0.00075 -0.00226 -0.00133 -0.00112 -0.00019 0.00236 0.00104 0.00123 -0.00009 -0.00177 -0.00188 -0.00154 -0.00041 -0.00052 -0.00018 0.00133 0.00042 0.00001 -0.00090 -0.00115 -0.00098 -0.00078 0.00024 0.00040 0.00061 0.00000 -0.00005 0.00012 0.00001 0.00032 0.00011 0.00016 -0.00010 -0.00004 0.00002 0.00003 -0.00011 0.00001 -0.00013 -0.00006 0.00000 -0.00003 -0.00005 -0.00003 -0.00030 -0.00017 -0.00006 0.00008 0.00008 0.00014 -0.00022 0.00004 -0.00009 0.00007 -0.00007 0.00059 -0.00052 -0.00022 -0.00027 0.00007 -0.00019 0.00026 0.00040 -0.00001 0.00027 -0.00027 -0.00010 0.00002 -0.00010 -0.00008 0.00010 0.00016 0.00144 0.00064 -0.00124 -0.00045 -0.00382 -0.00368 -0.00384 0.00203 0.00265 0.00227 0.00213 0.00274 0.00237 0.00034 0.00001 -0.00005 -0.00038 0.00057 -0.00041 0.00096 -0.00002 0.00522 0.00513 0.00534 0.00475 0.00466 0.00487 -0.00111 -0.00078 -0.00010 0.00023 0.00040 -0.00026 0.00025 -0.00067 -0.00132 -0.00081 0.00008 -0.00006 0.00015 0.00021 0.00009 -0.00003 -0.00001 -0.00045 0.00010 0.00013 0.00012 -0.00008 0.00007 -0.00020 -0.00002 -0.00002 -0.00009 0.00002 -0.00033 -0.00063 -0.00014 -0.00004 0.00014 0.00005 0.00010 -0.00015 0.00021 -0.00007 -0.00015 -0.00010 0.00067 -0.00057 0.00002 -0.00023 -0.00007 -0.00027 -0.00018 0.00081 0.00017 0.00032 -0.00051 -0.00043 -0.00006 -0.00004 0.00026 0.00000 0.00030 0.00155 0.00179 -0.00282 -0.00097 -0.00236 -0.00241 -0.00271 0.00195 0.00247 0.00168 0.00191 0.00243 0.00164 -0.00192 -0.00132 -0.00117 -0.00057 0.00292 0.00063 0.00218 -0.00011 0.00344 0.00326 0.00380 0.00433 0.00415 0.00469 0.00022 -0.00037 -0.00009 -0.00068 -0.00075 -0.00124 -0.00053 -0.00043 -0.00092 -0.00020 2.67676 2.66213 2.78139 1.87369 2.79908 1.93889 1.93819 2.74709 2.61892 2.85230 2.62009 2.85009 2.05876 2.08740 2.09007 2.05133 2.08656 2.09993 1.86568 1.89062 1.97930 1.97297 1.94123 1.85570 2.21931 2.20817 1.89889 2.03156 2.35231 1.88330 2.20631 2.19354 2.02262 1.89917 1.87629 1.88349 1.91434 1.86164 1.92116 2.02800 2.33390 1.96821 1.81096 1.94018 1.94430 1.91688 1.87937 -0.00500 -3.11990 -0.00043 -3.12782 -0.94863 -3.05485 1.21293 1.05895 -1.06643 -3.07630 -1.17144 2.98637 0.97649 -0.00841 -3.14106 3.13233 -0.00032 0.00537 3.12933 -3.13538 -0.01142 2.68215 -1.57289 0.50778 -0.46045 1.56769 -2.63483 0.00829 3.14102 3.11620 -0.03426 1.14096 -3.00852 -0.98687 -1.96503 0.16867 2.19032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000044 0.007314 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951339e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 5 8 9 18 7 16 17 6 8 9 6 7 10 11 12 13 14 15 1.4164 1.4088 1.4718 0.9914 1.4812 1.026 1.0256 1.4539 1.3858 1.5093 1.3864 1.5082 1.0894 1.1047 1.106 1.0855 1.1042 1.1112 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 9 7 7 16 6 6 8 1 1 6 4 4 5 3 3 3 5 5 11 1 1 4 2 2 2 4 4 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 18 16 17 17 8 9 9 6 7 7 5 10 10 5 11 12 11 12 12 4 13 13 4 14 15 14 15 15 106.9142 108.3604 113.4133 113.0454 111.216 106.3213 127.1515 126.5271 108.7864 116.4038 134.7859 107.9111 126.3738 125.7132 115.8867 108.8277 107.508 107.9312 109.6937 