Gaussian 09 GINC-KIMIK2077 CBGUSER 000096460 EM64L-G09RevD.01 29-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 162.08249999999998 0 1 AuxInfo=1/0/N:11,12,10,8,9,7,5,4,6,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:19O1O1O1NN2NC3C3C3C3CCHHHHHHH/rB:;;s1;s4;s2s3;s6;s4;s5s7;s7s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25303.inp" -scrdir="/scratch/" chk=000096460.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 000096460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 4 6 6 5 8 9 7 9 10 10 11 12 13 14 15 16 17 18 19 1.2653 1.2549 1.255 1.3485 1.3767 1.3477 1.4197 1.3806 1.3818 1.3861 1.488 1.4949 1.0864 1.0948 1.095 1.0947 1.0947 1.098 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 5 4 2 2 3 6 6 9 4 4 10 5 5 7 7 7 8 8 8 8 14 14 15 9 9 9 17 17 18 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 8 8 9 3 7 7 9 10 10 10 11 11 7 12 12 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 115.8311 122.2118 121.9571 117.1499 122.0109 118.9963 118.9927 122.2187 120.1114 117.6699 120.0171 118.5003 121.4825 124.3248 115.1862 120.489 118.8812 121.9167 119.2021 110.331 111.7563 110.3278 107.6301 109.0514 107.6423 112.1466 109.2508 112.1364 105.1659 112.4406 105.1693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 8 1 1 5 5 4 4 2 2 3 3 6 6 10 10 6 6 9 9 4 4 11 11 4 4 4 10 10 10 5 5 5 7 7 7 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 5 8 8 8 8 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 10 11 10 11 7 12 9 10 9 10 5 12 5 12 8 13 8 13 7 13 7 13 14 15 16 14 15 16 17 18 19 17 18 19 179.9648 -0.0049 -179.9675 0.0238 0.0002 179.9916 0.005 -179.9958 179.9834 0.0031 -0.0397 179.98 -179.9811 0.0197 -0.0003 -179.9995 179.9767 -0.0137 -0.0045 -179.9949 0.0046 179.9953 -179.9865 0.0042 60.1757 179.8875 -60.3876 -119.8331 -0.1213 119.6037 -116.1914 -0.0031 116.1832 63.8079 179.9961 -63.8175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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= 3741 NPrTT= 19579 LenC2= 3530 LenP2D= 12651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.33D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.00924 0.01431 0.01609 0.01686 0.01992 0.02020 0.02102 0.02260 0.02301 0.02341 0.06412 0.07331 0.07459 0.07474 0.09645 0.15000 0.15668 0.16000 0.16001 0.16004 0.16008 0.16088 0.22869 0.23614 0.24377 0.25000 0.25001 0.25002 0.25504 0.30054 0.33071 0.33455 0.33840 0.34137 0.34267 0.34275 0.34301 0.34322 0.35220 0.38075 0.42557 0.44772 0.46392 0.48248 0.53442 0.54100 0.55258 0.73572 0.79782 0.81347 RFO step: Lambda=-2.51488048D-07. 1 2 0.00022604 0.00000006 0.00000448 0.00000448 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 A31 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 2.46068 2.45015 2.44459 2.64318 2.67000 2.58506 2.77727 2.70149 2.67187 2.63203 2.83220 2.85158 2.06369 2.08822 2.08081 2.08824 2.08486 2.07960 2.08486 2.04568 2.08689 2.15061 2.06751 2.15636 2.04945 2.07738 2.15533 2.04594 2.08191 2.05066 2.03153 2.20099 2.10900 1.97061 2.20358 2.10668 2.07861 2.09790 1.93238 1.92720 1.93241 1.90946 1.85144 1.90937 1.94036 1.89243 1.94036 1.92069 1.84942 1.92068 3.14145 -0.00012 -3.14142 0.00011 0.00015 -3.14150 0.00000 3.14159 3.14146 -0.00015 -0.00014 3.14143 -3.14154 0.00006 0.00007 -3.14151 3.14157 -0.00003 -0.00004 3.14155 -0.00007 3.14153 3.14159 0.00000 1.02329 3.14072 -1.02512 -2.11837 -0.00094 