Gaussian 09 GINC-KIMIK2105 CBGUSER 000005215 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.19759999999985 0 1 AuxInfo=1/0/N:17,12,13,9,10,15,16,11,8,14,5,6,7,4,2,3,1/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:27SO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s6;s7;s15s16;s9;s10;s4;s12;s13;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6457.inp" -scrdir="/scratch/" chk=000005215.chk nprocshared=8 mem=21GB #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 000005215 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 2 3 4 8 14 20 11 23 24 14 15 14 16 9 10 12 18 13 19 12 13 21 22 17 25 17 26 27 1.4581 1.4578 1.723 1.7459 1.4381 1.0284 1.4106 1.0113 1.0113 1.3415 1.3492 1.3415 1.349 1.395 1.395 1.3949 1.0863 1.3949 1.0863 1.3946 1.395 1.087 1.087 1.3799 1.0848 1.38 1.0847 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 14 11 11 23 14 14 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 6 6 17 7 7 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 8 4 8 8 14 20 20 23 24 24 15 16 9 10 10 12 18 18 13 19 19 12 13 13 11 21 21 11 22 22 6 7 7 17 25 25 17 26 26 16 27 27 118.8015 108.0845 107.7383 109.5483 108.6702 102.8117 118.0744 114.944 112.8773 120.0333 120.0333 119.9327 114.5162 114.5112 119.9956 120.0112 119.9931 120.0024 121.2823 118.7137 119.9978 121.3 118.7022 120.0147 119.9801 120.0052 120.0025 119.3117 120.6858 119.999 119.3024 120.6985 116.0836 116.0852 127.8311 123.7487 115.2951 120.9562 123.7581 115.2956 120.9463 115.6347 122.1845 122.1808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 23 23 24 24 15 15 14 14 16 16 14 14 1 1 10 10 1 1 9 9 8 8 18 18 8 8 19 19 5 5 13 13 5 5 12 12 6 6 25 25 7 7 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 11 11 11 11 14 14 15 15 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 14 20 14 20 14 20 9 10 9 10 9 10 6 7 6 7 12 13 12 13 4 7 17 25 4 6 17 26 12 18 12 18 13 19 13 19 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 16 27 16 27 15 27 15 27 165.8045 28.5808 -63.3697 159.4066 52.042 -85.1817 -24.0216 155.9845 -153.9634 26.0428 89.9935 -90.0003 -112.5099 67.4549 25.5493 -154.4858 -0.1568 179.8878 -179.8746 0.17 179.9679 0.0079 0.01 -179.9564 -179.9679 -0.0079 -0.0101 179.9535 -179.9908 -0.4632 0.0031 179.5307 179.9936 0.0263 -0.0003 -179.9675 -0.0056 179.9019 -179.5453 0.3622 0.0 -179.9721 179.9681 -0.004 -179.95 0.1437 0.0054 -179.9009 179.9528 -0.0755 -0.0026 179.9691 -0.0253 -179.9694 179.9392 -0.0048 0.0254 179.9694 -179.9362 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7299 LenP2D= 24012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00879 0.01084 0.01551 0.01552 0.01691 0.01947 0.01974 0.02078 0.02155 0.02157 0.02159 0.02162 0.02172 0.02184 0.02254 0.02348 0.02363 0.02392 0.02417 0.02916 0.04324 0.09748 0.10693 0.11941 0.13780 0.14813 0.15954 0.16000 0.16000 0.16000 0.16001 0.16004 0.16027 0.16049 0.16189 0.17661 0.21236 0.22027 0.22280 0.22928 0.23194 0.23867 0.24668 0.25000 0.25152 0.26399 0.28975 0.29193 0.35165 0.35171 0.35253 0.35394 0.35429 0.35525 0.35816 0.42275 0.42344 0.42618 0.44007 0.45067 0.45760 0.45768 0.46464 0.46489 0.46495 0.47513 0.47837 0.48460 0.52374 0.55198 0.56617 0.56805 0.62911 0.89809 RFO step: Lambda=-1.93792647D-07. 1 2 3 0.00330789 0.00000404 0.00000000 0.00000228 0.00000091 0.00000091 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 R26 R27 R28 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 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 3.07521 3.05816 3.52474 3.51026 2.61527 1.94147 2.62460 1.92010 1.92011 2.60218 2.57249 2.59666 2.57338 2.65875 2.65750 2.65435 2.06842 2.65333 2.06577 2.70117 2.70199 2.07089 2.07098 2.67394 2.07059 2.67136 2.07075 2.06377 2.11673 1.73645 1.90046 1.92380 1.92140 1.83949 2.17683 1.94809 2.06434 2.11108 2.11055 2.06150 2.02158 2.01872 2.05272 2.07879 2.15070 2.06419 2.09950 2.11926 2.06221 2.09505 2.12588 2.10115 2.10117 2.08085 2.10295 2.08888 2.09134 2.10545 2.08839 2.08935 2.01542 2.06089 2.20646 2.14015 2.02171 2.12126 2.14442 2.02268 2.11607 2.03478 2.12492 2.12349 -2.97871 -0.30029 -0.73584 1.94258 1.33688 -2.26789 -0.25875 2.83681 -2.61826 0.47731 1.59062 -1.59700 2.78332 -0.38730 0.13289 -3.03774 0.00185 -3.13457 3.13180 -0.00462 3.09659 -0.01317 0.02245 -3.13077 -3.11499 -0.00597 0.01666 -3.12819 3.09775 -0.02081 0.00423 -3.11433 -3.09387 0.05782 -0.00103 -3.13253 -0.00124 -3.13715 3.11705 -0.01886 -0.00515 3.13932 3.12616 -0.01255 -3.14118 -0.00528 -0.00470 3.13121 -3.13872 0.00000 0.00799 -3.13649 -0.01288 3.12421 3.14098 -0.00511 -0.00802 3.13808 