Gaussian 09 GINC-KIMIK2029 CBGUSER 000232621 EM64L-G09RevD.01 20-Dec-2017 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 220.1615999999999 0 1 AuxInfo=1/0/N:15,9,13,14,10,11,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s8;s8;s7;s10s12;s11s12;s9;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15490.inp" -scrdir="/scratch/" chk=000232621.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 000232621 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 2 2 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 (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 1 1 1 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 6 8 7 7 9 16 12 10 11 15 17 18 13 19 14 20 13 14 21 22 23 24 25 1.4468 1.4467 1.7181 1.7492 1.2186 1.2188 1.4862 1.031 1.4911 1.396 1.3967 1.5264 1.1156 1.114 1.3992 1.0968 1.3982 1.098 1.4002 1.4008 1.0959 1.0958 1.1039 1.0949 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 9 4 4 5 1 1 10 6 6 6 15 15 17 8 8 13 8 8 14 7 7 13 10 10 12 11 11 12 9 9 9 23 23 24 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 6 8 6 8 8 9 16 16 5 12 12 10 11 11 15 17 18 17 18 18 13 19 19 14 20 20 13 14 14 12 21 21 12 22 22 23 24 25 24 25 25 121.056 110.0104 107.816 105.0894 109.002 102.2784 118.3131 115.7698 111.5987 125.2561 117.3835 117.3603 119.6122 119.4303 120.9562 113.7757 107.3871 108.8126 110.2351 110.0509 106.2746 119.8517 120.559 119.5861 119.8916 120.3791 119.7243 119.1208 119.0923 121.7867 118.7667 121.0328 120.2005 118.7423 121.0816 120.1759 111.4065 112.5873 111.2266 107.3716 106.6836 107.2624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 1 16 16 16 4 4 5 5 1 1 11 11 1 1 10 10 6 6 6 17 17 17 18 18 18 8 8 19 19 8 8 20 20 7 7 14 14 7 7 13 13 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 16 9 16 9 16 10 11 10 11 10 11 15 17 18 15 17 18 13 14 13 14 13 19 13 19 14 20 14 20 23 24 25 23 24 25 23 24 25 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 22 -15.118 121.2998 -146.9397 -10.522 99.2441 -124.3382 -163.1364 16.4639 -29.9982 149.6021 80.9009 -99.4988 71.1759 -166.5483 -51.9088 -66.933 55.3428 169.9824 0.2951 -179.5772 -179.5778 0.5499 -179.711 0.9454 0.695 -178.6486 179.7221 -1.0975 -0.6831 178.4973 -64.3595 56.3321 176.7545 174.9491 -64.3593 56.0631 58.0459 178.7374 -60.8402 -0.1502 179.9557 179.1999 -0.6943 0.1265 179.9886 -179.0593 0.8028 179.7236 -0.3814 -0.4077 179.4873 -179.7117 0.4249 0.4195 -179.4439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 6555 NPrTT= 33240 LenC2= 5843 LenP2D= 19213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.56D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00322 0.00377 0.00487 0.00627 0.01609 0.01720 0.01803 0.02072 0.02093 0.02102 0.02111 0.02123 0.02188 0.02259 0.04498 0.04910 0.05580 0.05663 0.09521 0.09698 0.09788 0.09916 0.10478 0.12310 0.13006 0.13479 0.15499 0.15827 0.15896 0.15973 0.16008 0.16052 0.16460 0.17039 0.17562 0.19355 0.22006 0.22859 0.22999 0.23839 0.24628 0.25004 0.25019 0.25137 0.27109 0.29866 0.32173 0.32479 0.32771 0.33609 0.33819 0.34002 0.34066 0.34150 0.34180 0.34254 0.34441 0.41229 0.41901 0.42302 0.45329 0.45594 0.46007 0.46143 0.47730 0.91030 0.95956 0.96874 RFO step: Lambda=-9.75481042D-09. 1 2 3 0.00465879 0.00001528 0.00000000 0.00000847 0.00000017 0.00000017 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 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 3.07885 3.08466 3.57014 3.57485 2.43666 2.43674 2.82339 1.96742 2.81609 2.65341 2.65434 2.91144 2.09307 2.08781 2.66534 2.06833 2.66359 2.06745 2.66772 2.66964 2.06504 2.06497 2.08722 2.09026 2.08838 2.14526 1.85687 1.87264 1.92422 1.86326 1.76403 1.96058 1.80249 1.95816 2.17161 2.05587 2.05570 2.05438 2.06239 2.16595 2.01826 1.82611 1.86852 1.94378 1.92838 1.87023 2.05864 2.09936 2.12482 2.05820 2.10378 2.12097 2.06970 2.06891 2.14453 2.06916 2.12584 2.08819 2.06977 2.12589 2.08752 1.93408 1.94622 1.92433 1.89259 1.88193 1.88267 0.47129 2.58486 -1.89217 0.22140 2.42466 -1.74496 -2.62929 0.48059 -0.29962 2.81026 1.71261 -1.46070 1.31027 -2.82812 -0.84692 -0.71135 1.43345 -2.86854 -0.00616 -3.13847 3.13707 0.00476 3.12027 0.00696 0.01244 -3.10087 -3.11986 -0.00117 -0.01217 3.10651 -1.11537 0.99469 3.08562 3.08653 -1.08659 1.00434 1.01011 