Gaussian 09 GINC-KIMIK2132 CBGUSER 000064792 EM64L-G09RevD.01 30-May-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 270.1970999999998 0 1 AuxInfo=1/0/N:16,15,13,11,17,19,18,14,9,8,12,10,7,5,4,2,3,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:26SO1O1O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s1;s8;s4s7s9;s8;s5s7;s9;s12;s11;s13s15;s14;s6s14;s6s17;s11;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1179.inp" -scrdir="/scratch/" chk=000064792.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064792 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 17 17 18 19 2 3 7 8 10 12 18 19 10 12 9 11 10 13 15 20 14 16 21 17 18 16 22 23 19 24 25 26 1.4467 1.4468 1.7282 1.7417 1.2194 1.2261 1.3587 1.359 1.4454 1.4405 1.3922 1.3801 1.4759 1.3847 1.3953 1.0837 1.4539 1.3989 1.0847 1.4123 1.3728 1.4067 1.0867 1.0869 1.3755 1.0806 1.0805 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 7 18 1 1 10 1 1 9 8 8 10 4 4 7 8 8 15 5 5 7 9 9 16 12 12 17 11 11 16 13 13 15 14 14 19 6 6 14 6 6 17 1 1 1 1 1 1 6 7 7 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 18 18 18 19 19 19 3 7 8 7 8 8 19 10 12 12 9 11 11 10 13 13 7 9 9 15 20 20 7 14 14 16 21 21 17 18 18 16 22 22 15 23 23 19 24 24 14 25 25 17 26 26 123.7036 110.7109 107.4739 110.4961 107.8614 91.7198 106.6221 114.1167 128.2255 117.2674 112.189 125.0101 122.8003 114.1777 120.2685 125.5529 128.2812 123.9231 107.7949 117.2155 121.9105 120.8739 124.2837 120.7164 114.9915 118.0916 121.6786 120.2298 128.5179 125.0309 106.4512 120.7295 119.759 119.5114 120.8945 119.6471 119.4584 105.9636 127.8993 126.1371 110.396 115.5394 134.0645 110.5671 115.6388 133.7941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 3 3 8 8 2 2 3 3 7 7 19 19 18 18 1 1 12 12 1 1 10 10 1 1 11 11 1 1 9 9 8 8 13 13 8 8 10 10 8 8 20 20 5 5 7 7 9 9 21 21 12 12 18 18 12 12 17 17 11 11 22 22 14 14 24 24 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 18 18 19 19 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 10 12 10 12 10 12 9 11 9 11 9 11 14 25 17 26 4 9 4 9 5 14 5 14 10 13 10 13 15 20 15 20 4 7 4 7 16 21 16 21 16 22 16 22 17 18 17 18 15 23 15 23 19 24 19 24 6 25 6 25 13 23 13 23 6 26 6 26 109.2884 -78.1571 -109.9376 62.6168 -0.1329 172.4215 -112.0024 67.739 112.5472 -67.7115 0.3549 -179.9038 -0.0068 -179.9316 0.0154 179.9769 179.5643 -0.1075 6.1406 -173.5313 -172.3585 6.596 -0.0049 178.9496 -0.4911 179.8379 179.7609 0.09 -179.774 0.1847 -0.059 179.8997 -179.3096 0.38 0.3411 -179.9693 -0.0651 179.8914 -179.6962 0.2603 0.0075 -179.9917 -179.9516 0.0491 89.0024 -91.0584 -89.9927 89.9464 0.0157 -179.9939 -179.9415 0.0489 179.9611 -0.0042 0.013 -179.9522 -179.9544 -0.0488 -0.004 179.9016 0.0132 -179.9772 -179.9875 0.0221 -0.0178 -179.9696 179.9483 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7791 LenP2D= 25518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00891 0.01109 0.01178 0.01515 0.01705 0.01909 0.01995 0.02044 0.02082 0.02090 0.02160 0.02198 0.02232 0.02258 0.02362 0.02394 0.03206 0.03700 0.04914 0.05044 0.08630 0.09719 0.10342 0.11062 0.12453 0.15740 0.15877 0.15970 0.15996 0.16001 0.16003 0.16025 0.21472 0.21943 0.22284 0.22746 0.22870 0.23473 0.23755 0.24762 0.24906 0.25162 0.25512 0.27068 0.34515 0.35184 0.35226 0.35409 0.35497 0.35659 0.35945 0.35976 0.36064 0.36839 0.37716 0.40598 0.41898 0.42842 0.44150 0.44792 0.45819 0.46856 0.47765 0.48654 0.51335 0.52009 0.54117 0.65215 0.92452 0.95395 0.97338 RFO step: Lambda=-2.68509211D-07. 1 2 0.00083911 0.00000076 0.00000028 0.00000014 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 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.06802 3.05514 3.76481 3.54884 2.37256 2.37602 2.62635 2.68181 2.68124 2.74198 2.64998 2.64231 2.83872 2.66817 2.67965 2.06664 2.77116 2.66967 2.06861 2.75018 2.63773 2.67860 2.06844 2.06818 2.59891 2.05481 2.05373 2.05111 2.07498 1.94815 1.92136 1.92455 1.98576 1.53701 1.86768 1.93549 2.11782 2.18081 1.93795 2.16808 2.17685 2.06894 2.06373 2.15043 2.17819 2.16028 1.94421 2.02969 2.13450 2.11900 2.08767 2.15643 2.03908 2.07806 2.07102 2.13409 2.15994 2.25694 1.86476 2.10706 2.08219 2.09393 2.11096 2.08711 2.08512 1.86465 2.18804 2.23049 1.91282 2.02966 2.34071 1.91483 2.01315 2.35520 1.89765 -1.55998 -2.03891 0.78665 -0.03738 2.78818 -1.91945 1.19651 1.98456 -1.18267 0.04134 -3.12589 0.00001 -3.14049 -0.00487 3.13608 -3.08452 0.02377 