Gaussian 09 GINC-KIMIK2131 CBGUSER 000070957 EM64L-G09RevD.01 8-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 130.0804 0 1 AuxInfo=1/0/N:10,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.2/rA:19OON2C3C3C3C3CCC3HHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4;s2s5;s6s7;s6;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25704.inp" -scrdir="/scratch/" chk=000070957.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 000070957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 8 18 9 19 4 5 6 8 7 9 10 11 10 12 13 14 15 16 17 1.4222 0.9723 1.4221 0.9724 1.3519 1.3519 1.3855 1.4924 1.3856 1.4923 1.3905 1.0847 1.3904 1.0847 1.0944 1.0943 1.0943 1.0944 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 3 3 6 3 3 7 4 4 10 5 5 10 1 1 1 4 4 13 2 2 2 5 5 15 6 6 7 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 18 19 5 6 8 8 7 9 9 10 11 11 10 12 12 4 13 14 13 14 14 5 15 16 15 16 16 7 17 17 107.0058 107.0133 116.3694 124.0398 116.6114 119.3488 124.0456 116.5852 119.3691 117.9054 122.2636 119.8273 117.8994 122.259 119.838 107.2107 109.3627 108.7582 110.4286 111.422 109.5966 107.2092 108.7614 109.3589 111.4301 110.4207 109.5984 119.7404 120.1293 120.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 5 5 4 4 3 3 8 8 3 3 3 6 6 6 3 3 9 9 3 3 3 7 7 7 4 4 11 11 5 5 12 12 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 4 4 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 13 14 5 15 16 6 8 7 9 10 11 10 11 1 13 14 1 13 14 10 12 10 12 2 15 16 2 15 16 7 17 7 17 6 17 6 17 179.3225 59.576 -60.0801 -179.3086 60.0836 -59.5745 0.0088 179.9998 -0.0246 -179.9882 0.0004 179.2995 -179.9903 -0.6913 135.0008 -105.9372 16.1087 -45.0078 74.0542 -163.8999 0.0301 -179.2835 179.9928 0.6791 -135.0265 -16.1268 105.9214 45.0081 163.9078 -74.044 0.0049 179.692 -179.3118 0.3752 -0.0191 -179.7061 179.3118 -0.3752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2937 LenP2D= 10615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.31D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00253 0.00867 0.01399 0.01673 0.01793 0.02204 0.02238 0.02243 0.02279 0.02320 0.02539 0.06596 0.06657 0.07603 0.07716 0.11165 0.11392 0.13585 0.13863 0.14659 0.16000 0.16000 0.16000 0.17234 0.22039 0.22199 0.23542 0.24253 0.25000 0.25285 0.26215 0.33195 0.33831 0.34313 0.34320 0.34496 0.34662 0.35319 0.35431 0.35576 0.42139 0.42832 0.43873 0.45532 0.47440 0.49583 0.52899 0.53035 0.54015 0.55512 RFO step: Lambda=-7.61871965D-08. 1 2 0.00066898 0.00000034 0.00000029 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.77261 1.86780 2.77261 1.86780 2.58044 2.58044 2.67185 2.86712 2.67185 2.86712 2.67069 2.06342 2.67069 2.06342 2.09900 2.09904 2.09904 2.09901 2.07037 1.91029 1.91029 2.06435 2.14432 2.00602 2.13284 2.14432 2.00603 2.13284 2.06290 2.07917 2.14112 2.06290 2.07917 2.14112 1.89511 1.94715 1.94703 1.89587 1.89583 1.88165 1.89511 1.94703 1.94715 1.89583 1.89587 1.88165 2.08759 2.09780 2.09780 3.13959 1.05078 -1.05490 -3.13954 1.05495 -1.05073 -0.00042 3.14096 0.00041 -3.14094 -0.00004 -3.14145 -3.14141 0.00037 -3.13908 -1.01853 1.02372 0.00230 2.12285 -2.11808 0.00006 3.14147 3.14139 -0.00038 3.13906 -1.02374 1.01851 -0.00229 2.11809 -2.12284 0.00052 -3.14096 -3.14126 0.00044 -0.00053 3.14095 3.14125 -0.00045 0.00009 -0.00002 0.00009 -0.00002 0.00005 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 0.00013 -0.00005 0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00003 -0.00007 -0.00007 -0.00003 0.00001 0.00008 0.00008 0.00004 0.00000 -0.00014 0.00014 0.00000 -0.00014 0.00014 -0.00006 0.00012 -0.00006 -0.00006 0.00012 -0.00006 0.00003 -0.00004 -0.00010 -0.00003 0.00010 0.00005 0.00003 -0.00010 -0.00005 0.00010 -0.00003 0.00005 0.00009 -0.00004 -0.00004 0.00141 0.00145 0.00149 -0.00141 -0.00149 -0.00145 0.00013 0.00001 -0.00014 -0.00001 -0.00003 -0.00031 0.00010 -0.00018 -0.00082 -0.00087 -0.00078 -0.00094 -0.00099 -0.00089 0.00004 0.00032 -0.00010 0.00018 0.00081 0.00076 0.00086 0.00094 0.00089 0.00099 -0.00007 -0.00004 0.00022 0.00025 0.00007 0.00004 -0.00022 -0.00025 0.00015 0.00000 0.00015 0.00000 0.00009 0.00009 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 -0.00010 -0.00010 0.00001 -0.00002 -0.00007 0.00010 -0.00002 -0.00007 0.00010 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00015 -0.00004 0.00000 0.00013 0.00009 -0.00003 -0.00004 -0.00015 0.00013 0.00000 0.00009 0.00003 -0.00002 -0.00002 -0.00007 0.00004 0.00005 0.00006 -0.00006 -0.00005 -0.00024 -0.00002 0.00026 -0.00003 0.00005 0.00028 -0.00019 0.00004 0.00030 0.00011 0.00029 0.00052 0.00033 0.00050 -0.00009 -0.00031 0.00022 -0.00001 -0.00026 -0.00024 -0.00006 -0.00054 -0.00053 -0.00035 0.00013 0.00009 -0.00011 -0.00015 -0.00011 -0.00007 0.00013 0.00016 0.00028 -0.00004 0.00028 -0.00004 0.00010 0.00010 -0.00011 -0.00002 -0.00011 -0.00002 0.00003 -0.00004 0.00003 -0.00004 -0.00007 -0.00010 -0.00010 -0.00007 0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00022 0.00024 -0.00003 -0.00022 0.00024 -0.00006 0.00014 -0.00009 -0.00006 0.00014 -0.00009 0.00001 -0.00019 -0.00014 -0.00003 0.00023 0.00014 0.00001 -0.00014 -0.00019 0.00023 -0.00003 0.00014 0.00012 -0.00006 -0.00006 0.00134 0.00149 0.00154 -0.00135 -0.00156 -0.00150 -0.00010 0.00000 0.00012 -0.00003 0.00002 -0.00003 -0.00009 -0.00014 -0.00052 -0.00076 -0.00049 -0.00042 -0.00066 -0.00039 -0.00005 0.00001 0.00011 0.00017 0.00055 0.00052 0.00079 0.00039 0.00037 0.00064 0.00005 0.00005 0.00011 0.00010 -0.00004 -0.00003 -0.00010 -0.00009 2.77289 1.86775 2.77289 1.86775 2.58054 2.58054 2.67174 2.86710 2.67174 2.86710 2.67071 2.06338 2.67071 2.06338 2.09894 2.09894 2.09894 2.09894 2.07039 1.91027 1.91027 2.06440 2.14429 2.00581 2.13309 2.14429 2.00581 2.13309 2.06284 2.07931 2.14104 2.06284 2.07931 2.14104 1.89512 1.94695 1.94689 1.89584 1.89606 1.88179 1.89511 1.94689 1.94696 1.89606 1.89584 1.88179 2.08771 2.09774 2.09774 3.14093 1.05227 -1.05336 -3.14090 1.05340 -1.05223 -0.00053 3.14095 0.00053 -3.14097 -0.00002 -3.14149 -3.14149 0.00023 -3.13960 -1.01929 1.02323 0.00188 2.12219 -2.11847 0.00001 3.14148 3.14151 -0.00021 3.13961 -1.02322 1.01931 -0.00190 2.11846 -2.12220 0.00057 -3.14091 -3.14115 0.00055 -0.00057 3.14092 3.14116 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000023 0.003243 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.460426e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 8 18 9 19 4 5 6 8 7 9 10 11 10 12 13 14 15 16 17 1.4672 0.9884 1.4672 0.9884 1.3655 1.3655 1.4139 1.5172 1.4139 1.5172 1.4133 1.0919 1.4133 1.0919 1.1107 1.1108 1.1108 1.1107 1.0956 -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|-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 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 8 9 4 3 3 6 3 3 7 4 4 10 5 5 10 1 1 1 4 4 13 2 2 2 5 5 15 6 6 7 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 18 19 5 6 8 8 7 9 9 10 11 11 10 12 12 4 13 14 13 14 14 5 15 16 15 16 16 7 17 17 109.4516 109.4516 118.2788 122.8603 114.9367 122.203 122.8603 114.9368 122.2029 118.1953 119.1274 122.6773 118.1953 119.1274 122.6773 108.5817 111.5632 111.5569 108.6254 108.6232 107.8105 108.5817 111.5568 111.5633 108.623 108.6255 