2.11641 -2.11364 -0.00001 2.11360 1.02795 3.14157 -1.02800 -0.00017 -0.00010 0.00002 -0.00009 0.00013 0.00017 -0.00006 -0.00010 0.00017 -0.00009 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00006 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00019 -0.00016 -0.00005 -0.00009 0.00013 0.00021 -0.00031 -0.00029 0.00019 -0.00004 0.00002 -0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00002 0.00006 -0.00005 0.00013 -0.00008 0.00007 0.00027 0.00001 -0.00020 -0.00004 0.00009 -0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00019 0.00017 0.00007 -0.00010 0.00003 0.00000 0.00015 0.00000 -0.00009 0.00000 -0.00008 0.00017 0.00008 0.00017 -0.00018 -0.00007 -0.00018 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 0.00008 0.00007 0.00008 0.00007 0.00000 -0.00006 0.00006 0.00000 -0.00007 -0.00014 -0.00006 0.00006 -0.00015 0.00021 0.00022 0.00004 -0.00003 0.00023 -0.00022 -0.00004 -0.00012 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00012 -0.00002 0.00021 -0.00019 -0.00002 -0.00005 -0.00025 0.00026 -0.00002 0.00009 0.00002 -0.00011 0.00007 -0.00008 0.00001 0.00009 -0.00022 0.00013 0.00003 0.00004 -0.00007 0.00006 -0.00014 0.00005 -0.00004 0.00011 -0.00003 -0.00003 -0.00006 -0.00003 -0.00004 0.00021 -0.00004 0.00010 -0.00002 -0.00010 -0.00009 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00006 0.00007 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00026 0.00016 0.00006 0.00027 0.00016 0.00007 0.00012 0.00001 -0.00010 0.00014 0.00003 -0.00008 -0.00033 -0.00022 0.00001 -0.00024 0.00034 0.00043 -0.00027 -0.00031 0.00042 -0.00026 -0.00002 -0.00017 0.00002 0.00004 0.00003 0.00003 0.00004 0.00011 0.00004 0.00016 -0.00006 -0.00010 0.00001 0.00000 0.00025 -0.00024 0.00005 0.00011 -0.00016 0.00005 -0.00004 -0.00001 0.00011 -0.00041 0.00030 0.00009 -0.00006 -0.00004 0.00006 0.00001 0.00006 -0.00013 0.00010 -0.00010 0.00014 0.00002 0.00014 -0.00022 0.00014 -0.00022 0.00009 0.00000 -0.00010 -0.00009 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 0.00005 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00034 0.00022 0.00013 0.00035 0.00024 0.00015 0.00019 0.00001 -0.00016 0.00020 0.00002 -0.00015 2.46035 2.44993 2.44460 2.64295 2.67034 2.58548 2.77700 2.70118 2.67229 2.63177 2.83218 2.85141 2.06371 2.08826 2.08084 2.08827 2.08489 2.07971 2.08489 2.04584 2.08683 2.15052 2.06752 2.15635 2.04969 2.07714 2.15538 2.04606 2.08175 2.05071 2.03149 2.20098 2.10911 1.97020 2.20388 2.10677 2.07855 2.09787 1.93244 1.92721 1.93247 1.90933 1.85154 1.90926 1.94049 1.89245 1.94050 1.92047 1.84955 1.92046 3.14155 -0.00012 -3.14152 0.00002 0.00015 -3.14149 0.00001 -3.14157 3.14149 -0.00011 -0.00009 3.14149 -3.14154 0.00005 0.00007 -3.14153 3.14157 -0.00003 -0.00004 3.14155 -0.00007 3.14153 3.14158 -0.00001 1.02362 3.14094 -1.02498 -2.11802 -0.00070 2.11656 -2.11345 0.00000 2.11344 1.02815 -3.14159 -1.02815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000044 0.000690 0.000226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.967334e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 4 6 6 5 8 9 7 9 10 10 11 12 13 14 15 16 17 18 19 1.3021 1.2966 1.2936 1.3987 1.4129 1.368 1.4697 1.4296 1.4139 1.3928 1.4987 1.509 1.0921 1.105 1.1011 1.1051 1.1033 1.1005 1.1033 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 5 4 2 2 3 6 6 9 4 4 10 5 5 7 7 7 8 8 8 8 14 14 15 9 9 9 17 17 18 