3.12017 -1.07208 -0.00028 -3.13913 3.11259 -0.02625 -0.00023 3.14042 -3.11868 0.02197 3.13942 -0.00486 -0.01188 3.12703 -3.13915 0.00336 0.01215 -3.12853 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 0.00039 0.00017 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00032 -0.00063 0.00034 0.00102 -0.00015 -0.00026 -0.00047 0.00009 -0.00017 -0.00003 0.00003 0.00001 -0.00011 0.00006 0.00004 0.00012 0.00000 -0.00018 -0.00001 0.00007 -0.00002 -0.00002 -0.00004 0.00007 -0.00003 0.00008 -0.00005 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00007 0.00011 -0.00010 -0.00011 -0.00003 0.00005 0.00550 0.00511 0.00565 0.00525 0.00556 0.00517 0.00289 0.00261 0.00262 0.00234 0.00358 0.00330 -0.00050 -0.00043 -0.00053 -0.00019 -0.00013 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00033 -0.00031 -0.00003 -0.00001 0.00026 0.00046 -0.00004 0.00015 0.00079 0.00078 0.00085 0.00071 0.00070 0.00077 0.00069 0.00068 0.00075 0.00005 0.00000 0.00002 -0.00003 0.00009 0.00013 -0.00010 -0.00007 0.00000 0.00006 0.00000 0.00006 -0.00008 -0.00011 -0.00008 -0.00011 -0.00004 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00010 0.00000 0.00007 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00016 0.00000 0.00004 0.00011 0.00004 0.00001 -0.00005 0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00010 0.00002 0.00005 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00001 0.00002 0.00027 0.00032 0.00040 0.00045 0.00031 0.00037 0.00042 0.00047 0.00027 0.00032 0.00041 0.00046 -0.00021 -0.00024 -0.00025 -0.00032 -0.00035 -0.00036 0.00011 0.00011 0.00011 0.00011 0.00004 -0.00001 -0.00002 -0.00007 0.00002 -0.00003 0.00007 0.00003 0.00029 0.00024 0.00024 0.00040 0.00035 0.00035 0.00032 0.00027 0.00027 -0.00005 0.00005 0.00000 0.00010 -0.00005 -0.00006 -0.00001 -0.00001 0.00007 -0.00002 0.00007 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00014 0.00001 0.00034 0.00012 0.00000 0.00000 0.00010 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00048 -0.00064 0.00038 0.00112 -0.00011 -0.00024 -0.00052 0.00019 -0.00016 -0.00004 0.00002 0.00002 -0.00013 0.00009 0.00003 0.00009 -0.00010 -0.00016 0.00004 0.00011 0.00000 -0.00002 -0.00007 0.00008 -0.00003 0.00009 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00011 0.00006 -0.00008 -0.00013 -0.00003 0.00007 0.00577 0.00543 0.00605 0.00571 0.00587 0.00553 0.00331 0.00308 0.00289 0.00266 0.00399 0.00376 -0.00071 -0.00067 -0.00078 -0.00051 -0.00048 -0.00059 0.00011 0.00011 0.00007 0.00008 -0.00030 -0.00032 -0.00005 -0.00007 0.00028 0.00043 0.00003 0.00018 0.00107 0.00102 0.00109 0.00111 0.00105 0.00112 0.00101 0.00095 0.00103 0.00000 0.00004 0.00002 0.00006 0.00004 0.00007 -0.00011 -0.00008 0.00007 0.00003 0.00007 0.00003 -0.00010 -0.00012 -0.00009 -0.00012 3.07870 3.08467 3.57048 3.57497 2.43666 2.43674 2.82349 1.96746 2.81611 2.65339 2.65434 2.91142 2.09308 2.08780 2.66536 2.06834 2.66358 2.06743 2.66771 2.66967 2.06504 2.06496 2.08724 2.09024 2.08837 2.14478 1.85623 1.87302 1.92534 1.86316 1.76378 1.96006 1.80268 1.95800 2.17157 2.05589 2.05572 2.05425 2.06248 2.16598 2.01835 1.82601 1.86836 1.94382 1.92848 1.87023 2.05863 2.09929 2.12491 2.05817 2.10387 2.12091 2.06970 2.06891 2.14453 2.06916 2.12583 2.08819 2.06978 2.12590 2.08751 1.93419 1.94628 1.92425 1.89245 1.88190 1.88274 0.47706 2.59029 -1.88612 0.22710 2.43054 -1.73942 -2.62598 0.48367 -0.29673 2.81292 1.71659 -1.45695 1.30957 -2.82879 -0.84770 -0.71186 1.43297 -2.86912 -0.00605 -3.13836 3.13714 0.00483 3.11997 0.00664 0.01239 -3.10094 -3.11958 -0.00074 -0.01215 3.10669 -1.11430 0.99571 3.08671 3.08764 -1.08554 1.00546 1.01112 3.12112 -1.07106 -0.00028 -3.13908 3.11261 -0.02619 -0.00019 3.14049 -3.11879 0.02189 3.13949 -0.00483 -0.01181 3.12706 -3.13925 0.00324 0.01205 -3.12865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.015567 0.004657 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.173058e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 6 8 7 7 9 16 12 10 11 15 17 18 13 19 14 20 13 14 21 22 23 24 25 1.6293 1.6323 1.8892 1.8917 1.2894 1.2895 1.4941 1.0411 1.4902 1.4041 1.4046 1.5407 1.1076 1.1048 1.4104 1.0945 1.4095 1.094 1.4117 1.4127 1.0928 1.0927 1.1045 1.1061 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 