107.8105 119.6101 120.195 120.195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 19 19 19 5 5 4 4 3 3 8 8 3 3 3 6 6 6 3 3 9 9 3 3 3 7 7 7 4 4 11 11 5 5 12 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 4 4 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 4 13 14 5 15 16 6 8 7 9 10 11 10 11 1 13 14 1 13 14 10 12 10 12 2 15 16 2 15 16 7 17 7 17 6 17 6 179.8854 60.2055 -60.4413 -179.8826 60.4443 -60.2024 -0.0241 179.9637 0.0236 -179.9625 -0.0024 -179.9921 -179.9893 0.021 -179.8559 -58.3576 58.6549 0.132 121.6303 -121.3572 0.0034 179.9929 179.9885 -0.0219 179.8549 -58.6561 58.3564 -0.1314 121.3577 -121.6298 0.0299 -179.9639 -179.9809 0.0254 -0.0304 179.9634 179.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 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0.00793 -0.03043 -0.03203 0.00000 0.00026 0.00006 0.00000 0.00007 0.00003 0.00008 0.00007 -0.00008 -0.00001 0.09510 0.09715 -0.02239 -0.00190 0.05219 -0.08941 -0.05585 -0.01848 0.08115 0.10728 -0.10837 0.09690 0.07937 0.05393 -0.02283 -0.01796 -0.04795 -0.03487 -0.01260 -0.00471 0.09646 0.10675 -0.00823 -0.03058 0.00725 0.00991 -0.01923 0.03120 0.02131 0.08443 -0.08858 0.03812 -0.03818 -0.01093 -0.01227 -0.02493 -0.03342 -0.07090 -0.04417 0.06503 -0.04089 0.03735 -0.04655 -0.00326 0.02074 0.02109 -0.00949 0.02810 -0.00462 0.02494 -0.00459 -0.01868 -0.01329 0.00041 0.02054 -0.02890 0.03084 -0.01422 -0.03257 -0.04463 -0.00801 0.00355 0.07063 0.06003 0.08930 -0.03251 -0.09375 0.01988 -0.05165 -0.28244 0.05677 0.26018 -0.00997 0.20346 -0.05016 0.04192 -0.09665 0.15852 0.39953 0.50516 -0.11936 0.19246 0.26221 0.21897 -0.01551 -0.68660 0.35944 0.66138 0.23638 0.01212 0.04175 0.09063 -0.03775 -0.04286 -0.02253 -0.01797 0.45531 0.47938 -0.00345 0.00132 -0.00007 0.00140 0.00047 -0.00277 -0.00508 -0.00348 0.01736 -0.01729 0.00001 0.00091 -0.00019 0.00042 -0.00004 0.00086 0.00098 0.00042 0.00061 0.00066 0.00342 0.00486 -0.00701 -0.00404 0.01789 -0.03623 -0.02323 -0.01134 0.04009 0.06064 -0.06222 0.06979 0.05296 0.04218 -0.02067 -0.00157 -0.05747 -0.02202 -0.01681 0.01239 0.05331 0.07755 -0.00596 -0.04378 0.00918 0.01580 -0.01440 0.11334 0.08728 0.67592 -0.75056 0.41752 -0.42124 -0.12344 -0.26914 -0.21627 -0.38664 -0.79258 -0.47006 0.62267 -0.40151 0.22621 -0.43626 0.18393 0.30966 0.21743 -0.07547 0.02923 -0.31365 -0.07968 0.00680 -0.06880 -0.18323 0.14006 0.02240 -0.25743 0.13884 -0.13488 0.04090 -0.39312 0.24763 -0.05287 -0.32716 0.15572 0.27342 0.20745 0.06841 -0.07559 0.08240 0.00899 -0.04591 0.03061 -0.02110 0.06355 -0.14811 0.09956 0.57038 -0.57346 -1.19478 -1.17766 -0.34215 -0.20745 -0.89370 -0.48207 0.48203 0.16068 -0.43143 -0.15840 0.04508 -0.16058 -0.18748 0.45761 -0.17284 -0.57719 0.14592 0.03987 0.02159 0.10753 -0.05967 -0.01479 0.00550 -0.02888 0.02948 -0.00674 -0.00594 0.00794 0.02945 -0.03293 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85952 0.94420 0.90317 1.03480 1.23857 1.18901 0.24373 0.47917 0.42108 1.13231 0.85952 0.94420 0.90316 1.03474 1.23856 1.18910 0.24367 0.47917 0.42115 1.15975 0.83028 0.89047 0.74169 0.93728 1.16033 0.84046 -0.11540 0.31963 0.28445 1.17436 0.81398 0.77310 0.33185 0.89428 0.92523 0.76970 -0.09782 0.05697 0.21403 1.17436 0.81398 0.77311 0.33189 0.89428 0.92522 0.76967 -0.09790 0.05690 0.21404 1.17432 0.81405 0.75576 0.50119 0.95491 0.92831 0.76566 0.13207 0.03989 0.21915 1.17432 0.81405 0.75576 0.50116 0.95494 0.92830 0.76568 0.13203 0.03994 0.21915 1.17430 0.81414 0.74682 0.64153 0.85806 0.93800 0.84549 0.12438 0.21428 0.11107 1.17430 0.81414 0.74683 0.64148 0.85802 0.93804 0.84556 0.12431 0.21429 