0.38687 -2.78802 -2.32371 0.81936 0.45577 -2.68434 -0.03930 3.11571 3.12808 -0.00010 -3.11683 0.02337 -0.00435 3.13585 3.11795 0.00926 -0.03776 3.13673 0.00356 3.13981 -3.12395 0.01230 0.00537 -3.13877 -3.13485 0.00420 0.24062 -2.83322 -2.90252 0.30683 -0.00247 3.13801 -3.13852 0.00196 -3.09423 0.04552 -0.00740 3.13236 3.08726 -0.05570 0.00451 -3.13845 -0.00216 3.14055 -3.14119 0.00152 0.00754 -3.13323 -3.13215 0.01026 0.00014 0.00005 -0.00008 -0.00008 -0.00022 -0.00001 0.00005 -0.00003 0.00012 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00008 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00011 0.00013 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00021 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00005 0.00003 0.00000 0.00003 -0.00008 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00022 0.00004 -0.00025 0.00011 -0.00019 -0.00007 -0.00013 -0.00006 -0.00012 -0.00005 -0.00011 -0.00010 -0.00001 0.00012 0.00003 -0.00003 -0.00013 0.00029 0.00019 0.00033 0.00035 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00005 0.00005 -0.00001 -0.00002 0.00000 0.00010 0.00004 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00019 -0.00016 -0.00020 -0.00018 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00009 0.00005 -0.00007 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00002 -0.00007 0.00004 0.00016 0.00007 -0.00018 -0.00034 -0.00023 0.00000 0.00014 -0.00006 0.00038 -0.00009 -0.00001 0.00003 0.00003 0.00004 -0.00005 0.00001 0.00012 -0.00002 0.00000 0.00017 -0.00010 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00029 0.00019 -0.00007 0.00009 0.00011 0.00010 0.00004 -0.00004 0.00030 0.00001 0.00007 0.00004 -0.00013 0.00001 0.00010 -0.00010 -0.00004 0.00015 -0.00012 0.00006 -0.00004 -0.00002 -0.00010 -0.00008 0.00017 -0.00002 -0.00002 0.00004 -0.00052 0.00055 -0.00003 0.00003 -0.00005 0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00012 0.00011 -0.00001 -0.00015 0.00016 -0.00002 0.00004 -0.00002 0.00020 0.00103 0.00004 0.00088 0.00021 0.00104 -0.00056 -0.00096 -0.00018 -0.00057 -0.00033 -0.00073 -0.00005 0.00043 -0.00006 0.00024 0.00014 -0.00004 -0.00079 -0.00097 -0.00152 -0.00172 -0.00056 -0.00076 0.00041 -0.00001 0.00080 0.00039 0.00011 0.00028 -0.00033 -0.00017 -0.00043 -0.00025 0.00002 0.00020 -0.00016 -0.00005 -0.00061 -0.00049 0.00007 0.00002 -0.00010 -0.00014 0.00082 0.00076 0.00102 0.00097 -0.00008 -0.00001 -0.00020 -0.00013 -0.00022 -0.00038 -0.00016 -0.00031 0.00015 -0.00045 0.00013 -0.00048 0.00013 0.00006 0.00017 0.00011 0.00013 -0.00024 0.00029 -0.00009 0.00018 0.00010 -0.00039 -0.00036 -0.00023 -0.00002 0.00014 -0.00007 0.00039 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00005 0.00001 0.00011 -0.00002 0.00000 0.00017 -0.00009 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00030 0.00020 -0.00011 0.00006 0.00016 0.00013 0.00004 -0.00002 0.00022 -0.00002 0.00006 0.00007 -0.00014 -0.00002 0.00011 -0.00008 -0.00004 0.00016 -0.00013 0.00007 -0.00005 -0.00002 -0.00009 -0.00006 0.00016 -0.00003 -0.00002 0.00005 -0.00054 0.00056 -0.00002 0.00003 -0.00006 0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00011 0.00010 -0.00001 -0.00014 0.00016 -0.00001 0.00005 -0.00003 0.00027 0.00081 0.00009 0.00063 0.00032 0.00086 -0.00064 -0.00109 -0.00024 -0.00069 -0.00039 -0.00084 -0.00015 0.00043 0.00006 0.00027 0.00011 -0.00017 -0.00051 -0.00078 -0.00119 -0.00137 -0.00057 -0.00075 0.00040 -0.00005 0.00085 0.00040 0.00016 0.00032 -0.00035 -0.00019 -0.00043 -0.00015 0.00005 0.00033 -0.00017 -0.00005 -0.00064 -0.00053 0.00007 0.00003 -0.00009 -0.00013 0.00063 0.00061 0.00082 0.00079 -0.00009 -0.00001 -0.00021 -0.00013 -0.00018 -0.00035 -0.00013 -0.00030 0.00017 -0.00054 0.00017 -0.00054 0.00014 0.00006 0.00018 0.00010 0.00004 -0.00023 0.00022 -0.00005 3.06821 3.05523 3.76442 3.54848 2.37233 2.37600 2.62649 2.68174 2.68163 2.74196 2.64997 2.64234 2.83875 2.66820 2.67961 2.06665 2.77127 2.66965 2.06861 2.75035 2.63764 2.67863 2.06845 2.06818 2.59889 2.05482 2.05377 2.05111 2.07467 1.94834 1.92125 1.92461 1.98592 1.53714 1.86772 1.93547 2.11804 2.18078 1.93800 2.16816 2.17671 2.06892 2.06385 2.15034 2.17815 2.16044 1.94408 2.02976 2.13445 2.11898 2.08757 2.15637 2.03924 2.07804 2.07100 2.13414 2.15941 2.25750 1.86473 2.10709 2.08213 2.09396 2.11091 2.08715 2.08512 1.86467 2.18793 2.23059 1.91280 2.02952 2.34086 1.91482 2.01320 