9 4 4 5 1 1 10 6 6 6 15 15 17 8 8 13 8 8 14 7 7 13 10 10 12 11 11 12 9 9 9 23 23 24 1 1 1 1 1 1 6 6 6 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 1 16 16 16 4 4 5 5 1 1 11 11 1 1 10 10 6 6 6 17 17 17 18 18 18 8 8 19 19 8 8 20 20 7 7 14 14 7 7 13 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 9 16 9 16 9 16 10 11 10 11 10 11 15 17 18 15 17 18 13 14 13 14 13 19 13 19 14 20 14 20 23 24 25 23 24 25 23 24 25 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 27.0032 148.1015 -108.4132 12.6851 138.923 -99.9787 -150.647 27.5359 -17.1669 161.0159 98.1251 -83.692 75.073 -162.0393 -48.5249 -40.7572 82.1305 -164.3551 -0.3531 -179.8213 179.7408 0.2726 178.7781 0.3986 0.7128 -177.6668 -178.7547 -0.0671 -0.6975 177.99 -63.9059 56.9914 176.7933 176.8453 -62.2573 57.5445 57.875 178.7724 -61.4258 -0.0162 -179.8587 178.3383 -1.5042 -0.0133 179.9329 -178.6872 1.259 179.8757 -0.2783 -0.6805 179.1655 -179.86 0.1925 0.6959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 220.1615999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s8;s8;s7;s10s12;s11s12;s9;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446849 0.000000 1.446720 2.519130 0.000000 6.657980 7.422091 7.078308 0.000000 6.656308 7.025728 7.430690 2.164520 0.000000 1.718072 2.597379 2.517714 7.171743 7.247783 0.000000 6.008278 6.596097 6.625822 1.218647 1.218764 6.585879 0.000000 1.749192 2.588766 2.607796 4.939716 4.939159 2.699935 4.259104 0.000000 2.753662 2.939525 3.816304 7.950587 7.694928 1.486199 7.226240 3.628145 0.000000 2.724303 3.856742 2.989489 4.134366 4.727385 3.392851 3.772582 1.396031 4.552301 0.000000 2.722383 2.906398 3.830056 4.726960 4.132724 3.580066 3.771706 1.396704 4.042037 2.430148 0.000000 4.517155 5.146967 5.174692 2.319533 2.319346 5.160461 1.491148 2.767970 5.868912 2.409145 2.408556 0.000000 4.027277 4.993064 4.364270 2.736718 3.575396 4.616015 2.493244 2.418927 5.614022 1.399195 2.811013 1.400203 0.000000 4.025454 4.295671 4.981385 3.575820 2.736076 4.755865 2.493418 2.419162 5.205445 2.811699 1.398232 1.400833 2.447310 0.000000 3.373598 3.068328 4.247078 9.290633 8.930308 2.523459 8.514738 4.664722 1.526402 5.713649 5.037252 7.115617 6.876629 6.321213 0.000000 2.356900 3.332411 2.594123 7.763396 8.053471 1.031013 7.299048 3.466502 2.097584 3.887547 4.510867 5.892587 5.157136 5.644719 2.824307 0.000000 3.673386 4.037997 4.603888 8.234791 8.075535 2.108154 7.588095 4.350430 1.115618 5.062793 4.781052 6.321116 6.024132 5.787362 2.180016 2.393258 0.000000 2.917033 2.849083 4.232650 7.447150 6.935351 2.125490 6.608307 3.366516 1.114042 4.438057 3.395638 5.314755 5.319386 4.479893 2.176471 2.995400 1.783895 0.000000 2.876394 4.211813 2.645636 4.803350 5.695721 3.392806 4.653456 2.170015 4.753362 1.096834 3.424746 3.404923 2.162460 3.908441 5.842523 3.594146 5.192148 4.889254 0.000000 2.870003 2.502537 4.145959 5.697476 4.804602 3.718191 4.655135 2.169663 3.843049 3.424466 1.097981 3.406542 3.908867 2.164031 4.599354 4.714902 4.691608 3.057421 4.330448 0.000000 4.901280 5.976080 5.014952 2.429050 3.908281 5.386883 2.700639 3.419377 6.467952 2.177065 3.906780 2.169148 1.095863 3.435540 7.762526 5.784917 6.777954 6.260595 2.505754 5.004612 0.000000 4.898962 4.924540 5.946478 3.907814 2.427759 5.598607 2.700205 3.419845 5.832479 3.907371 2.176638 2.169381 3.435187 1.095777 6.876869 6.541744 6.403119 4.963984 5.004084 2.508425 4.331655 0.000000 3.084874 2.369344 3.964599 9.264977 8.803683 2.844206 8.431483 4.473926 2.185972 5.652550 4.759913 7.006722 6.834310 6.110642 1.103896 3.276502 3.107286 2.520898 5.844312 4.191083 7.777778 6.627257 0.000000 3.754557 3.664468 4.284849 9.900627 9.728378 2.798221 9.213938 5.224082 2.193767 6.123481 5.814310 7.786220 7.374417 7.117341 1.094923 2.689859 2.577576 3.107476 6.058633 5.486499 8.177097 7.764080 1.771776 0.000000 4.363486 3.902263 5.324560 9.945419 9.421417 3.468689 9.112757 5.501835 2.177887 6.594972 5.676638 7.776239 7.669322 6.889289 1.096204 3.795372 2.505546 2.532076 6.804964 5.119047 8.579724 7.315855 1.764952 1.764332 0.000000 1.3681364 0.2515468 0.2379067 -14.23921 -14.03223 -9.99330 -9.97290 -9.96055 -9.96031 -9.95923 -9.95895 -9.95567 -9.89150 -7.95145 -5.97143 -5.96853 -5.96666 -1.19091 -1.11246 -1.02149 -0.98932 -0.86645 -0.85071 -0.78515 -0.73499 -0.71499 -0.68706 -0.62169 -0.60742 -0.58531 -0.55858 -0.54112 -0.52015 -0.51307 -0.48078 -0.47775 -0.45580 -0.44881 -0.44119 -0.42700 -0.41378 -0.41279 -0.40110 -0.38690 -0.38220 -0.35578 -0.34288 -0.32694 -0.30407 -0.29599 -0.29474 -0.28504 -0.27999 -0.27734 -0.27682 -0.27528 -0.26004 -0.23161 -0.14405 -0.08631 -0.07747 -0.01517 0.02375 0.03857 0.04546 0.05695 0.06735 0.07856 0.09574 0.10713 0.10868 0.11847 0.12019 0.13617 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2.580020 3.114851 5.924025 6.151316 8.232893 8.395177 1.793379 0.000000 4.423638 4.238048 4.984285 10.907683 10.621135 3.504494 10.119786 6.085601 2.184930 7.053865 6.562766 8.678663 8.331603 7.919339 1.105125 3.738721 2.530900 2.540783 6.977279 6.083529 9.180751 8.519292 1.785664 1.787449 0.000000 1.4626144 0.2235445 0.2128580 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= 173 173 173 173 173 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 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 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 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= 6555 NPrTT= 33240 LenC2= 5732 LenP2D= 18660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.35265889180 -1117.46053001552 -0.107871123724 -1114.94277483898 2.517755176536 -1117.75817263623 -2.815397797243 -1117.97198578317 -0.213813146944 -1117.99950706066 -0.027521277485 -1118.01061209809 -0.011105037433 -1118.01376156575 -0.003149467660 -1118.01475740041 -0.000995834666 -1118.01479906020 -0.000041659782 -1118.01480102711 -0.000001966915 -1118.01480291595 -0.000001888837 -1118.01476822455 0.000034691397 -1118.01476588248 0.000002342073 -1118.01476910685 -0.000003224373 -1118.01476909600 0.000000010856 -1118.01476919100 -0.000000095003 -1118.01476924026 -0.000000049257 -1118.01476924202 -0.000000001761 -1118.01476924212 -0.000000000104 -1118.01476924220 -0.000000000080 -1118.01476924220 0.000000000004 -1118.01476924 22 1.115715746784e+03 -4.911690480763e+03 1.536443898575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48984744e-01 -1.15932713e+00 7.56781463e-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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.063158957 -0.075692351 0.068291082 0.068930971 -0.046670097 -0.166308635 0.042472587 0.162568542 0.081693130 -0.050323917 0.044501213 0.068958866 -0.033414438 -0.050785192 -0.074546012 0.013371398 -0.040305345 0.028090827 0.070980936 0.005294040 0.004635261 -0.047857357 -0.005120061 -0.004999547 -0.008954322 -0.007963380 0.000392600 0.001299906 0.008353687 0.012815761 0.006075596 -0.008488789 -0.011695849 0.005212959 -0.000554539 -0.000657277 -0.005031684 0.005383450 0.007442780 -0.006053075 -0.004722979 -0.007404514 0.007124887 0.001042538 -0.010700438 -0.004827109 0.009390959 -0.004052374 -0.001906697 0.005270280 -0.003281738 0.002642754 0.001974922 0.003341577 0.000836312 -0.000773384 -0.001645888 0.000172105 0.001850144 0.001852565 0.000355437 -0.001197277 -0.001893829 -0.000141421 0.001211243 0.001842435 -0.001753600 0.000309609 0.001106532 0.003196029 0.002264039 0.006854580 0.000750699 -0.007141273 -0.000131895 0.166308635 0.038951841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.09596902419 -1118.09616477962 -0.000195755430 -1118.09611815912 0.000046620500 -1118.09616815106 -0.000049991943 -1118.09617033872 -0.000002187661 -1118.09608231127 0.000088027448 -1118.09608012376 0.000002187517 -1118.09608255340 -0.000002429649 -1118.09608236856 0.000000184841 -1118.09608260291 -0.000000234344 -1118.09608261612 -0.000000013215 -1118.09608261891 -0.000000002789 -1118.09608261902 -0.000000000113 -1118.09608261901 0.000000000018 -1118.09608262 14 1.113823550423e+03 -4.813128622877e+03 1.488823007873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -88.318414 -18.819869 -18.819846 -18.786558 -18.785013 -14.230469 -14.053825 -10.003214 -9.992386 -9.967306 -9.966989 -9.966524 -9.966311 -9.954520 -9.904584 -7.909677 -5.929527 -5.927871 -5.926790 -1.129736 -0.994000 -0.974862 -0.900887 -0.850212 -0.848371 -0.775616 -0.738227 -0.705600 -0.679116 -0.628688 -0.610682 -0.580128 -0.561742 -0.525188 -0.499713 -0.488050 -0.480686 -0.469492 -0.449491 -0.447922 -0.442778 -0.433728 -0.415143 -0.404146 -0.400835 -0.387296 -0.381531 -0.362565 -0.345992 -0.329431 -0.292281 -0.290084 -0.283777 -0.281406 -0.275207 -0.267359 -0.262471 -0.260241 -0.256827 -0.236453 -0.159920 -0.108810 -0.092689 -0.089145 -0.036949 -0.029202 -0.006923 0.036495 0.047561 0.056775 0.085700 0.091588 0.097861 0.116401 0.119251 0.124158 0.134936 0.136431 0.151570 0.153511 0.168665 0.170742 0.189186 0.193715 0.200527 0.218526 0.232075 0.251025 0.255744 0.272338 0.277889 0.286859 0.291383 0.296696 0.303543 0.304456 0.315139 0.328835 0.335755 0.349397 0.353351 0.361759 0.369496 0.376823 0.394997 0.400023 0.411190 0.444171 0.457707 0.474025 0.494417 0.520489 0.524357 0.535048 0.541662 0.567145 0.577490 0.581218 0.596043 0.604922 0.622644 0.654271 0.658018 0.672595 0.676134 0.706883 0.717846 0.736851 0.771675 0.792314 0.794596 0.807047 0.812782 0.831226 0.844929 0.861152 0.870971 0.890218 0.935278 0.957837 0.965931 0.999959 1.007639 1.009805 1.020443 1.061554 1.069577 1.103596 1.164364 1.195582 1.238412 1.289932 1.322746 1.348442 1.397097 1.412050 1.528464 1.542967 1.725131 5.039449 5.083763 5.144302 7.350706 22.216483 22.478440 22.482868 22.521357 22.574841 22.606295 22.658052 22.721354 31.321845 31.407654 41.409582 41.423326 41.430055 41.535405 191.592441 121.098165 29.116357 29.117068 29.118868 29.118850 22.046775 22.048062 15.954921 15.953372 15.954351 15.954696 15.954281 15.954448 15.959268 15.957196 18.406957 17.468948 17.475419 17.476631 2.500948 2.558819 2.819609 2.842963 1.889853 1.638547 1.882939 1.650320 1.997299 1.783883 2.478193 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0.02978 0.17142 0.22583 -0.00638 -0.07834 -0.02671 0.16964 -0.19713 -0.00466 0.54102 -0.40326 0.18315 -0.01204 0.13313 -0.28687 -0.13282 0.16909 0.07563 -0.13503 -0.19321 -0.50165 -0.21642 -0.29803 0.04308 -0.78144 0.15709 0.23694 0.32019 0.68396 0.05100 0.19535 -0.58278 -0.71889 -0.44230 -0.64011 -1.07646 1.89956 0.16970 0.07393 -0.25608 0.43789 -0.38399 -0.28692 0.04400 0.13462 -0.25324 -0.06981 0.20685 -0.00186 -0.02763 -0.11842 -0.13845 -0.01801 -0.02367 -0.09744 -0.05746 0.01114 0.00581 -0.12750 -0.02098 -0.00197 -0.00088 -0.03265 -0.00431 0.00606 -0.00183 0.00078 -0.00412 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74106 1.22733 0.97825 1.00473 1.14568 0.59877 1.79758 1.79610 1.79662 0.20951 0.20925 0.20859 0.70224 0.68791 0.70020 0.52914 0.40930 0.34012 1.13287 0.85889 0.98045 1.02035 1.20931 1.19462 0.85498 0.48924 0.48386 0.30238 1.13288 0.85888 0.98125 1.01096 1.20575 0.95285 1.09814 0.48718 0.34798 0.44874 1.13277 0.85881 0.99290 0.93104 1.27837 0.99664 1.00800 0.39719 0.30386 0.29536 1.13277 0.85881 0.99292 0.93103 1.26643 1.02314 0.99340 0.39067 0.31848 0.28723 1.15983 0.83046 0.86869 0.85028 1.12312 0.87704 0.90095 0.43251 0.24240 0.18304 1.15967 0.83046 0.89551 0.64477 1.00410 0.95339 0.95045 0.17948 0.19774 0.15702 1.17449 0.81386 0.75630 0.57941 0.79110 0.87254 0.89213 -0.06085 0.10477 0.10424 1.17435 0.81431 0.73642 0.62149 0.81513 0.85977 0.94944 0.06250 0.12620 0.21191 1.17438 0.81406 0.75518 0.55674 0.92253 0.83325 0.86019 -0.01814 0.15734 0.16126 1.17438 0.81406 0.75624 0.55035 0.91973 0.83057 0.86409 -0.02229 0.16691 0.14037 1.17443 0.81400 0.77272 0.35894 0.77283 0.88574 0.90500 -0.06706 0.02791 -0.03950 1.17439 0.81405 0.75790 0.56082 0.92431 0.83089 0.85554 0.08226 0.17388 0.15483 1.17439 0.81405 0.75808 0.56052 0.92658 0.82367 0.86074 0.08416 0.16816 0.16000 1.17425 0.81442 0.72701 0.67737 0.86521 0.92532 0.92152 0.11939 0.22575 0.20088 0.49174 0.19903 0.50815 0.24434 0.50693 0.22682 0.50434 0.19901 0.50547 0.20710 0.50439 0.19708 0.50437 0.19751 0.50714 0.24251 0.50924 0.28098 0.50797 0.26516 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 S O O O O N N C C C C C C C C H H H H H H H H H H 0.917629 -0.526951 -0.524613 -0.194934 -0.194883 -0.468318 0.027405 -0.027988 -0.371516 -0.216778 -0.194410 0.394981 -0.328888 -0.330344 -0.651129 0.309235 0.247505 0.266253 0.296657 0.287434 0.298531 0.298124 0.250348 0.209779 0.226869 0.00000 1.04058471e+00 -1.19911193e+00 8.17280629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6449 -3.0478 2.0773 4.5387 -118.2319 -93.9324 -93.8843 -10.6684 