3.13700 -0.00010 0.00002 -0.00010 0.00019 0.00001 0.00009 0.00007 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00001 -0.00004 0.00001 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 0.00007 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00029 0.00024 0.00156 0.00027 0.00015 0.00026 -0.00012 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00006 0.00004 -0.00007 0.00003 -0.00004 0.00005 0.00012 0.00012 0.00003 0.00002 0.00006 0.00001 0.00008 0.00001 0.00003 0.00016 0.00012 0.00000 -0.00017 0.00009 -0.00028 -0.00054 -0.00069 -0.00071 0.00005 0.00005 -0.00010 -0.00008 -0.00006 -0.00003 0.00006 -0.00001 -0.00001 -0.00011 0.00012 0.00003 -0.00014 0.00012 0.00003 0.00006 -0.00009 0.00007 -0.00001 -0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00010 0.00011 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00329 -0.00138 0.00347 -0.00120 0.00333 -0.00134 0.00140 0.00171 0.00110 0.00141 0.00141 0.00172 -0.00379 -0.00394 0.00116 0.00101 -0.00015 -0.00008 -0.00003 0.00004 -0.00030 -0.00013 0.00023 -0.00007 0.00015 -0.00003 0.00007 -0.00020 0.00017 0.00014 -0.00016 -0.00019 -0.00021 -0.00034 0.00012 -0.00001 0.00013 0.00000 0.00015 0.00003 -0.00005 0.00000 0.00008 0.00014 0.00000 0.00013 -0.00006 0.00006 -0.00004 -0.00010 0.00002 -0.00003 -0.00019 -0.00014 0.00013 0.00018 0.00003 -0.00002 0.00032 0.00027 -0.00002 -0.00021 0.00044 -0.00023 0.00014 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00003 0.00004 0.00002 0.00001 -0.00006 -0.00002 -0.00006 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00004 0.00014 0.00002 -0.00012 -0.00021 -0.00012 0.00035 0.00000 -0.00022 0.00025 0.00002 0.00004 -0.00006 0.00007 0.00003 0.00000 0.00006 -0.00005 0.00002 -0.00007 0.00006 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00004 -0.00004 0.00013 -0.00002 -0.00010 0.00000 0.00005 -0.00005 0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00046 -0.00032 -0.00039 -0.00024 -0.00044 -0.00030 0.00050 0.00058 0.00052 0.00060 0.00064 0.00071 0.00066 0.00079 0.00062 0.00075 0.00010 -0.00009 0.00013 -0.00006 0.00018 0.00003 -0.00002 0.00026 -0.00020 -0.00005 0.00005 -0.00004 -0.00011 -0.00017 -0.00019 -0.00024 0.00004 0.00021 0.00011 0.00029 0.00008 0.00001 0.00013 0.00007 0.00007 0.00011 -0.00011 -0.00007 -0.00010 -0.00003 0.00009 0.00016 0.00002 -0.00002 -0.00017 -0.00021 0.00002 -0.00011 -0.00027 -0.00040 -0.00004 0.00009 0.00005 0.00019 -0.00031 0.00003 0.00200 0.00004 0.00029 0.00025 -0.00015 0.00002 0.00002 0.00003 0.00001 0.00005 0.00000 0.00008 0.00005 -0.00013 0.00002 -0.00010 0.00003 0.00009 0.00010 0.00002 0.00001 0.00002 0.00000 0.00005 0.00000 -0.00001 0.00030 0.00015 -0.00012 -0.00038 -0.00003 0.00007 -0.00054 -0.00091 -0.00046 0.00007 0.00009 -0.00016 -0.00002 -0.00003 -0.00003 0.00011 -0.00006 0.00001 -0.00018 0.00018 0.00006 -0.00013 0.00007 0.00003 0.00006 -0.00009 0.00007 0.00004 -0.00011 0.00002 0.00005 -0.00007 0.00011 -0.00013 0.00001 0.00002 0.00004 -0.00007 0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00283 -0.00170 0.00308 -0.00145 0.00289 -0.00164 0.00190 0.00228 0.00162 0.00201 0.00205 0.00243 -0.00313 -0.00315 0.00179 0.00176 -0.00004 -0.00016 0.00011 -0.00001 -0.00013 -0.00010 0.00022 0.00019 -0.00004 -0.00007 0.00013 -0.00024 0.00006 -0.00003 -0.00035 -0.00043 -0.00017 -0.00013 0.00024 0.00028 0.00021 0.00001 0.00029 0.00009 0.00002 0.00011 -0.00002 0.00007 -0.00009 0.00010 0.00003 0.00023 -0.00002 -0.00012 -0.00014 -0.00024 -0.00017 -0.00025 -0.00014 -0.00023 -0.00002 0.00007 0.00037 0.00046 3.07490 3.05819 3.52674 3.51030 2.61555 1.94171 2.62446 1.92011 1.92013 2.60221 2.57250 2.59671 2.57337 2.65883 2.65755 2.65422 2.06843 2.65323 2.06580 2.70126 2.70208 2.07092 2.07099 2.67396 2.07059 2.67140 2.07075 2.06376 2.11703 1.73660 1.90033 1.92341 1.92137 1.83956 2.17629 1.94718 2.06388 2.11116 2.11064 2.06134 2.02157 2.01869 2.05269 2.07890 2.15063 2.06420 2.09932 2.11943 2.06227 2.09492 2.12596 2.10118 2.10123 2.08076 2.10302 2.08892 2.09123 2.10546 2.08844 2.08928 2.01553 2.06076 2.20648 2.14017 2.02176 2.12119 2.14446 2.02270 2.11602 2.03475 2.12491 2.12352 -2.97588 -0.30199 -0.73276 1.94113 1.33977 -2.26953 -0.25685 2.83910 -2.61663 0.47932 1.59266 -1.59457 2.78019 -0.39046 0.13467 -3.03598 0.00181 -3.13474 3.13191 -0.00464 3.09647 -0.01326 0.02267 -3.13058 -3.11503 -0.00604 0.01678 -3.12843 3.09780 -0.02084 0.00388 -3.11476 -3.09404 0.05768 -0.00079 -3.13226 -0.00103 -3.13714 3.11734 -0.01877 -0.00514 3.13943 3.12614 -0.01248 -3.14127 -0.00517 -0.00467 3.13143 -3.13874 -0.00012 0.00784 -3.13673 -0.01305 