0.11112 1.17440 0.81409 0.76030 0.49102 0.93318 0.95305 0.73459 -0.07001 0.15639 0.23622 0.51541 0.21873 0.51541 0.21870 0.52174 0.27570 0.51969 0.24812 0.51971 0.24805 0.52175 0.27570 0.52047 0.23860 0.49996 0.15048 0.49995 0.15049 -0.0004 0.4544 2.1727 2.2197 -39.9609 -52.4797 -63.1257 -0.0002 0.0009 -0.5697 11.8945 -0.6242 -11.2703 -0.0002 0.0009 -0.5697 -0.0068 -14.0572 1.6010 0.0029 44.6693 11.0692 -0.0010 0.9733 -4.8074 0.0008 -1063.8918 -417.0014 -126.2383 0.0078 0.0198 0.0041 -5.2666 -0.0041 -1.0707 -262.1167 -291.0554 -104.3658 -20.2505 0.0004 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.2/rA:19OON2C3C3C3C3CCC3HHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4;s2s5;s6s7;s6;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.190841 0.000000 3.669774 3.669775 0.000000 2.423492 4.767725 1.365509 0.000000 4.767725 2.423493 1.365509 2.344355 0.000000 2.745122 5.010301 2.441067 1.413881 2.779637 0.000000 5.010301 2.745122 2.441067 2.779637 1.413881 2.443027 0.000000 1.467203 6.087444 2.431778 1.517214 3.698841 2.566593 4.294861 0.000000 6.087445 1.467202 2.431779 3.698841 1.517214 4.294861 2.566592 4.853994 0.000000 4.158388 4.158388 2.824254 2.425817 2.425817 1.413267 1.413267 3.840689 3.840690 0.000000 2.342378 6.085245 3.410240 2.166627 3.870151 1.091915 3.450928 2.773628 5.383830 2.203618 0.000000 6.085245 2.342377 3.410240 3.870151 2.166628 3.450928 1.091915 5.383830 2.773627 2.203618 4.386618 0.000000 2.141110 6.264168 2.695322 2.147592 3.988801 3.279181 4.746254 1.110746 4.962564 4.450541 3.541933 5.803973 0.000000 2.141044 6.267792 2.697434 2.147577 3.990653 3.277607 4.746800 1.110762 4.965673 4.449559 3.539150 5.804676 1.795076 0.000000 6.267797 2.141043 2.697441 3.990662 2.147575 4.746806 3.277607 4.965679 1.110762 4.449562 5.804681 3.539150 5.145822 4.825746 0.000000 6.264164 2.141111 2.695318 3.988794 2.147595 4.746250 3.279180 4.962558 1.110746 4.450539 5.803970 3.541934 4.819383 5.145809 1.795076 0.000000 4.803180 4.803179 3.919847 3.426162 3.426162 2.180626 2.180627 4.740640 4.740640 1.095594 2.553974 2.553973 5.382236 5.380505 5.380508 5.382234 0.000000 0.988395 8.035013 4.425380 3.288610 5.616471 3.732391 5.960959 2.023724 6.856862 5.145559 3.289013 7.043150 2.416424 2.417763 6.965410 6.960900 5.783184 0.000000 8.035013 0.988395 4.425381 5.616472 3.288610 5.960959 3.732391 6.856861 2.023724 5.145559 7.043150 3.289012 6.960898 6.965411 2.417781 2.416406 5.783183 8.842429 0.000000 3.3563410 0.7225153 0.5991096 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2928 LenP2D= 10541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.37D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.517151285464 -476.550801369935 -0.033650084472 -476.682829188341 -0.132027818405 -476.689646187671 -0.006816999330 -476.692764535647 -0.003118347977 -476.693874704500 -0.001110168852 -476.693883649179 -0.000008944679 -476.693884498578 -0.000000849399 -476.693831125178 0.000053373401 -476.693831315736 -0.000000190559 -476.693831305999 0.000000009737 -476.693831346452 -0.000000040453 -476.693831346896 -0.000000000444 -476.693831346998 -0.000000000101 -476.693831347013 -0.000000000015 -476.693831347004 0.000000000009 -476.693831347 16 4.752844056660e+02 -2.132219216613e+03 6.716274197573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685941. