Gaussian 09 GINC-KIMIK2024 CBGUSER 000240582 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:11,13,9,7,12,8,10,6,5,4,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3CC3CHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s3s4;s12;s7;s7;s9;s9;s9;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15554.inp" -scrdir="/scratch/" chk=000240582.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 000240582 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 13 13 13 8 10 12 6 10 12 8 10 19 7 8 9 11 14 15 16 17 18 20 21 22 13 23 24 25 1.1998 1.2067 1.2107 1.5163 1.432 1.4396 1.4299 1.4274 1.0177 1.5378 1.5615 1.523 1.5226 1.1107 1.115 1.0971 1.0986 1.104 1.0973 1.0964 1.0983 1.4883 1.1011 1.1045 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 11 11 14 1 1 5 6 6 6 16 16 17 2 2 4 7 7 7 20 20 21 3 3 4 12 12 12 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 12 10 19 19 7 8 9 8 9 9 11 14 15 14 15 15 5 6 6 16 17 18 17 18 18 4 5 5 20 21 22 21 22 22 4 13 13 23 24 25 24 25 25 111.4873 122.1174 126.392 112.9301 124.6791 122.3905 111.6968 102.3085 110.519 110.45 112.2185 109.1913 113.9524 108.7095 108.4159 109.7659 109.9782 105.6772 123.2837 130.1761 106.5395 112.6812 111.5167 110.6928 107.4325 106.7498 107.4967 127.5685 125.705 106.7263 112.2125 112.1691 110.6435 107.8401 106.7862 106.8914 118.2004 125.7974 116.0019 110.9396 112.4819 112.5233 107.8675 107.894 104.798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 10 12 12 12 6 6 12 12 6 6 10 10 10 10 19 19 8 8 19 19 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 14 14 14 15 15 15 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 9 7 8 9 2 5 2 5 3 13 3 13 1 6 1 6 2 4 2 4 11 14 15 11 14 15 11 14 15 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 117.2717 -0.8725 -117.0344 -62.1096 179.7462 63.5843 -179.2461 0.9379 0.1029 -179.713 -0.8742 179.3226 179.8409 0.0377 179.7689 0.0615 -0.4367 179.8559 179.5668 -0.6129 -0.233 179.5873 -61.9991 175.2397 60.8176 51.1564 -71.6047 173.9731 173.2489 50.4877 -63.9344 -179.205 0.4748 61.7691 -118.5511 -62.0873 117.5925 52.2058 173.1217 -67.2497 177.6054 -61.4787 58.1498 -59.5886 61.3273 -179.0442 -64.5786 57.0038 176.2649 57.6032 179.1856 -61.5533 173.4623 -64.9553 54.3058 0.2901 -120.6334 121.2764 -179.9237 59.1528 -58.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5039 LenP2D= 17711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.20D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00289 0.00419 0.00458 0.00798 0.00918 0.01105 0.01159 0.01285 0.01311 0.02627 0.03413 0.03513 0.04615 0.04799 0.05416 0.05663 0.05687 0.05867 0.06559 0.07357 0.07609 0.08093 0.08625 0.11764 0.12395 0.14321 0.15644 0.15961 0.16000 0.16000 0.16009 0.16014 0.16029 0.16155 0.16337 0.18298 0.22146 0.22915 0.24547 0.24961 0.24988 0.25701 0.26493 0.28615 0.29679 0.30195 0.30324 0.32034 0.32529 0.33109 0.33185 0.33209 0.33329 0.33591 0.33868 0.33879 0.33974 0.34025 0.34257 0.36066 0.37708 0.38126 0.40646 0.44688 0.50160 0.84497 0.97166 1.03247 RFO step: Lambda=-1.18794490D-06. 1 2 3 0.00112131 0.00000167 0.00000000 0.00000116 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.36319 2.36422 2.38347 2.85483 2.68636 2.69115 2.64760 2.67716 1.93003 2.94329 2.92550 2.92592 2.91331 2.09083 2.08449 2.08714 2.08506 2.08058 2.08958 2.08847 2.08653 2.86437 2.07880 2.08507 2.08520 1.95158 2.12765 2.20395 1.98937 2.17579 2.11802 1.96764 1.77620 1.95141 1.91420 1.94185 1.90479 2.00458 1.84973 1.87668 1.91674 1.92695 1.88417 2.20720 2.21386 1.86212 1.94257 1.89904 1.91644 1.89143 1.90127 1.91281 2.25491 2.18279 1.84548 1.95400 1.94996 1.91795 1.89047 1.87362 1.87450 2.08120 2.14048 2.06149 1.87690 1.94695 1.94742 1.92336 1.92338 1.84650 2.05481 0.00577 -2.02511 -1.08859 -3.13763 1.11467 3.13753 -0.00234 -0.00216 3.14116 -0.00115 -3.13708 3.13836 0.00244 -3.13916 0.00639 0.00299 -3.13464 3.14052 -0.00271 -0.00161 3.13835 -0.90078 -3.02005 1.25148 1.06492 -1.05435 -3.06601 -3.10916 1.05476 -0.95690 3.13855 -0.00702 1.05132 -2.09425 -1.08006 2.05755 0.88482 2.96787 -1.22184 3.10209 -1.09804 0.99544 -1.06646 1.01659 3.11006 -1.06176 1.06218 3.14106 1.02055 -3.13869 -1.05981 3.09625 -1.06300 1.01589 0.00233 -2.10852 2.11349 3.13805 1.02720 -1.03397 0.00035 0.00040 0.00020 0.00007 -0.00005 -0.00001 -0.00014 -0.00008 0.00000 0.00010 0.00001 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00007 0.00000 -0.00003 -0.00001 0.00007 0.00000 -0.00003 -0.00001 -0.00006 0.00017 -0.00011 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00005 0.00002 -0.00005 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00011 0.00001 0.00006 0.00002 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00010 -0.00008 0.00012 -0.00006 0.00005 -0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00003 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00010 -0.00010 -0.00008 0.00009 0.00009 0.00010 0.00032 0.00041 0.00003 0.00002 -0.00019 0.00003 -0.00013 -0.00017 -0.00004 0.00019 0.00006 0.00014 0.00003 0.00005 0.00003 -0.00005 0.00002 -0.00012 -0.00009 -0.00005 -0.00006 0.00012 -0.00004 -0.00005 -0.00003 -0.00005 0.00018 -0.00013 -0.00006 -0.00015 0.00021 -0.00001 -0.00006 0.00034 0.00006 -0.00014 -0.00020 0.00000 -0.00006 -0.00010 -0.00014 0.00026 0.00002 -0.00002 0.00000 0.00004 -0.00010 -0.00026 0.00010 0.00001 0.00004 0.00021 -0.00017 0.00002 0.00014 -0.00024 0.00004 0.00001 0.00003 0.00020 -0.00002 -0.00003 0.00008 -0.00004 -0.00005 -0.00030 -0.00015 0.00019 0.00018 0.00014 -0.00128 -0.00132 -0.00120 -0.00104 -0.00108 -0.00096 0.00009 0.00103 -0.00016 0.00078 0.00197 -0.00218 0.00224 -0.00191 0.00147 -0.00058 0.00124 -0.00081 0.00064 -0.00025 0.00086 -0.00003 -0.00087 -0.00066 -0.00061 -0.00091 -0.00070 -0.00065 -0.00121 -0.00099 -0.00095 -0.00097 0.00110 -0.00095 0.00111 -0.00070 0.00137 -0.00176 -0.00197 -0.00182 -0.00161 -0.00182 -0.00167 -0.00175 -0.00196 -0.00181 -0.00395 -0.00405 -0.00405 -0.00412 -0.00423 -0.00423 -0.00402 -0.00413 -0.00412 -0.00173 -0.00175 -0.00164 0.00257 0.00255 0.00266 0.00004 -0.00006 0.00025 0.00011 0.00003 -0.00028 -0.00029 0.00005 0.00003 0.00010 -0.00008 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00008 -0.00003 0.00004 0.00009 0.00003 -0.00001 -0.00001 -0.00012 0.00026 -0.00014 0.00007 0.00009 -0.00015 0.00046 0.00003 -0.00004 -0.00027 -0.00001 -0.00019 0.00008 -0.00021 0.00023 -0.00016 -0.00013 0.00021 0.00013 -0.00015 0.00002 -0.00011 -0.00006 -0.00016 0.00002 0.00031 0.00000 0.00010 -0.00008 -0.00001 0.00024 -0.00017 -0.00012 0.00001 -0.00009 0.00014 0.00007 -0.00026 0.00020 -0.00011 -0.00006 -0.00002 0.00011 0.00005 0.00004 0.00048 0.00057 0.00079 0.00081 0.00091 0.00113 0.00013 -0.00041 -0.00022 -0.00076 0.00066 -0.00012 0.00104 0.00027 0.00039 0.00032 0.00031 0.00024 -0.00047 0.00005 -0.00039 0.00012 0.00114 0.00144 0.00120 0.00127 0.00158 0.00133 0.00084 0.00115 0.00090 -0.00059 -0.00051 -0.00101 -0.00094 -0.00070 -0.00063 0.00162 0.00154 0.00140 0.00219 0.00211 0.00197 0.00171 0.00163 0.00150 0.00499 0.00505 0.00503 0.00465 0.00471 0.00469 0.00473 0.00479 0.00477 -0.00091 -0.00094 -0.00093 -0.00011 -0.00013 -0.00013 0.00037 0.00035 0.00028 0.00013 -0.00016 -0.00025 -0.00042 -0.00013 -0.00001 0.00029 -0.00002 0.00015 0.00000 0.00003 0.00002 -0.00003 0.00005 -0.00015 0.00000 -0.00008 -0.00003 0.00020 -0.00001 -0.00006 -0.00004 -0.00017 0.00044 -0.00027 0.00001 -0.00006 0.00005 0.00045 -0.00003 0.00029 -0.00021 -0.00015 -0.00039 0.00008 -0.00027 0.00014 -0.00030 0.00013 0.00024 0.00010 -0.00016 0.00006 -0.00021 -0.00032 -0.00006 0.00004 0.00035 0.00021 -0.00007 -0.00006 0.00013 0.00000 -0.00013 -0.00011 0.00003 0.00011 0.00011 0.00004 -0.00019 0.00016 -0.00016 -0.00036 -0.00016 0.00030 0.00022 0.00018 -0.00080 -0.00074 -0.00040 -0.00023 -0.00017 0.00017 0.00022 0.00061 -0.00038 0.00001 0.00263 -0.00230 0.00328 -0.00164 0.00186 -0.00026 0.00155 -0.00058 0.00017 -0.00021 0.00047 0.00010 0.00026 0.00079 0.00058 0.00035 0.00088 0.00067 -0.00037 0.00015 -0.00005 -0.00156 0.00058 -0.00197 0.00017 -0.00140 0.00074 -0.00015 -0.00043 -0.00041 0.00057 0.00029 0.00031 -0.00004 -0.00033 -0.00031 0.00104 0.00099 0.00098 0.00053 0.00048 0.00047 0.00071 0.00066 0.00064 -0.00264 -0.00269 -0.00257 0.00246 0.00242 0.00253 2.36356 2.36458 2.38376 2.85496 2.68619 2.69090 2.64718 2.67703 1.93003 2.94358 2.92548 2.92607 2.91331 2.09086 2.08451 2.08711 2.08511 2.08043 2.08957 2.08839 2.08650 2.86457 2.07878 2.08501 2.08516 1.95142 2.12809 2.20368 1.98937 2.17573 2.11808 1.96809 1.77617 1.95170 1.91399 1.94170 1.90440 2.00467 1.84946 1.87681 1.91644 1.92707 1.88441 2.20730 2.21370 1.86218 1.94236 1.89872 1.91638 1.89146 1.90162 1.91302 2.25484 2.18274 1.84561 1.95400 1.94983 1.91784 1.89050 1.87373 1.87461 2.08124 2.14029 2.06165 1.87674 1.94660 1.94725 1.92365 1.92361 1.84668 2.05401 0.00503 -2.02551 -1.08882 -3.13780 1.11484 3.13775 -0.00173 -0.00254 3.14117 0.00148 -3.13938 -3.14154 0.00079 -3.13729 0.00613 0.00454 -3.13522 3.14069 -0.00291 -0.00114 3.13844 -0.90051 -3.01926 1.25206 1.06527 -1.05348 -3.06534 -3.10953 1.05491 -0.95695 3.13700 -0.00643 1.04935 -2.09408 -1.08146 2.05829 0.88468 2.96744 -1.22225 3.10267 -1.09776 0.99574 -1.06651 1.01626 3.10976 -1.06072 1.06317 -3.14115 1.02108 -3.13821 -1.05934 3.09696 -1.06234 1.01653 -0.00031 -2.11121 2.11092 3.14051 1.02962 -1.03144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000067 0.004817 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887146e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 13 13 13 8 10 12 6 10 12 8 10 19 7 8 9 11 14 15 16 17 18 20 21 22 13 23 24 25 1.2505 1.2511 1.2613 1.5107 1.4216 1.4241 1.4011 1.4167 1.0213 1.5575 1.5481 1.5483 1.5417 1.1064 1.1031 1.1045 1.1034 1.101 1.1058 1.1052 1.1041 1.5158 1.1001 1.1034 1.1034 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 10 8 8 10 4 4 4 7 7 8 6 6 6 11 11 14 1 1 5 6 6 6 16 16 17 2 2 4 7 7 7 20 20 21 3 3 4 12 12 12 