3.12395 3.14084 -0.00534 -0.00803 3.13814 3.13737 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000027 0.009269 0.003308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.924569e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 2 3 4 8 14 20 11 23 24 14 15 14 16 9 10 12 18 13 19 12 13 21 22 17 25 17 26 27 1.6273 1.6183 1.8652 1.8575 1.3839 1.0274 1.3889 1.0161 1.0161 1.377 1.3613 1.3741 1.3618 1.407 1.4063 1.4046 1.0946 1.4041 1.0932 1.4294 1.4298 1.0959 1.0959 1.415 1.0957 1.4136 1.0958 1.0921 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 14 11 11 23 14 14 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 6 6 17 7 7 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 8 4 8 8 14 20 20 23 24 24 15 16 9 10 10 12 18 18 13 19 19 12 13 13 11 21 21 11 22 22 6 7 7 17 25 25 17 26 26 16 27 27 121.2796 99.4914 108.8882 110.2254 110.0883 105.3951 124.7229 111.6176 118.278 120.956 120.9256 118.1151 115.8281 115.6639 117.6122 119.1057 123.2259 118.2693 120.2928 121.4244 118.1559 120.0373 121.8042 120.3872 120.3883 119.2239 120.4901 119.6841 119.825 120.6333 119.6557 119.7108 115.475 118.0801 126.421 122.6214 115.8357 121.5394 122.8665 115.8913 121.242 116.584 121.7487 121.6667 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 8 8 2 2 3 3 4 4 1 1 20 20 23 23 24 24 15 15 14 14 16 16 14 14 1 1 10 10 1 1 9 9 8 8 18 18 8 8 19 19 5 5 13 13 5 5 12 12 6 6 25 25 7 7 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 11 11 11 11 14 14 15 15 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 14 20 14 20 14 20 9 10 9 10 9 10 6 7 6 7 12 13 12 13 4 7 17 25 4 6 17 26 12 18 12 18 13 19 13 19 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 16 27 16 27 15 27 15 -170.6677 -17.2054 -42.1606 111.3017 76.5974 -129.9403 -14.8255 162.5374 -150.015 27.3479 91.1355 -91.5016 159.4725 -22.1909 7.6138 -174.0495 0.1062 -179.5977 179.439 -0.2649 177.4217 -0.7544 1.2862 -179.3797 -178.4757 -0.3419 0.9544 -179.232 177.4878 -1.1926 0.2423 -178.4381 -177.2656 3.3126 -0.0591 -179.481 -0.0708 -179.7454 178.5939 -1.0807 -0.2951 179.8697 179.1159 -0.7192 -179.9764 -0.3023 -0.2691 179.405 -179.8352 -0.0001 0.4575 -179.7074 -0.7382 179.0039 179.9651 -0.2929 -0.4593 179.7985 179.7368 -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 = 0.0|-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 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:17,12,13,9,10,15,16,11,8,14,5,6,7,4,2,3,1/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:27SO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s6;s7;s15s16;s9;s10;s4;s12;s13;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458077 0.000000 1.457837 2.509869 0.000000 1.722969 2.579592 2.602849 0.000000 5.946279 6.539518 6.560041 6.547717 0.000000 3.636517 4.648758 4.376780 2.358886 5.943830 0.000000 3.227577 4.554939 3.090677 2.358897 6.901236 2.409754 0.000000 1.745917 2.593338 2.608274 2.711265 4.200362 3.518482 3.742677 0.000000 2.725685 2.942985 3.851446 3.502075 3.705282 4.067682 4.907310 1.394973 0.000000 2.725878 3.846048 2.972993 3.502329 3.705253 3.723638 3.623597 1.394951 2.416062 0.000000 4.535702 5.169820 5.189731 5.196747 1.410577 4.866493 5.692102 2.789785 2.415804 2.416079 0.000000 4.023908 4.320041 4.989860 4.700238 2.429546 4.711396 5.768637 2.416128 1.394897 2.789803 1.394598 0.000000 4.023996 4.979243 4.347844 4.700412 2.429443 4.417799 4.725104 2.416049 2.789692 1.394893 1.394969 2.415899 0.000000 2.714586 3.882963 3.205109 1.438107 6.325269 1.341520 1.341509 3.101276 4.012046 3.356146 5.085770 4.921356 4.403094 0.000000 4.750588 5.895531 5.248746 3.572936 6.171393 1.349193 2.729339 4.448482 5.051037 4.262797 5.291660 5.442297 4.719929 2.263204 0.000000 4.454852 5.823946 4.270685 3.572763 7.071478 2.729162 1.349047 4.622296 5.728513 4.178277 6.037417 6.352727 5.000034 2.263007 2.335791 0.000000 5.151518 6.459485 5.269167 4.111547 6.757497 2.406832 2.406916 4.981759 5.848479 4.514895 5.892740 6.257540 5.033634 2.673440 1.379853 1.379974 0.000000 2.891423 2.592315 4.201284 3.573660 4.568041 4.432412 5.397616 2.167867 1.086281 3.408933 3.391324 2.140490 3.875757 4.374279 5.569352 6.341349 6.476822 0.000000 2.892059 4.204821 2.630798 3.577711 4.567837 3.860196 3.095178 2.168036 3.409067 1.086287 3.391574 3.875887 2.140366 3.244557 4.236264 3.575950 4.157784 4.321613 0.000000 2.349641 2.707241 3.485474 1.028414 6.757206 2.486666 3.210018 3.157893 3.559240 4.142470 5.453121 4.748753 5.200205 2.067779 3.811446 4.303481 4.609860 3.372984 4.409496 0.000000 4.873203 4.928369 5.941891 5.481719 2.670349 5.441291 