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 8 8 9 3 7 7 9 10 10 10 11 11 7 12 12 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 117.2086 119.5702 123.2212 118.4596 123.5501 117.4246 119.0253 123.4915 117.2239 119.2846 117.4943 116.3983 126.1074 120.8367 112.9075 126.2558 120.7037 119.0953 120.201 110.7172 110.4206 110.7192 109.4038 106.0796 109.3987 111.1742 108.4283 111.1744 110.0476 105.9637 110.0469 -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 = 0.0|-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 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 1 8 1 1 5 5 4 4 2 2 3 3 6 6 10 10 6 6 9 9 4 4 11 11 4 4 4 10 10 10 5 5 5 7 7 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 5 8 8 8 8 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 9 9 10 11 10 11 7 12 9 10 9 10 5 12 5 12 8 13 8 13 7 13 7 13 14 15 16 14 15 16 17 18 19 17 18 179.9921 -0.0069 -179.9902 0.0063 0.0087 -179.9947 0.0002 -180.0001 179.9922 -0.0088 -0.0082 179.9908 -179.9968 0.0035 0.0042 -179.9954 179.9987 -0.0016 -0.0022 179.9974 -0.0039 179.9964 179.9999 0.0003 58.6299 179.95 -58.7349 -121.3739 -0.0538 121.2613 -121.1026 -0.0008 121.1002 58.8971 -180.0011 -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 0 162.08249999999998 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13269 0.85891 0.98310 0.94582 0.91382 1.32997 1.06917 0.19637 0.41082 0.37483 1.13267 0.85889 0.98478 0.92201 1.34244 0.92795 1.05177 0.42594 0.19125 0.36622 1.13267 0.85888 0.98501 0.92732 1.15464 1.12982 1.04140 0.32155 0.26282 0.36908 1.15940 0.83069 0.87625 0.63098 0.97334 1.01714 1.02678 0.06087 0.16957 0.34008 1.15999 0.82988 0.91046 0.81670 0.89945 1.06173 0.90052 -0.04189 0.16991 0.26191 1.15951 0.83053 0.89524 0.58619 1.01624 0.96792 0.99180 0.17152 0.03363 0.30638 1.17415 0.81395 0.76214 0.26469 0.82160 0.95910 0.88677 -0.03670 -0.10343 0.21492 1.17429 0.81406 0.76834 0.26331 0.95475 0.82192 0.82290 -0.07079 -0.10076 0.18782 1.17438 0.81388 0.77639 0.32625 0.89382 0.95032 0.74051 -0.00890 0.05348 0.19396 1.17433 0.81392 0.75871 0.55051 0.92414 0.98227 0.73765 0.06347 0.20206 0.19793 1.17413 0.81432 0.72649 0.70445 0.91355 0.89956 0.95076 0.15355 0.18727 0.22978 1.17414 0.81424 0.72741 0.70871 0.92685 0.88780 0.94159 0.16130 0.18797 0.22396 0.50663 0.18738 0.50653 0.22976 0.51119 0.25338 0.50657 0.22968 0.50686 0.23638 0.51060 0.23653 0.50684 0.23645 1.5491 -1.9847 0.0010 2.5177 -87.8072 -68.6397 -66.2794 -15.2022 0.0021 -0.0005 -13.5651 5.6024 7.9627 -15.2022 0.0021 -0.0005 17.5482 -4.3854 -0.0058 2.4093 -11.7936 0.0170 -2.9594 1.4474 0.0086 0.0083 -1912.4844 -782.8541 -73.5093 -50.7250 0.0527 -15.0049 -0.0202 -0.0127 0.0141 -437.1359 -267.8770 -146.6378 0.0084 -0.0085 11.8332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:11,12,10,8,9,7,5,4,6,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:19O1O1O1NN2NC3C3C3C3CCHHHHHHH/rB:;;s1;s4;s2s3;s6;s4;s5s7;s7s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.211954 0.000000 6.297538 2.282206 0.000000 1.302137 4.937645 5.022546 0.000000 2.305966 4.798315 4.252666 1.398712 0.000000 5.537996 1.296563 1.293622 4.235879 3.796705 0.000000 4.069189 2.365646 2.382915 2.767279 2.433062 1.469666 0.000000 2.346847 4.108334 4.817534 1.412902 2.473488 3.754669 2.439270 0.000000 3.545988 3.693905 2.886828 2.377242 1.367952 2.553877 1.429567 2.824759 0.000000 3.590196 2.715734 