2.35517 1.89792 -1.55917 -2.03882 0.78728 -0.03706 2.78903 -1.92009 1.19542 1.98432 -1.18336 0.04095 -3.12673 -0.00014 -3.14006 -0.00480 3.13636 -3.08441 0.02360 0.38637 -2.78881 -2.32491 0.81799 0.45520 -2.68509 -0.03889 3.11566 3.12894 0.00030 -3.11667 0.02370 -0.00469 3.13567 3.11752 0.00911 -0.03771 3.13706 0.00339 3.13976 -3.12460 0.01177 0.00544 -3.13875 -3.13494 0.00406 0.24125 -2.83262 -2.90170 0.30762 -0.00256 3.13800 -3.13873 0.00182 -3.09441 0.04517 -0.00753 3.13206 3.08744 -0.05624 0.00469 -3.13900 -0.00202 3.14061 -3.14100 0.00163 0.00759 -3.13345 -3.13193 0.01021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000034 0.003456 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.021339e-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 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 17 17 18 19 2 3 7 8 10 12 18 19 10 12 9 11 10 13 15 20 14 16 21 17 18 16 22 23 19 24 25 26 1.6235 1.6167 1.9923 1.878 1.2555 1.2573 1.3898 1.4192 1.4188 1.451 1.4023 1.3982 1.5022 1.4119 1.418 1.0936 1.4664 1.4127 1.0947 1.4553 1.3958 1.4175 1.0946 1.0944 1.3753 1.0874 1.0868 1.0854 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 7 18 1 1 10 1 1 9 8 8 10 4 4 7 8 8 15 5 5 7 9 9 16 12 12 17 11 11 16 13 13 15 14 14 19 6 6 14 6 6 17 1 1 1 1 1 1 6 7 7 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 18 18 18 19 19 19 3 7 8 7 8 8 19 10 12 12 9 11 11 10 13 13 7 9 9 15 20 20 7 14 14 16 21 21 17 18 18 16 22 22 15 23 23 19 24 24 14 25 25 17 26 26 118.8874 111.6205 110.0857 110.2683 113.7757 88.0643 107.0105 110.8951 121.3423 124.9509 111.0361 124.2219 124.7243 118.5416 118.2432 123.2104 124.8013 123.7746 111.3949 116.2926 122.2977 121.4097 119.6145 123.5545 116.8309 119.0643 118.6607 122.2742 123.7556 129.3133 106.8427 120.7258 119.3006 119.9735 120.9489 119.5827 119.4683 106.8368 125.3656 127.7975 109.5963 116.291 134.1127 109.7118 115.3451 134.9431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 8 8 2 2 3 3 7 7 19 19 18 18 1 1 12 12 1 1 10 10 1 1 11 11 1 1 9 9 8 8 13 13 8 8 10 10 8 8 20 20 5 5 7 7 9 9 21 21 12 12 18 18 12 12 17 17 11 11 22 22 14 14 24 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 18 18 19 19 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 10 12 10 12 10 12 9 11 9 11 9 11 14 25 17 26 4 9 4 9 5 14 5 14 10 13 10 13 15 20 15 20 4 7 4 7 16 21 16 21 16 22 16 22 17 18 17 18 15 23 15 23 19 24 19 24 6 25 6 25 13 23 13 23 6 26 6 108.7272 -89.3802 -116.8207 45.0719 -2.1417 159.7508 -109.9765 68.5547 113.7067 -67.7621 2.3685 -179.1002 0.0004 -179.9367 -0.2788 179.6843 -176.7301 1.3617 22.1662 -159.7419 -133.1388 46.946 26.1136 -153.8016 -2.2516 178.5169 179.226 -0.0055 -178.5812 1.3391 -0.2492 179.6711 178.6454 0.5303 -2.1638 179.7212 0.2038 179.8978 -178.9893 0.7047 0.3076 -179.8385 -179.6135 0.2405 13.7865 -162.3316 -166.302 17.5799 -0.1415 179.7945 -179.8239 0.1121 -177.2866 2.6082 -0.4237 179.4711 176.8871 -3.1915 0.2585 -179.8201 -0.1237 179.9403 -179.9767 0.0873 0.4322 -179.5207 -179.4592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.1970999999998 AuxInfo=1/0/N:16,15,13,11,17,19,18,14,9,8,12,10,7,5,4,2,3,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:26SO1O1O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s1;s8;s4s7s9;s8;s5s7;s9;s12;s11;s13s15;s14;s6s14;s6s17;s11;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446699 0.000000 1.446789 2.551276 0.000000 3.856701 4.691940 4.689459 0.000000 3.979854 4.650708 4.492419 2.678225 0.000000 4.525805 4.279589 4.601000 6.459016 4.387495 0.000000 1.728195 2.616865 2.613582 2.399960 2.359720 4.433820 0.000000 1.741685 2.576739 2.583103 3.555457 4.779732 6.227530 2.490138 0.000000 2.608275 3.492690 3.502857 2.382018 4.244321 6.681797 2.360402 1.392179 0.000000 2.667795 3.572417 3.574763 1.219366 2.806557 5.827887 1.445399 2.408254 1.475937 0.000000 2.774175 3.287593 3.294996 4.788599 6.157213 7.251402 3.853650 1.380057 2.433987 3.716652 0.000000 2.853504 3.505327 3.388064 2.881429 1.226131 3.641319 1.440506 3.918610 3.704817 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5.056393 0.000000 5.073263 5.614318 5.705221 6.249358 8.012868 9.540276 6.030570 3.390633 3.922187 5.422116 2.174404 7.425845 3.450394 8.280836 1.094573 2.181178 9.627403 8.272444 10.279392 2.523722 4.370627 0.000000 5.724297 6.482972 6.602964 5.079426 7.482097 9.917430 5.838907 3.856225 3.426681 4.730801 3.449789 