6.729627 3.396495 2.147520 3.876729 2.161865 1.086983 3.405543 5.781040 6.185903 7.311834 7.118187 2.448938 4.962856 5.363367 0.000000 4.873291 5.935254 4.960373 5.482284 2.670249 4.983129 5.074399 3.396368 3.876618 2.147416 2.162332 3.405568 1.086983 4.980087 5.017327 5.105175 5.100450 4.962723 2.448585 6.065122 4.311553 0.000000 6.511684 6.931080 7.261214 7.092045 1.011251 6.496425 7.667359 4.787399 4.022926 4.518136 2.107188 2.635332 3.342758 6.968760 6.788639 7.884195 7.504554 4.709820 5.454007 7.174672 2.444340 3.677315 0.000000 6.511413 7.244214 6.955293 7.091775 1.011287 6.344789 7.130683 4.787085 4.517961 4.022519 2.107217 3.342753 2.634900 6.712396 6.384410 7.143205 6.804248 5.454014 4.709141 7.397702 3.677418 2.443850 1.750975 0.000000 5.588826 6.634380 6.215932 4.417408 6.180764 2.061028 3.813241 5.093621 5.461602 4.915342 5.490415 5.650508 5.124489 3.234175 1.084796 3.339714 2.149579 5.950931 5.034322 4.473559 6.257067 5.389485 6.698088 6.383749 0.000000 5.124249 6.517862 4.649044 4.417246 7.745802 3.813013 2.060861 5.369224 6.571431 4.780806 6.752312 7.180868 5.589153 3.233965 3.339585 1.084742 2.149540 7.226929 3.988939 5.226367 8.181761 5.538227 8.617320 7.714999 4.271159 0.000000 6.193043 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32508 -18.74407 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5.384305 5.420274 5.489097 1.388879 7.127964 5.352794 2.796249 2.460402 2.462063 0.000000 4.112371 4.458597 5.208122 4.954889 2.445528 6.822068 5.439027 2.413385 1.404622 2.843421 1.429397 0.000000 4.124968 5.225674 4.547532 4.972574 2.445919 6.457336 4.377420 2.410924 2.840418 1.404079 1.429829 2.466424 0.000000 2.887040 4.001305 3.370800 1.383939 7.159823 1.377013 1.374093 3.668539 4.619071 4.005517 5.902208 5.655067 5.168536 0.000000 5.188918 6.201125 5.423898 3.563994 8.900031 1.361301 2.788521 5.890015 6.787101 5.995504 7.781894 7.678068 6.992199 2.320058 0.000000 4.502927 5.956056 4.414990 3.582414 7.288897 2.783985 1.361772 4.709034 5.842737 4.300219 6.243268 6.516689 5.185390 2.315892 2.406405 0.000000 5.418070 6.697530 5.421247 4.107836 8.472168 2.435598 2.437643 5.837482 6.867881 5.606314 7.442373 7.600044 6.488370 2.724583 1.414989 1.413620 0.000000 2.905921 2.582306 4.354348 3.730579 4.626276 5.883281 5.128615 2.175125 1.094559 3.456991 3.461619 2.184990 3.934421 4.842475 7.013044 6.412600 7.302357 0.000000 2.936945 4.447090 2.770466 3.751714 4.628942 5.076821 2.787466 2.170639 3.454079 1.093157 3.464058 3.936077 2.187292 3.736448 5.575704 3.665860 5.039458 4.341288 0.000000 2.438539 2.621076 3.482780 1.027379 7.573457 2.490056 3.287544 3.715658 4.246101 4.677236 6.246610 5.533091 5.869441 2.077975 3.843549 4.390353 4.672250 3.984684 4.739164 0.000000 4.969363 5.036374 6.165492 5.740041 2.688391 7.603434 6.415940 3.410664 2.167592 3.939274 2.191402 1.095870 3.460611 6.518418 8.497845 7.487978 8.502354 2.518117 5.031927 6.193085 0.000000 4.989271 6.208105 5.160019 5.766975 2.686870 7.015604 4.764532 3.408458 3.936323 2.166837 2.190593 3.459824 1.095916 5.758073 7.373626 5.335196 6.673059 5.030299 2.522573 6.719069 4.367511 0.000000 6.618917 7.101875 7.478438 7.378383 1.016071 8.950022 7.315410 4.788166 4.055580 4.557168 2.100755 2.659285 3.372258 7.815532 9.569575 8.107919 9.234102 4.787812 5.524142 8.042076 2.468227 3.700459 0.000000 6.624065 7.461807 7.166858 7.386996 1.016078 8.757405 6.793898 4.786900 4.555381 4.055138 2.100455 3.371655 2.659085 7.574190 9.191434 7.398619 8.614901 5.521280 4.790116 8.209066 3.701908 2.465925 1.742942 0.000000 6.131834 7.003946 6.394015 4.418569 9.883698 2.086566 3.883500 6.904909 7.730103 7.070346 8.787071 8.630459 8.048718 3.301629 1.095707 3.420469 2.196535 7.876181 6.670554 4.503473 9.398631 8.433316 10.517569 10.187367 0.000000 5.057872 6.610627 4.786192 4.448368 7.106046 3.879147 2.087675 5.003836 6.180865 4.288935 6.178289 6.684542 4.995480 3.298260 3.418944 1.095794 2.192239 6.891635 3.540088 5.335639 7.691991 4.920713 7.992718 7.067655 4.360752 0.000000 6.475949 7.783333 6.384029 5.199905 9.175127 3.423997 3.424824 6.819493 7.854796 6.462032 8.234305 8.501533 7.240951 3.816670 2.195708 2.193612 1.092097 8.335375 5.842174 5.746409 9.403453 7.297297 9.957583 9.227604 2.562802 2.555295 0.000000 0.6549371 0.2718367 0.2210630 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7099 LenP2D= 22979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.23D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1152.73794454184 -1152.90527891204 -0.167334370203 -1153.01975947886 -0.114480566820 -1152.36308216654 