106.6179 110.065 116.1779 133.752 112.7948 103.7637 111.166 111.3854 109.8288 107.6629 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 5 5 18 18 18 16 16 16 17 17 17 8 8 9 9 6 6 9 9 6 6 6 8 8 8 1 1 7 7 1 1 1 6 6 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 9 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 6 7 4 13 4 14 15 5 11 12 5 11 12 5 10 5 10 1 13 1 13 2 14 15 2 14 15 4 10 4 10 3 11 12 3 11 -0.375 -178.86 0.1371 -179.1557 -54.2174 -174.8924 69.6509 60.5615 -61.2431 -176.3553 -67.2281 170.9672 55.8551 -0.3719 -179.8938 179.5367 0.0148 0.1401 179.2616 -179.7692 -0.6478 153.479 -90.3067 28.876 -26.6302 89.5841 -151.2332 0.4624 179.9882 178.5502 -1.9239 65.4153 -172.3041 -56.5134 -112.5636 9.717 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 0 118.0697 AuxInfo=1/0/N:6,7,9,8,4,5,3,2,1/CRV:1.3,4.3,5.3,6.3/rA:18OONC3C3C3CC3CHHHHHHHHH/rB:;;;s1;s4s5;s3s5;s1s4;s2s4;s6;s7;s7;s8;s9;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.298183 0.000000 3.365965 6.587408 0.000000 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1.416440 4.717482 2.533637 2.296949 0.000000 2.278885 3.839917 3.681993 1.453937 1.386425 0.000000 2.486193 6.213121 1.481163 3.795801 1.508248 2.672665 0.000000 1.408771 2.969012 4.365685 1.385822 2.269811 2.273082 3.676625 0.000000 3.753773 1.471769 6.094062 1.509302 3.762408 2.653764 5.232679 2.586190 0.000000 3.331051 4.366051 4.111595 2.275840 2.207327 1.089409 3.090614 3.326985 3.029090 0.000000 3.390990 6.627862 2.114318 4.187541 2.126297 2.831081 1.104709 4.393654 5.482969 2.840012 0.000000 2.745993 6.765801 2.098290 4.348024 2.149984 3.377738 1.106030 4.028131 5.804649 3.864329 1.772723 0.000000 2.124218 2.954202 5.138016 2.275852 3.273299 3.350731 4.581477 1.085528 3.065000 4.387652 5.388958 4.810214 0.000000 4.272709 2.039286 6.754929 2.170871 4.282213 3.193274 5.718924 3.125808 1.104210 3.477379 5.914384 6.143047 3.506387 0.000000 4.406633 2.140553 6.279448 2.156536 4.111289 2.820554 5.469905 3.423995 1.111226 2.818371 5.536452 6.180903 4.032511 1.788492 0.000000 3.502351 6.728785 1.026032 4.667729 2.821507 3.684082 2.110531 4.543952 5.985005 3.987261 2.464607 2.986118 5.348075 6.760104 6.021974 0.000000 2.959989 6.909950 1.025649 4.844438 2.863220 4.124434 2.105985 4.257114 6.306700 4.751677 2.991178 2.407031 4.847041 6.981666 6.629948 1.693031 0.000000 4.200858 0.991405 6.531254 2.627092 4.633771 3.879703 6.072517 2.945951 2.016981 4.453443 6.543246 6.712815 2.919289 2.869700 2.461005 6.288394 6.517007 0.000000 4.8723953 0.7683202 0.7180784 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= 107 107 107 107 107 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 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 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= 2628 NPrTT= 13419 LenC2= 2503 LenP2D= 9105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.14D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.467748672275 -438.492356907618 -0.024608235343 -438.613032242356 -0.120675334738 -438.621065451597 -0.008033209240 -438.629853804636 -0.008788353039 -438.631213521066 -0.001359716431 -438.631228214631 -0.000014693565 -438.631231852310 -0.000003637678 -438.631308657574 -0.000076805265 -438.631308634678 0.000000022896 -438.631308744848 -0.000000110170 -438.631308761239 -0.000000016391 -438.631308765684 -0.000000004444 -438.631308765922 -0.000000000238 -438.631308765938 -0.000000000016 -438.631308765946 -0.000000000008 -438.631308766 16 4.370009376195e+02 -1.897783660111e+03 5.859196725963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18330284. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53020204e-02 -6.44188716e-01 3.91450769e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000145094 -0.001964284 0.000691379 0.022162922 0.008312941 -0.014830590 -0.003612598 0.003469088 0.002308925 -0.001701818 -0.007502951 0.008370933 -0.017438322 0.009248419 0.001074793 0.008852331 0.005802821 -0.003773167 -0.015811182 0.002028659 0.011583693 -0.001560417 0.004820370 -0.004412721 0.007783629 0.001964637 0.009738059 -0.002220184 -0.009677836 0.007059208 0.001689266 0.000331474 -0.007402492 0.005600286 -0.007710219 0.000873936 0.010335930 0.008098366 -0.005590279 -0.003782502 -0.004938922 0.001257351 -0.004890034 -0.000529736 0.006796490 0.001459189 -0.012435321 0.004789942 -0.002139907 0.005217312 -0.011658580 -0.004581496 -0.004534818 -0.006876879 0.022162922 0.007579720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -438.638854110771 -438.638905112180 -0.000051001410 -438.638902287766 0.000002824414 -438.638906937473 -0.000004649707 -438.638906950733 -0.000000013260 -438.638906998697 -0.000000047964 -438.638907000306 -0.000000001609 -438.638907000434 -0.000000000128 -438.638907000454 -0.000000000021 -438.638907000456 -0.000000000002 -438.638907000 10 4.366192049594e+02 -1.888034412896e+03 5.813416376134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18329051. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.827551 -18.763955 -13.978660 -9.958095 -9.956925 -9.951365 -9.938959 -9.918897 -9.910192 -1.014303 -0.930608 -0.806744 -0.742149 -0.694681 -0.633668 -0.607946 -0.536219 -0.503791 -0.474370 -0.453752 -0.433152 -0.410381 -0.400086 -0.389693 -0.382950 -0.365371 -0.362441 -0.337799 -0.316821 -0.284389 -0.249366 -0.226087 -0.208434 -0.181734 -0.038922 0.009933 0.043846 0.061709 0.086375 0.094800 0.106483 0.113204 0.125336 0.133846 0.151682 0.160008 0.173801 0.180340 0.187882 0.194532 0.208896 0.247324 0.254570 0.265163 0.285042 0.298411 0.302694 0.320437 0.339022 0.358145 0.362347 0.377293 0.387740 0.403895 0.415697 0.436218 0.452128 0.465564 0.496463 0.504736 0.568534 0.604535 0.612007 0.647320 0.665596 0.684939 0.711198 0.734424 0.774832 0.829707 0.834683 0.854902 0.885175 0.916781 0.937729 0.943674 0.969226 0.973120 1.033131 1.084291 1.098743 1.105964 1.188166 1.229026 1.281386 1.330687 1.405039 1.599941 1.704343 22.326801 22.448271 22.569204 22.596595 22.634481 22.729273 31.453280 41.468068 41.496202 29.116170 29.119131 22.049975 15.956248 15.959453 15.955922 15.958708 15.955112 15.954376 2.484180 2.539068 1.782265 1.799785 1.794865 1.676846 1.629855 1.620507 1.600692 1.330466 1.219343 1.533916 