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 12 10 19 19 7 8 9 8 9 9 11 14 15 14 15 15 5 6 6 16 17 18 17 18 18 4 5 5 20 21 22 21 22 22 4 13 13 23 24 25 24 25 25 111.8174 121.9053 126.2772 113.9823 124.6638 121.3539 112.7374 101.769 111.8073 109.6755 111.2599 109.1363 114.8542 105.9816 107.5256 109.8212 110.406 107.9552 126.4635 126.8446 106.6915 111.3013 108.807 109.8038 108.3708 108.9346 109.5958 129.1968 125.0649 105.7381 111.9561 111.7247 109.8907 108.3159 107.3507 107.4009 119.244 122.6406 118.1146 107.5384 111.5522 111.5789 110.2002 110.2017 105.7967 -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 = -0.0001|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 10 10 12 12 12 6 6 12 12 6 6 10 10 10 10 19 19 8 8 19 19 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 14 14 14 15 15 15 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 9 7 8 9 2 5 2 5 3 13 3 13 1 6 1 6 2 4 2 4 11 14 15 11 14 15 11 14 15 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 117.7319 0.3309 -116.0304 -62.3717 -179.7727 63.866 179.7671 -0.1341 -0.1238 179.9749 -0.0659 -179.7412 -180.1852 0.1396 -179.8605 0.3662 0.1715 -179.6018 179.9384 -0.155 -0.0924 179.8141 -51.6107 -173.036 71.7045 61.0153 -60.41 -175.6695 -178.1415 60.4331 -54.8264 179.8258 -0.402 60.236 -119.9918 -61.883 117.8892 50.6966 170.0465 -70.006 177.7369 -62.9131 57.0343 -61.1039 58.2461 178.1936 -60.8346 60.8583 -180.0305 58.4734 -179.8338 -60.7225 177.4019 -60.9052 58.206 0.1334 -120.8093 121.0942 179.797 58.8542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,12,8,10,6,5,4,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3CC3CHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s3s4;s12;s7;s7;s9;s9;s9;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613201 0.000000 5.333592 4.220326 0.000000 3.580534 2.369417 2.277147 0.000000 2.316733 2.346065 4.550964 2.294489 0.000000 2.508992 3.608376 2.826318 1.516341 2.398776 0.000000 3.149561 4.601557 3.044815 2.527459 3.481667 1.537751 0.000000 1.199809 3.536189 4.298286 2.397285 1.429923 1.561474 2.545733 0.000000 3.117434 4.577086 3.029824 2.497517 3.445422 1.522953 2.540710 2.514167 0.000000 3.516305 1.206717 3.621389 1.432038 1.427371 2.437379 3.517208 2.381695 3.488107 0.000000 3.508862 4.532622 3.931609 3.075635 3.538470 2.565914 1.522561 2.969981 3.909309 3.623707 0.000000 4.943148 3.028691 1.210652 1.439620 3.695063 2.587075 3.165765 3.790835 3.146585 2.563114 3.772470 0.000000 6.039806 2.784536 2.405945 2.483181 4.337161 3.908231 4.523029 4.842879 4.505966 2.947538 4.825243 1.488305 0.000000 3.061855 5.545853 3.884309 3.474363 4.087818 2.166599 1.110725 2.868369 2.703268 4.399068 2.166961 4.156240 5.567923 0.000000 4.199688 4.979317 2.369699 2.766941 4.300839 2.165904 1.114974 3.502845 2.806541 4.011585 2.172874 2.859043 4.232212 1.773745 0.000000 3.395078 4.387471 3.492924 2.723514 3.406681 2.193523 3.509822 2.781402 1.097092 3.425988 4.747716 3.391138 4.528805 3.742833 3.797848 0.000000 2.947923 5.481064 3.967181 3.461542 3.983722 2.180296 2.822883 2.778964 1.098623 4.335028 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85920 0.97562 0.82762 1.08243 1.31099 1.01978 0.17708 0.42008 0.34588 1.13243 0.85923 0.97289 0.82966 1.19870 1.17259 1.04801 0.31079 0.29806 0.36654 1.13243 0.85923 0.97049 0.84624 1.33478 1.07636 1.00539 0.42789 0.20067 0.35864 1.15928 0.83093 0.82028 0.76401 0.96112 0.95125 1.15109 0.11851 0.09552 0.45163 1.15920 0.83103 0.82898 0.74001 0.96832 0.99467 1.14706 0.11186 0.18235 0.47935 1.17442 0.81390 0.74001 0.50066 0.74785 0.87658 0.92415 -0.02642 -0.01714 0.00651 1.17425 0.81422 0.72243 0.64029 0.94647 0.87833 0.84913 0.19980 0.14389 0.02756 1.17454 0.81391 0.79291 0.24904 0.89500 0.86703 0.72818 0.08704 0.12158 0.15410 1.17418 0.81426 0.72289 0.71573 0.95127 0.92696 0.85822 0.22657 0.22304 0.12258 1.17444 0.81438 0.79465 0.10031 0.86414 0.87001 0.78280 0.06789 0.14269 0.15176 1.17419 0.81434 0.72301 0.69443 0.92993 0.92079 0.88024 0.22025 0.21748 0.13980 1.17455 0.81410 0.80218 0.20851 0.87972 0.88333 0.72865 0.05273 0.04892 0.13324 1.17414 0.81428 0.72528 0.72501 0.88898 0.93560 0.93775 0.17392 0.17254 0.22454 0.50901 0.26559 0.50417 0.23663 0.51203 0.26264 0.50925 0.24696 0.50435 0.22621 0.48273 0.17012 0.51445 0.25081 0.51410 0.26518 0.51217 0.25753 0.50591 0.24358 0.50022 0.23760 0.50035 0.23839 -0.2507 -0.3692 -0.2736 0.5235 -84.9788 -80.7581 -73.6308 0.8666 -0.7304 -1.6826 -5.1896 -0.9688 6.1584 0.8666 -0.7304 -1.6826 -50.5954 -12.5547 7.4509 38.7921 -8.8909 -3.7560 1.9100 -0.7648 0.8544 5.0850 -1437.7650 -873.3581 -490.5510 8.8497 13.3313 -66.3445 -3.8544 25.9945 2.0530 -388.1665 -304.9542 -218.9098 -0.3479 6.1785 -0.6277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,12,8,10,6,5,4,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3CC3CHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s3s4;s12;s7;s7;s9;s9;s9;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694699 0.000000 