0.656677312322 -1153.23374785423 -0.870665687697 -1153.27322934788 -0.039481493652 -1153.29155064845 -0.018321300571 -1153.29314759854 -0.001596950087 -1153.29333425986 -0.000186661321 -1153.29334295341 -0.000008693544 -1153.29316424720 0.000178706210 -1153.29316431588 -0.000000068688 -1153.29316511814 -0.000000802255 -1153.29316568323 -0.000000565094 -1153.29316574009 -0.000000056853 -1153.29316574580 -0.000000005717 -1153.29316574616 -0.000000000359 -1153.29316574618 -0.000000000020 -1153.29316574618 -0.000000000003 -1153.29316575 19 1.150735322325e+03 -5.413149921346e+03 1.756589358733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04899996e+00 -3.87844535e+00 5.95203906e-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 26 27 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001938784 -0.083487429 0.028569558 -0.056878269 0.128560135 0.091707598 0.055376006 0.018433560 -0.149869285 0.041778828 -0.032271360 0.029158269 0.012992107 0.013606095 0.000192674 -0.004488103 -0.006803541 0.014433885 0.005942309 0.003457455 -0.012653519 -0.026344848 -0.030253015 -0.000953684 -0.005547477 0.001478510 0.010379173 0.003833965 -0.007621316 -0.008757677 -0.030570305 -0.033308254 -0.000394473 0.000000354 0.013794158 0.013007934 0.012967471 0.000678748 -0.012893563 -0.011144422 0.046096476 0.008522621 -0.008578462 -0.014512232 0.027954348 0.010059432 0.009427885 -0.027630934 0.005559090 -0.016246425 -0.003727670 0.001375817 0.006491127 0.002238653 0.004595785 0.004012572 -0.004218900 -0.003971360 0.001567869 -0.001318310 -0.004408660 -0.000709402 0.003704527 -0.000678874 -0.004298835 -0.003995694 -0.003551864 -0.001866176 0.001625808 -0.001861347 -0.003432677 -0.001776114 -0.001102953 -0.006044596 0.005269939 0.004182766 -0.000474090 -0.007061764 0.002401799 -0.006275242 -0.001513400 0.149869285 0.030631699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.37575454905 -1153.37579243516 -0.000037886116 -1153.37578747860 0.000004956561 -1153.37579306457 -0.000005585965 -1153.37579312580 -0.000000061232 -1153.37579317960 -0.000000053803 -1153.37579318749 -0.000000007892 -1153.37579318787 -0.000000000382 -1153.37579318788 -0.000000000005 -1153.37579318790 -0.000000000015 -1153.37579319 10 1.148836406452e+03 -5.269898659011e+03 1.686623579207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.309200 -18.766149 -18.762135 -14.038946 -14.033321 -14.014468 -14.014235 -10.015803 -9.978633 -9.961131 -9.960774 -9.950660 -9.933643 -9.931117 -9.924980 -9.924353 -9.923440 -7.899151 -5.918771 -5.917899 -5.916243 -0.980348 -0.930116 -0.881897 -0.867061 -0.836327 -0.827263 -0.793395 -0.719129 -0.703778 -0.701259 -0.640262 -0.610751 -0.594560 -0.583324 -0.555330 -0.512501 -0.501920 -0.497480 -0.491349 -0.461533 -0.445504 -0.438691 -0.419936 -0.413589 -0.402149 -0.399108 -0.391921 -0.385240 -0.376907 -0.369055 -0.365195 -0.327471 -0.308298 -0.301443 -0.291526 -0.274829 -0.254554 -0.248714 -0.247587 -0.240081 -0.236467 -0.216813 -0.207997 -0.199291 -0.093143 -0.082198 -0.066483 -0.055576 -0.050668 -0.012786 0.010211 0.022086 0.041773 0.068487 0.084782 0.085545 0.089061 0.094937 0.115117 0.118978 0.120937 0.141556 0.145794 0.151042 0.160164 0.166458 0.196508 0.204209 0.214940 0.232069 0.235953 0.244527 0.252400 0.261418 0.267192 0.286985 0.293076 0.303036 0.314056 0.317054 0.322178 0.325800 0.330981 0.338794 0.343578 0.356578 0.367046 0.374987 0.379029 0.380484 0.386615 0.387268 0.394536 0.402641 0.406444 0.417816 0.423109 0.429533 0.442668 0.453369 0.457864 0.474239 0.488803 0.501095 0.520053 0.531702 0.543953 0.568689 0.570680 0.592023 0.603626 0.605951 0.610312 0.624117 0.638955 0.641241 0.656320 0.659573 0.670649 0.706698 0.726308 0.750544 0.762160 0.775217 0.784830 0.794200 0.807326 0.811540 0.828594 0.873285 0.875192 0.885744 0.887831 0.903364 0.929436 0.951419 0.958136 0.981486 1.019059 1.027485 1.044263 1.087883 1.103664 1.121432 1.182667 1.186747 1.201907 1.233790 1.326222 1.345169 1.376298 1.413219 1.440195 1.453356 1.474852 1.593013 5.061877 5.092030 5.142421 7.392008 22.256979 22.333284 22.415353 22.507427 22.517571 22.555789 22.610216 22.649330 22.689266 22.757679 31.449330 31.468508 31.515838 31.525247 41.436699 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9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 0.74104 1.22736 0.97800 1.00479 1.14653 0.57964 1.79688 1.79714 1.79611 0.20953 0.20899 0.20824 0.69416 0.70190 0.69865 0.47519 0.44455 0.29891 1.13286 0.85889 0.97949 1.01319 1.20133 1.01791 1.04608 0.48924 0.38739 0.41677 1.13288 0.85886 0.98323 1.01590 