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50850680e-04 1.78779715e-01 8.54800453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014299093 -0.018836287 -0.022693326 0.014336145 -0.018840278 -0.022716799 -0.000006910 0.005285780 -0.000180253 -0.011333806 0.019154214 0.005027262 0.011253556 0.019182348 0.005065529 -0.005494892 -0.017102802 -0.000165741 0.005589651 -0.016956444 -0.000177408 0.006417367 0.010654411 0.006004948 -0.006337946 0.010584640 0.006011084 -0.000093332 -0.016938808 -0.001465748 -0.006994031 0.001840427 -0.001817151 0.006992986 0.001832564 -0.001816550 -0.001565824 0.000895909 0.013886304 0.009600429 0.008284677 0.005261257 -0.009618122 0.008314871 0.005250213 0.001569664 0.000908142 0.013899337 -0.000005351 -0.006685673 -0.000521718 -0.016821590 0.004211517 -0.004429573 0.016811099 0.004210791 -0.004421666 0.022716799 0.010341497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.711151456317 -476.711244025370 -0.000092569053 -476.711244027147 -0.000000001777 -476.711163906648 0.000080120499 -476.711164149041 -0.000000242394 -476.711164197448 -0.000000048407 -476.711164255148 -0.000000057699 -476.711164255759 -0.000000000611 -476.711164256035 -0.000000000276 -476.711164256058 -0.000000000023 -476.711164256057 0.000000000001 -476.711164256 11 4.744665138968e+02 -2.111947357882e+03 6.620445687448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25683940. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765404 -18.765404 -13.990473 -9.949327 -9.949318 -9.939354 -9.939348 -9.914119 -9.900915 -9.900908 -0.932892 -0.932417 -0.862025 -0.720352 -0.715041 -0.642160 -0.615085 -0.547708 -0.534011 -0.468302 -0.456322 -0.443086 -0.412912 -0.405336 -0.402803 -0.396512 -0.374187 -0.347488 -0.329778 -0.313402 -0.288875 -0.285596 -0.251417 -0.231733 -0.219518 -0.215098 -0.202575 -0.053186 -0.033756 0.031416 0.035246 0.088660 0.103516 0.110767 0.115038 0.132614 0.138326 0.159139 0.172036 0.172560 0.177313 0.203915 0.210586 0.226701 0.241751 0.248507 0.266950 0.274948 0.288254 0.302102 0.308743 0.312397 0.354427 0.359977 0.365597 0.372694 0.394949 0.410479 0.412950 0.430346 0.439097 0.443401 0.447469 0.467143 0.486809 0.546110 0.594781 0.603847 0.607551 0.645763 0.655795 0.657523 0.685534 0.744503 0.773641 0.778594 0.789260 0.827666 0.877218 0.878420 0.902741 0.933897 0.939277 0.947183 0.977357 1.060681 1.070198 1.070235 1.086664 1.137188 1.163534 1.237537 1.253097 1.378372 1.394238 1.476555 1.641569 1.655621 22.344181 22.496247 22.527130 22.590960 22.608313 22.658014 22.752872 31.553529 41.472584 41.473738 29.119233 29.119233 22.045669 15.958136 15.959204 15.955044 15.955645 15.955928 15.954192 15.954532 2.532857 2.548073 1.857944 1.681211 1.689716 1.703557 1.608967 1.493197 1.801532 1.451883 1.439509 1.481749 1.022804 1.681481 1.061417 1.484973 1.507577 1.468037 1.190364 1.553189 2.109069 2.109572 1.382601 1.938067 2.112948 1.483551 1.860596 1.605219 1.481366 1.514561 1.437061 1.767563 1.558374 1.916618 1.309609 1.380457 1.101517 1.389855 1.066194 1.340434 1.436058 1.630138 1.725891 1.378669 1.165281 1.839170 1.163819 1.097371 1.665782 2.287721 1.179076 2.080774 2.041804 1.364328 1.338479 2.246641 1.652526 1.394818 2.249143 2.469787 2.664889 1.392650 1.500490 1.517179 2.587391 2.407396 1.890065 3.108280 3.164913 2.572458 2.376227 2.112737 2.186274 2.678374 2.603383 2.427597 2.282651 2.884433 3.175388 3.150321 2.809441 3.003691 2.958867 2.868842 3.021996 2.524482 2.689415 2.554370 2.547120 2.753887 2.741257 2.822548 2.807772 3.086668 3.323760 3.651542 4.566600 4.588426 57.408949 57.416669 57.406621 57.393257 57.386696 57.390264 57.384870 80.069028 105.852304 105.852398 4.744665138968D+02 PT764.300S Thu Jun 8 23:41:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85952 0.94381 0.91387 0.95757 1.12675 1.35426 0.21025 0.42905 