6.3973 0.5093 -16.2157 8.0838 8.1319 -10.6684 6.3973 0.5093 137.2066 7.9322 4.5553 -5.3089 -53.3545 23.5656 -15.7918 3.6256 -5.3848 -8.2671 -5770.1832 -745.3799 -468.0787 379.6826 -148.3549 409.3434 -26.1814 -132.3849 -22.0750 -948.8124 -958.4979 -193.6638 -73.4201 -57.9601 143.0099 0 -1118.0960826 9.397E-9 7.742E-6 -12.0559902,6.0101043,6.0458858,-7.9317111,4.7562012,0.378668 C01 [X(C8H10N2O4S1)] 1.0405847 -1.1991119 0.8172806 @ 0.000018292 0.000003838 0.000001691 -0.000005594 0.000012452 0.000015825 -0.000000672 -0.000013025 -0.000011219 -0.000008725 -0.000000682 -0.000003187 -0.000009730 0.000008077 0.000001641 -0.000024190 -0.000010237 0.000008258 0.000004939 0.000001250 0.000003410 -0.000019475 -0.000000857 -0.000005721 0.000028095 -0.000002388 -0.000019814 0.000006758 0.000001323 0.000001908 0.000006835 0.000006424 0.000003474 0.000011030 0.000001193 0.000000428 -0.000000726 -0.000000885 0.000002171 -0.000000647 0.000002777 -0.000000212 -0.000001341 -0.000003369 0.000003984 0.000002639 -0.000006276 0.000000041 -0.000009525 -0.000002424 0.000003817 0.000004283 0.000003760 0.000003605 0.000000953 -0.000002207 0.000002702 -0.000000677 0.000004098 -0.000002213 0.000001189 -0.000002929 0.000001889 0.000001478 0.000004218 0.000000311 0.000003142 0.000000318 0.000000866 -0.000003616 -0.000005755 -0.000005915 -0.000004716 0.000001305 -0.000007740 220.1615999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s8;s8;s7;s10s12;s11s12;s9;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000232621 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:15,9,13,14,10,11,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s8;s8;s7;s10s12;s11s12;s9;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16595.inp" -scrdir="/scratch/" chk=000232621-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 000232621 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 2 2 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 (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| 0.000105 0.000034 0.052021 0.019608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.181864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.3859724535 178 412 178 60 60 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 0 220.1615999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s8;s8;s7;s10s12;s11s12;s9;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629256 0.000000 1.632332 2.865173 0.000000 6.821515 7.664430 7.210775 0.000000 6.822987 7.247571 7.668180 2.281491 0.000000 1.889237 2.821501 2.892826 7.472322 7.403056 0.000000 6.125062 6.784877 6.769102 1.289428 1.289466 6.769230 0.000000 1.891728 2.840004 2.832621 4.967943 4.966979 2.918980 4.233564 0.000000 2.818973 3.001833 3.837236 8.812360 8.504737 1.494075 8.007978 4.144701 0.000000 2.832002 4.063335 3.060545 4.178475 4.807428 3.753299 3.784598 1.404124 5.155889 0.000000 2.839027 3.126212 4.097514 4.807968 4.176960 3.602562 3.784375 1.404614 4.561183 2.481113 0.000000 4.634871 5.346027 5.331427 2.382283 2.382193 5.348962 1.490210 2.743356 6.597189 2.426038 2.426559 0.000000 4.147463 5.199432 4.453381 2.768663 3.649813 4.938867 2.495341 2.411939 6.332692 1.410436 2.853945 1.411699 0.000000 4.151268 4.504248 5.219622 3.650417 2.768041 4.824523 2.495624 2.411243 5.857946 2.853168 1.409511 1.412714 2.480644 0.000000 3.466819 3.580596 3.941658 9.965251 9.825717 2.568634 9.239854 5.155115 1.540670 6.034878 5.782459 7.784394 7.340772 7.133865 0.000000 2.357212 3.585695 2.756439 7.653421 7.870930 1.041114 7.106395 3.366501 2.119280 3.846998 4.299141 5.712545 5.072108 5.422251 2.711610 0.000000 3.738181 3.986538 4.772142 9.117461 8.742607 2.072414 8.307928 4.775137 1.107607 5.731955 5.058103 6.976975 6.792198 6.233420 2.200935 2.547765 0.000000 2.855890 2.457680 4.145944 8.789592 8.235665 2.102696 7.868561 4.081638 1.104821 5.293554 4.216885 6.473385 6.401265 5.543351 2.187656 2.982655 1.780271 0.000000 2.928031 4.359889 2.568254 4.863756 5.792300 3.837969 4.684861 2.172453 5.261039 1.094514 3.459771 3.434020 2.193551 3.946780 5.902134 3.662279 5.888706 5.566064 0.000000 2.944220 2.692658 4.430051 5.790501 4.858407 3.577379 4.681880 2.175199 4.192516 3.461147 1.094045 3.432800 3.947318 2.190013 5.444579 4.457328 