1.375712 1.493010 1.391077 1.492842 1.559261 1.434281 1.409118 2.126871 2.131233 1.683710 2.067794 1.424948 1.682863 1.823578 1.598982 1.509087 1.440244 1.494044 1.471084 1.654831 1.356636 1.400898 1.267374 1.789299 1.279684 1.569434 1.214549 1.350272 1.551176 1.439119 1.595695 1.328487 1.527860 1.450207 1.741929 1.647832 1.402892 1.813500 1.587123 2.059161 1.733821 2.057215 1.934832 1.574680 1.687767 1.606106 2.931584 2.282828 2.795196 2.092784 2.072060 2.605280 2.856293 2.193953 2.224143 2.205576 2.643393 2.644686 2.847469 2.781664 2.791223 2.879447 2.966035 3.039725 3.255463 2.667714 3.006363 2.683483 2.610784 2.632631 2.930837 2.728702 2.964534 2.694736 2.801477 3.307491 4.700200 5.315806 57.407889 57.410331 57.397836 57.396310 57.387952 57.386129 80.074088 105.852756 105.845752 4.366192049594D+02 PT579.300S Thu Nov 2 04:08:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.227834 -0.430934 -0.511641 0.336106 0.357882 -0.555388 -0.540643 -0.307902 -0.454723 0.279632 0.229076 0.241903 0.288878 0.229115 0.199484 0.263615 0.267688 0.335688 0.00000 -9.95137 -9.93896 -9.91890 -9.91019 -1.01430 -0.93061 -0.80674 -0.74215 -0.69468 -0.63367 -0.60795 -0.53622 -0.50379 -0.47437 -0.45375 -0.43315 -0.41038 -0.40009 -0.38969 -0.38295 -0.36537 -0.36244 -0.33780 -0.31682 -0.28439 -0.24937 -0.22609 -0.20843 -0.18173 -0.03892 0.00993 0.04385 0.06171 0.08638 0.09480 0.10648 0.11320 0.12534 0.13385 0.15168 0.16001 0.17380 0.18034 0.18788 0.19453 0.20890 0.24732 0.25457 0.26516 0.28504 0.29841 0.30269 0.32044 0.33902 0.35814 0.36235 0.37729 0.38774 0.40390 0.41570 0.43622 0.45213 0.46556 0.49646 0.50474 0.56853 0.60453 0.61201 0.64732 0.66560 0.68494 0.71120 0.73442 0.77483 0.82971 0.83468 0.85490 0.88518 0.91678 0.93773 0.94367 0.96923 0.97312 1.03313 1.08429 1.09874 1.10596 1.18817 1.22903 1.28139 1.33069 1.40504 1.59994 1.70434 22.32680 22.44827 22.56920 22.59659 22.63448 22.72927 31.45328 41.46807 41.49620 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 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 -18.82755 -18.76396 -13.97866 -9.95810 -9.95692 -9.95137 -9.93896 -9.91890 -9.91019 -1.01430 -0.93061 -0.80674 -0.74215 -0.69468 -0.63367 -0.60795 -0.53622 -0.50379 -0.47437 -0.45375 -0.43315 -0.41038 -0.40009 -0.38969 -0.38295 -0.36537 -0.36244 -0.33780 -0.31682 -0.28439 -0.24937 -0.22609 -0.20843 -0.18173 -0.03892 0.00993 0.04385 0.06171 0.08638 0.09480 0.10648 0.11320 0.12534 0.13385 0.15168 0.16001 0.17380 0.18034 0.18788 0.19453 0.20890 0.24732 0.25457 0.26516 0.28504 0.29841 0.30269 0.32044 0.33902 0.35814 0.36235 0.37729 0.38774 0.40390 0.41570 0.43622 0.45213 0.46556 0.49646 0.50474 0.56853 0.60453 0.61201 0.64732 0.66560 0.68494 0.71120 0.73442 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13240 0.85929 0.95747 0.89177 1.06927 1.17793 1.16997 0.22742 0.38764 0.36735 1.13238 0.85948 0.94940 0.90472 1.18917 1.25611 0.98476 0.45560 0.47697 0.22826 1.15934 0.83116 0.84015 0.74352 1.18560 0.94025 0.94051 0.55023 0.15201 0.19318 1.17436 0.81414 0.75614 0.35376 0.90424 0.84734 0.85556 -0.12757 0.05936 0.05962 1.17451 0.81402 0.77698 