0.54463 1.13235 0.85952 0.94381 0.91387 0.95757 1.12676 1.35426 0.21025 0.42905 0.54463 1.15969 0.83039 0.87938 0.75416 0.92929 1.15316 0.86184 -0.16717 0.33121 0.28974 1.17443 0.81405 0.77137 0.37449 0.87756 0.91183 0.76534 -0.08824 0.10034 0.21920 1.17443 0.81405 0.77137 0.37449 0.87756 0.91183 0.76534 -0.08824 0.10034 0.21920 1.17437 0.81409 0.75310 0.53873 0.95320 0.90641 0.76161 0.12626 0.05894 0.23011 1.17437 0.81409 0.75310 0.53873 0.95321 0.90641 0.76161 0.12627 0.05894 0.23011 1.17439 0.81416 0.74412 0.64956 0.76890 0.86563 0.96127 0.07223 0.14057 0.20488 1.17439 0.81416 0.74412 0.64956 0.76889 0.86563 0.96127 0.07223 0.14057 0.20489 1.17444 0.81412 0.75899 0.50754 0.91951 0.93872 0.73507 -0.07233 0.14911 0.23924 0.50932 0.20488 0.50932 0.20488 0.51092 0.27029 0.51092 0.27027 0.51092 0.27027 0.51092 0.27029 0.51533 0.24939 0.48937 0.15367 0.48937 0.15367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.472056 -0.472056 -0.021682 0.079638 0.079638 -0.316823 -0.316823 -0.395701 -0.395701 -0.164438 0.285802 0.285802 0.218793 0.218807 0.218808 0.218792 0.235278 0.356961 0.356961 0.00000 -5.78249500e-06 7.00315641e-01 1.28194794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.7800 0.3258 1.8096 -42.0320 -53.3475 -60.8837 -0.0001 0.0008 1.5578 10.0557 -1.2597 -8.7960 -0.0001 0.0008 1.5578 0.0024 -8.3732 -7.4451 0.0023 57.2768 8.0608 0.0025 6.2175 -7.3045 0.0014 -1148.7218 -429.9393 -88.5604 -0.0086 0.0046 -0.0018 -29.0146 -0.0167 -34.9337 -300.4735 -307.4755 -92.6448 5.2687 -0.0036 -0.0003 0 -476.7111643 3.63E-9 4.684E-5 7.4762011,-0.9365892,-6.5396119,-0.0000857,0.0006303,1.1581907 C01 [X(C7H9N1O2)] -0.0000058 0.7003156 0.1281948 @ -0.000097866 -0.000019709 -0.000002326 0.000097921 -0.000019868 -0.000002169 0.000000049 0.000061740 0.000004328 -0.000061700 -0.000106241 -0.000001259 0.000062070 -0.000106800 0.000002581 -0.000030390 0.000054149 0.000006221 0.000029997 0.000053983 0.000005302 0.000124566 0.000110307 -0.000004718 -0.000124890 0.000110718 -0.000005907 0.000000227 0.000009497 0.000008262 0.000021103 -0.000012836 0.000014449 -0.000021053 -0.000012766 0.000014243 -0.000004382 -0.000018246 -0.000019269 -0.000026834 -0.000024499 0.000007423 0.000027185 -0.000024181 0.000007451 0.000004025 -0.000018631 -0.000019412 0.000000005 -0.000004893 0.000008998 0.000018065 -0.000015891 -0.000011983 -0.000018097 -0.000015830 -0.000012214 130.0804 AuxInfo=1/0/N:10,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.2/rA:19OON2C3C3C3C3CCC3HHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4;s2s5;s6s7;s6;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000070957 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.2/rA:19OON2C3C3C3C3CCC3HHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4;s2s5;s6s7;s6;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23479.inp" -scrdir="/scratch/" chk=000070957-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 000070957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 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 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 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 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| 0.000167 0.000055 0.010637 0.002945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.518147e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 498.7250842695 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.2/rA:19OON2C3C3C3C3CCC3HHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4;s2s5;s6s7;s6;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.190841 