5.350959 4.306712 0.000000 3.597347 2.415376 2.318158 0.000000 2.368413 2.368282 4.557219 2.262818 0.000000 2.506456 3.649664 2.844528 1.510709 2.367600 0.000000 3.108236 4.681067 3.070874 2.554799 3.470566 1.557522 0.000000 1.250548 3.553241 4.306508 2.373379 1.401052 1.548108 2.538935 0.000000 3.103649 4.643594 3.075546 2.533266 3.437935 1.548330 2.563601 2.522996 0.000000 3.562221 1.251093 3.653675 1.421558 1.416689 2.428858 3.541827 2.362935 3.508196 0.000000 3.663135 4.576141 3.807670 3.042722 3.616823 2.611715 1.541657 3.088789 3.966069 3.643976 0.000000 4.936527 3.060070 1.261281 1.424096 3.650013 2.566006 3.181928 3.751645 3.170871 2.538615 3.650894 0.000000 6.102659 2.854263 2.439400 2.521901 4.360745 3.935226 4.582151 4.860858 4.561491 2.985614 4.737378 1.515758 0.000000 2.822207 5.527723 4.002133 3.463807 3.932048 2.144520 1.106417 2.721322 2.751822 4.325667 2.181201 4.202080 5.638723 0.000000 4.107046 5.167409 2.464335 2.871627 4.326177 2.162718 1.103065 3.478769 2.729071 4.116299 2.186166 2.992115 4.416793 1.787003 0.000000 3.408735 4.422584 3.530519 2.738910 3.391986 2.204456 3.531641 2.789363 1.104469 3.425368 4.802069 3.394974 4.560596 3.770869 3.743036 0.000000 2.836549 5.503204 4.028885 3.467190 3.914387 2.171690 2.812844 2.727198 1.103367 4.309519 4.260989 4.212154 5.634390 2.543922 3.093130 1.790366 0.000000 4.121604 5.135443 2.485666 2.865283 4.309677 2.182803 2.779271 3.484250 1.100996 4.094034 4.223890 2.989712 4.396922 3.084773 2.485462 1.794774 1.801238 0.000000 2.730190 2.671188 5.547990 3.235079 1.021328 3.359204 4.383988 2.152621 4.347467 2.134440 4.364797 4.577871 5.110105 4.745967 5.296819 4.192479 4.718853 5.273950 0.000000 3.167753 4.498081 4.668517 3.391297 3.219982 2.906399 2.207751 2.786484 4.337455 3.590050 1.105757 4.299871 5.291990 2.539482 3.116593 5.059520 4.517200 4.831553 3.767282 0.000000 4.339769 4.005060 3.428755 2.751320 3.658947 2.902793 2.204410 3.509658 4.314092 3.295562 1.105172 3.100514 3.932264 3.112002 2.558214 5.024592 4.844890 4.467822 4.409394 1.792255 0.000000 4.468655 5.624989 4.410751 4.063350 4.697253 3.553169 2.180392 4.077704 4.742698 4.736212 1.104143 4.475521 5.541667 2.521884 2.512886 5.679044 4.911944 4.862676 5.405190 1.780457 1.780560 0.000000 7.006964 3.941331 2.527582 3.413934 5.409379 4.689332 5.159806 5.787096 5.144549 4.060881 5.361045 2.124281 1.100051 6.216976 4.771619 5.195995 6.217268 4.755776 6.192819 6.056352 4.534460 6.026393 0.000000 6.230335 2.579391 3.172509 2.831391 4.322785 4.271832 5.213477 4.995198 4.734833 2.952402 5.475388 2.178001 1.103371 6.204293 5.160316 4.471459 5.821562 4.691148 4.956820 5.892132 4.746872 6.377203 1.807144 0.000000 6.232803 2.583612 3.174326 2.834478 4.327062 4.276582 4.769465 4.998166 5.196996 2.956208 4.565085 2.178388 1.103442 5.853543 4.739890 5.268368 6.214005 5.156662 4.962170 5.014014 3.615082 5.344538 1.807219 1.760080 0.000000 1.0643948 0.7573387 0.5947410 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5032 LenP2D= 17670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.19D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.044482454632 -645.709800386221 0.334682068412 -646.327948333157 -0.618147946936 -646.459335684511 -0.131387351354 -646.467302362114 -0.007966677603 -646.469469951301 -0.002167589187 -646.469557311576 -0.000087360275 -646.469582942635 -0.000025631059 -646.469585625073 -0.000002682438 -646.469672993749 -0.000087368677 -646.469672998526 -0.000000004776 -646.469673265451 -0.000000266925 -646.469673362919 -0.000000097469 -646.469673385780 -0.000000022861 -646.469673386932 -0.000000001151 -646.469673387113 -0.000000000182 -646.469673387146 -0.000000000032 -646.469673387153 -0.000000000007 -646.469673387 18 6.440597971321e+02 -3.241150984832e+03 1.085384315699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.86515369e-02 -1.45237534e-01 -1.07642528e-01 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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.075290523 0.013759443 0.005805785 -0.043727049 -0.051181766 -0.009525627 -0.008782888 0.071482373 0.010290126 0.011003736 -0.007758990 -0.003010689 -0.010862725 0.022519930 0.002529385 -0.002957000 -0.008083513 0.000894375 -0.001592134 0.015809532 -0.000892927 -0.076199737 -0.023587970 -0.007278725 -0.002654966 0.011639105 0.013019645 0.044172175 0.044636458 0.008887648 0.001360502 -0.000146871 -0.008109751 0.020131970 -0.061869364 -0.008034166 -0.020904855 -0.011358534 -0.002617252 -0.000814345 -0.003980164 0.001257291 0.004357096 -0.005462981 0.001861488 -0.000281421 -0.005637227 0.002063594 0.004424031 -0.000302589 -0.002240078 0.000564106 -0.000641297 -0.002657067 0.000934553 -0.002418608 -0.000212664 0.004454487 -0.003264461 -0.000078131 -0.005324907 -0.003132049 -0.000693880 0.000183984 0.003335634 -0.002411937 0.002611007 0.004684204 0.000845124 0.002332473 0.000526748 -0.000133966 0.002281382 0.000432955 0.000442398 0.076199737 