0.31552 0.94591 0.78544 0.77461 -0.11693 0.09269 0.07992 1.17431 0.81416 0.74218 0.56506 0.88239 0.87409 0.88787 0.06242 0.27180 0.26380 1.17428 0.81428 0.72827 0.66368 0.84973 0.93867 0.86466 0.11116 0.23366 0.14100 1.17442 0.81414 0.76314 0.50797 0.70965 0.90763 0.93458 0.09139 0.19988 0.19881 1.17437 0.81422 0.73915 0.66005 0.83069 0.96658 0.80282 0.11320 0.22365 0.10402 0.51183 0.22138 0.51231 0.25771 0.51079 0.25233 0.51010 0.20630 0.51266 0.24930 0.51392 0.28584 0.50251 0.22988 0.50099 0.21776 0.48881 0.17483 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.240507 -0.436843 -0.535962 0.303045 0.357323 -0.538073 -0.519373 -0.301601 -0.428749 0.266791 0.229973 0.236879 0.283603 0.238036 0.200239 0.267609 0.281245 0.336364 0.00000 -7.77203830e-02 -6.36189879e-01 2.93272310e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1975 -1.6170 0.0745 1.6308 -69.4989 -51.2597 -47.7119 -3.5444 0.5826 -0.2639 -13.3421 4.8971 8.4450 -3.5444 0.5826 -0.2639 -6.4607 2.9085 -6.5178 0.2248 4.3729 2.4932 2.2931 -1.9278 -1.5919 0.9460 -2136.7823 -167.9163 -199.6436 -139.7859 12.5067 -32.4576 27.8532 -12.4212 24.1237 -285.7985 -248.2209 -54.0730 24.8592 -4.7244 -10.9454 0 -438.638907 5.629E-9 8.673E-5 -9.9194962,3.6408779,6.2786183,-2.635174,0.433114,-0.196203 C01 [X(C6H9N1O2)] -0.0777204 -0.6361899 0.0293272 @ 0.000016020 0.000307083 0.000188648 0.000055635 0.000104049 -0.000072873 0.000050553 -0.000025316 -0.000087712 -0.000031112 0.000038886 0.000129828 -0.000018995 -0.000075280 -0.000046411 0.000192643 -0.000015721 -0.000033339 -0.000035271 0.000018843 0.000008637 -0.000155982 -0.000252627 -0.000221545 -0.000061794 0.000001307 0.000125192 -0.000066284 0.000016232 0.000017633 0.000042444 -0.000014764 -0.000025941 0.000008004 -0.000019052 -0.000025881 0.000028240 -0.000033048 0.000014121 0.000014015 -0.000029193 0.000005618 0.000007107 -0.000003053 -0.000056528 -0.000030801 0.000031630 0.000040510 -0.000011217 -0.000010595 0.000030337 -0.000003206 -0.000039382 0.000009706 118.0697 AuxInfo=1/0/N:6,7,9,8,4,5,3,2,1/CRV:1.3,4.3,5.3,6.3/rA:18OONC3C3C3CC3CHHHHHHHHH/rB:;;;s1;s4s5;s3s5;s1s4;s2s4;s6;s7;s7;s8;s9;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000195093 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:6,7,9,8,4,5,3,2,1/CRV:1.3,4.3,5.3,6.3/rA:18OONC3C3C3CC3CHHHHHHHHH/rB:;;;s1;s4s5;s3s5;s1s4;s2s4;s6;s7;s7;s8;s9;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3697.inp" -scrdir="/scratch/" chk=000195093-Freq.chk nprocshared=4 mem=7GB #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 000195093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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| 0.000334 0.000091 0.049191 0.015807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.288157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 431.4346391935 108 252 108 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 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 0 118.0697 AuxInfo=1/0/N:6,7,9,8,4,5,3,2,1/CRV:1.3,4.3,5.3,6.3/rA:18OONC3C3C3CC3CHHHHHHHHH/rB:;;;s1;s4s5;s3s5;s1s4;s2s4;s6;s7;s7;s8;s9;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.328171 