4.685202 3.615945 4.343753 0.000000 5.024484 6.176677 5.062610 2.420683 3.969195 5.775248 2.689260 3.420219 7.219975 2.192700 3.946121 2.170966 1.092772 3.457775 8.153062 5.757821 7.657377 7.377716 2.562264 5.039649 0.000000 5.030579 5.134623 6.212820 3.968644 2.419037 5.603831 2.688631 3.419699 6.481586 3.945297 2.191863 2.171436 3.457310 1.092734 7.825736 6.291190 6.775540 6.042849 5.039088 2.557503 4.337780 0.000000 3.124354 3.087382 3.377547 9.891580 9.807771 2.882933 9.184233 4.975185 2.191572 5.839400 5.685781 7.699780 7.199289 7.074333 1.104510 3.039926 3.117181 2.526327 5.646475 5.368975 8.003292 7.806654 0.000000 3.924192 4.402067 4.072492 10.168134 10.237281 2.843451 9.554861 5.542686 2.201563 6.211532 6.335300 8.117503 7.526096 7.627724 1.106118 2.570259 2.580020 3.114852 5.924025 6.151316 8.232893 8.395178 1.793380 0.000000 4.423638 4.238048 4.984285 10.907683 10.621135 3.504495 10.119786 6.085601 2.184930 7.053865 6.562766 8.678663 8.331603 7.919339 1.105125 3.738722 2.530901 2.540783 6.977279 6.083529 9.180751 8.519292 1.785664 1.787449 0.000000 C8H10N2O4S 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 0 220.1615999999999 AuxInfo=1/0/N:15,9,13,14,10,11,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:25SO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s8;s8;s7;s10s12;s11s12;s9;s6;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4626143 0.2235445 0.2128580 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= 6555 NPrTT= 33240 LenC2= 5732 LenP2D= 18660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.36386134298 -1117.38864321442 -0.024781871442 -1103.22476136210 14.163881852315 -1117.27754631205 -14.052784949947 -1117.25653218435 0.021014127703 -1118.05380606050 -0.797273876157 -1118.06797575305 -0.014169692548 -1118.08640832402 -0.018432570964 -1118.09354427742 -0.007135953408 -1118.09495863456 -0.001414357132 -1118.09538941714 -0.000430782588 -1118.09568723991 -0.000297822769 -1118.09594428547 -0.000257045554 -1118.09606956866 -0.000125283189 -1118.09607700674 -0.000007438081 -1118.09614748214 -0.000070475397 -1118.09614648320 0.000000998934 -1118.09614778564 -0.000001302438 -1118.09614777265 0.000000012988 -1118.09614782888 -0.000000056233 -1118.09614783438 -0.000000005493 -1118.09614783619 -0.000000001811 -1118.09614783623 -0.000000000043 -1118.09614783632 -0.000000000090 -1118.09614783633 -0.000000000005 -1118.09614784 25 1.113823301191e+03 -4.813127969340e+03 1.488822547859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 15931 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= 9.08D-15 1.28D-09 XBig12= 4.61D+02 1.27D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 6.37D+02 4.92D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 1.51D+00 2.00D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 1.76D-03 5.12D-03. 62 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 2.51D-07 6.35D-05. 11 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 1.84D-11 7.83D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 7.13D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.898 2.435 138.212 -1.541 -9.768 89.069 350.386 5.766 405.024 -20.850 -51.618 198.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1117.400S 2017-12-20T01:37:37.000+01:00 -88.31842 -18.81987 -18.81985 -18.78658 -18.78502 -14.23047 -14.05383 -10.00322 -9.99240 -9.96731 -9.96700 -9.96653 -9.96632 -9.95452 -9.90458 -7.90968 -5.92954 -5.92788 -5.92680 -1.12974 -0.99401 -0.97486 -0.90089 -0.85021 -0.84838 -0.77562 -0.73823 -0.70560 -0.67912 -0.62869 -0.61069 -0.58013 -0.56175 -0.52519 -0.49972 -0.48805 -0.48069 -0.46950 -0.44949 -0.44792 -0.44278 -0.43373 -0.41514 -0.40415 -0.40084 -0.38730 -0.38153 -0.36257 -0.34599 -0.32943 -0.29229 -0.29009 -0.28378 -0.28141 -0.27521 -0.26737 -0.26248 -0.26025 -0.25683 -0.23646 -0.15992 -0.10882 -0.09269 -0.08915 -0.03696 -0.02922 -0.00694 0.03649 0.04757 0.05677 0.08569 0.09158 0.09786 0.11639 0.11924 0.12416 0.13493 0.13642 0.15157 0.15351 0.16866 0.17073 0.18917 0.19370 0.20052 0.21850 0.23206 0.25101 0.25574 0.27233 0.27787 0.28683 0.29136 0.29668 0.30353 0.30446 0.31513 0.32882 0.33575 0.34939 0.35336 0.36174 0.36946 0.37680 0.39499 0.40001 0.41117 0.44415 0.45772 0.47402 0.49445 