0.020950129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.483752188268 -646.483776542362 -0.000024354094 -646.483774549463 0.000001992898 -646.483776796805 -0.000002247341 -646.483776843177 -0.000000046372 -646.483776849139 -0.000000005962 -646.483776850266 -0.000000001127 -646.483776850302 -0.000000000036 -646.483776850318 -0.000000000015 -646.483776850 9 6.435209022779e+02 -3.229201690052e+03 1.079678990038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V V V V V V V V -18.779645 -18.778168 -18.765872 -14.074954 -14.074842 -10.070716 -10.039863 -10.034573 -9.987527 -9.913537 -9.908561 -9.905956 -9.896783 -1.016997 -0.986526 -0.977724 -0.920211 -0.859089 -0.754231 -0.691902 -0.678878 -0.640220 -0.625967 -0.586745 -0.550489 -0.521990 -0.495712 -0.464134 -0.439293 -0.419956 -0.417034 -0.406729 -0.395730 -0.393937 -0.389063 -0.381847 -0.366628 -0.363586 -0.356635 -0.347753 -0.334518 -0.323994 -0.316116 -0.311951 -0.273216 -0.264021 -0.255001 -0.238501 -0.227217 -0.089044 -0.061785 -0.006396 0.041026 0.064329 0.074468 0.087308 0.094736 0.106476 0.116467 0.125272 0.130448 0.134449 0.143509 0.151544 0.154520 0.161987 0.164767 0.179613 0.182115 0.186302 0.189878 0.194757 0.210464 0.213172 0.229456 0.240758 0.248908 0.258489 0.272860 0.283819 0.290959 0.303373 0.319433 0.329944 0.340960 0.346056 0.350971 0.371188 0.381836 0.388368 0.411415 0.421268 0.449347 0.462633 0.471755 0.474699 0.480385 0.487852 0.498589 0.555903 0.563005 0.569807 0.577340 0.619496 0.644892 0.671060 0.707369 0.726956 0.763456 0.766434 0.779393 0.794895 0.820741 0.824157 0.853052 0.868981 0.877748 0.894453 0.918483 0.949518 0.966867 1.016659 1.045299 1.052299 1.067553 1.076406 1.081288 1.108479 1.115801 1.145397 1.154889 1.178137 1.205261 1.244791 1.303746 1.348675 1.403781 1.474065 1.637641 1.684862 1.708692 22.319900 22.391656 22.416137 22.552662 22.603010 22.614845 22.622662 22.645800 31.437449 31.496725 41.511916 41.533575 41.541524 29.117050 29.116918 29.116902 22.044316 22.042885 15.958836 15.955646 15.958658 15.959147 15.957327 15.954417 15.955635 15.957123 2.240855 2.611322 2.562773 2.316584 2.174788 1.574382 1.523550 1.470101 1.531812 1.876269 1.475529 1.531152 1.786178 1.496615 1.189802 1.669223 1.377397 1.335085 2.088923 1.514181 1.375370 1.875566 1.457984 1.741974 1.496537 1.272408 1.388871 1.444968 1.281168 1.308794 1.227973 2.178366 2.349942 2.100062 2.429544 2.389542 2.270187 2.149556 2.350304 1.630318 1.875495 1.246555 1.239012 1.470223 1.254817 1.544808 1.334742 1.783687 1.425362 1.588604 1.215310 1.423780 1.214118 1.257534 1.289024 1.154013 1.297563 1.334130 1.816445 1.409761 1.197015 1.986121 1.456278 1.521106 1.574023 1.570196 1.716590 1.602826 1.843313 1.954726 2.496593 2.098696 1.753268 1.867788 2.374080 2.114500 1.924976 1.708555 2.302686 2.191437 2.403504 2.800756 2.404188 3.160941 2.177529 2.593144 2.007098 1.991326 1.908848 2.233035 2.397676 2.478672 2.491610 2.558601 2.451646 2.592982 2.280200 2.594716 3.011765 2.700387 2.575383 2.961429 2.949589 2.769711 2.953494 2.946360 3.040385 2.946774 2.920541 2.887555 2.911359 2.600879 2.740803 2.773426 2.707378 2.788693 2.880700 2.666583 2.718891 2.688592 2.656074 2.864334 2.766482 3.768688 4.213930 5.127300 5.171031 5.180423 57.399172 57.403069 57.407847 57.406179 57.407396 57.389853 57.387098 57.377500 80.073277 80.075449 105.845750 105.842703 105.843360 6.435209022779D+02 PT1136.600S 2018-01-25T03:11:52.000+01:00 Mulliken charges: 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 O O O N N C C C C C C C C H H H H H H H H H H H H -0.151129 -0.188906 -0.212127 -0.303610 -0.442837 0.259480 -0.396365 0.116674 -0.735717 0.236921 -0.714437 0.274069 -0.772045 0.225402 0.259201 0.225330 0.243788 0.269445 0.347144 0.234736 0.220716 0.230304 0.250518 0.262183 0.261262 0.00000 -10.07072 -10.03986 -10.03457 -9.98753 -9.91354 -9.90856 -9.90596 -9.89678 -1.01700 -0.98653 -0.97772 -0.92021 -0.85909 -0.75423 -0.69190 -0.67888 -0.64022 -0.62597 -0.58674 -0.55049 -0.52199 -0.49571 -0.46413 -0.43929 -0.41996 -0.41703 -0.40673 -0.39573 -0.39394 -0.38906 -0.38185 -0.36663 -0.36359 -0.35663 -0.34775 -0.33452 -0.32399 -0.31612 -0.31195 -0.27322 -0.26402 -0.25500 -0.23850 -0.22722 -0.08904 -0.06179 -0.00640 0.04103 0.06433 0.07447 0.08731 0.09474 0.10648 0.11647 0.12527 0.13045 0.13445 0.14351 0.15154 0.15452 0.16199 0.16477 0.17961 0.18212 0.18630 0.18988 0.19476 0.21046 0.21317 0.22946 0.24076 0.24891 0.25849 0.27286 0.28382 0.29096 0.30337 0.31943 0.32994 0.34096 0.34606 0.35097 0.37119 0.38184 0.38837 0.41141 0.42127 0.44935 0.46263 0.47175 0.47470 0.48038 0.48785 0.49859 0.55590 0.56300 0.56981 0.57734 0.61950 0.64489 0.67106 0.70737 0.72696 0.76346 0.76643 0.77939 0.79489 0.82074 0.82416 0.85305 0.86898 0.87775 0.89445 0.91848 0.94952 0.96687 1.01666 1.04530 1.05230 1.06755 1.07641 1.08129 1.10848 1.11580 1.14540 1.15489 1.17814 1.20526 1.24479 1.30375 1.34868 1.40378 1.47406 1.63764 1.68486 1.70869 22.31990 22.39166 22.41614 