0.000000 3.119874 6.875655 0.000000 2.290144 2.483010 4.662728 0.000000 1.416440 4.717483 2.533637 2.296950 0.000000 2.278885 3.839917 3.681993 1.453937 1.386425 0.000000 2.486192 6.213121 1.481163 3.795802 1.508248 2.672665 0.000000 1.408771 2.969011 4.365685 1.385823 2.269812 2.273083 3.676626 0.000000 3.753773 1.471769 6.094063 1.509302 3.762409 2.653765 5.232679 2.586191 0.000000 3.331051 4.366051 4.111595 2.275840 2.207328 1.089409 3.090615 3.326985 3.029090 0.000000 3.390990 6.627862 2.114318 4.187541 2.126297 2.831081 1.104709 4.393654 5.482969 2.840011 0.000000 2.745993 6.765801 2.098290 4.348025 2.149984 3.377738 1.106030 4.028132 5.804649 3.864329 1.772724 0.000000 2.124218 2.954202 5.138016 2.275852 3.273299 3.350731 4.581477 1.085527 3.065000 4.387651 5.388958 4.810214 0.000000 4.272709 2.039286 6.754930 2.170871 4.282214 3.193274 5.718925 3.125808 1.104210 3.477379 5.914384 6.143048 3.506387 0.000000 4.406633 2.140553 6.279448 2.156536 4.111290 2.820554 5.469906 3.423996 1.111226 2.818372 5.536452 6.180904 4.032511 1.788492 0.000000 3.502351 6.728785 1.026032 4.667730 2.821507 3.684082 2.110531 4.543953 5.985006 3.987261 2.464607 2.986118 5.348075 6.760104 6.021975 0.000000 2.959988 6.909949 1.025649 4.844438 2.863220 4.124433 2.105985 4.257113 6.306700 4.751677 2.991178 2.407031 4.847041 6.981666 6.629949 1.693031 0.000000 4.200858 0.991405 6.531254 2.627091 4.633771 3.879702 6.072517 2.945951 2.016981 4.453443 6.543245 6.712815 2.919289 2.869700 2.461004 6.288393 6.517007 0.000000 C6H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:6,7,9,8,4,5,3,2,1/CRV:1.3,4.3,5.3,6.3/rA:18OONC3C3C3CC3CHHHHHHHHH/rB:;;;s1;s4s5;s3s5;s1s4;s2s4;s6;s7;s7;s8;s9;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;; 4.8723951 0.7683201 0.7180784 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= 2628 NPrTT= 13419 LenC2= 2503 LenP2D= 9105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.14D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.483988100558 -438.507938696417 -0.023950595859 -438.622564546150 -0.114625849733 -438.628211619916 -0.005647073766 -438.637385704572 -0.009174084656 -438.638877770836 -0.001492066263 -438.638905398400 -0.000027627565 -438.638909640867 -0.000004242467 -438.638899053632 0.000010587235 -438.638898855123 0.000000198509 -438.638899164984 -0.000000309861 -438.638899175292 -0.000000010308 -438.638899178074 -0.000000002782 -438.638899178161 -0.000000000087 -438.638899178197 -0.000000000035 -438.638899178202 -0.000000000006 -438.638899178 16 4.366192168777e+02 -1.888034392086e+03 5.813416368368e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18329231. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18323396. 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= 5886 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= 4.41D-15 1.75D-09 XBig12= 1.45D+02 5.13D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 5.16D+01 2.04D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 2.05D-01 5.09D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 6.05D-05 8.79D-04. 