7.176952 2.172601 8.313162 2.175612 1.094436 9.671505 8.542643 10.520259 4.360717 2.537686 2.502709 0.000000 5.322721 5.875293 5.131629 5.679731 2.866417 3.342310 4.321230 6.779024 6.666912 5.442744 8.057627 2.918899 7.933513 2.265432 9.122069 9.065071 1.087360 3.337045 2.215122 8.358808 8.128954 10.128737 10.041347 0.000000 3.039961 2.304249 3.949911 4.981991 4.317192 2.109663 3.046745 4.541524 4.859480 4.213809 5.598076 3.102124 6.170604 2.289381 6.760816 6.999435 3.368697 1.086786 3.265415 5.742333 6.685593 7.657743 8.030692 4.397658 0.000000 6.233859 6.070482 6.142098 7.572936 5.253078 2.123874 5.819238 7.992227 8.188734 7.137457 9.135057 4.735647 9.555914 3.352980 10.371918 10.554304 2.275616 3.252918 1.085398 9.197357 9.906672 11.299937 11.597970 2.809910 4.181550 0.000000 0.7558160 0.2338626 0.1966767 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7691 LenP2D= 24960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1288.25371011310 -1288.31018771056 -0.056477597456 -1288.46077625582 -0.150588545264 -1285.77811042167 2.682665834157 -1288.71685608382 -2.938745662158 -1288.73700831198 -0.020152228156 -1288.89004250310 -0.153034191123 -1288.94954643511 -0.059503932012 -1288.95312749395 -0.003581058836 -1288.95357659069 -0.000449096740 -1288.95362722582 -0.000050635126 -1288.95363705263 -0.000009826811 -1288.95363888355 -0.000001830923 -1288.95364468491 -0.000005801363 -1288.95364388381 0.000000801106 -1288.95364499804 -0.000001114237 -1288.95364505562 -0.000000057581 -1288.95364511058 -0.000000054955 -1288.95364511399 -0.000000003412 -1288.95364511412 -0.000000000124 -1288.95364511415 -0.000000000031 -1288.95364511413 0.000000000021 -1288.95364511 22 1.286344143816e+03 -6.203430801501e+03 2.040425000895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882425. IVT= 156402 IEndB= 156402 NGot= 4160749568 MDV= 3905698836 LenX= 3905698836 LenY= 3905653451 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95400533e+00 1.01407423e+00 -2.30340808e-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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.063775520 -0.078633417 0.000778224 0.051936969 0.081669128 0.156632934 0.060079297 0.077063979 -0.156435405 0.004446263 -0.039584063 0.001460725 -0.005784773 -0.034725104 -0.001697139 0.018192376 0.010653028 0.020202526 0.015269696 -0.085662510 -0.001599255 -0.040615163 -0.015838090 -0.000806836 0.006231000 0.003926354 0.000232279 -0.013147135 0.031124262 0.000106160 0.002220846 0.012259141 -0.000002096 0.003590145 0.023600499 -0.001576635 -0.013135038 -0.006940192 -0.000069514 -0.004807020 0.008317086 0.013959014 -0.012374032 0.000857645 -0.000306989 -0.008252327 0.000953727 -0.000176644 0.008075208 0.008132618 -0.023403491 -0.012435836 -0.011970492 0.028912069 0.012474690 0.012140527 -0.031899360 0.001727620 0.007339134 -0.000125475 0.002220294 -0.007149894 0.000184206 -0.003872674 0.003866913 -0.000152483 -0.005078641 -0.001385122 -0.000086726 -0.002278446 -0.000237803 -0.003846895 -0.002806363 -0.001699557 0.003040577 0.001898565 0.001922202 -0.003323771 0.156632934 0.035327767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1289.05042726525 -1289.05044692574 -0.000019660486 -1289.05043411837 0.000012807371 -1289.05044755825 -0.000013439884 -1289.05044799910 -0.000000440842 -1289.05044813204 -0.000000132944 -1289.05044814435 -0.000000012308 -1289.05044814474 -0.000000000394 -1289.05044814483 -0.000000000093 -1289.05044814485 -0.000000000016 -1289.05044814483 0.000000000023 -1289.05044814 11 1.284020689562e+03 -6.075362072611e+03 1.978333339100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882425. IVT= 156402 IEndB= 156402 NGot= 4160749568 MDV= 3905698836 LenX= 3905698836 LenY= 3905653451 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V -88.336188 -18.853751 -18.809977 -18.808514 -18.783531 -18.780444 -14.079723 -10.050281 -10.046254 -9.999590 -9.982325 -9.978649 -9.973810 -9.972962 -9.966027 -9.962589 -9.961525 -9.944198 -9.929065 -7.927247 -5.946937 -5.945853 -5.944154 -1.042256 -1.016299 -0.997856 -0.979462 -0.920298 -0.873147 -0.841135 -0.767985 -0.754640 -0.744595 -0.707253 -0.678503 -0.656723 -0.608522 -0.590771 -0.567623 -0.548007 -0.529339 -0.517877 -0.499175 -0.489633 -0.461591 -0.452132 -0.448658 -0.440179 -0.431080 -0.420724 -0.413727 -0.411288 -0.400874 -0.396132 -0.384585 -0.378849 -0.373048 -0.368384 -0.363447 -0.341318 -0.312613 -0.298343 -0.287022 -0.285910 -0.282444 -0.271530 -0.269384 -0.262862 -0.250762 -0.235694 -0.232915 -0.156667 -0.129809 -0.105178 -0.095445 -0.085955 -0.047876 -0.037034 -0.023108 0.005000 0.045583 0.060144 0.069815 0.077226 0.089938 0.097330 0.098995 0.104217 0.114978 0.120791 0.139277 0.147751 0.155443 0.160305 0.177502 0.194890 0.202930 0.208064 0.223216 0.226145 0.233704 0.250678 0.252589 0.257643 0.269315 0.273395 0.289131 0.291890 0.295541 0.304943 0.309806 0.312151 0.316502 0.322005 0.330498 0.335825 0.341049 0.342638 0.354486 0.355490 0.369800 0.372423 0.382617 0.390912 0.395254 0.404256 0.411768 0.420724 0.447690 0.448482 0.461717 0.468329 0.481328 0.491820 0.513018 0.526442 0.549411 0.558793 0.570344 0.571684 0.584311 0.597416 0.612654 0.624100 0.631732 0.642662 0.655625 0.662111 0.675647 0.680731 0.698376 0.727934 0.731790 0.757999 0.773087 0.782136 0.799779 0.806110 0.820559 0.836216 0.855073 0.859393 0.877760 0.888258 0.913954 0.921669 0.933815 0.938957 0.946786 0.956792 1.005661 1.019520 1.039177 1.060566 1.083299 1.104474 1.132758 1.136595 1.177156 1.219463 1.240216 1.309684 1.344299 1.377899 1.414949 1.503925 1.633287 1.660942 1.709150 5.039109 5.074258 5.126485 7.380691 22.220663 22.309971 22.432580 22.449200 22.521449 22.533677 22.542439 22.595372 22.617464 22.630911 22.697939 22.732351 31.469474 41.369827 41.399423 41.450610 41.514348 41.531202 191.630021 121.098092 29.116078 29.118396 29.118562 29.116794 29.116528 22.045204 15.956307 15.957213 15.950875 15.954986 15.952020 15.954850 15.956561 15.956153 15.954509 15.955844 15.953202 15.954462 18.407341 17.470073 17.474202 17.477654 2.501877 2.537092 2.531160 2.681353 2.881924 2.120748 1.674129 1.795338 1.819045 1.714267 1.795936 2.502174 1.763928 1.667865 1.773755 1.665361 1.662739 1.449218 1.415418 1.817064 1.841132 1.667477 1.692538 1.950560 1.329537 1.805616 1.597005 1.564908 1.811041 2.340780 1.718465 1.655878 1.598871 1.510931 1.499472 1.604674 2.245306 2.204122 1.443906 2.205815 2.218219 1.311262 1.881059 2.006290 2.322124 2.367695 2.122133 1.707232 3.140150 1.906292 1.722113 2.452069 2.531522 1.905829 2.209544 2.417501 2.717135 2.076095 2.136696 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29.768967 57.409743 57.407403 57.400563 57.408492 57.403791 57.399640 57.398242 57.401397 57.393209 57.399999 57.385247 57.387641 80.072148 105.856833 105.854635 105.847976 105.845190 105.841904 495.439955 1.284020689562D+03 PT4076.800S 2017-05-30T09:57:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N C C C C C C C C C C C C H H H H H H H 1.059248 -0.488727 -0.492508 -0.125813 -0.121037 -0.146823 -0.590266 -0.093391 0.201406 0.284075 -0.236927 0.212063 -0.318767 0.176541 -0.204343 -0.211747 -0.361445 -0.285071 -0.164900 0.278449 0.287055 0.254485 0.251878 0.279293 0.288745 0.268529 0.00000 -18.78044 -14.07972 -10.05028 -10.04625 -9.99959 -9.98233 -9.97865 -9.97381 -9.97296 -9.96603 -9.96259 -9.96153 -9.94420 -9.92907 -7.92725 -5.94694 -5.94585 -5.94415 -1.04226 -1.01630 -0.99786 -0.97946 -0.92030 -0.87315 -0.84113 -0.76799 -0.75464 -0.74460 -0.70725 -0.67850 -0.65672 -0.60852 -0.59077 -0.56762 -0.54801 -0.52934 -0.51788 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22731 0.97870 1.00429 1.13824 0.64609 1.79801 1.79565 1.79629 0.20940 0.21019 0.20793 0.70859 0.67066 0.70365 0.51886 0.49071 0.26189 1.13289 0.85886 0.98371 1.01882 1.20237 1.13115 0.91679 0.47524 0.43573 0.32780 1.13292 0.85881 0.98854 1.01611 1.21284 1.10757 0.92216 0.47954 0.41512 0.32479 1.13258 0.85907 0.98362 0.85941 1.31120 1.03791 1.00770 0.42759 0.19841 0.35584 1.13258 0.85907 0.98428 0.86395 1.31282 1.03766 1.00296 0.42366 0.26438 0.28083 1.13243 0.85925 0.96381 0.88304 1.04055 1.20358 1.16755 0.18865 0.41516 0.34110 1.15963 0.83053 0.84090 0.82603 0.96286 0.86293 1.12660 0.17707 0.25338 0.45095 1.17440 0.81368 0.74600 0.65834 0.80301 0.93011 0.85201 -0.02923 -0.06352 0.23904 1.17433 0.81383 0.75560 0.48044 0.92630 0.90063 0.79187 -0.05183 -0.28636 0.22186 1.17452 0.81395 0.79281 0.18940 0.87477 0.86714 0.75191 0.08761 0.02920 0.15385 1.17438 0.81407 0.75753 0.54049 0.89807 0.96137 0.75518 -0.03485 0.16685 0.20692 1.17457 0.81393 0.79553 0.25867 0.86394 0.82020 0.79114 0.07397 0.07664 0.12946 1.17441 0.81401 0.75868 0.55978 0.90058 0.96981 0.73257 0.02622 0.17400 0.20231 1.17428 0.81406 0.75264 