22.55266 22.60301 22.61484 22.62266 22.64580 31.43745 31.49672 41.51192 41.53358 41.54152 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77965 -18.77817 -18.76587 -14.07495 -14.07484 -10.07072 -10.03986 -10.03457 -9.98753 -9.91354 -9.90856 -9.90596 -9.89678 -1.01700 -0.98653 -0.97772 -0.92021 -0.85909 -0.75423 -0.69190 -0.67888 -0.64022 -0.62597 -0.58674 -0.55049 -0.52199 -0.49571 -0.46413 -0.43929 -0.41996 -0.41703 -0.40673 -0.39573 -0.39394 -0.38906 -0.38185 -0.36663 -0.36359 -0.35663 -0.34775 -0.33452 -0.32399 -0.31612 -0.31195 -0.27322 -0.26402 -0.25500 -0.23850 -0.22722 -0.08904 -0.06179 -0.00640 0.04103 0.06433 0.07447 0.08731 0.09474 0.10648 0.11647 0.12527 0.13045 0.13445 0.14351 0.15154 0.15452 0.16199 0.16477 0.17961 0.18212 0.18630 0.18988 0.19476 0.21046 0.21317 0.22946 0.24076 0.24891 0.25849 0.27286 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85913 0.97845 0.85321 1.04586 1.30923 1.01765 0.20194 0.43458 0.36062 1.13253 0.85915 0.97692 0.85196 1.19439 1.14024 1.04544 0.33616 0.30241 0.37790 1.13252 0.85916 0.97331 0.87166 1.33364 1.04239 0.99974 0.44378 0.22034 0.37286 1.15925 0.83094 0.82128 0.75472 0.97186 0.95519 1.14662 0.11123 0.08231 0.43990 1.15917 0.83104 0.83109 0.72750 0.97450 1.00381 1.14442 0.09705 0.17063 0.46596 1.17445 0.81391 0.73985 0.50831 0.74411 0.87714 0.91744 -0.01648 -0.01468 0.02249 1.17428 0.81421 0.72412 0.64220 0.94703 0.87668 0.83955 0.18415 0.15217 0.02555 1.17455 0.81396 0.79164 0.25190 0.88958 0.86521 0.72417 0.07835 0.13251 0.16468 1.17422 0.81427 0.72418 0.71942 0.95158 0.92196 0.84467 0.21369 0.21388 0.11915 1.17448 0.81440 0.79524 0.11318 0.85369 0.86395 0.77920 0.07410 0.13729 0.15646 1.17422 0.81436 0.72211 0.70206 0.92450 0.91750 0.87048 0.21754 0.22114 0.13926 1.17462 0.81413 0.80104 0.24323 0.87088 0.87092 0.71449 0.06591 0.03931 0.14676 1.17417 0.81429 0.72689 0.72288 0.87470 0.93533 0.93709 0.16785 0.16904 0.22016 0.50998 0.25941 0.50884 0.23493 0.50909 0.27145 0.50671 0.24897 0.50518 0.22865 0.48019 0.16382 0.51108 0.26252 0.51066 0.26813 0.50950 0.26091 0.50577 0.24296 0.50108 0.24042 0.50119 0.24148 Mulliken charges: 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 O O O N N C C C C C C C C H H H H H H H H H H H H -0.193198 -0.217095 -0.249400 -0.273312 -0.405180 0.233473 -0.379929 0.113457 -0.697023 0.238017 -0.703182 0.258711 -0.742413 0.230608 0.256232 0.219460 0.244322 0.266169 0.355991 0.226405 0.221216 0.229591 0.251264 0.258493 0.257324 0.00000 -7.32772565e-02 -2.01564568e-01 -1.00923352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1863 -0.5123 -0.2565 0.6025 -86.3632 -81.4488 -73.7323 0.5812 -1.0258 -1.6319 -5.8484 -0.9340 6.7824 0.5812 -1.0258 -1.6319 -53.9936 -8.5636 6.0997 39.8994 -10.0420 -5.4217 1.1054 -0.2259 1.5458 3.9930 -1462.2033 -899.9003 -500.6643 2.3464 -8.5659 -75.5653 2.4188 5.7989 7.6882 -389.5700 -307.9233 -222.9446 2.5772 -0.7024 -1.9342 0 -646.4837769 9.104E-9 1.423E-4 -4.3481565,-0.6944213,5.0425779,0.4320907,-0.7626869,-1.2132572 C01 [X(C8H12N2O3)] -0.0732773 -0.2015646 -0.1009234 @ 0.000352749 0.000056326 -0.000064074 -0.000288459 -0.000288239 -0.000010794 -0.000013532 0.000233937 -0.000221075 -0.000043050 0.000030088 -0.000097138 -0.000072056 0.000122365 0.000006489 -0.000064351 -0.000051073 -0.000068229 -0.000007312 0.000052726 -0.000049910 -0.000374985 -0.000214409 0.000203590 -0.000038855 0.000075928 0.000121826 0.000367978 0.000352590 -0.000095443 0.000018223 -0.000009545 -0.000066693 0.000026857 -0.000318775 0.000585930 -0.000151570 -0.000072408 -0.000211554 0.000029257 -0.000017582 -0.000018326 -0.000001372 0.000018313 0.000002664 0.000026412 -0.000021058 -0.000033026 0.000036426 -0.000009842 -0.000020680 0.000054370 -0.000038554 -0.000035758 0.000019558 0.000010099 0.000016708 -0.000009012 -0.000013966 0.000012106 0.000027997 0.000008543 0.000024459 0.000009840 -0.000005347 0.000019922 0.000016216 0.000031750 -0.000010551 0.000072014 0.000052397 0.000005039 0.000006661 0.000015734 0.000004517 172.0972 AuxInfo=1/0/N:11,13,9,7,12,8,10,6,5,4,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3CC3CHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s3s4;s12;s7;s7;s9;s9;s9;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000240582 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:11,13,9,7,12,8,10,6,5,4,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3CC3CHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s3s4;s12;s7;s7;s9;s9;s9;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16072.inp" -scrdir="/scratch/" chk=000240582-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 000240582 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000643 0.000154 0.018470 0.005771 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.062649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.5180869076 154 360 154 49 49 