31 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 4.30D-09 9.32D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 4.92D-13 1.44D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 250 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.236 0.136 74.238 -0.950 0.325 51.870 160.230 4.994 147.261 -0.083 4.842 79.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT372.800S Thu Nov 2 04:10:34 2017 -18.82755 -18.76395 -13.97866 -9.95810 -9.95692 -9.95136 -9.93896 -9.91890 -9.91020 -1.01430 -0.93061 -0.80674 -0.74215 -0.69468 -0.63367 -0.60795 -0.53622 -0.50379 -0.47437 -0.45375 -0.43315 -0.41038 -0.40009 -0.38969 -0.38295 -0.36537 -0.36244 -0.33780 -0.31682 -0.28439 -0.24936 -0.22608 -0.20844 -0.18173 -0.03892 0.00994 0.04385 0.06171 0.08637 0.09480 0.10649 0.11321 0.12534 0.13385 0.15168 0.16001 0.17381 0.18035 0.18788 0.19454 0.20891 0.24732 0.25457 0.26515 0.28504 0.29841 0.30269 0.32043 0.33902 0.35813 0.36234 0.37730 0.38774 0.40390 0.41568 0.43624 0.45212 0.46556 0.49646 0.50474 0.56854 0.60452 0.61201 0.64732 0.66559 0.68494 0.71121 0.73443 0.77483 0.82971 0.83469 0.85490 0.88518 0.91678 0.93774 0.94368 0.96923 0.97313 1.03313 1.08430 1.09875 1.10596 1.18816 1.22902 1.28141 1.33068 1.40503 1.59994 1.70434 22.32680 22.44827 22.56921 22.59659 22.63448 22.72927 31.45328 41.46808 41.49620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.240506 -0.436856 -0.535989 0.303050 0.357255 -0.538002 -0.519351 -0.301619 -0.428722 0.266775 0.229971 0.236883 0.283632 0.238026 0.200239 0.267608 0.281242 0.336364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.240506 -0.100492 0.012861 0.303050 0.357255 -0.271227 -0.052498 -0.017987 0.009543 0.00000 -1.12862983e-01 3.86492484e-01 4.99492348e-01 1.01235936e+02 1.36178673e-01 7.42376602e+01 -9.50284770e-01 3.25211853e-01 5.18702146e+01 -6.2397 -4.1999 0.0007 0.0008 0.0009 6.2370 49.6530 58.6242 113.4984 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 49.6526 58.6065 113.4970 176.6214 213.0767 266.5238 323.5552 344.2437 383.4012 465.6044 591.0690 610.0837 641.8747 691.0690 746.2478 762.1477 821.5153 842.3894 903.5409 941.6064 980.0758 991.7637 1069.0822 1074.8518 1112.5155 1136.7378 1162.4228 1205.3431 1248.8771 1291.1152 1327.6746 1338.4887 1350.6629 1400.6534 1440.6778 1471.8963 1531.4393 1599.7908 1647.7609 2955.4738 3003.4866 3049.7595 3064.0404 3212.6465 3265.4570 3448.2444 3552.1952 3575.0406 4.8375 2.4001 4.1558 3.2036 2.2045 1.6594 2.5948 1.5506 1.6693 3.7812 2.8640 3.6895 1.7876 3.7867 2.8820 1.5650 1.3819 1.7289 2.7319 3.5754 1.9577 4.2228 4.1294 4.1136 1.3959 2.0187 1.1370 1.3871 2.5578 1.4967 1.2312 1.2373 1.4549 2.1163 1.0801 1.0929 6.2836 6.2666 1.0839 1.0688 1.0611 1.0935 1.1023 1.0982 1.1001 1.0450 1.0660 1.0972 0.0070 0.0049 0.0315 0.0589 0.0590 0.0695 0.1600 0.1083 0.1446 0.4830 0.5895 0.8091 0.4339 1.0655 0.9456 0.5356 0.5495 0.7228 1.3140 1.8677 1.1080 2.4472 2.7808 2.8001 1.0179 1.5369 0.9052 1.1874 2.3505 1.4700 1.2787 1.3060 1.5637 2.4462 1.3208 1.3950 8.6828 9.4494 1.7340 5.5003 5.6398 5.9925 6.0973 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