0.000000 3.669775 3.669775 0.000000 2.423492 4.767726 1.365510 0.000000 4.767725 2.423493 1.365509 2.344356 0.000000 2.745121 5.010301 2.441067 1.413881 2.779638 0.000000 5.010300 2.745122 2.441066 2.779637 1.413881 2.443027 0.000000 1.467203 6.087444 2.431778 1.517214 3.698841 2.566593 4.294861 0.000000 6.087445 1.467202 2.431779 3.698842 1.517215 4.294862 2.566593 4.853994 0.000000 4.158387 4.158388 2.824254 2.425817 2.425818 1.413267 1.413267 3.840690 3.840690 0.000000 2.342377 6.085245 3.410240 2.166627 3.870151 1.091915 3.450928 2.773628 5.383831 2.203619 0.000000 6.085244 2.342377 3.410239 3.870150 2.166627 3.450928 1.091915 5.383830 2.773627 2.203618 4.386618 0.000000 2.141111 6.264168 2.695322 2.147593 3.988801 3.279181 4.746254 1.110746 4.962564 4.450542 3.541934 5.803973 0.000000 2.141044 6.267792 2.697435 2.147577 3.990653 3.277607 4.746800 1.110763 4.965673 4.449560 3.539150 5.804675 1.795076 0.000000 6.267796 2.141044 2.697440 3.990662 2.147574 4.746806 3.277608 4.965679 1.110762 4.449563 5.804681 3.539150 5.145821 4.825746 0.000000 6.264164 2.141110 2.695317 3.988794 2.147595 4.746250 3.279180 4.962558 1.110745 4.450539 5.803970 3.541933 4.819383 5.145810 1.795075 0.000000 4.803180 4.803179 3.919848 3.426162 3.426163 2.180627 2.180627 4.740641 4.740641 1.095594 2.553974 2.553973 5.382236 5.380506 5.380508 5.382234 0.000000 0.988396 8.035013 4.425380 3.288609 5.616471 3.732391 5.960959 2.023724 6.856862 5.145559 3.289012 7.043150 2.416424 2.417764 6.965410 6.960900 5.783184 0.000000 8.035012 0.988395 4.425380 5.616472 3.288610 5.960959 3.732391 6.856861 2.023723 5.145558 7.043150 3.289012 6.960898 6.965411 2.417781 2.416406 5.783183 8.842429 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,6,7,8,9,4,5,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.2/rA:19OON2C3C3C3C3CCC3HHHHHHHHH/rB:;;s3;s3;s4;s5;s1s4;s2s5;s6s7;s6;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.3563403 0.7225153 0.5991096 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= 3081 NPrTT= 15813 LenC2= 2928 LenP2D= 10541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.37D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.548153402796 -476.569911557199 -0.021758154404 -476.698207597596 -0.128296040396 -476.705717733976 -0.007510136380 -476.709471468833 -0.003753734858 -476.711038415653 -0.001566946819 -476.711065286146 -0.000026870494 -476.711066644866 -0.000001358720 -476.711155219049 -0.000088574182 -476.711155315637 -0.000000096589 -476.711155347595 -0.000000031957 -476.711155379661 -0.000000032067 -476.711155383526 -0.000000003865 -476.711155383630 -0.000000000104 -476.711155383640 -0.000000000010 -476.711155383647 -0.000000000007 -476.711155384 16 4.744665605528e+02 -2.111947655156e+03 6.620448549502e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25683900. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25677949. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 1.85D+02 7.82D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 5.90D+01 2.01D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 2.36D-01 7.45D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 1.18D-04 1.38D-03. 38 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 3.17D-08 2.99D-05. 6 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 2.95D-12 2.66D-07. 1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 8.12D-16 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 273 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.384 0.000 93.093 0.000 -0.018 44.443 200.954 0.000 186.685 0.000 -0.061 67.