3.637971 2.398589 2.822981 2.461747 1.413890 1.392813 2.453596 0.000000 2.729928 5.122426 6.195123 2.474971 3.796083 5.039695 3.856915 1.498736 4.317381 2.578065 0.000000 4.702109 4.424113 2.787203 3.706319 2.399027 3.132966 2.621493 4.328411 1.508992 3.883844 5.814957 0.000000 4.495955 2.339732 3.929956 3.399793 3.914812 2.640892 2.166405 2.159349 3.440449 1.092059 2.837953 4.779239 0.000000 2.691443 5.839270 6.815835 2.765430 4.103555 5.705522 4.480915 2.153850 4.784158 3.300306 1.105038 6.234281 3.610088 0.000000 3.818164 4.848340 6.294635 3.403552 4.612917 5.047933 4.111512 2.147154 4.879653 2.705323 1.101118 6.386308 2.515011 1.800570 0.000000 2.692798 5.838233 6.815364 2.766207 4.104205 5.704869 4.480569 2.153885 4.784332 3.299747 1.105051 6.234544 3.609093 1.765979 1.800525 0.000000 5.405212 4.387192 2.556803 4.378779 3.152594 3.132577 2.956455 4.868901 2.167235 4.272402 6.347656 1.103258 5.058100 6.682110 6.837668 6.911132 0.000000 4.539100 5.473870 3.882311 3.797778 2.399086 4.194861 3.482600 4.726224 2.130259 4.578063 6.145213 1.100478 5.568314 6.459806 6.861673 6.460365 1.805720 0.000000 5.405146 4.387140 2.556862 4.378771 3.152582 3.132573 2.956475 4.868955 2.167238 4.272456 6.347725 1.103259 5.058169 6.910926 6.837997 6.682179 1.761783 1.805714 0.000000 1.6373070 0.6979406 0.4923351 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= 132 132 132 132 132 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 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= 3741 NPrTT= 19579 LenC2= 3517 LenP2D= 12525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.408540254225 -621.528015845768 -0.119475591543 -621.530478962313 -0.002463116546 -617.857008321623 3.673470640691 -621.393809108080 -3.536800786457 -621.726050890068 -0.332241781988 -621.696653035976 0.029397854092 -621.673597917753 0.023055118223 -621.830712120114 -0.157114202361 -621.833195851487 -0.002483731373 -621.835326223584 -0.002130372097 -621.835489563994 -0.000163340410 -621.835499164528 -0.000009600534 -621.835505951591 -0.000006787063 -621.835473278805 0.000032672786 -621.835472741557 0.000000537248 -621.835473369657 -0.000000628100 -621.835473430590 -0.000000060933 -621.835473460399 -0.000000029810 -621.835473463007 -0.000000002608 -621.835473464264 -0.000000001256 -621.835473464307 -0.000000000044 -621.835473464317 -0.000000000010 -621.835473464 23 6.202493630804e+02 -2.873438284822e+03 9.218373251372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09458691e-01 -7.80854503e-01 3.92311777e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.047168404 0.002361293 0.000006408 -0.004329310 -0.054543763 -0.000029081 -0.038017489 0.032177902 -0.000008053 -0.007656529 -0.002661907 -0.000057714 -0.020582901 0.023755367 0.000017808 0.003577218 0.001439936 0.000057523 0.005656500 -0.012616182 -0.000026784 -0.001473996 -0.035577153 0.000036842 -0.015337848 0.037767375 0.000022182 0.011548765 -0.013921427 0.000000208 0.003996026 -0.000547291 0.000072127 0.015526501 0.029345293 -0.000031509 -0.002380833 -0.002575182 -0.000000076 0.007631760 0.001654306 0.002606451 -0.004615649 -0.002532409 -0.000006954 0.007657597 0.001635990 -0.002679719 -0.008419706 -0.003702289 -0.001610121 0.008458819 0.002227332 -0.000005212 -0.008407329 -0.003687191 0.001635673 0.054543763 0.015541015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.857400333041 -621.857921082714 -0.000520749673 -621.857814052680 0.000107030034 -621.857930041420 -0.000115988740 -621.857934760777 -0.000004719357 -621.857937201729 -0.000002440952 -621.857879283223 0.000057918506 -621.857877056437 0.000002226786 -621.857879419462 -0.000002363025 -621.857879444351 -0.000000024889 -621.857879459656 -0.000000015305 -621.857879467085 -0.000000007430 -621.857879468155 -0.000000001069 -621.857879468172 -0.000000000018 -621.857879468194 -0.000000000021 -621.857879468183 0.000000000010 -621.857879468 16 6.192298108665e+02 -2.838927799198e+03 9.053639890158e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812697 -18.811277 -18.798716 -14.226825 -14.194678 -14.074853 -10.009660 -10.005049 -10.004194 -9.975153 -9.932449 -9.916690 -1.121865 -1.078518 -0.965608 -0.923456 -0.821791 -0.800731 -0.725269 -0.683722 -0.670510 -0.621834 -0.582890 -0.530439 -0.502308 -0.488663 -0.473410 -0.472010 -0.449910 -0.427727 -0.419754 -0.405575 -0.396248 -0.391742 -0.381377 -0.365822 -0.338733 -0.297827 -0.281964 -0.279816 -0.266445 -0.249601 -0.245623 -0.240240 -0.159709 -0.110416 -0.093858 0.023895 0.034192 0.054099 0.064266 0.088382 0.101829 0.117409 0.125586 0.132499 0.138470 0.140968 0.149976 0.164528 0.168270 0.172865 0.183425 0.214198 0.222983 0.232127 0.242941 0.247228 0.263342 0.268035 0.278894 0.305233 0.313105 0.329284 0.332666 0.338077 0.366131 0.369484 0.384927 0.415638 0.431040 0.463364 0.477466 0.500956 0.501027 0.525203 0.540751 0.545395 0.556558 0.577118 0.606263 0.640422 0.662589 0.664283 0.669263 0.693068 0.693428 0.733052 0.781819 0.818594 0.829214 0.842758 0.872934 0.886336 0.907320 0.974487 0.990025 1.009391 1.038649 1.062540 1.074609 1.088391 1.135366 1.203691 1.266897 1.291255 1.317326 1.376501 1.417655 1.550738 1.652249 1.728769 22.268239 22.472067 22.563289 22.606478 22.621843 22.681459 31.319223 31.351642 31.480192 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85886 0.98818 0.95466 0.87321 1.34044 1.06777 0.19646 0.42501 0.38487 1.13276 0.85883 0.99061 0.93419 1.35365 0.88047 1.05097 0.44503 0.19076 0.37725 1.13276 0.85882 0.99108 0.93586 1.11924 1.12516 1.04170 0.31683 0.30143 0.37587 1.15953 0.83066 0.87424 0.68261 0.95127 0.99410 1.01268 0.07542 0.18217 0.34634 1.16012 0.82981 0.91644 0.83331 0.89162 1.02851 0.89271 -0.01692 0.18944 0.27875 1.15965 0.83049 0.89205 0.64971 0.99105 0.94915 0.97238 0.16359 0.04454 0.31482 1.17430 0.81400 0.75827 0.36207 0.79514 0.92904 0.87246 -0.04487 -0.11514 0.22599 1.17440 0.81403 0.77110 0.30098 0.94763 0.80103 0.80981 -0.08558 -0.10774 0.19214 1.17449 0.81390 0.77767 0.36945 0.87175 0.93280 0.73036 -0.02418 0.02438 0.19843 1.17436 0.81397 0.75754 0.56828 0.91631 0.97456 0.73613 0.04638 0.18569 0.20744 1.17416 0.81434 0.72581 0.71532 0.89982 0.90077 0.94607 0.14858 0.19154 0.22929 1.17418 0.81429 0.72841 0.71680 0.92973 0.87269 0.93932 0.17240 0.16679 0.21620 0.50225 0.19452 0.50147 0.23301 0.50795 0.26203 0.50147 0.23301 0.50231 0.24172 0.50610 0.23911 0.50231 0.24173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C H H H H H H H -0.222225 -0.214525 -0.198758 -0.109030 -0.003775 0.032588 0.228745 0.382194 0.130934 -0.380669 -0.745692 -0.730807 0.303236 0.265519 0.230022 0.265518 0.255967 0.254794 0.255963 0.00000 6.16241684e-01 -6.21292140e-01 1.88095129e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5663 -1.5792 