1.16529 1.20476 0.88806 0.45286 0.47575 0.31441 1.15939 0.83088 0.82735 0.82995 1.04304 1.01202 0.98144 0.33343 0.28400 0.30632 1.15903 0.83141 0.81176 0.75859 1.00820 1.08997 1.05809 0.26357 0.37886 0.32838 1.15976 0.83034 0.89009 0.73170 0.89923 0.97294 1.05354 0.03341 0.19454 0.29146 1.15973 0.83033 0.88808 0.73779 1.06194 0.91005 0.96193 0.29310 0.09709 0.12378 1.17438 0.81397 0.74598 0.56709 0.81514 0.85504 0.92677 0.04110 0.09806 0.05504 1.17440 0.81406 0.75658 0.54005 0.87045 0.85612 0.88377 -0.00960 0.16597 0.17276 1.17441 0.81403 0.76107 0.52488 0.92053 0.81554 0.87091 0.07728 0.05164 0.13457 1.17447 0.81412 0.77367 0.30597 0.84146 0.81560 0.89061 -0.05185 0.02703 -0.10824 1.17431 0.81417 0.74536 0.53894 0.90575 0.85349 0.87521 0.19484 0.15581 0.13292 1.17431 0.81416 0.74491 0.54444 0.87973 0.87234 0.88379 0.09263 0.23834 0.16547 1.17442 0.81441 0.78712 0.22232 0.84436 0.83440 0.85694 0.07718 0.06625 0.19000 1.17448 0.81419 0.77629 0.47512 0.87391 0.81031 0.88181 0.15308 0.13760 0.16401 1.17447 0.81417 0.77605 0.46966 0.85180 0.81999 0.89707 0.14554 0.13232 0.16872 1.17434 0.81428 0.75539 0.47221 0.88337 0.87762 0.87210 0.10062 0.19344 0.02957 0.50693 0.20861 0.50552 0.20923 0.47676 0.15903 0.51340 0.25509 0.51370 0.25623 0.49391 0.19099 0.49396 0.19094 0.51508 0.23541 0.51573 0.24042 0.51080 0.25231 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 26 27 S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.992365 -0.543155 -0.491996 -0.607817 -0.687849 -0.057022 -0.063830 -0.092571 -0.224556 -0.144850 0.517162 -0.390802 -0.410129 0.132594 -0.260789 -0.249788 -0.172937 0.284454 0.285248 0.364217 0.231513 0.230075 0.315104 0.315107 0.249514 0.243848 0.236888 0.00000 -1.49706224e+00 -3.02444653e+00 -1.92227367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8052 -7.6874 -0.4886 8.5915 -70.2003 -111.4911 -105.6120 3.0309 1.3339 8.6156 25.5675 -15.7233 -9.8443 3.0309 1.3339 8.6156 -102.6522 -81.4992 -31.1996 0.8566 -106.8964 -2.3846 -15.7686 -23.0667 -25.9607 -10.4012 -3367.3308 -1647.9207 -671.7762 260.8319 -253.3670 123.9992 -95.6504 -258.5442 -71.6609 -759.3074 -809.8725 -356.5519 25.3728 -27.1551 51.2589 0 -1153.3757932 7.16E-9 4.938E-5 19.008838,-11.6898752,-7.3189628,2.2534041,0.9917071,6.4054939 C01 [X(C10H10N4O2S1)] -1.4970622 -3.0244465 -0.1922274 @ -0.000078021 0.000161339 -0.000147562 -0.000014150 -0.000010777 0.000048187 -0.000036524 -0.000055491 0.000089461 0.000039714 -0.000111056 0.000048954 0.000073217 0.000060666 0.000007135 -0.000007680 0.000012861 0.000004728 -0.000018298 0.000031141 -0.000024078 0.000033843 0.000055946 -0.000025911 -0.000106721 -0.000060642 0.000010531 -0.000061741 -0.000061816 0.000002164 -0.000100922 -0.000074225 -0.000022812 0.000076810 0.000071064 0.000026345 0.000081228 0.000049359 -0.000022473 0.000095086 -0.000119839 0.000021264 -0.000012552 -0.000003806 0.000003618 0.000008341 0.000031715 -0.000018949 0.000013396 -0.000024094 -0.000004828 0.000023469 0.000001185 0.000009128 0.000012278 0.000019262 -0.000001399 0.000031061 0.000064410 0.000038653 -0.000010022 -0.000015464 -0.000000042 -0.000005996 0.000001694 -0.000001862 -0.000013837 -0.000012590 -0.000013792 -0.000017556 -0.000003517 -0.000009203 0.000000285 -0.000012332 -0.000008193 -0.000008042 -0.000003245 0.000002540 0.000003334 0.000008253 -0.000011604 240.19759999999985 AuxInfo=1/0/N:17,12,13,9,10,15,16,11,8,14,5,6,7,4,2,3,1/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:27SO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s6;s7;s15s16;s9;s10;s4;s12;s13;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005215 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:17,12,13,9,10,15,16,11,8,14,5,6,7,4,2,3,1/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:27SO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s6;s7;s15s16;s9;s10;s4;s12;s13;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9574.inp" -scrdir="/scratch/" chk=000005215-Freq.chk nprocshared=8 mem=21GB #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 000005215 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000344 0.000095 0.037021 0.014688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.312357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.0628951789 198 460 198 65 65 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 27 27 27 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 0 0 240.19759999999985 AuxInfo=1/0/N:17,12,13,9,10,15,16,11,8,14,5,6,7,4,2,3,1/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:27SO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s6;s7;s15s16;s9;s10;s4;s12;s13;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627331 