0.42981 0.89676 0.86388 0.88303 -0.06400 0.11842 -0.06244 1.17445 0.81415 0.76168 0.53111 0.92460 0.92740 0.74020 0.08454 0.01894 0.22835 1.17443 0.81413 0.76002 0.53120 0.94715 0.91404 0.73751 0.12888 -0.03073 0.22833 1.17435 0.81415 0.75422 0.52495 0.87258 0.84590 0.91213 0.02955 0.18927 0.20075 1.17447 0.81401 0.77346 0.55151 0.76177 0.83051 0.94159 0.08381 0.16130 0.15627 1.17448 0.81417 0.77549 0.46938 0.93683 0.84314 0.75784 0.12250 0.17767 0.08851 0.50838 0.21522 0.50694 0.20592 0.51214 0.23470 0.51276 0.23725 0.50558 0.21079 0.50183 0.16860 0.50905 0.22055 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 S O O O O O N C C C C C C C C C C C C H H H H H H H 0.892472 -0.483367 -0.458422 -0.173332 -0.162188 -0.195115 -0.490879 -0.123860 0.273339 0.264851 -0.240014 0.201949 -0.312358 0.193553 -0.205411 -0.204949 -0.317857 -0.248695 -0.160013 0.276398 0.287143 0.253155 0.249990 0.283635 0.329574 0.270401 0.00000 -1.78849026e+00 7.28424943e-01 5.25277293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5459 1.8515 1.3351 5.0868 -72.7131 -129.7825 -123.8863 -5.3763 -4.9819 -2.5865 36.0809 -20.9885 -15.0924 -5.3763 -4.9819 -2.5865 -36.5409 -36.5917 36.1714 -33.8334 -6.2332 -4.2608 13.0326 -31.1103 22.9091 -4.5444 -4012.8945 -1425.6600 -481.5600 17.4357 -87.6053 -23.0722 -110.4103 130.2832 -95.9963 -1035.9565 -1015.2276 -348.4288 -30.7904 40.9223 14.0639 0 -1289.0504481 4.204E-9 7.197E-5 26.8252702,-15.6044676,-11.2208026,-3.9971196,-3.7039447,-1.9230073 C01 [X(C12H7N1O5S1)] -1.7884903 0.7284249 0.5252773 @ -0.000154498 -0.000234107 -0.000056743 0.000039342 0.000088427 0.000106178 0.000023000 0.000032475 -0.000037088 0.000036688 0.000214797 0.000005268 -0.000007767 0.000008297 0.000013071 0.000046951 -0.000001259 -0.000019443 0.000118040 0.000166198 -0.000081834 0.000121534 0.000017521 -0.000033768 -0.000003970 0.000053110 -0.000004825 -0.000134062 -0.000306679 0.000016493 -0.000029817 -0.000016351 0.000033053 -0.000013304 -0.000057491 -0.000023323 -0.000019135 -0.000014883 0.000002281 -0.000090488 0.000079825 0.000156111 0.000016490 0.000017256 -0.000007193 0.000002579 -0.000030039 0.000005474 0.000079541 -0.000000833 -0.000045293 -0.000007868 -0.000078500 -0.000038155 -0.000019433 0.000050320 -0.000008053 -0.000002293 0.000001247 -0.000006730 0.000002655 -0.000003703 0.000000679 -0.000000916 0.000001107 0.000002555 -0.000002119 -0.000000223 -0.000002698 -0.000013167 -0.000018338 0.000004095 0.000006605 0.000034333 0.000012000 0.000005411 -0.000002505 0.000007888 270.1970999999998 AuxInfo=1/0/N:16,15,13,11,17,19,18,14,9,8,12,10,7,5,4,2,3,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:26SO1O1O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s1;s8;s4s7s9;s8;s5s7;s9;s12;s11;s13s15;s14;s6s14;s6s17;s11;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000064792 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H7NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1970999999998 0 1 AuxInfo=1/0/N:16,15,13,11,17,19,18,14,9,8,12,10,7,5,4,2,3,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:26SO1O1O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s1;s8;s4s7s9;s8;s5s7;s9;s12;s11;s13s15;s14;s6s14;s6s17;s11;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5962.inp" -scrdir="/scratch/" chk=000064792-Freq.chk nprocshared=8 mem=31GB #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 000064792 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000085 0.039216 0.012587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.538710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1523.9575753287 212 496 212 71 71 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 26 26 26 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 0 270.1970999999998 AuxInfo=1/0/N:16,15,13,11,17,19,18,14,9,8,12,10,7,5,4,2,3,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:26SO1O1O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s1;s8;s4s7s9;s8;s5s7;s9;s12;s11;s13s15;s14;s6s14;s6s17;s11;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623528 0.000000 1.616709 2.790268 0.000000 4.056831 4.994841 5.061659 0.000000 4.036944 5.072684 4.288725 2.967116 0.000000 4.583957 4.122588 4.890340 6.302169 4.647588 0.000000 1.992251 2.998073 2.968900 2.371242 2.342940 4.381592 0.000000 1.877966 2.873458 2.930628 3.662660 4.814667 6.308776 2.691295 0.000000 2.717324 3.746837 