0.0005 2.2242 -87.4354 -67.8517 -67.2295 -15.8582 0.0031 0.0007 -13.2632 6.3205 6.9427 -15.8582 0.0031 0.0007 25.0317 4.8799 0.0017 3.8598 -9.2012 0.0059 -1.8641 2.7785 0.0049 0.0052 -1968.5269 -830.9041 -74.8651 -59.8562 0.0929 -19.4956 0.0169 0.0359 0.0335 -454.0773 -279.6935 -157.5015 0.0237 0.0157 12.2169 0 -621.8578795 1.905E-9 8.886E-5 -9.8608538,4.6991296,5.1617242,-11.7901849,0.0022934,0.0005487 C01 [X(C6H7N3O3)] 0.6162417 -0.6212921 0.0001881 @ -0.000164060 -0.000055232 0.000001996 0.000004025 0.000098248 0.000000262 0.000004045 0.000021763 -0.000000591 0.000152986 0.000266460 -0.000004799 0.000198331 -0.000007150 -0.000000076 0.000066010 -0.000150429 0.000000492 -0.000181571 0.000191463 -0.000000177 -0.000120875 -0.000142128 -0.000001064 -0.000233707 -0.000154258 0.000001657 0.000223195 -0.000067198 0.000002507 0.000001210 0.000042401 -0.000002263 0.000020446 -0.000084689 -0.000000878 0.000008100 -0.000006105 -0.000000098 0.000005693 -0.000003225 0.000014987 0.000010505 -0.000005985 -0.000000431 0.000006491 0.000000316 -0.000011769 0.000001082 0.000012148 0.000017001 -0.000002681 0.000031664 0.000000061 0.000000774 0.000011938 -0.000016817 162.08249999999998 AuxInfo=1/0/N:11,12,10,8,9,7,5,4,6,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:19O1O1O1NN2NC3C3C3C3CCHHHHHHH/rB:;;s1;s4;s2s3;s6;s4;s5s7;s7s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000096460 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08249999999998 0 1 AuxInfo=1/0/N:11,12,10,8,9,7,5,4,6,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:19O1O1O1NN2NC3C3C3C3CCHHHHHHH/rB:;;s1;s4;s2s3;s6;s4;s5s7;s7s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25756.inp" -scrdir="/scratch/" chk=000096460-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 000096460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000292 0.000093 0.002337 0.000608 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.405000e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 692.4760329768 134 316 134 44 44 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 0 162.08249999999998 AuxInfo=1/0/N:11,12,10,8,9,7,5,4,6,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:19O1O1O1NN2NC3C3C3C3CCHHHHHHH/rB:;;s1;s4;s2s3;s6;s4;s5s7;s7s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.211955 0.000000 6.297539 2.282207 0.000000 1.302137 4.937646 5.022547 0.000000 2.305966 4.798316 4.252667 1.398712 0.000000 5.537996 1.296564 1.293623 4.235879 3.796704 0.000000 4.069189 2.365647 2.382915 2.767279 2.433062 1.469666 0.000000 2.346847 4.108334 4.817535 1.412902 2.473489 3.754669 2.439271 0.000000 3.545989 3.693906 2.886828 2.377242 1.367952 2.553877 1.429567 2.824759 0.000000 3.590197 2.715735 3.637971 2.398589 2.822982 2.461746 1.413891 1.392813 2.453596 0.000000 2.729928 5.122427 6.195124 2.474971 3.796083 5.039695 3.856915 1.498736 4.317382 2.578066 0.000000 4.702109 4.424113 2.787204 3.706319 2.399027 3.132966 2.621493 4.328411 1.508992 3.883845 5.814958 0.000000 4.495956 2.339732 3.929957 3.399793 3.914812 2.640891 2.166406 2.159349 3.440449 1.092059 2.837953 4.779239 0.000000 2.691444 5.839271 6.815835 2.765430 4.103556 5.705521 4.480915 2.153850 4.784158 3.300306 1.105038 6.234281 3.610088 0.000000 3.818164 4.848340 6.294636 3.403552 4.612917 5.047933 4.111512 2.147154 4.879654 2.705323 1.101118 6.386308 2.515010 1.800570 0.000000 2.692799 