0.52048 0.52434 0.53505 0.54164 0.56714 0.57748 0.58122 0.59604 0.60487 0.62258 0.65429 0.65802 0.67259 0.67614 0.70687 0.71784 0.73684 0.77166 0.79230 0.79458 0.80704 0.81276 0.83119 0.84491 0.86115 0.87098 0.89023 0.93526 0.95784 0.96592 0.99996 1.00762 1.00977 1.02043 1.06155 1.06958 1.10360 1.16435 1.19557 1.23839 1.28993 1.32273 1.34844 1.39709 1.41203 1.52848 1.54295 1.72514 5.03944 5.08374 5.14429 7.35069 22.21647 22.47844 22.48286 22.52135 22.57483 22.60630 22.65804 22.72135 31.32185 31.40765 41.40957 41.42332 41.43006 41.53541 191.59243 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 S O O O O N N C C C C C C C C H H H H H H H H H H 0.917482 -0.526883 -0.524570 -0.194929 -0.194887 -0.468213 0.027417 -0.027983 -0.371591 -0.216838 -0.194366 0.395015 -0.328887 -0.330409 -0.651153 0.309242 0.247501 0.266276 0.296660 0.287414 0.298537 0.298140 0.250367 0.209787 0.226872 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 S O O O O N N C C C C C C C C 0.917482 -0.526883 -0.524570 -0.194929 -0.194887 -0.158971 0.027417 -0.027983 0.142186 0.079822 0.093047 0.395015 -0.030350 -0.032269 0.035874 0.00000 -1.30358099e+00 -3.80830256e-01 -1.15911863e+00 2.16897764e+02 2.43511433e+00 1.38211655e+02 -1.54116727e+00 -9.76827073e+00 8.90691818e+01 -5.3194 0.0016 0.0020 0.0021 5.8970 8.7312 29.6952 35.9023 47.2616 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 29.4893 35.8389 47.0351 67.3032 80.3015 115.5725 127.7717 185.9964 205.9818 216.4356 235.7253 257.8557 289.8082 324.6837 361.8479 369.1729 411.5209 424.7245 437.2273 496.0510 505.6527 521.6768 612.7475 662.6595 681.4933 737.1236 749.3050 781.5982 802.7722 827.4905 852.7944 871.8133 882.0739 940.5571 991.7728 993.8788 1001.4266 1044.9676 1048.6735 1082.8456 1086.4808 1101.4121 1109.7782 1170.0292 1217.0205 1256.4542 1280.8386 1301.2990 1370.3240 1377.5108 1393.2331 1397.3558 1423.2427 1437.6859 1452.1289 1469.6910 1475.5798 1582.5443 1607.9164 2981.8800 2998.0230 3058.1365 3082.4270 3090.9517 3161.1998 3165.9773 3188.5814 3190.8670 3338.0843 4.6508 5.0246 3.7887 6.2494 3.5525 8.7585 5.4413 2.1392 6.3017 6.4581 3.1583 3.0377 4.1752 4.4200 3.9576 7.6859 2.8761 6.6641 4.1043 4.3173 7.1445 5.9783 7.1023 4.9036 8.2537 4.2359 1.2334 8.9986 12.6913 1.8764 1.2592 1.5326 1.9101 6.0175 1.3740 5.0985 1.3738 3.0701 2.3632 1.8460 4.0287 1.3696 1.4963 1.2331 8.7762 1.1757 1.2460 1.2207 6.4383 1.1959 5.7152 1.2073 6.8174 1.0716 2.1790 1.0462 1.0443 6.2436 8.4382 1.0361 1.0637 1.0985 1.0991 1.1014 1.0908 1.0906 1.0951 1.0965 1.0742 0.0024 0.0038 0.0049 0.0167 0.0135 0.0689 0.0523 0.0436 0.1575 0.1782 0.1034 0.1190 0.2066 0.2745 0.3053 0.6172 0.2870 0.7083 0.4623 0.6259 1.0763 0.9586 1.5711 1.2687 2.2585 1.3561 0.4080 3.2388 4.8188 0.7570 0.5396 0.6863 0.8756 3.1364 0.7963 2.9673 0.8118 1.9752 1.5312 1.2753 2.8019 0.9789 1.0858 0.9946 7.6587 1.0936 1.2044 1.2179 7.1231 1.3370 6.5362 1.3889 8.1363 1.3049 2.7071 1.3315 1.3397 9.2128 12.8536 5.4281 5.6332 6.0527 6.1527 6.2001 6.4226 6.4405 6.5601 6.5775 7.0520 0.1727 0.8224 0.6074 0.0564 2.9193 7.2542 5.7291 0.8937 6.3688 4.3440 2.8789 7.9097 3.9682 0.6964 8.7742 53.2764 0.0322 27.6944 1.5895 24.8878 2.8225 100.6921 0.0607 23.7385 25.0031 7.4305 71.3007 58.9243 66.4330 60.4398 3.4577 45.3358 22.0483 55.5673 3.8194 5.1458 0.3054 28.0926 14.7700 3.7713 5.6292 27.7951 8.6641 12.7396 273.2222 6.5915 0.1792 13.8989 55.5980 5.3766 59.0346 19.9181 48.9983 17.3510 9.3248 10.8499 15.4421 29.9487 0.4313 20.3125 12.4403 1.4620 31.1658 22.9021 4.7488 3.4275 3.0749 1.1301 12.4566 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.05 -0.02 -0.06 -0.05 -0.01 0.02 0.16 -0.04 -0.08 -0.21 -0.02 -0.01 0.08 0.03 0.21 -0.03 -0.03 -0.03 -0.04 -0.01 0.03 0.06 0.14 0.03 -0.15 -0.01 0.00 -0.05 0.00 0.05 0.15 -0.02 -0.01 0.00 -0.02 -0.03 -0.08 -0.01 0.03 0.13 0.04 -0.18 -0.07 -0.08 0.26 0.11 0.22 0.13 -0.22 0.22 -0.04 -0.24 -0.01 -0.01 -0.11 0.00 0.08 0.24 -0.02 -0.06 -0.18 -0.01 0.05 0.20 -0.05 -0.31 0.00 -0.05 -0.11 0.02 0.13 -0.30 -0.18 -0.01 0.09 0.00 -0.02 0.13 0.03 0.01 0.10 -0.07 0.03 -0.03 0.15 -0.08 -0.11 -0.19 0.01 0.05 0.01 -0.02 -0.05 -0.01 -0.01 0.06 0.02 0.13 -0.12 0.01 0.03 0.06 0.11 -0.05 0.02 -0.07 -0.02 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