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,12,8,10,6,5,4,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3CC3CHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s3s4;s12;s7;s7;s9;s9;s9;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694698 0.000000 5.350958 4.306711 0.000000 3.597346 2.415376 2.318157 0.000000 2.368412 2.368282 4.557218 2.262818 0.000000 2.506456 3.649663 2.844528 1.510708 2.367599 0.000000 3.108237 4.681067 3.070874 2.554799 3.470566 1.557522 0.000000 1.250548 3.553241 4.306508 2.373379 1.401052 1.548108 2.538935 0.000000 3.103648 4.643593 3.075547 2.533265 3.437934 1.548329 2.563602 2.522995 0.000000 3.562221 1.251093 3.653675 1.421558 1.416690 2.428857 3.541827 2.362935 3.508195 0.000000 3.663135 4.576140 3.807670 3.042721 3.616822 2.611714 1.541657 3.088788 3.966069 3.643975 0.000000 4.936527 3.060070 1.261280 1.424096 3.650013 2.566006 3.181928 3.751645 3.170871 2.538615 3.650894 0.000000 6.102659 2.854263 2.439399 2.521900 4.360745 3.935225 4.582150 4.860858 4.561490 2.985614 4.737377 1.515757 0.000000 2.822207 5.527724 4.002133 3.463807 3.932048 2.144520 1.106417 2.721323 2.751822 4.325667 2.181201 4.202081 5.638723 0.000000 4.107046 5.167408 2.464336 2.871626 4.326177 2.162718 1.103065 3.478769 2.729071 4.116299 2.186166 2.992115 4.416792 1.787003 0.000000 3.408735 4.422583 3.530519 2.738911 3.391986 2.204456 3.531642 2.789364 1.104469 3.425369 4.802070 3.394974 4.560596 3.770870 3.743036 0.000000 2.836549 5.503204 4.028886 3.467190 3.914386 2.171690 2.812844 2.727197 1.103367 4.309518 4.260989 4.212154 5.634390 2.543921 3.093130 1.790366 0.000000 4.121605 5.135442 2.485666 2.865283 4.309677 2.182803 2.779271 3.484250 1.100997 4.094034 4.223890 2.989712 4.396921 3.084773 2.485462 1.794774 1.801239 0.000000 2.730190 2.671188 5.547990 3.235079 1.021329 3.359204 4.383988 2.152621 4.347466 2.134441 4.364797 4.577872 5.110105 4.745967 5.296819 4.192479 4.718853 5.273950 0.000000 3.167753 4.498081 4.668517 3.391296 3.219982 2.906399 2.207751 2.786484 4.337455 3.590049 1.105757 4.299872 5.291990 2.539482 3.116593 5.059521 4.517200 4.831553 3.767283 0.000000 4.339769 4.005060 3.428755 2.751319 3.658947 2.902794 2.204410 3.509658 4.314092 3.295562 1.105173 3.100514 3.932263 3.112003 2.558214 5.024592 4.844890 4.467822 4.409395 1.792256 0.000000 4.468655 5.624989 4.410751 4.063349 4.697253 3.553169 2.180392 4.077704 4.742698 4.736212 1.104143 4.475521 5.541667 2.521884 2.512886 5.679044 4.911943 4.862676 5.405191 1.780457 1.780561 0.000000 7.006964 3.941330 2.527582 3.413934 5.409379 4.689332 5.159805 5.787096 5.144549 4.060881 5.361044 2.124280 1.100051 6.216976 4.771619 5.195994 6.217267 4.755776 6.192819 6.056352 4.534459 6.026393 0.000000 6.230335 2.579390 3.172508 2.831391 4.322785 4.271831 5.213477 4.995198 4.734833 2.952401 5.475387 2.178001 1.103371 6.204293 5.160315 4.471458 5.821562 4.691147 4.956819 5.892131 4.746871 6.377203 1.807144 0.000000 6.232803 2.583612 3.174325 2.834478 4.327062 4.276581 4.769465 4.998166 5.196995 2.956207 4.565084 2.178388 1.103442 5.853543 4.739890 5.268367 6.214004 5.156661 4.962170 5.014014 3.615081 5.344538 1.807219 1.760079 0.000000 C8H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:11,13,9,7,12,8,10,6,5,4,3,1,2/CRV:5.3,6.3,7.3,11.1,12.1,13.1/rA:25O1O1O1NNCCC3CC3CC3CHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s2s4s5;s7;s3s4;s12;s7;s7;s9;s9;s9;s5;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0643951 0.7573387 0.5947411 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= 5253 NPrTT= 26874 LenC2= 5032 LenP2D= 17670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.19D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.040422980513 -645.512674004995 0.527748975518 -646.164389477769 -0.651715472774 -646.478685938717 -0.314296460949 -646.480645401077 -0.001959462359 -646.483216386369 -0.002570985293 -646.483554752983 -0.000338366614 -646.483645630176 -0.000090877193 -646.483651080172 -0.000005449996 -646.483815319366 -0.000164239194 -646.483812982182 0.000002337184 -646.483815826951 -0.000002844769 -646.483815833254 -0.000000006303 -646.483815861332 -0.000000028078 -646.483815863751 -0.000000002419 -646.483815864098 -0.000000000347 -646.483815864119 -0.000000000021 -646.483815864118 0.000000000001 -646.483815864 18 6.435206932733e+02 -3.229201478735e+03 1.079678882690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.94D+02 8.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 9.94D+01 2.30D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.75D-01 8.34D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 2.08D-04 1.39D-03. 47 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 4.56D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 3.22D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 8.56D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.661 -3.337 112.387 -3.584 5.218 80.235 226.907 -13.997 230.675 -11.922 20.230 119.