5.838234 6.815365 2.766208 4.104206 5.704869 4.480569 2.153885 4.784332 3.299747 1.105050 6.234544 3.609093 1.765979 1.800524 0.000000 5.405213 4.387193 2.556803 4.378779 3.152595 3.132577 2.956455 4.868902 2.167236 4.272402 6.347657 1.103259 5.058100 6.682110 6.837668 6.911132 0.000000 4.539100 5.473871 3.882311 3.797777 2.399085 4.194861 3.482600 4.726224 2.130259 4.578063 6.145213 1.100477 5.568313 6.459806 6.861673 6.460365 1.805721 0.000000 5.405146 4.387140 2.556862 4.378770 3.152582 3.132572 2.956475 4.868955 2.167237 4.272455 6.347725 1.103259 5.058168 6.910926 6.837996 6.682179 1.761783 1.805714 0.000000 C6H7N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08249999999998 AuxInfo=1/0/N:11,12,10,8,9,7,5,4,6,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,10.1,11.1,12.1/rA:19O1O1O1NN2NC3C3C3C3CCHHHHHHH/rB:;;s1;s4;s2s3;s6;s4;s5s7;s7s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.6373065 0.6979405 0.4923350 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= 3741 NPrTT= 19579 LenC2= 3517 LenP2D= 12525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -621.410678445404 -621.514891516873 -0.104213071470 -621.476533397440 0.038358119434 -617.752179869553 3.724353527886 -617.752199396415 -0.000019526861 -616.287524759761 1.464674636654 -616.080457868376 0.207066891385 -607.539293585215 8.541164283161 -621.196966515759 -13.657672930544 -617.270799577846 3.926166937913 -621.393690572559 -4.122890994714 -621.309554939186 0.084135633374 -621.538394345382 -0.228839406197 -621.793710051772 -0.255315706390 -621.841181178550 -0.047471126778 -621.853757197013 -0.012576018463 -621.857376253398 -0.003619056385 -621.857865784897 -0.000489531499 -621.857883545849 -0.000017760952 -621.857885952519 -0.000002406670 -621.857887897837 -0.000001945318 -621.857888804534 -0.000000906697 -621.857889272831 -0.000000468297 -621.857889308609 -0.000000035778 -621.857889310047 -0.000000001438 -621.857889310364 -0.000000000316 -621.857889310392 -0.000000000028 -621.857889310381 0.000000000011 -621.857889310 28 6.192297623260e+02 -2.838927581943e+03 9.053638973294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146468. 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= 9045 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= 6.60D-15 1.67D-09 XBig12= 1.23D+03 3.22D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 9.62D+02 1.05D+01. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 2.79D+00 2.09D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 1.97D-03 6.88D-03. 48 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 2.52D-07 7.50D-05. 13 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 7.01D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 1.93D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.177 -3.277 115.447 -0.011 0.004 47.916 538.445 -77.156 306.346 -0.055 0.015 73.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.300S 2017-06-29T08:18:17.000+02:00 -18.81269 -18.81127 -18.79872 -14.22682 -14.19468 -14.07485 -10.00966 -10.00505 -10.00420 -9.97515 -9.93245 -9.91669 -1.12186 -1.07852 -0.96561 -0.92346 -0.82179 -0.80073 -0.72527 -0.68372 -0.67051 -0.62184 -0.58289 -0.53044 -0.50231 -0.48866 -0.47341 -0.47201 -0.44991 -0.42773 -0.41975 -0.40557 -0.39625 -0.39174 -0.38138 -0.36582 -0.33873 -0.29783 -0.28196 -0.27981 -0.26644 -0.24960 -0.24562 -0.24024 -0.15971 -0.11042 -0.09386 0.02389 0.03419 0.05410 0.06426 0.08838 0.10183 0.11740 0.12558 0.13250 0.13847 0.14097 0.14997 0.16453 0.16827 0.17286 0.18343 0.21420 0.22298 0.23212 0.24293 0.24722 0.26334 0.26804 0.27889 0.30523 0.31311 0.32928 0.33265 0.33808 0.36611 0.36948 0.38492 0.41561 0.43105 0.46336 0.47747 0.50095 0.50103 0.52521 0.54076 0.54539 0.55656 0.57711 0.60627 0.64043 0.66259 0.66429 0.66926 0.69306 0.69343 0.73305 0.78183 0.81858 0.82921 0.84276 0.87289 0.88634 0.90731 0.97449 0.99002 1.00937 1.03865 1.06253 1.07461 1.08839 1.13536 1.20368 1.26690 1.29124 1.31731 1.37648 1.41762 1.55073 1.65226 1.72876 22.26824 22.47206 22.56329 22.60648 22.62184 22.68146 31.31922 31.35164 31.48019 41.43749 41.49365 41.53905 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 O N N N C C C C C C H H H H H H H -0.222222 -0.214528 -0.198754 -0.109065 -0.003759 0.032608 0.228690 0.382171 0.130940 -0.380620 -0.745638 -0.730833 0.303227 0.265506 0.230009 0.265505 0.255983 0.254803 0.255979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N N C C C C C C -0.222222 -0.214528 -0.198754 -0.109065 -0.003759 0.032608 0.228690 0.382171 0.130940 -0.077393 0.015382 0.035932 0.00000 -6.52655227e-01 -5.82952481e-01 -1.88354266e-04 1.68177107e+02 -3.27722967e+00 1.15446676e+02 -1.07526256e-02 3.74796431e-03 4.79158412e+01 0.0006 0.0009 0.0009 6.9809 8.7839 9.1807 41.0682 71.1574 148.2286 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 41.0653 71.1573 148.2279 168.1047 210.6719 213.5115 246.4767 304.6672 335.1836 338.7368 352.2672 433.3470 444.3156 475.8821 598.9607 611.7301 626.2572 686.9727 718.2867 730.6795 733.7174 817.6401 930.4935 977.9187 1017.5884 1026.3361 1039.6853 1049.4670 1056.5404 1193.1297 1203.4150 1221.8964 1323.0242 1339.8848 1340.5343 1380.8140 1406.0388 1412.5907 1442.9357 1451.1008 1452.3089 1464.8327 1513.0307 1620.4248 2995.1277 3008.3456 3072.2350 3091.9512 3119.6445 3131.7281 3189.3929 9.3473 5.2016 2.4971 1.2268 1.1783 6.1529 3.5126 3.1120 4.1950 4.6638 7.7662 9.8101 3.9221 5.2014 4.9869 5.4728 7.0442 8.1540 6.2021 10.0819 6.6406 4.5633 1.3405 2.5044 4.0186 1.4945 1.5462 1.4984 3.4497 5.7954 2.4901 5.2578 6.0781 6.0447 4.0290 3.8070 1.3399 1.2550 1.0431 1.0456 1.1760 1.1917 7.1015 6.6800 1.0373 1.0363 1.0965 1.0962 1.1004 1.1019 1.0928 0.0093 0.0155 0.0323 0.0204 0.0308 0.1653 0.1257 0.1702 0.2777 0.3153 0.5678 1.0854 0.4562 0.6940 1.0541 1.2066 1.6277 2.2672 1.8853 3.1714 2.1063 1.7974 0.6838 1.4111 2.4517 0.9275 0.9848 0.9723 2.2689 4.8608 2.1247 4.6251 6.2684 6.3938 4.2658 4.2766 1.5607 1.4755 1.2796 1.2973 1.4614 1.5066 9.5784 10.3343 5.4828 5.5260 6.0978 6.1746 6.3096 6.3674 6.5497 0.0016 10.2005 0.2202 1.3856 1.6815 4.9932 1.0427 4.8994 2.8988 0.6507 1.5216 5.9130 0.0201 0.8489 2.7410 1.2597 17.4738 0.0063 0.9504 5.7046 10.0741 6.0292 13.3319 13.2583 8.0015 17.2096 4.0577 10.4400 2.8388 263.2406 69.3240 87.2427 63.8739 77.8184 58.8262 210.5897 4.2097 17.6565 16.0911 17.7270 13.2106 6.3278 63.0959 39.9945 4.9897 0.6009 5.1645 3.9778 8.6949 9.2371 6.2999 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 -0.55 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.05 0.04 0.03 -0.15 0.00 0.00 -0.15 -0.04 -0.03 -0.15 -0.13 0.19 0.10 0.00 0.00 0.48 0.13 -0.19 0.10 0.00 0.00 0.34 0.00 0.00 0.19 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 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