3.828703 2.435120 4.276284 6.590803 2.413445 1.402310 0.000000 2.828168 3.861089 3.901893 1.255503 2.930608 5.702637 1.418849 2.497203 1.502187 0.000000 2.904381 3.571171 3.636981 4.902616 6.172520 7.404465 4.080373 1.398249 2.481008 3.821138 0.000000 3.013584 3.868278 3.481056 3.001213 1.257336 3.709175 1.450995 4.077297 3.784310 2.545058 5.444023 0.000000 4.063381 4.981972 5.090171 2.976975 5.357139 7.954632 3.750116 2.415353 1.411932 2.563886 2.868500 5.049517 0.000000 3.388895 3.734403 3.728104 4.313588 2.401993 2.276215 2.485277 4.893873 4.887484 3.788858 6.178819 1.466433 6.230890 0.000000 4.180493 4.846509 4.940055 5.170164 6.948240 8.634880 4.972474 2.392149 2.827657 4.327623 1.418010 6.373805 2.462648 7.277028 0.000000 4.630655 5.424161 5.536018 4.382944 6.602673 8.870019 4.839268 2.761824 2.434617 3.839283 2.464516 6.208212 1.412730 7.295711 1.417456 0.000000 4.674619 4.996996 4.656085 5.472624 2.986738 2.285169 3.843138 6.250095 6.249306 5.093137 7.509230 2.576840 7.576270 1.455333 8.634871 8.660552 0.000000 3.367560 3.068171 3.945764 5.003228 3.700962 1.389805 3.034955 4.995538 5.209740 4.339005 6.154950 2.586969 6.566914 1.395825 7.331478 7.502704 2.289868 0.000000 5.227033 5.146103 5.243581 6.518203 4.293680 1.419154 4.736144 6.947455 7.107970 6.055146 8.123400 3.680529 8.471843 2.273510 9.332737 9.481269 1.375282 2.258220 0.000000 3.103180 3.522072 3.559760 5.839291 6.776738 7.468143 4.679143 2.187512 3.471298 4.684236 1.093620 5.954105 3.962076 6.491487 2.196163 3.462118 7.758134 6.331024 8.243023 0.000000 4.875025 5.795437 5.907162 2.694110 5.399337 8.392514 4.148542 3.403648 2.162042 2.775618 3.962898 5.289036 1.094660 6.562677 3.466537 2.201278 7.855293 7.009137 8.823901 5.056393 0.000000 5.073263 5.614319 5.705221 6.249358 8.012867 9.540276 6.030571 3.390634 3.922187 5.422116 2.174403 7.425845 3.450394 8.280836 1.094574 2.181178 9.627403 8.272444 10.279392 2.523722 4.370627 0.000000 5.724297 6.482972 6.602964 5.079427 7.482096 9.917430 5.838908 3.856226 3.426682 4.730802 3.449789 7.176952 2.172601 8.313161 2.175613 1.094437 9.671505 8.542643 10.520259 4.360717 2.537686 2.502708 0.000000 5.322721 5.875293 5.131630 5.679732 2.866418 3.342310 4.321230 6.779023 6.666912 5.442744 8.057628 2.918899 7.933514 2.265433 9.122069 9.065071 1.087360 3.337045 2.215121 8.358808 8.128954 10.128737 10.041347 0.000000 3.039961 2.304249 3.949911 4.981991 4.317192 2.109663 3.046746 4.541524 4.859481 4.213810 5.598076 3.102124 6.170605 2.289381 6.760816 6.999435 3.368697 1.086786 3.265415 5.742333 6.685594 7.657743 8.030692 4.397658 0.000000 6.233858 6.070482 6.142098 7.572936 5.253078 2.123873 5.819238 7.992227 8.188734 7.137457 9.135057 4.735647 9.555914 3.352980 10.371918 10.554303 2.275616 3.252918 1.085398 9.197356 9.906672 11.299937 11.597970 2.809909 4.181549 0.000000 C12H7NO5S 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 0 270.1970999999998 AuxInfo=1/0/N:16,15,13,11,17,19,18,14,9,8,12,10,7,5,4,2,3,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:26SO1O1O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;;s1;s1;s8;s4s7s9;s8;s5s7;s9;s12;s11;s13s15;s14;s6s14;s6s17;s11;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7558159 0.2338626 0.1966767 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= 8778 NPrTT= 45569 LenC2= 7691 LenP2D= 24960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1288.29218288741 -1286.50777188066 1.784411006745 -1287.03855346580 -0.530781585139 -1282.51359117373 4.524962292065 -1288.86134507118 -6.347753897446 -1288.74244909372 0.118895977456 -1288.73093754850 0.011511545224 -1288.98969120856 -0.258753660059 -1289.04101220975 -0.051321001190 -1289.04790815661 -0.006895946858 -1289.05034820310 -0.002440046496 -1289.05041288005 -0.000064676951 -1289.05043124336 -0.000018363307 -1289.05043337877 -0.000002135409 -1289.05040696515 0.000026413621 -1289.05040652605 0.000000439104 -1289.05040698502 -0.000000458977 -1289.05040711149 -0.000000126469 -1289.05040725649 -0.000000144998 -1289.05040726979 -0.000000013296 -1289.05040727043 -0.000000000643 -1289.05040727051 -0.000000000083 -1289.05040727054 -0.000000000024 -1289.05040727051 0.000000000024 -1289.05040727 24 1.284020914913e+03 -6.075362494648e+03 1.978333597136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882769. IVT= 156746 IEndB= 156746 NGot= 4160749568 MDV= 3905698492 LenX= 3905698492 LenY= 3905653107 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734057. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 7.90D+02 1.29D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 4.17D+02 4.46D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 2.09D+00 2.64D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 2.55D-03 5.91D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 1.13D-06 1.09D-04. 23 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 1.49D-10 9.10D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 2.32D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 413 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.583 -3.436 177.432 8.281 3.297 103.119 432.030 -15.607 542.782 20.572 35.062 279.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.700S 2017-05-30T10:00:06.000+02:00 -88.33618 -18.85374 -18.80997 -18.80849 -18.78354 -18.78044 -14.07974 -10.05029 -10.04625 -9.99959 -9.98232 -9.97865 -9.97381 -9.97296 -9.96603 -9.96259 -9.96153 -9.94419 -9.92906 -7.92724 -5.94693 -5.94584 -5.94414 -1.04225 -1.01629 -0.99786 -0.97946 -0.92029 -0.87315 -0.84114 -0.76798 -0.75464 -0.74459 -0.70725 -0.67850 -0.65672 -0.60852 -0.59077 -0.56762 -0.54801 -0.52934 -0.51787 -0.49917 -0.48963 -0.46159 -0.45213 -0.44866 -0.44018 -0.43108 -0.42072 -0.41372 -0.41129 -0.40088 -0.39613 -0.38458 -0.37885 -0.37305 -0.36838 -0.36345 -0.34131 -0.31261 -0.29834 -0.28702 -0.28590 -0.28244 -0.27153 -0.26938 -0.26286 -0.25077 -0.23569 -0.23292 -0.15667 -0.12981 -0.10518 -0.09544 -0.08595 -0.04786 -0.03703 -0.02310 0.00500 0.04558 0.06015 0.06982 0.07722 0.08993 0.09733 0.09900 0.10422 0.11498 0.12078 0.13927 0.14775 0.15542 0.16030 0.17751 0.19491 0.20290 0.20807 0.22321 0.22616 0.23371 0.25067 0.25264 0.25763 0.26928 0.27340 0.28916 0.29189 0.29555 0.30502 0.30984 0.31217 0.31652 0.32201 0.33050 0.33581 0.34105 0.34266 0.35447 0.35547 0.36981 0.37242 0.38262 0.39091 0.39526 0.40424 0.41176 0.42074 0.44769 0.44848 0.46173 0.46833 0.48133 0.49182 0.51302 0.52644 0.54943 0.55877 0.57033 0.57167 0.58430 0.59742 0.61266 0.62408 0.63174 0.64268 0.65561 0.66211 0.67565 0.68071 0.69836 0.72790 0.73179 0.75800 0.77310 0.78213 0.79977 0.80608 0.82055 0.83621 0.85510 0.85939 0.87776 0.88826 0.91398 0.92166 0.93382 0.93897 0.94680 0.95673 1.00566 1.01953 1.03916 1.06058 1.08330 1.10447 1.13279 1.13660 1.17712 1.21951 1.24021 1.30966 1.34432 1.37789 1.41493 1.50389 1.63330 1.66094 1.70916 5.03913 5.07426 5.12652 7.38070 22.22066 22.30998 22.43259 22.44920 22.52145 22.53368 22.54244 22.59538 22.61746 22.63091 22.69795 22.73235 31.46946 41.36984 41.39944 41.45062 41.51435 41.53120 191.63003 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 S O O O O O N C C C C C C C C C C C C H H H H H H H 0.892736 -0.483471 -0.458456 -0.173281 -0.162200 -0.195116 -0.490844 -0.123906 0.273449 0.264621 -0.240016 0.201982 -0.312339 0.193609 -0.205406 -0.204994 -0.317890 -0.248611 -0.160029 0.276381 0.287129 0.253146 0.249998 0.283632 0.329476 0.270399 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 18 19 S O O O O O N C C C C C C C C C C C C 0.892736 -0.483471 -0.458456 -0.173281 -0.162200 -0.195116 -0.490844 -0.123906 0.273449 0.264621 0.036364 0.201982 -0.025209 0.193609 0.047740 0.045004 -0.034257 0.080865 0.110369 0.00000 -1.82295569e+00 -7.79242217e-01 -2.72979252e-01 2.59582596e+02 -3.43593904e+00 1.77431829e+02 8.28074178e+00 3.29725378e+00 1.03119367e+02 -6.6797 -4.3695 0.0012 0.0016 0.0017 4.7285 24.2401 44.0544 53.6899 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 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 24.2202 44.0342 53.6856 88.7861 103.2402 123.6383 139.2501 156.6227 188.9222 191.5684 237.4253 248.6014 253.3496 296.8205 304.3981 353.9931 401.9155 418.9426 427.2438 475.2438 494.7216 537.2360 585.7807 595.5609 610.6656 653.9190 659.8652 719.3407 738.6291 740.6573 749.3542 783.7947 797.2933 827.8036 848.5073 855.8196 886.1789 890.6815 907.4648 954.5831 966.3461 972.6111 992.4443 1008.7457 1012.1545 1033.4114 1065.5234 1113.1120 1129.6046 1155.4529 1176.6250 1227.3800 1235.6914 1270.1510 1279.7181 1377.8570 1395.6546 1431.1404 1450.5429 1483.9858 1538.2870 1574.9641 1592.1276 1611.5704 1629.8190 3150.1201 3160.9717 3171.2654 3181.7547 3239.0256 3251.4881 3280.1729 9.0148 4.7321 8.0314 6.6522 11.9362 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