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1120.400S 2018-01-25T03:16:43.000+01:00 -18.77966 -18.77818 -18.76587 -14.07496 -14.07484 -10.07072 -10.03987 -10.03457 -9.98754 -9.91354 -9.90856 -9.90596 -9.89679 -1.01700 -0.98653 -0.97772 -0.92021 -0.85909 -0.75423 -0.69190 -0.67888 -0.64022 -0.62597 -0.58675 -0.55049 -0.52199 -0.49572 -0.46414 -0.43929 -0.41996 -0.41704 -0.40673 -0.39573 -0.39394 -0.38907 -0.38184 -0.36663 -0.36359 -0.35664 -0.34775 -0.33452 -0.32400 -0.31612 -0.31195 -0.27322 -0.26403 -0.25500 -0.23851 -0.22721 -0.08904 -0.06179 -0.00639 0.04103 0.06432 0.07446 0.08731 0.09473 0.10647 0.11646 0.12527 0.13044 0.13444 0.14350 0.15155 0.15451 0.16198 0.16476 0.17961 0.18211 0.18629 0.18987 0.19475 0.21046 0.21317 0.22946 0.24076 0.24889 0.25849 0.27286 0.28381 0.29096 0.30337 0.31944 0.32994 0.34095 0.34603 0.35096 0.37119 0.38183 0.38835 0.41139 0.42126 0.44934 0.46262 0.47175 0.47468 0.48038 0.48783 0.49858 0.55588 0.56298 0.56978 0.57733 0.61948 0.64492 0.67105 0.70738 0.72694 0.76348 0.76643 0.77938 0.79491 0.82074 0.82415 0.85304 0.86898 0.87772 0.89443 0.91846 0.94950 0.96687 1.01664 1.04530 1.05229 1.06755 1.07640 1.08130 1.10847 1.11579 1.14540 1.15488 1.17814 1.20524 1.24478 1.30373 1.34866 1.40380 1.47406 1.63765 1.68488 1.70869 22.31990 22.39166 22.41613 22.55266 22.60301 22.61485 22.62266 22.64580 31.43745 31.49672 41.51191 41.53357 41.54152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C H H H H H H H H H H H H -0.193154 -0.217063 -0.249392 -0.273324 -0.405128 0.233472 -0.380058 0.113347 -0.697028 0.237965 -0.703245 0.258748 -0.742427 0.230639 0.256295 0.219456 0.244317 0.266177 0.356002 0.226428 0.221256 0.229613 0.251267 0.258504 0.257334 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.193154 -0.217063 -0.249392 -0.273324 -0.049126 0.233472 0.106877 0.113347 0.032922 0.237965 -0.025949 0.258748 0.024678 0.00000 -9.08564441e-02 1.88437318e-01 1.11200157e-01 1.23661212e+02 -3.33707597e+00 1.12386995e+02 -3.58403881e+00 5.21754905e+00 8.02349527e+01 -0.0008 -0.0003 0.0006 5.4393 11.5391 11.9430 55.5787 76.3933 84.5310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.5331 76.3904 84.5275 144.0807 149.9834 170.9474 192.1422 201.1098 230.3358 247.2200 254.8673 296.9397 338.2794 356.6819 369.8567 444.2228 483.9751 556.4442 593.4123 597.0482 646.0511 657.8098 665.2718 712.0465 740.9876 755.9810 825.1205 891.0786 936.0391 1007.4236 1030.6122 1038.8059 1047.0236 1053.1968 1082.3139 1123.2599 1136.2302 1189.1662 1235.7864 1274.5653 1290.4529 1315.0147 1329.3600 1339.3987 1385.9665 1390.5939 1398.1645 1431.2371 1448.5489 1454.2135 1467.9508 1481.6660 1485.0211 1486.8690 1614.4209 1678.7101 1705.0277 2983.7052 2999.5010 3008.9679 3011.6991 3065.9164 3084.6879 3092.2550 3095.2682 3097.2526 3124.4515 3136.8556 3573.4464 3.9399 2.9795 3.9044 3.1761 1.3043 4.3436 1.8845 3.1275 1.0742 2.4857 2.1532 2.3844 6.6572 3.6683 4.6448 5.0986 3.7312 4.7804 3.2589 7.0658 3.9200 4.3866 1.3013 7.7155 3.1029 2.2639 1.6816 2.0062 2.5036 1.4093 2.3007 1.7015 2.5315 1.7716 3.2671 3.1047 3.7272 2.8430 2.7313 3.2528 3.2659 2.0058 1.8868 1.5857 1.2089 1.2226 1.2144 1.0836 1.0460 1.0742 1.0704 1.0511 1.0477 1.0446 7.7558 7.5822 12.1691 1.0366 1.0358 1.0365 1.0624 1.0991 1.0983 1.1016 1.0961 1.1000 1.1006 1.1024 1.0801 0.0072 0.0102 0.0164 0.0388 0.0173 0.0748 0.0410 0.0745 0.0336 0.0895 0.0824 0.1239 0.4488 0.2750 0.3744 0.5928 0.5149 0.8721 0.6761 1.4840 0.9640 1.1183 0.3393 2.3048 1.0038 0.7623 0.6745 0.9386 1.2924 0.8427 1.4398 1.0818 1.6351 1.1578 2.2548 2.3080 2.8351 2.3687 2.4576 3.1134 3.2044 2.0436 1.9645 1.6760 1.3681 1.3930 1.3987 1.3078 1.2931 1.3384 1.3589 1.3595 1.3613 1.3607 11.9099 12.5891 20.8436 5.4369 5.4905 5.5291 5.6773 6.0871 6.1574 6.2061 6.1872 6.2169 6.3305 6.3911 8.1261 0.0158 0.6983 5.7858 4.1967 1.3944 4.3061 0.8660 5.6488 0.1251 2.2205 1.0478 1.8847 11.9167 1.1974 0.0287 6.3879 1.3258 40.0137 2.7182 4.9907 10.6511 9.6201 76.3028 0.5652 62.4724 14.0337 9.0540 7.1311 19.3918 16.8835 1.3971 8.9527 8.3656 10.8128 60.9088 44.0410 3.7502 46.8044 2.7763 37.5764 339.5724 224.9084 62.1999 49.6657 36.1559 47.2410 19.8210 29.4804 18.1920 10.3848 26.8353 11.3732 1.6296 18.1075 119.9177 687.2065 96.3471 21.0683 12.4163 0.8545 14.8175 10.1250 30.2897 18.9378 3.6457 21.5244 3.2625 12.4125 73.3110 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 -0.13 0.01 -0.05 0.22 -0.03 0.00 -0.06 -0.01 -0.02 0.01 0.00 -0.03 0.07 -0.01 -0.02 0.01 -0.01 0.04 0.07 -0.01 -0.02 -0.04 -0.02 -0.09 0.04 0.00 -0.03 0.11 0.16 0.17 0.04 -0.03 0.01 -0.09 -0.04 0.04 -0.25 -0.05 -0.07 0.01 -0.09 0.08 0.19 -0.08 -0.15 0.01 -0.01 -0.04 0.04 0.03 -0.14 0.10 0.01 -0.04 0.10 0.28 0.11 -0.08 0.21 0.32 0.09 0.10 0.20 0.09 -0.05 0.07 -0.41 0.11 0.09 -0.22 -0.17 -0.02 -0.22 0.01 0.03 -0.14 0.03 -0.02 0.13 0.05 -0.02 0.13 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.02 0.04 0.03 0.00 0.02 0.02 -0.06 0.00 -0.02 0.00 0.02 0.00 0.04 -0.27 -0.05 0.00 0.03 0.00 0.02 0.02 0.01 -0.09 0.13 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