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.100S Thu Jun 8 23:43:19 2017 -18.76540 -18.76540 -13.99047 -9.94933 -9.94932 -9.93934 -9.93934 -9.91412 -9.90090 -9.90090 -0.93289 -0.93242 -0.86202 -0.72034 -0.71504 -0.64216 -0.61508 -0.54770 -0.53401 -0.46830 -0.45632 -0.44308 -0.41291 -0.40533 -0.40280 -0.39651 -0.37418 -0.34748 -0.32977 -0.31340 -0.28887 -0.28559 -0.25141 -0.23173 -0.21952 -0.21509 -0.20257 -0.05317 -0.03376 0.03142 0.03525 0.08866 0.10352 0.11078 0.11507 0.13263 0.13834 0.15913 0.17205 0.17259 0.17732 0.20393 0.21060 0.22670 0.24184 0.24849 0.26711 0.27509 0.28830 0.30213 0.30888 0.31244 0.35448 0.35996 0.36565 0.37270 0.39491 0.41047 0.41300 0.43033 0.43911 0.44344 0.44750 0.46711 0.48681 0.54613 0.59472 0.60386 0.60755 0.64576 0.65578 0.65753 0.68548 0.74454 0.77363 0.77858 0.78940 0.82768 0.87723 0.87843 0.90277 0.93391 0.93928 0.94722 0.97741 1.06089 1.07024 1.07027 1.08668 1.13723 1.16361 1.23754 1.25315 1.37837 1.39435 1.47658 1.64157 1.65563 22.34419 22.49626 22.52713 22.59095 22.60832 22.65803 22.75289 31.55353 41.47259 41.47375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.472118 -0.472118 -0.021716 0.079617 0.079617 -0.316827 -0.316827 -0.395559 -0.395559 -0.164403 0.285770 0.285770 0.218774 0.218790 0.218791 0.218773 0.235294 0.356965 0.356965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.115153 -0.115153 -0.021716 0.079617 0.079617 -0.031057 -0.031057 0.042005 0.042005 0.070891 0.00000 1.07111482e-06 -7.11992727e-01 -2.78590839e-04 1.19383708e+02 -3.93745047e-07 9.30932060e+01 -1.13537977e-04 -1.76402172e-02 4.44431701e+01 -14.2078 -5.0572 0.0004 0.0007 0.0009 5.7973 55.0362 70.0933 166.8133 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 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 55.0023 70.0850 166.8133 180.1321 181.6935 236.4966 250.4548 255.1000 342.6825 424.7797 485.4075 537.7151 579.4035 589.0134 722.9320 740.6383 798.0233 884.8845 932.1215 964.1506 994.7246 999.8650 1016.3786 1017.6456 1018.0919 1075.8482 1139.7097 1153.8891 1166.7383 1193.5696 1194.2907 1246.6978 1283.6298 1331.4190 1365.7248 1393.3632 1431.9921 1449.4009 1461.4290 1466.0230 1576.7781 1590.6599 2945.0856 2946.2327 2994.8349 2995.4116 3140.0595 3185.7143 3191.0395 3593.4096 3593.4751 4.9033 2.7666 5.0524 2.0378 2.5931 1.1451 1.2848 4.8538 7.2869 3.5156 6.2268 3.1096 4.7723 5.8067 4.6129 3.5756 1.1980 4.1696 1.2989 7.1635 7.9197 1.5290 1.8145 5.6151 1.5347 1.6041 1.2218 1.2008 1.1325 1.0688 1.0734 1.6455 2.2839 4.8781 2.0945 1.4766 2.4425 1.8701 1.0851 1.3493 7.2034 5.7268 1.0550 1.0552 1.1054 1.1055 1.0899 1.0926 1.0974 1.0667 1.0667 0.0087 0.0080 0.0828 0.0390 0.0504 0.0377 0.0475 0.1861 0.5042 0.3737 0.8644 0.5297 0.9439 1.1869 1.4204 1.1556 0.4495 1.9236 0.6649 3.9234 4.6171 0.9006 1.1044 3.4261 0.9372 1.0939 0.9351 0.9420 0.9083 0.8971 0.9021 1.5069 2.2172 5.0948 2.3017 1.6890 2.9510 2.3146 1.3655 1.7086 10.5518 8.5372 5.3914 5.3967 5.8414 5.8439 6.3318 6.5333 6.5836 8.1150 8.1153 10.3164 0.0000 0.9462 175.0193 0.0002 0.0079 209.5134 28.8010 0.4577 0.0006 0.2232 0.0009 28.5381 0.0611 3.5107 1.1453 70.0633 6.6311 0.0003 9.1210 18.4708 0.0064 0.3548 149.0836 3.9786 8.5843 49.6674 52.6938 5.6402 0.0003 0.4671 19.9737 0.2480 0.0003 10.6004 7.1534 1.4451 87.4091 11.6238 4.6465 43.1218 39.3503 1.4830 79.1191 0.0013 81.0509 14.8603 0.1880 3.5643 10.7335 1.0537 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.16 0.22 -0.27 0.16 -0.22 -0.26 -0.16 -0.22 -0.26 0.16 0.22 -0.27 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 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