0.000000 1.618308 2.828756 0.000000 1.865210 2.669881 2.860943 0.000000 6.041566 6.723500 6.763254 6.822896 0.000000 4.086389 4.927793 4.547791 2.334696 8.339804 0.000000 3.153710 4.612114 3.263460 2.365092 6.538534 2.455824 0.000000 1.857549 2.838280 2.852087 2.961265 4.185128 4.976287 3.457574 0.000000 2.802254 3.071437 4.067417 3.729059 3.727291 5.792546 4.614906 1.406952 0.000000 2.823023 4.111550 3.177472 3.752505 3.728271 5.355210 3.291532 1.406290 2.474966 0.000000 4.652828 5.384305 5.420275 5.489097 1.388879 7.127964 5.352794 2.796250 2.460401 2.462063 0.000000 4.112371 4.458598 5.208122 4.954889 2.445528 6.822068 5.439026 2.413385 1.404621 2.843420 1.429397 0.000000 4.124968 5.225674 4.547532 4.972575 2.445919 6.457336 4.377421 2.410924 2.840418 1.404079 1.429829 2.466424 0.000000 2.887040 4.001305 3.370800 1.383939 7.159823 1.377013 1.374093 3.668539 4.619071 4.005517 5.902209 5.655067 5.168536 0.000000 5.188918 6.201125 5.423898 3.563994 8.900031 1.361301 2.788521 5.890015 6.787101 5.995505 7.781895 7.678068 6.992200 2.320058 0.000000 4.502927 5.956056 4.414989 3.582415 7.288897 2.783985 1.361772 4.709035 5.842737 4.300219 6.243268 6.516689 5.185390 2.315893 2.406405 0.000000 5.418070 6.697530 5.421246 4.107836 8.472168 2.435597 2.437643 5.837482 6.867881 5.606314 7.442373 7.600043 6.488371 2.724583 1.414989 1.413620 0.000000 2.905922 2.582307 4.354348 3.730579 4.626277 5.883281 5.128615 2.175126 1.094559 3.456992 3.461619 2.184991 3.934422 4.842476 7.013045 6.412601 7.302358 0.000000 2.936945 4.447091 2.770466 3.751714 4.628942 5.076820 2.787466 2.170639 3.454079 1.093157 3.464058 3.936076 2.187292 3.736448 5.575704 3.665860 5.039458 4.341288 0.000000 2.438539 2.621076 3.482779 1.027379 7.573457 2.490056 3.287543 3.715657 4.246101 4.677236 6.246610 5.533090 5.869440 2.077974 3.843549 4.390352 4.672250 3.984684 4.739163 0.000000 4.969362 5.036374 6.165492 5.740041 2.688391 7.603433 6.415939 3.410663 2.167591 3.939273 2.191402 1.095870 3.460611 6.518418 8.497845 7.487978 8.502354 2.518116 5.031926 6.193085 0.000000 4.989270 6.208105 5.160018 5.766974 2.686871 7.015604 4.764532 3.408458 3.936323 2.166836 2.190593 3.459824 1.095916 5.758073 7.373626 5.335196 6.673059 5.030299 2.522573 6.719068 4.367511 0.000000 6.618916 7.101876 7.478438 7.378383 1.016071 8.950022 7.315410 4.788166 4.055579 4.557168 2.100754 2.659285 3.372258 7.815532 9.569575 8.107920 9.234102 4.787812 5.524142 8.042075 2.468227 3.700459 0.000000 6.624065 7.461807 7.166857 7.386996 1.016078 8.757405 6.793898 4.786900 4.555381 4.055138 2.100454 3.371655 2.659085 7.574190 9.191434 7.398619 8.614900 5.521280 4.790116 8.209065 3.701908 2.465925 1.742942 0.000000 6.131835 7.003946 6.394015 4.418569 9.883698 2.086567 3.883500 6.904909 7.730103 7.070346 8.787071 8.630458 8.048718 3.301629 1.095707 3.420468 2.196534 7.876181 6.670554 4.503473 9.398631 8.433315 10.517569 10.187367 0.000000 5.057871 6.610626 4.786191 4.448367 7.106047 3.879146 2.087676 5.003836 6.180866 4.288935 6.178289 6.684542 4.995481 3.298261 3.418944 1.095793 2.192238 6.891635 3.540088 5.335639 7.691991 4.920713 7.992718 7.067655 4.360751 0.000000 6.475949 7.783333 6.384028 5.199905 9.175127 3.423997 3.424825 6.819492 7.854796 6.462032 8.234305 8.501533 7.240952 3.816671 2.195708 2.193611 1.092097 8.335376 5.842174 5.746409 9.403453 7.297296 9.957583 9.227604 2.562802 2.555294 0.000000 C10H10N4O2S 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 0 0 240.19759999999985 AuxInfo=1/0/N:17,12,13,9,10,15,16,11,8,14,5,6,7,4,2,3,1/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1/rA:27SO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s6;s7;s15s16;s9;s10;s4;s12;s13;s5;s5;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6549371 0.2718367 0.2210629 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= 8001 NPrTT= 40856 LenC2= 7099 LenP2D= 22979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.23D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1152.77935889490 -1152.29396440705 0.485394487843 -1152.92115264714 -0.627188240082 -1153.02579876532 -0.104646118189 -1153.29253735751 -0.266738592182 -1153.32774259181 -0.035205234301 -1153.36992163782 -0.042179046009 -1153.37503692349 -0.005115285674 -1153.37562640659 -0.000589483102 -1153.37574529770 -0.000118891108 -1153.37575110429 -0.000005806593 -1153.37575384423 -0.000002739936 -1153.37575066720 0.000003177028 -1153.37575049094 0.000000176267 -1153.37575078030 -0.000000289362 -1153.37575105243 -0.000000272131 -1153.37575117758 -0.000000125146 -1153.37575118394 -0.000000006360 -1153.37575118413 -0.000000000191 -1153.37575118420 -0.000000000078 -1153.37575118418 0.000000000020 -1153.37575118 21 1.148836579697e+03 -5.269898550152e+03 1.686623324092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 2818572288 MDV= 2624358426 LenX= 2624358426 LenY= 2624318781 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022950. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 4.84D+02 1.15D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 1.73D+02 2.57D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 9.60D-01 1.32D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 5.99D-04 2.82D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.96D-07 3.83D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 2.43D-11 4.27D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 4.59D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.995 -4.578 173.676 -7.105 -21.606 119.496 392.924 -17.320 384.508 -24.656 -81.636 294.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187S 2017-04-14T06:05:07.000+02:00 -88.30921 -18.76615 -18.76214 -14.03896 -14.03332 -14.01446 -14.01421 -10.01580 -9.97864 -9.96112 -9.96078 -9.95066 -9.93365 -9.93112 -9.92498 -9.92435 -9.92345 -7.89916 -5.91878 -5.91791 -5.91625 -0.98035 -0.93010 -0.88190 -0.86706 -0.83632 -0.82727 -0.79339 -0.71914 -0.70378 -0.70126 -0.64027 -0.61075 -0.59456 -0.58333 -0.55533 -0.51249 -0.50192 -0.49748 -0.49135 -0.46153 -0.44551 -0.43869 -0.41994 -0.41359 -0.40215 -0.39911 -0.39192 -0.38524 -0.37691 -0.36906 -0.36520 -0.32747 -0.30831 -0.30144 -0.29152 -0.27482 -0.25455 -0.24872 -0.24759 -0.24008 -0.23647 -0.21682 -0.20799 -0.19929 -0.09315 -0.08220 -0.06648 -0.05558 -0.05067 -0.01279 0.01020 0.02209 0.04177 0.06848 0.08478 0.08554 0.08906 0.09493 0.11512 0.11897 0.12093 0.14155 0.14579 0.15103 0.16014 0.16645 0.19651 0.20417 0.21489 0.23205 0.23595 0.24441 0.25236 0.26140 0.26711 0.28697 0.29307 0.30303 0.31403 0.31706 0.32216 0.32578 0.33097 0.33877 0.34355 0.35658 0.36701 0.37499 0.37901 0.38050 0.38664 0.38727 0.39455 0.40264 0.40643 0.41779 0.42314 0.42953 0.44268 0.45335 0.45785 0.47423 0.48880 0.50111 0.52004 0.53172 0.54392 0.56870 0.57068 0.59205 0.60365 0.60596 0.61031 0.62410 0.63897 0.64122 0.65632 0.65961 0.67065 0.70672 0.72631 0.75057 0.76215 0.77522 0.78483 0.79420 0.80732 0.81156 0.82859 0.87331 0.87519 0.88572 0.88782 0.90335 0.92944 0.95141 0.95812 0.98143 1.01903 1.02746 1.04420 1.08783 1.10366 1.12139 1.18265 1.18673 1.20188 1.23379 1.32620 1.34514 1.37627 1.41319 1.44015 1.45334 1.47481 1.59296 5.06188 5.09203 5.14239 7.39198 22.25698 22.33329 22.41536 22.50743 22.51757 22.55579 22.61021 22.64933 22.68926 22.75768 31.44933 31.46851 31.51585 31.52525 41.43669 41.45628 191.63323 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 26 27 S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.992225 -0.543131 -0.491974 -0.607752 -0.687814 -0.056864 -0.063566 -0.092410 -0.224441 -0.145066 0.517085 -0.390858 -0.410044 0.132244 -0.260962 -0.249844 -0.172788 0.284424 0.285283 0.364213 0.231521 0.230070 0.315098 0.315107 0.249524 0.243835 0.236886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N N C C C C C C C C C C 0.992225 -0.543131 -0.491974 -0.243539 -0.057609 -0.056864 -0.063566 -0.092410 0.059982 0.140217 0.517085 -0.159337 -0.179975 0.132244 -0.011438 -0.006009 0.064097 0.00000 1.39312402e+00 -2.98079580e+00 -7.73966553e-01 2.27994654e+02 -4.57836337e+00 1.73675839e+02 -7.10450083e+00 -2.16056139e+01 1.19496470e+02 -11.7205 -10.9531 -0.0017 -0.0009 -0.0005 3.1041 21.4303 41.5920 59.2647 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 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|A|A|A|A|A|A 20.9383 41.5435 59.2539 74.6249 95.5319 136.0199 158.0993 181.8007 221.9537 236.0319 248.2868 299.9626 324.8819 399.5701 403.5033 409.9874 411.7664 413.3621 429.6546 442.6327 512.4752 519.3224 533.7708 598.6754 611.8391 618.2205 622.2199 702.1438 720.0782 788.8557 801.3910 804.3634 810.0799 817.1303 833.3451 861.2495 945.5370 947.0441 953.9747 956.9504 965.3487 974.1957 980.9346 1023.0358 1050.6099 1054.9156 1075.2229 1133.0904 1174.3894 1185.7824 1265.0939 1300.7048 1303.4312 1322.9639 1360.3853 1400.8852 1406.2034 1435.3095 1443.2857 1489.3034 1518.3835 1551.4048 1586.2786 1613.2395 1649.3331 3135.5654 3137.5660 3138.0595 3140.2619 3165.3227 3181.5249 3189.0595 3512.7141 3562.1929 3701.3133 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